# Verboom jo0401220 CIF for compounds 10b, 12b, 13b, 4a, 18b, and 3c #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jan 8 18:26:45 2004' _audit_creation_method 'PLATON option' _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Crystallographic correspondence author ; Dr. H. Kooijman ; _publ_contact_author_address # Address of author for correspondence ; Bijvoet Center for Biomolecular Research Department of Crystal and Structural Chemistry Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands ; _publ_contact_author_email 'h.kooijman@chem.uu.nl' _publ_contact_author_fax '+31 30 2533940' _publ_contact_author_phone '+31 30 2532533' _publ_requested_journal 'J. Org. Chem.' _publ_contact_letter # Include date of submission ; Date of submission: January 2004 L.S. This CIF submission is intended as supporting information for a paper to be submitted to J. Org. Chem. Yours faithfully, Huub Kooijman ; #=============================================================================== # 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #=============================================================================== # 3. TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and conformational evaluation of p-tert-butylthiacalix[4]arene-crowns ; loop_ _publ_author_name 'Fijs W.B. van Leeuwen' 'Hans Beijleveld' 'Huub Kooijman' 'Anthony L. Spek' 'Willem Verboom' 'David N. Reinhoudt' #=============================================================================== # 4. TEXT _publ_section_exptl_refinement ; The crown ether and the tert-butyl groups containing C17 and C37 are disordered. A two-site disorder model gave satisfactory results. The structure contains 4 cavities, 131 \%A^3 each, with disordered solvent. The solvent contribution to the structure factors was taken into account using the PLATON/SQUEEZE procedure (Spek, 2003). 42 e per cavity were corrected for. ; # Insert blank lines between references _publ_section_references ; Allen, F.H. (2002). Acta Cryst. B58, 380-388. Altomare, A., Burla, M.C., Camalli, M., Cascarano, G.L., Giacovazzo, C. Guagliardi, A., Moliterni, A.G.G., Polidori, G. & Spagna, R. (1999) J. Appl. Cryst. 32, 115-119. Beurskens, P.T., Admiraal, G., Beurskens, G., Bosman, W.P., Garc\'ia-Granda, S., Gould, R.O., Smits, J.M.M. & Smykalla, C. (1999) The DIRDIF99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Boer, J.L. de & Duisenberg, A.J.M. (1984). Acta Cryst. A40, C-410. Boeyens, J.C.A. (1978). J.Cryst.Mol.Struct. 8, 317-320. Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358. Enraf-Nonius (1989). CAD-4 Software. Version 5. Enraf-Nonius, Delft, The Netherlands. Flack, H.D. (1983). Acta Cryst. A39, 876-881. LePage, Y. (1987). J. Appl. Cryst. 20, 264-269. Mackay, A.L. (1984). Acta Cryst. A40, 165-166. Meulenaer, J. de & Tompa, H. (1965). Acta Cryst. 19, 1014-1018. Nonius (1998). Collect Software, Nonius B.V., Delft, The Netherlands. North, A.C.T., Phillips, D.C. & Mathews, F.S. (1968). Acta Cryst. A24, 351-359. Otwinowski, Z. & Minor, W. (1997). Methods in Enzymology, Vol. 276, Macromolecular Crystallography, Part A, edited by C.W. Carter & R.M. Sweet, pp. 307-326. London: Academic Press. Sheldrick, G.M. SHELXL93. Program for crystal structure refinement. University of G"ottingen, Germany, 1993. Sheldrick, G.M. SHELXL97. Program for crystal structure refinement. University of G"ottingen, Germany, 1997. Sheldrick, G.M. SHELXS86. Program for Crystal Structure solution. University of G"ottingen, Germany, 1986. Sheldrick, G.M. SHELXS97. Program for Crystal Structure solution. University of G"ottingen, Germany, 1997. Spek, A.L. (1987). Acta Cryst. C43, 1233-1235. Spek, A.L. (1988). J. Appl. Cryst. 21, 578-579. Spek, A.L. (1990). Acta Cryst. A46, C-34. Spek, A.L. (1997). HELENA, Program for Datareduction, Utrecht University, The Netherlands. Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13. Spek, A.L. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. Wilson, A.J.C. (1992) Ed. International Tables for Crystallography, Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands. ; _publ_section_acknowledgements ; This work was supported in part (ALS) by the Council for the Chemical Sciences of the Netherlands Organization for Scientific Research (CW-NWO). ; _publ_section_figure_captions ; Displacement ellipsoid plot (Spek, 2003) of 10b, drawn at 50% probability level. Hydrogens are omitted for clarity. ; #=============================================================================== data_10b #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H66 O7 S4' _chemical_formula_structural ? _chemical_formula_sum 'C50 H66 O7 S4' _chemical_formula_iupac ? _chemical_formula_weight 907.31 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z -x,-y,-z 1/2+x,y,1/2-z 1/2-x,1/2+y,1/2+z x,1/2-y,z _cell_length_a 28.704(2) _cell_length_b 12.6928(10) _cell_length_c 14.2236(10) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5182.1(7) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 799 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.163 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1944 _exptl_absorpt_coefficient_mu 0.229 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 6218 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0288 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 37 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 1.42 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measured_fraction_theta_full 0.999 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 6218 # number of reflections > n sig(I) _reflns_number_gt 4732 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.0775P)^2^+4.75P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment 'mixed' _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6218 _refine_ls_number_parameters 291 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.0799 _refine_ls_R_factor_gt 0.0613 _refine_ls_wR_factor_ref 0.1646 _refine_ls_wR_factor_gt 0.1554 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.611 _refine_diff_density_min -0.411 _refine_diff_density_rms 0.061 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags S1 S Uani 0.08023(2) 0.53119(5) 0.48571(4) 1.000 0.0375(2) . . S2 S Uani 0.13934(2) 0.53043(5) 0.11376(4) 1.000 0.0387(2) . . O41 O Uiso 0.14741(10) 0.6012(2) 0.3180(2) 0.521(3) 0.0269(7) . . O44 O Uiso 0.25869(11) 0.5204(3) 0.4018(2) 0.521(3) 0.0338(8) . . O47 O Uani 0.30633(8) 0.75000 0.39234(16) 1.000 0.0433(8) . . O61 O Uani 0.09476(7) 0.75000 0.12407(18) 1.000 0.0419(8) . . O71 O Uani 0.04403(8) 0.75000 0.43375(16) 1.000 0.0396(8) . . C1 C Uani 0.06978(8) 0.5387(2) 0.36286(16) 1.000 0.0336(7) . . C2 C Uani 0.02423(7) 0.52462(17) 0.33250(15) 1.000 0.0280(6) . . C3 C Uani 0.01298(7) 0.51922(17) 0.23726(15) 1.000 0.0270(6) . . C4 C Uani 0.04965(7) 0.52578(18) 0.17315(15) 1.000 0.0293(6) . . C5 C Uani 0.09554(8) 0.5396(2) 0.20196(16) 1.000 0.0344(7) . . C6 C Uani 0.10603(8) 0.5488(3) 0.29700(18) 1.000 0.0459(9) . . C7 C Uani -0.03815(8) 0.5056(2) 0.20702(16) 1.000 0.0364(7) . . C8 C Uani -0.06905(10) 0.5828(4) 0.2578(2) 1.000 0.0739(13) . . C9 C Uani -0.04418(9) 0.5180(3) 0.10146(18) 1.000 0.0571(12) . . C10 C Uani -0.05329(11) 0.3934(3) 0.2347(3) 1.000 0.0714(13) . . C11 C Uani 0.16681(7) 0.65523(19) 0.10718(14) 1.000 0.0293(6) . . C12 C Uani 0.21463(7) 0.65614(19) 0.08979(14) 1.000 0.0289(6) . . C13 C Uani 0.23914(10) 0.75000 0.0788(2) 1.000 0.0290(9) . . C16 C Uani 0.14217(10) 0.75000 0.1116(2) 1.000 0.0303(9) . . C17 C Uani 0.29179(10) 0.75000 0.0559(2) 1.000 0.0315(9) . . C18 C Uiso 0.29693(19) 0.7770(4) -0.0484(4) 0.500 0.0520(15) . . C19 C Uiso 0.3176(2) 0.8256(5) 0.1198(5) 0.500 0.0500(13) . . C20 C Uiso 0.31409(18) 0.6407(4) 0.0748(4) 0.500 0.0422(12) . . C33 C Uani 0.16153(10) 0.75000 0.6100(2) 1.000 0.0284(9) . . C34 C Uani 0.14240(7) 0.65625(19) 0.57709(15) 1.000 0.0308(6) . . C35 C Uani 0.10384(7) 0.6555(2) 0.51725(14) 1.000 0.0310(6) . . C36 C Uani 0.08320(10) 0.75000 0.4897(2) 1.000 0.0313(9) . . C37 C Uani 0.20239(11) 0.75000 0.6800(2) 1.000 0.0324(9) . . C38 C Uiso 0.18333(17) 0.7750(4) 0.7786(3) 0.500 0.0453(13) . . C39 C Uiso 0.2283(2) 0.6430(5) 0.6846(4) 0.500 0.0407(12) . . C40 C Uiso 0.2379(2) 0.8339(5) 0.6522(5) 0.500 0.0485(14) . . C42 C Uiso 0.18150(17) 0.5251(4) 0.3480(3) 0.521(3) 0.0343(10) . . C43 C Uiso 0.22565(16) 0.5871(4) 0.3584(4) 0.521(3) 0.0351(11) . . C45 C Uani 0.30318(9) 0.5614(3) 0.3898(2) 1.000 0.0524(10) . . C46 C Uani 0.32226(8) 0.6570(2) 0.43814(18) 1.000 0.0461(9) . . C62 C Uani 0.06975(13) 0.75000 0.0368(3) 1.000 0.0570(15) . . C72 C Uani 0.00122(12) 0.75000 0.4864(3) 1.000 0.0499(13) . . O94 O Uiso 0.25033(12) 0.5739(3) 0.4037(2) 0.479(3) 0.0340 . . C92 C Uiso 0.17732(17) 0.6292(4) 0.3385(4) 0.479(3) 0.0340 . . C93 C Uiso 0.22823(18) 0.6127(4) 0.3199(4) 0.479(3) 0.0350 . . O91 O Uiso 0.15300(11) 0.5282(3) 0.3342(2) 0.479(3) 0.0270 . . H8B H Uiso -0.10150 0.57120 0.23940 1.000 0.1110 calc R H9A H Uiso -0.02490 0.46590 0.06880 1.000 0.0860 calc R H9B H Uiso -0.03460 0.58910 0.08270 1.000 0.0860 calc R H8C H Uiso -0.05990 0.65490 0.24130 1.000 0.1110 calc R H10A H Uiso -0.04750 0.38240 0.30190 1.000 0.1070 calc R H10B H Uiso -0.03540 0.34200 0.19810 1.000 0.1070 calc R H10C H Uiso -0.08660 0.38460 0.22170 1.000 0.1070 calc R H12 H Uiso 0.23090 0.59110 0.08530 1.000 0.0350 calc R H18A H Uiso 0.28650 0.84950 -0.05930 0.500 0.0780 calc R H18B H Uiso 0.27790 0.72850 -0.08590 0.500 0.0780 calc R H9C H Uiso -0.07700 0.50710 0.08480 1.000 0.0860 calc R H2 H Uiso 0.00010 0.51850 0.37780 1.000 0.0340 calc R H4 H Uiso 0.04310 0.52070 0.10790 1.000 0.0350 calc R H8A H Uiso -0.06590 0.57280 0.32580 1.000 0.1110 calc R H20A H Uiso 0.30860 0.62050 0.14040 0.500 0.0630 calc R H20B H Uiso 0.34770 0.64440 0.06300 0.500 0.0630 calc R H20C H Uiso 0.30010 0.58820 0.03300 0.500 0.0630 calc R H34 H Uiso 0.15590 0.59120 0.59580 1.000 0.0370 calc R H38A H Uiso 0.16070 0.72100 0.79690 0.500 0.0680 calc R H38B H Uiso 0.16810 0.84410 0.77790 0.500 0.0680 calc R H38C H Uiso 0.20910 0.77590 0.82390 0.500 0.0680 calc R H39A H Uiso 0.20730 0.58920 0.71020 0.500 0.0610 calc R H39B H Uiso 0.25560 0.64980 0.72530 0.500 0.0610 calc R H39C H Uiso 0.23820 0.62250 0.62120 0.500 0.0610 calc R H40A H Uiso 0.24840 0.82130 0.58760 0.500 0.0730 calc R H40B H Uiso 0.26470 0.83060 0.69490 0.500 0.0730 calc R H40C H Uiso 0.22350 0.90370 0.65640 0.500 0.0730 calc R H42A H Uiso 0.18520 0.46880 0.30040 0.521(3) 0.0410 calc R H42B H Uiso 0.17240 0.49270 0.40850 0.521(3) 0.0410 calc R H43A H Uiso 0.23710 0.61020 0.29610 0.521(3) 0.0420 calc R H43B H Uiso 0.22020 0.65030 0.39770 0.521(3) 0.0420 calc R H45A H Uiso 0.30650 0.57510 0.32150 0.521(3) 0.0630 calc R H45B H Uiso 0.32500 0.50330 0.40470 0.521(3) 0.0630 calc R H46A H Uiso 0.31200 0.65750 0.50460 1.000 0.0550 calc R H46B H Uiso 0.35670 0.65490 0.43700 1.000 0.0550 calc R H62A H Uiso 0.03620 0.75000 0.04950 1.000 0.0850 calc R H62B H Uiso 0.07800 0.68700 0.00070 0.500 0.0850 calc R H62C H Uiso 0.07800 0.81300 0.00070 0.500 0.0850 calc R H72A H Uiso -0.02530 0.75000 0.44290 1.000 0.0750 calc R H72B H Uiso -0.00010 0.81300 0.52610 0.500 0.0750 calc R H72C H Uiso -0.00010 0.68700 0.52610 0.500 0.0750 calc R H18C H Uiso 0.32970 0.77010 -0.06700 0.500 0.0780 calc R H19A H Uiso 0.31120 0.80750 0.18560 0.500 0.0750 calc R H19B H Uiso 0.30710 0.89770 0.10740 0.500 0.0750 calc R H19C H Uiso 0.35110 0.82030 0.10790 0.500 0.0750 calc R H45C H Uiso 0.31480 0.49590 0.41940 0.479(3) 0.0630 calc R H45D H Uiso 0.31140 0.56110 0.32220 0.479(3) 0.0630 calc R H92A H Uiso 0.17300 0.66110 0.40150 0.479(3) 0.0410 calc R H92B H Uiso 0.16420 0.67790 0.29110 0.479(3) 0.0410 calc R H93A H Uiso 0.23230 0.56150 0.26810 0.479(3) 0.0420 calc R H93B H Uiso 0.24270 0.68020 0.30080 0.479(3) 0.0420 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0318(3) 0.0548(4) 0.0259(3) -0.0060(3) -0.0051(2) -0.0079(3) S2 0.0296(3) 0.0509(4) 0.0357(3) -0.0158(3) 0.0116(2) -0.0133(3) O47 0.0277(12) 0.0702(18) 0.0321(12) 0.0000 -0.0076(10) 0.0000 O61 0.0191(10) 0.0589(16) 0.0478(15) 0.0000 0.0054(10) 0.0000 O71 0.0270(11) 0.0627(16) 0.0290(12) 0.0000 -0.0103(9) 0.0000 C1 0.0285(11) 0.0477(14) 0.0247(11) -0.0089(10) -0.0019(9) -0.0076(10) C2 0.0244(10) 0.0335(12) 0.0261(10) -0.0035(9) 0.0022(8) -0.0060(9) C3 0.0233(10) 0.0306(11) 0.0270(10) -0.0029(9) 0.0000(8) -0.0047(9) C4 0.0291(11) 0.0342(12) 0.0247(10) -0.0061(9) 0.0012(8) -0.0061(9) C5 0.0278(11) 0.0440(14) 0.0315(12) -0.0105(10) 0.0086(9) -0.0138(10) C6 0.0227(11) 0.078(2) 0.0371(13) -0.0203(13) 0.0009(10) -0.0171(12) C7 0.0233(10) 0.0571(15) 0.0288(11) -0.0059(11) -0.0015(9) -0.0034(10) C8 0.0405(15) 0.128(3) 0.0533(18) -0.028(2) -0.0143(14) 0.0326(19) C9 0.0326(13) 0.108(3) 0.0308(13) -0.0034(15) -0.0055(10) -0.0068(15) C10 0.0451(17) 0.092(3) 0.077(2) 0.008(2) -0.0089(16) -0.0381(18) C11 0.0234(10) 0.0443(13) 0.0201(10) -0.0013(9) 0.0018(8) -0.0048(9) C12 0.0226(10) 0.0391(12) 0.0251(10) -0.0024(9) 0.0018(8) 0.0015(9) C13 0.0194(14) 0.0418(18) 0.0258(15) 0.0000 0.0030(11) 0.0000 C16 0.0171(13) 0.051(2) 0.0229(15) 0.0000 0.0026(11) 0.0000 C17 0.0160(13) 0.0422(18) 0.0363(17) 0.0000 0.0029(12) 0.0000 C33 0.0247(14) 0.0410(18) 0.0195(14) 0.0000 -0.0025(11) 0.0000 C34 0.0265(10) 0.0430(13) 0.0230(10) -0.0013(9) -0.0025(8) 0.0029(9) C35 0.0236(10) 0.0501(14) 0.0192(9) -0.0065(10) -0.0007(8) -0.0018(10) C36 0.0210(14) 0.057(2) 0.0158(13) 0.0000 -0.0028(11) 0.0000 C37 0.0271(15) 0.0386(18) 0.0314(16) 0.0000 -0.0094(13) 0.0000 C45 0.0327(13) 0.077(2) 0.0474(16) 0.0130(14) -0.0135(11) -0.0194(13) C46 0.0253(11) 0.075(2) 0.0379(14) 0.0086(13) -0.0078(10) -0.0034(12) C62 0.0310(19) 0.067(3) 0.073(3) 0.0000 -0.0207(19) 0.0000 C72 0.0228(16) 0.074(3) 0.053(2) 0.0000 -0.0040(16) 0.0000 #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.776(2) . . yes S1 C35 1.775(3) . . yes S2 C5 1.780(2) . . yes S2 C11 1.772(2) . . yes O41 C6 1.394(4) . . yes O41 C42 1.440(6) . . yes O44 C43 1.413(6) . . yes O44 C45 1.390(4) . . yes O47 C46 1.424(3) . . yes O47 C46 1.424(3) . 8_565 yes O61 C16 1.372(4) . . yes O61 C62 1.434(5) . . yes O71 C36 1.378(4) . . yes O71 C72 1.439(4) . . yes O91 C92 1.461(6) . . yes O91 C6 1.472(4) . . yes O94 C45 1.538(4) . . yes O94 C93 1.437(6) . . yes C1 C2 1.389(3) . . no C1 C6 1.406(3) . . no C2 C3 1.394(3) . . no C3 C7 1.539(3) . . no C3 C4 1.395(3) . . no C4 C5 1.391(3) . . no C5 C6 1.390(3) . . no C7 C9 1.520(3) . . no C7 C10 1.540(5) . . no C7 C8 1.506(5) . . no C11 C12 1.395(3) . . no C11 C16 1.397(3) . . no C12 C13 1.392(3) . . no C13 C17 1.546(4) . . no C17 C19 1.515(7) . . no C17 C20 1.551(5) . . no C17 C18 1.530(6) . 8_565 no C17 C18 1.530(6) . . no C17 C19 1.515(7) . 8_565 no C17 C20 1.551(5) . 8_565 no C33 C34 1.392(3) . 8_565 no C33 C34 1.392(3) . . no C33 C37 1.539(4) . . no C34 C35 1.396(3) . . no C35 C36 1.394(3) . . no C37 C38 1.539(5) . . no C37 C40 1.526(7) . 8_565 no C37 C40 1.526(7) . . no C37 C38 1.539(5) . 8_565 no C37 C39 1.550(6) . . no C37 C39 1.550(6) . 8_565 no C42 C43 1.499(7) . . no C45 C46 1.498(4) . . no C92 C93 1.500(7) . . no C2 H2 0.9492 . . no C4 H4 0.9491 . . no C8 H8A 0.9797 . . no C8 H8B 0.9787 . . no C8 H8C 0.9806 . . no C9 H9A 0.9795 . . no C9 H9B 0.9804 . . no C9 H9C 0.9812 . . no C10 H10A 0.9802 . . no C10 H10B 0.9800 . . no C10 H10C 0.9802 . . no C12 H12 0.9506 . . no C18 H18A 0.9800 . . no C18 H18B 0.9807 . . no C18 H18C 0.9810 . . no C19 H19A 0.9811 . . no C19 H19B 0.9795 . . no C19 H19C 0.9787 . . no C20 H20A 0.9804 . . no C20 H20B 0.9804 . . no C20 H20C 0.9792 . . no C34 H34 0.9501 . . no C38 H38A 0.9795 . . no C38 H38B 0.9800 . . no C38 H38C 0.9810 . . no C39 H39A 0.9809 . . no C39 H39B 0.9781 . . no C39 H39C 0.9806 . . no C40 H40A 0.9801 . . no C40 H40B 0.9810 . . no C40 H40C 0.9795 . . no C42 H42A 0.9901 . . no C42 H42B 0.9889 . . no C43 H43A 0.9896 . . no C43 H43B 0.9902 . . no C45 H45A 0.9915 . . no C45 H45B 0.9905 . . no C45 H45C 0.9898 . . no C45 H45D 0.9900 . . no C46 H46A 0.9901 . . no C46 H46B 0.9891 . . no C62 H62A 0.9798 . . no C62 H62B 0.9794 . . no C62 H62C 0.9794 . . no C72 H72A 0.9810 . . no C72 H72B 0.9797 . . no C72 H72C 0.9797 . . no C92 H92A 0.9911 . . no C92 H92B 0.9892 . . no C93 H93A 0.9894 . . no C93 H93B 0.9901 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C35 105.40(11) . . . yes C5 S2 C11 107.04(11) . . . yes C6 O41 C42 108.8(3) . . . yes C43 O44 C45 109.8(3) . . . yes C46 O47 C46 112.0(2) . . 8_565 yes C16 O61 C62 112.6(3) . . . yes C36 O71 C72 113.4(3) . . . yes C6 O91 C92 107.3(3) . . . yes C45 O94 C93 111.4(3) . . . yes S1 C1 C2 117.28(17) . . . yes S1 C1 C6 122.39(18) . . . yes C2 C1 C6 120.1(2) . . . no C1 C2 C3 121.78(19) . . . no C4 C3 C7 122.92(19) . . . no C2 C3 C4 117.22(19) . . . no C2 C3 C7 119.86(18) . . . no C3 C4 C5 122.0(2) . . . no C4 C5 C6 120.2(2) . . . no S2 C5 C4 116.95(17) . . . yes S2 C5 C6 122.55(18) . . . yes C1 C6 C5 118.7(2) . . . no O91 C6 C1 115.0(2) . . . yes O91 C6 C5 122.2(2) . . . yes O41 C6 C1 122.1(3) . . . yes O41 C6 C5 115.7(2) . . . yes C3 C7 C10 107.6(2) . . . no C3 C7 C8 110.8(2) . . . no C3 C7 C9 111.91(19) . . . no C9 C7 C10 108.4(3) . . . no C8 C7 C9 109.8(2) . . . no C8 C7 C10 108.2(3) . . . no S2 C11 C12 117.05(18) . . . yes S2 C11 C16 122.83(17) . . . yes C12 C11 C16 119.9(2) . . . no C11 C12 C13 121.6(2) . . . no C12 C13 C17 121.17(13) 8_565 . . no C12 C13 C12 117.7(2) . . 8_565 no C12 C13 C17 121.17(13) . . . no C11 C16 C11 118.9(2) . . 8_565 no O61 C16 C11 120.53(13) . . 8_565 yes O61 C16 C11 120.52(13) . . . yes C13 C17 C18 107.4(3) . . . no C13 C17 C18 107.4(3) . . 8_565 no C13 C17 C19 110.6(3) . . . no C13 C17 C20 111.5(2) . . . no C18 C17 C19 113.1(3) . . . no C18 C17 C20 109.2(3) . . . no C18 C17 C18 25.9(3) . . 8_565 no C18 C17 C19 132.6(4) . . 8_565 no C18 C17 C20 85.9(3) . . 8_565 no C13 C17 C19 110.6(3) . . 8_565 no C13 C17 C20 111.5(2) . . 8_565 no C19 C17 C19 78.6(4) . . 8_565 no C19 C17 C20 29.3(3) . . 8_565 no C18 C17 C20 85.9(3) 8_565 . . no C19 C17 C20 29.3(3) 8_565 . . no C20 C17 C20 126.8(3) . . 8_565 no C18 C17 C19 113.1(3) 8_565 . 8_565 no C18 C17 C20 109.2(3) 8_565 . 8_565 no C19 C17 C20 105.1(4) 8_565 . 8_565 no C18 C17 C19 132.6(4) 8_565 . . no C19 C17 C20 105.1(4) . . . no C34 C33 C34 117.5(2) . . 8_565 no C34 C33 C37 121.23(13) . . . no C34 C33 C37 121.23(13) 8_565 . . no C33 C34 C35 121.6(2) . . . no S1 C35 C34 117.57(18) . . . yes C34 C35 C36 120.2(2) . . . no S1 C35 C36 122.11(17) . . . yes C35 C36 C35 118.7(2) . . 8_565 no O71 C36 C35 120.62(13) . . 8_565 yes O71 C36 C35 120.62(13) . . . yes C33 C37 C38 108.6(3) . . . no C33 C37 C38 108.6(3) . . 8_565 no C33 C37 C39 113.2(2) . . . no C33 C37 C40 110.0(3) . . . no C38 C37 C39 108.2(3) . . . no C38 C37 C40 109.3(3) . . . no C38 C37 C38 23.8(3) . . 8_565 no C38 C37 C39 87.2(3) . . 8_565 no C38 C37 C40 128.1(4) . . 8_565 no C33 C37 C39 113.2(2) . . 8_565 no C33 C37 C40 110.0(3) . . 8_565 no C39 C37 C39 122.4(4) . . 8_565 no C39 C37 C40 22.9(3) . . 8_565 no C38 C37 C40 128.1(4) 8_565 . . no C39 C37 C40 22.9(3) 8_565 . . no C40 C37 C40 88.5(4) . . 8_565 no C38 C37 C39 108.2(3) 8_565 . 8_565 no C38 C37 C40 109.3(3) 8_565 . 8_565 no C39 C37 C40 107.6(4) 8_565 . 8_565 no C38 C37 C39 87.2(3) 8_565 . . no C39 C37 C40 107.6(4) . . . no O41 C42 C43 104.6(4) . . . yes O44 C43 C42 107.2(4) . . . yes O44 C45 C46 125.7(3) . . . yes O94 C45 C46 102.6(3) . . . yes O47 C46 C45 110.1(2) . . . yes O91 C92 C93 109.6(4) . . . yes O94 C93 C92 109.4(4) . . . yes C1 C2 H2 119.11 . . . no C3 C2 H2 119.11 . . . no C3 C4 H4 119.05 . . . no C5 C4 H4 118.97 . . . no C7 C8 H8A 109.56 . . . no C7 C8 H8B 109.53 . . . no C7 C8 H8C 109.55 . . . no H8A C8 H8B 109.41 . . . no H8A C8 H8C 109.42 . . . no H8B C8 H8C 109.35 . . . no C7 C9 H9A 109.53 . . . no C7 C9 H9B 109.41 . . . no C7 C9 H9C 109.47 . . . no H9A C9 H9B 109.51 . . . no H9A C9 H9C 109.43 . . . no H9B C9 H9C 109.47 . . . no C7 C10 H10A 109.46 . . . no C7 C10 H10B 109.39 . . . no C7 C10 H10C 109.41 . . . no H10A C10 H10B 109.53 . . . no H10A C10 H10C 109.46 . . . no H10B C10 H10C 109.58 . . . no C11 C12 H12 119.22 . . . no C13 C12 H12 119.16 . . . no C17 C18 H18A 109.53 . . . no C17 C18 H18B 109.46 . . . no C17 C18 H18C 109.51 . . . no H18A C18 H18B 109.46 . . . no H18A C18 H18C 109.52 . . . no H18B C18 H18C 109.35 . . . no C17 C19 H19A 109.41 . . . no C17 C19 H19B 109.47 . . . no C17 C19 H19C 109.46 . . . no H19A C19 H19B 109.45 . . . no H19A C19 H19C 109.44 . . . no H19B C19 H19C 109.60 . . . no C17 C20 H20A 109.42 . . . no C17 C20 H20B 109.48 . . . no C17 C20 H20C 109.52 . . . no H20A C20 H20B 109.49 . . . no H20A C20 H20C 109.51 . . . no H20B C20 H20C 109.40 . . . no C33 C34 H34 119.21 . . . no C35 C34 H34 119.22 . . . no C37 C38 H38A 109.50 . . . no C37 C38 H38B 109.51 . . . no C37 C38 H38C 109.45 . . . no H38A C38 H38B 109.46 . . . no H38A C38 H38C 109.49 . . . no H38B C38 H38C 109.43 . . . no C37 C39 H39A 109.32 . . . no C37 C39 H39B 109.40 . . . no C37 C39 H39C 109.44 . . . no H39A C39 H39B 109.51 . . . no H39A C39 H39C 109.55 . . . no H39B C39 H39C 109.60 . . . no C37 C40 H40A 109.54 . . . no C37 C40 H40B 109.48 . . . no C37 C40 H40C 109.48 . . . no H40A C40 H40B 109.41 . . . no H40A C40 H40C 109.54 . . . no H40B C40 H40C 109.38 . . . no O41 C42 H42A 110.76 . . . no O41 C42 H42B 110.94 . . . no C43 C42 H42A 110.84 . . . no C43 C42 H42B 110.84 . . . no H42A C42 H42B 108.86 . . . no O44 C43 H43A 110.23 . . . no O44 C43 H43B 110.17 . . . no C42 C43 H43A 110.36 . . . no C42 C43 H43B 110.33 . . . no H43A C43 H43B 108.54 . . . no O44 C45 H45A 105.92 . . . no O44 C45 H45B 106.02 . . . no C46 C45 H45A 105.81 . . . no C46 C45 H45B 105.88 . . . no C46 C45 H45C 111.21 . . . no C46 C45 H45D 111.20 . . . no H45A C45 H45B 106.23 . . . no O94 C45 H45C 111.37 . . . no O94 C45 H45D 111.12 . . . no H45C C45 H45D 109.24 . . . no O47 C46 H46A 109.63 . . . no O47 C46 H46B 109.62 . . . no C45 C46 H46A 109.55 . . . no C45 C46 H46B 109.63 . . . no H46A C46 H46B 108.25 . . . no O61 C62 H62A 109.42 . . . no O61 C62 H62B 109.44 . . . no O61 C62 H62C 109.44 . . . no H62A C62 H62B 109.53 . . . no H62A C62 H62C 109.53 . . . no H62B C62 H62C 109.47 . . . no O71 C72 H72A 109.54 . . . no O71 C72 H72B 109.45 . . . no O71 C72 H72C 109.45 . . . no H72A C72 H72B 109.48 . . . no H72A C72 H72C 109.48 . . . no H72B C72 H72C 109.42 . . . no O91 C92 H92A 109.67 . . . no O91 C92 H92B 109.75 . . . no C93 C92 H92A 109.78 . . . no C93 C92 H92B 109.75 . . . no H92A C92 H92B 108.26 . . . no O94 C93 H93A 109.90 . . . no O94 C93 H93B 109.81 . . . no C92 C93 H93A 109.76 . . . no C92 C93 H93B 109.65 . . . no H93A C93 H93B 108.33 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C35 S1 C1 C2 -120.19(19) . . . . no C35 S1 C1 C6 65.5(3) . . . . no C1 S1 C35 C34 -135.60(17) . . . . no C1 S1 C35 C36 49.0(2) . . . . no C11 S2 C5 C4 116.9(2) . . . . no C11 S2 C5 C6 -69.8(3) . . . . no C5 S2 C11 C12 143.71(16) . . . . no C5 S2 C11 C16 -41.2(2) . . . . no C42 O41 C6 C1 95.2(4) . . . . no C42 O41 C6 C5 -106.3(3) . . . . no C6 O41 C42 C43 174.0(3) . . . . no C45 O44 C43 C42 163.4(3) . . . . no C43 O44 C45 C46 72.0(4) . . . . no C46 O47 C46 C45 177.8(2) 8_565 . . . no C62 O61 C16 C11 -91.4(2) . . . . no C72 O71 C36 C35 91.1(2) . . . . no S1 C1 C2 C3 -173.92(18) . . . . no C6 C1 C2 C3 0.5(4) . . . . no S1 C1 C6 O41 -30.9(4) . . . . no S1 C1 C6 C5 171.3(2) . . . . no C2 C1 C6 O41 155.0(3) . . . . no C2 C1 C6 C5 -2.9(5) . . . . no C1 C2 C3 C4 1.7(3) . . . . no C1 C2 C3 C7 -178.9(2) . . . . no C2 C3 C7 C9 171.4(2) . . . . no C2 C3 C7 C8 48.4(3) . . . . no C7 C3 C4 C5 179.1(2) . . . . no C2 C3 C4 C5 -1.5(3) . . . . no C4 C3 C7 C9 -9.2(3) . . . . no C2 C3 C7 C10 -69.6(3) . . . . no C4 C3 C7 C8 -132.1(3) . . . . no C4 C3 C7 C10 109.8(3) . . . . no C3 C4 C5 C6 -0.9(4) . . . . no C3 C4 C5 S2 172.52(18) . . . . no S2 C5 C6 O41 30.8(4) . . . . no C4 C5 C6 C1 3.1(5) . . . . no S2 C5 C6 C1 -170.0(2) . . . . no C4 C5 C6 O41 -156.2(3) . . . . no C12 C11 C16 O61 176.8(2) . . . . no S2 C11 C12 C13 176.86(19) . . . . no C16 C11 C12 C13 1.6(3) . . . . no S2 C11 C16 O61 1.8(4) . . . . no S2 C11 C16 C11 179.10(18) . . . 8_565 no C12 C11 C16 C11 -5.9(3) . . . 8_565 no C11 C12 C13 C17 -177.7(2) . . . . no C11 C12 C13 C12 2.7(4) . . . 8_565 no C12 C13 C17 C20 -15.8(4) . . . . no C12 C13 C17 C18 76.6(3) . . . 8_565 no C12 C13 C17 C18 103.8(3) . . . . no C12 C13 C17 C19 -132.4(3) . . . . no C12 C13 C17 C20 -163.8(3) . . . 8_565 no C12 C13 C17 C18 -76.6(3) 8_565 . . . no C12 C13 C17 C19 -47.2(4) . . . 8_565 no C12 C13 C17 C20 163.8(3) 8_565 . . . no C12 C13 C17 C19 47.2(4) 8_565 . . . no C34 C33 C37 C39 17.6(4) . . . . no C34 C33 C37 C38 -102.6(3) . . . . no C37 C33 C34 C35 176.8(2) . . . . no C34 C33 C34 C35 -3.4(4) 8_565 . . . no C34 C33 C37 C40 -42.0(4) 8_565 . . . no C34 C33 C37 C40 137.9(3) . . . . no C34 C33 C37 C38 -77.5(3) . . . 8_565 no C34 C33 C37 C39 162.3(3) . . . 8_565 no C34 C33 C37 C40 42.0(4) . . . 8_565 no C34 C33 C37 C38 77.5(3) 8_565 . . . no C34 C33 C37 C39 -162.3(3) 8_565 . . . no C33 C34 C35 S1 -176.15(19) . . . . no C33 C34 C35 C36 -0.7(3) . . . . no S1 C35 C36 O71 -2.1(3) . . . . no C34 C35 C36 C35 4.7(4) . . . 8_565 no S1 C35 C36 C35 -180.00(18) . . . 8_565 no C34 C35 C36 O71 -177.4(2) . . . . no O41 C42 C43 O44 171.0(3) . . . . no O44 C45 C46 O47 -80.3(4) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 O41 3.194(3) . . no S1 O71 3.0560(12) . . no S1 C42 3.506(5) . . no S1 C72 3.586(2) . . no S1 O91 3.001(3) . . no S2 O61 3.0702(11) . . no S2 C42 3.545(4) . . no S2 O41 3.050(3) . . no S2 C46 3.621(3) . 2_564 no S2 O91 3.160(3) . . no S2 C62 3.599(3) . . no S2 C92 3.603(6) . . no S1 H72C 3.0916 . . no S1 H2 3.0795 . 5_566 no S1 H8A 3.0165 . 5_566 no S1 H42B 2.9059 . . no S1 H72C 3.0916 . . no S2 H42A 3.0647 . . no S2 H62B 3.1041 . . no S2 H45B 3.1738 . 2_564 no S2 H46A 3.1704 . 2_564 no S2 H45C 3.0801 . 2_564 no S2 H62B 3.1041 . . no O41 S1 3.194(3) . . no O41 S2 3.050(3) . . no O41 C11 3.126(3) . . no O41 C35 3.174(3) . . no O44 O47 3.222(4) . . no O47 O44 3.222(4) . . no O47 C43 3.142(5) . . no O47 O94 2.758(4) . 8_565 no O47 O94 2.758(4) . . no O47 C93 3.021(6) . . no O47 O44 3.222(4) . 8_565 no O47 C43 3.142(5) . 8_565 no O47 C93 3.021(6) . 8_565 no O61 S2 3.0702(11) . . no O61 S2 3.0702(11) . 8_565 no O61 C5 2.891(3) . 8_565 no O61 C5 2.891(3) . . no O61 C4 3.204(2) . . no O61 C4 3.204(2) . 8_565 no O71 C2 3.253(2) . . no O71 S1 3.0560(12) . . no O71 C2 3.253(2) . 8_565 no O71 S1 3.0560(12) . 8_565 no O71 C1 2.959(3) . . no O71 C1 2.959(3) . 8_565 no O91 S1 3.001(3) . . no O91 O94 3.020(5) . . no O91 C35 3.374(4) . . no O91 S2 3.160(3) . . no O94 O47 2.758(4) . . no O94 O91 3.020(5) . . no O47 H93B 2.4117 . 8_565 no O47 H43B 2.7784 . . no O47 H93B 2.4117 . . no O47 H43B 2.7784 . 8_565 no C1 O71 2.959(3) . . no C2 O71 3.253(2) . . no C4 O61 3.204(2) . . no C4 C62 3.492(3) . . no C5 O61 2.891(3) . . no C11 C92 3.321(6) . . no C11 O41 3.126(3) . . no C11 C93 3.543(6) . . no C12 C93 3.342(6) . . no C34 C92 3.555(6) . . no C35 O41 3.174(3) . . no C35 C92 3.320(6) . . no C35 O91 3.374(4) . . no C42 S2 3.545(4) . . no C42 S1 3.506(5) . . no C43 O47 3.142(5) . . no C46 S2 3.621(3) . 2_565 no C62 S2 3.599(3) . . no C62 S2 3.599(3) . 8_565 no C62 C4 3.492(3) . . no C62 C4 3.492(3) . 8_565 no C72 S1 3.586(2) . . no C72 S1 3.586(2) . 8_565 no C92 C93 3.597(7) . 8_565 no C92 C11 3.321(6) . . no C92 C35 3.320(6) . . no C92 C34 3.555(6) . . no C92 S2 3.603(6) . . no C92 C92 3.067(7) . 8_565 no C93 C12 3.342(6) . . no C93 C92 3.597(7) . 8_565 no C93 C93 3.485(7) . 8_565 no C93 O47 3.021(6) . . no C93 C11 3.543(6) . . no C1 H42B 3.0723 . . no C2 H10A 2.7726 . . no C2 H8A 2.6601 . . no C4 H9A 2.7129 . . no C4 H9B 2.8547 . . no C5 H92B 2.9280 . . no C5 H42A 3.0646 . . no C8 H2 2.7421 . . no C9 H4 2.5072 . . no C9 H4 3.0183 . 5_565 no C10 H10B 3.0761 . 8_555 no C10 H2 3.0021 . . no C11 H62B 2.9925 . . no C11 H62B 2.9925 . . no C11 H92B 2.6328 . . no C12 H20A 2.8281 . . no C12 H43A 3.0606 . . no C12 H19B 2.7522 . 8_565 no C12 H20C 2.7230 . . no C12 H18A 2.9594 . 8_565 no C12 H93A 2.8518 . . no C16 H92B 2.7849 . 8_565 no C16 H92B 2.7849 . . no C19 H12 2.7481 . 8_565 no C20 H12 2.4740 . . no C20 H34 3.0814 . 2_564 no C34 H92A 2.6482 . . no C34 H38B 2.9500 . 8_565 no C34 H39C 2.8529 . . no C34 H40C 2.6964 . 8_565 no C34 H39A 2.7891 . . no C34 H40A 3.0596 . 8_565 no C35 H72C 3.0128 . . no C35 H10A 3.0763 . 5_566 no C35 H72C 3.0128 . . no C35 H92A 2.5800 . . no C36 H92A 3.0808 . . no C36 H92A 3.0808 . 8_565 no C39 H34 2.5192 . . no C40 H46A 2.9906 . 8_565 no C40 H34 2.6622 . 8_565 no C46 H93B 3.0196 . . no C46 H40A 3.0149 . 8_565 no C46 H43B 2.9867 . . no C92 H92B 2.5673 . 8_565 no C92 H92A 2.8112 . 8_565 no C93 H93B 2.6751 . 8_565 no H2 C10 3.0021 . . no H2 C8 2.7421 . . no H2 S1 3.0795 . 5_566 no H2 H8A 2.1473 . . no H2 H10A 2.4529 . . no H4 H9A 2.5727 . 5_565 no H4 C9 3.0183 . 5_565 no H4 H9B 2.4200 . . no H4 C9 2.5072 . . no H4 H9A 2.1454 . . no H8A H10A 2.4970 . . no H8A S1 3.0165 . 5_566 no H8A C2 2.6601 . . no H8A H2 2.1473 . . no H8B H10C 2.4199 . . no H8B H9C 2.4479 . . no H8C H8C 2.4142 . 8_565 no H8C H9B 2.5127 . . no H9A H9A 2.5736 . 5_565 no H9A H4 2.5727 . 5_565 no H9A C4 2.7129 . . no H9A H4 2.1454 . . no H9A H10B 2.4385 . . no H9B H8C 2.5127 . . no H9B C4 2.8547 . . no H9B H4 2.4200 . . no H9C H10C 2.5070 . . no H9C H8B 2.4479 . . no H10A H2 2.4529 . . no H10A H8A 2.4970 . . no H10A C2 2.7726 . . no H10A C35 3.0763 . 5_566 no H10B H9A 2.4385 . . no H10B C10 3.0761 . 8_555 no H10B H10B 2.3355 . 8_555 no H10C H9C 2.5070 . . no H10C H38B 2.3952 . 4_546 no H10C H8B 2.4199 . . no H10C H38A 2.5280 . 5_566 no H12 H19B 2.2143 . 8_565 no H12 C20 2.4740 . . no H12 H20A 2.3933 . . no H12 C19 2.7481 . 8_565 no H12 H20C 2.1214 . . no H18A C12 2.9594 . 8_565 no H18A H19B 2.5191 . . no H18B H20C 2.5372 . . no H18B H38C 2.4306 . 1_554 no H18C H20B 2.4963 . . no H19A H20A 2.4602 . . no H19B H12 2.2143 . 8_565 no H19B H18A 2.5191 . . no H19B C12 2.7522 . 8_565 no H19C H20B 2.3243 . . no H20A H19A 2.4602 . . no H20A C12 2.8281 . . no H20A H12 2.3933 . . no H20B H19C 2.3243 . . no H20B H18C 2.4963 . . no H20C C12 2.7230 . . no H20C H12 2.1214 . . no H20C H18B 2.5372 . . no H34 C20 3.0814 . 2_565 no H34 C40 2.6622 . 8_565 no H34 H40C 2.1242 . 8_565 no H34 H39C 2.4226 . . no H34 C39 2.5192 . . no H34 H39A 2.1966 . . no H38A H39A 2.4716 . . no H38A H10C 2.5280 . 5_566 no H38B C34 2.9500 . 8_565 no H38B H10C 2.3952 . 4_556 no H38B H40C 2.4673 . . no H38C H40B 2.5290 . . no H38C H18B 2.4306 . 1_556 no H38C H39B 2.5120 . . no H39A H34 2.1966 . . no H39A H38A 2.4716 . . no H39A C34 2.7891 . . no H39B H40B 2.3498 . . no H39B H38C 2.5120 . . no H39C C34 2.8529 . . no H39C H40A 2.5848 . . no H39C H34 2.4226 . . no H40A C34 3.0596 . 8_565 no H40A H39C 2.5848 . . no H40A C46 3.0149 . 8_565 no H40A H46A 2.1906 . 8_565 no H40B H39B 2.3498 . . no H40B H38C 2.5290 . . no H40C C34 2.6964 . 8_565 no H40C H34 2.1242 . 8_565 no H40C H38B 2.4673 . . no H42A S2 3.0647 . . no H42A C5 3.0646 . . no H42B S1 2.9059 . . no H42B C1 3.0723 . . no H43A H45A 2.0730 . . no H43A C12 3.0606 . . no H43B O47 2.7784 . . no H43B C46 2.9867 . . no H43B H43B 2.5309 . 8_565 no H45A H43A 2.0730 . . no H45B S2 3.1738 . 2_565 no H45C S2 3.0801 . 2_565 no H45D H93A 2.3973 . . no H45D H93B 2.5033 . . no H45D H39A 2.5427 . 2_564 no H45D H19A 2.5606 . 8_565 no H46A S2 3.1704 . 2_565 no H46A H40A 2.1906 . 8_565 no H46A H46A 2.3482 . 8_565 no H46A C40 2.9906 . 8_565 no H46B H46B 2.4142 . 8_565 no H62B S2 3.1041 . . no H62B C11 2.9925 . . no H62C S2 3.1041 . 8_565 no H62C C11 2.9925 . 8_565 no H72B S1 3.0916 . 8_565 no H72B C35 3.0128 . 8_565 no H72C S1 3.0916 . . no H72C C35 3.0128 . . no H92A C34 2.6482 . . no H92A C35 2.5800 . . no H92A C36 3.0808 . . no H92A C92 2.8112 . 8_565 no H92A H92A 2.2568 . 8_565 no H92A H92B 2.5895 . 8_565 no H92B C5 2.9280 . . no H92B C11 2.6328 . . no H92B C16 2.7849 . . no H92B C92 2.5673 . 8_565 no H92B H92A 2.5895 . 8_565 no H92B H92B 1.8303 . 8_565 no H93A C12 2.8518 . . no H93A H45D 2.3973 . . no H93A C39 3.0704 . 2_564 no H93B O47 2.4117 . . no H93B C46 3.0196 . . no H93B H45D 2.5033 . . no H93B H19A 2.5642 . 8_565 no H93B C93 2.6751 . 8_565 no H93B H93B 1.7719 . 8_565 no #=============================================================================== data_12b #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H74 O7 S4' _chemical_formula_structural ? _chemical_formula_sum 'C62 H74 O7 S4' _chemical_formula_iupac ? _chemical_formula_weight 1059.49 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.327(2) _cell_length_b 15.272(2) _cell_length_c 27.561(4) _cell_angle_alpha 90 _cell_angle_beta 96.322(12) _cell_angle_gamma 90 _cell_volume 6412.1(15) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 396 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.350 _exptl_crystal_size_mid 0.250 _exptl_crystal_size_min 0.250 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.097 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2264 _exptl_absorpt_coefficient_mu 0.194 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 82712 _diffrn_reflns_av_R_equivalents 0.1039 _diffrn_reflns_av_sigmaI/netI 0.0622 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 1.34 _diffrn_reflns_theta_max 25.25 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 11606 # number of reflections > n sig(I) _reflns_number_gt 7483 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.05P)^2^+7.5P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 11606 _refine_ls_number_parameters 643 _refine_ls_number_restraints 4 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1175 _refine_ls_R_factor_gt 0.0766 _refine_ls_wR_factor_ref 0.1796 _refine_ls_wR_factor_gt 0.1660 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.118 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.785 _refine_diff_density_min -0.709 _refine_diff_density_rms 0.081 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags S1 S Uani 0.10349(7) 0.70689(7) 0.29104(4) 1.000 0.0578(4) . . S2 S Uani 0.40447(6) 0.72967(6) 0.19623(5) 1.000 0.0599(4) . . S3 S Uani 0.41539(6) 0.36676(7) 0.17557(4) 1.000 0.0552(4) . . S4 S Uani 0.11783(7) 0.34553(6) 0.27388(4) 1.000 0.0557(4) . . O41 O Uani 0.29749(16) 0.66666(15) 0.27684(10) 1.000 0.0495(9) . . O44 O Uani 0.4364(2) 0.7169(2) 0.38571(11) 1.000 0.0728(11) . . O47 O Uani 0.51481(19) 0.53837(19) 0.40248(10) 1.000 0.0655(11) . . O50 O Uani 0.4379(2) 0.3646(2) 0.37159(11) 1.000 0.0859(14) . . O53 O Uani 0.30577(15) 0.41210(15) 0.25988(9) 1.000 0.0433(8) . . O61 O Uani 0.32442(14) 0.54819(15) 0.16775(9) 1.000 0.0414(8) . . O71 O Uani 0.07206(15) 0.53120(15) 0.23885(8) 1.000 0.0412(8) . . C1 C Uani 0.1588(2) 0.7220(2) 0.23811(14) 1.000 0.0423(11) . . C2 C Uani 0.1116(2) 0.7600(2) 0.19787(14) 1.000 0.0431(13) . . C3 C Uani 0.1499(2) 0.7837(2) 0.15646(14) 1.000 0.0411(11) . . C4 C Uani 0.2397(2) 0.7666(2) 0.15712(15) 1.000 0.0444(14) . . C5 C Uani 0.2884(2) 0.7295(2) 0.19697(15) 1.000 0.0436(13) . . C6 C Uani 0.2490(2) 0.7070(2) 0.23815(14) 1.000 0.0404(11) . . C7 C Uani 0.0972(2) 0.8279(2) 0.11302(15) 1.000 0.0510(14) . . C8B C Uiso 0.1362(7) 0.7999(8) 0.0608(4) 0.501(11) 0.0660 . . C9B C Uiso -0.0006(8) 0.7865(9) 0.1066(5) 0.501(11) 0.0490 . . C10B C Uiso 0.0983(6) 0.9224(5) 0.1157(4) 0.501(11) 0.0420 . . C11 C Uani 0.4469(2) 0.6239(2) 0.21106(14) 1.000 0.0430(13) . . C12 C Uani 0.5310(2) 0.6217(2) 0.23550(15) 1.000 0.0458(13) . . C13 C Uani 0.5791(2) 0.5447(2) 0.24252(14) 1.000 0.0428(11) . . C14 C Uani 0.5366(2) 0.4680(2) 0.22581(14) 1.000 0.0446(13) . . C15 C Uani 0.4523(2) 0.4685(2) 0.20111(14) 1.000 0.0413(11) . . C16 C Uani 0.4069(2) 0.5467(2) 0.19279(13) 1.000 0.0387(11) . . C17 C Uani 0.6731(2) 0.5442(3) 0.26783(17) 1.000 0.0550(14) . . C18A C Uiso 0.7187(5) 0.4623(4) 0.2669(3) 0.528(5) 0.0429(18) . . C19A C Uiso 0.6773(6) 0.5858(6) 0.3176(3) 0.528(5) 0.075(3) . . C20A C Uiso 0.7286(5) 0.6146(5) 0.2385(3) 0.528(5) 0.058(2) . . C21 C Uani 0.3004(2) 0.3569(2) 0.17788(14) 1.000 0.0418(13) . . C22 C Uani 0.2525(2) 0.3221(2) 0.13663(14) 1.000 0.0427(11) . . C23 C Uani 0.1647(2) 0.2990(2) 0.13604(14) 1.000 0.0433(11) . . C24 C Uani 0.1263(2) 0.3125(2) 0.17838(14) 1.000 0.0439(13) . . C25 C Uani 0.1725(2) 0.3479(2) 0.22022(13) 1.000 0.0407(11) . . C26 C Uani 0.2608(2) 0.3711(2) 0.22055(14) 1.000 0.0387(11) . . C27 C Uani 0.1138(2) 0.2589(3) 0.09008(16) 1.000 0.0562(14) . . C28A C Uiso 0.0127(8) 0.2687(9) 0.0902(5) 0.523(9) 0.097(4) . . C29A C Uiso 0.1528(7) 0.1710(6) 0.0774(4) 0.523(9) 0.076(3) . . C30A C Uiso 0.1256(8) 0.3177(8) 0.0446(4) 0.523(9) 0.092(4) . . C31 C Uani 0.1410(2) 0.4456(2) 0.30574(13) 1.000 0.0396(12) . . C32 C Uani 0.1756(2) 0.4398(3) 0.35437(14) 1.000 0.0488(12) . . C33 C Uani 0.1868(3) 0.5123(3) 0.38402(14) 1.000 0.0533(14) . . C34 C Uani 0.1676(2) 0.5934(3) 0.36215(14) 1.000 0.0503(14) . . C35 C Uani 0.1332(2) 0.6010(2) 0.31364(13) 1.000 0.0400(12) . . C36 C Uani 0.1158(2) 0.5262(2) 0.28551(12) 1.000 0.0349(11) . . C37 C Uani 0.2181(3) 0.5029(3) 0.43878(16) 1.000 0.0747(19) . . C38 C Uani 0.2585(5) 0.4158(4) 0.4511(2) 1.000 0.207(5) . . C39 C Uani 0.2799(4) 0.5736(5) 0.4548(2) 1.000 0.271(7) . . C40 C Uani 0.1384(4) 0.5104(4) 0.46647(17) 1.000 0.107(3) . . C42 C Uani 0.3370(3) 0.7229(3) 0.31391(16) 1.000 0.0607(16) . . C43 C Uani 0.4028(3) 0.6682(3) 0.34430(15) 1.000 0.0608(17) . . C45 C Uani 0.5229(3) 0.6957(3) 0.40453(18) 1.000 0.0738(17) . . C46 C Uani 0.5313(3) 0.6123(3) 0.43383(16) 1.000 0.0710(17) . . C48 C Uani 0.5311(4) 0.4581(3) 0.42720(19) 1.000 0.098(2) . . C49 C Uani 0.5245(4) 0.3839(4) 0.3915(2) 1.000 0.118(3) . . C51 C Uani 0.4040(3) 0.4164(3) 0.33122(15) 1.000 0.0611(17) . . C52 C Uani 0.3526(3) 0.3562(2) 0.29514(15) 1.000 0.0562(16) . . C62 C Uani 0.3246(3) 0.5554(3) 0.11587(15) 1.000 0.0622(16) . . C63 C Uani 0.2304(2) 0.5565(3) 0.09232(15) 1.000 0.0527(16) . . C64 C Uani 0.2157(3) 0.5694(4) 0.04273(18) 1.000 0.095(2) . . C65 C Uani 0.1298(4) 0.5719(4) 0.02010(18) 1.000 0.093(2) . . C66 C Uani 0.0609(3) 0.5628(3) 0.04658(19) 1.000 0.0703(19) . . C67 C Uani 0.0758(3) 0.5488(3) 0.09512(17) 1.000 0.0574(16) . . C68 C Uani 0.1599(2) 0.5454(2) 0.11861(15) 1.000 0.0489(14) . . C72 C Uani -0.0221(3) 0.5282(4) 0.24230(16) 1.000 0.076(2) . . C73 C Uani -0.0727(2) 0.5295(3) 0.19302(15) 1.000 0.0495(15) . . C74 C Uani -0.0996(3) 0.6072(3) 0.17137(17) 1.000 0.0610(17) . . C75 C Uani -0.1501(3) 0.6091(4) 0.12695(19) 1.000 0.077(2) . . C76 C Uani -0.1726(3) 0.5329(4) 0.10339(19) 1.000 0.083(2) . . C77 C Uani -0.1480(3) 0.4549(4) 0.1243(2) 1.000 0.087(2) . . C78 C Uani -0.0980(3) 0.4531(3) 0.1690(2) 1.000 0.0703(19) . . C19B C Uiso 0.6684(7) 0.4985(7) 0.3217(4) 0.472(5) 0.0750 . . C20B C Uiso 0.7170(6) 0.6247(6) 0.2740(4) 0.472(5) 0.0580 . . C28B C Uiso 0.0229(9) 0.3025(10) 0.0791(5) 0.477(9) 0.0970 . . C29B C Uiso 0.1027(8) 0.1630(7) 0.0983(4) 0.477(9) 0.0760 . . C30B C Uiso 0.1536(9) 0.2823(9) 0.0434(5) 0.477(9) 0.0920 . . C9A C Uiso 0.0117(8) 0.7872(9) 0.0989(5) 0.499(11) 0.049(3) . . C10A C Uiso 0.0722(6) 0.9260(5) 0.1340(4) 0.499(11) 0.042(2) . . C18B C Uiso 0.7301(5) 0.4748(5) 0.2415(3) 0.472(5) 0.0430 . . C8A C Uiso 0.1448(7) 0.8355(8) 0.0718(4) 0.499(11) 0.066(3) . . H10E H Uiso 0.15890 0.94340 0.11700 0.501(11) 0.0630 calc R H10F H Uiso 0.07310 0.94130 0.14520 0.501(11) 0.0630 calc R H10D H Uiso 0.06350 0.94670 0.08680 0.501(11) 0.0630 calc R H9D H Uiso 0.00320 0.72290 0.10280 0.501(11) 0.0740 calc R H9E H Uiso -0.03420 0.81170 0.07770 0.501(11) 0.0740 calc R H9F H Uiso -0.03000 0.80000 0.13560 0.501(11) 0.0740 calc R H2 H Uiso 0.05070 0.77040 0.19860 1.000 0.0510 calc R H4 H Uiso 0.26810 0.78090 0.12920 1.000 0.0530 calc R H8D H Uiso 0.13480 0.73600 0.05720 0.501(11) 0.0990 calc R H8E H Uiso 0.19690 0.82050 0.06130 0.501(11) 0.0990 calc R H8F H Uiso 0.10000 0.82670 0.03320 0.501(11) 0.0990 calc R H20B H Uiso 0.72990 0.59500 0.20470 0.528(5) 0.0870 calc R H20C H Uiso 0.78880 0.61880 0.25450 0.528(5) 0.0870 calc R H22 H Uiso 0.28070 0.31380 0.10790 1.000 0.0510 calc R H24 H Uiso 0.06640 0.29710 0.17910 1.000 0.0530 calc R H28A H Uiso -0.01720 0.24290 0.06030 0.523(9) 0.1450 calc R H28B H Uiso -0.00240 0.33090 0.09160 0.523(9) 0.1450 calc R H28C H Uiso -0.00590 0.23840 0.11870 0.523(9) 0.1450 calc R H29A H Uiso 0.11950 0.14730 0.04800 0.523(9) 0.1140 calc R H29B H Uiso 0.14990 0.13020 0.10460 0.523(9) 0.1140 calc R H29C H Uiso 0.21420 0.17920 0.07160 0.523(9) 0.1140 calc R H30A H Uiso 0.09300 0.29200 0.01550 0.523(9) 0.1390 calc R H30B H Uiso 0.18800 0.32120 0.04010 0.523(9) 0.1390 calc R H30C H Uiso 0.10300 0.37650 0.04990 0.523(9) 0.1390 calc R H32 H Uiso 0.19200 0.38400 0.36760 1.000 0.0590 calc R H34 H Uiso 0.17840 0.64510 0.38110 1.000 0.0600 calc R H38A H Uiso 0.21800 0.36940 0.43850 1.000 0.3110 calc R H38B H Uiso 0.27060 0.41020 0.48660 1.000 0.3110 calc R H38C H Uiso 0.31350 0.41060 0.43620 1.000 0.3110 calc R H39A H Uiso 0.29950 0.56670 0.48970 1.000 0.4060 calc R H39B H Uiso 0.25060 0.63040 0.44940 1.000 0.4060 calc R H39C H Uiso 0.33070 0.57090 0.43620 1.000 0.4060 calc R H40A H Uiso 0.09700 0.46330 0.45630 1.000 0.1610 calc R H40B H Uiso 0.11000 0.56720 0.45950 1.000 0.1610 calc R H40C H Uiso 0.15670 0.50560 0.50160 1.000 0.1610 calc R H42A H Uiso 0.29240 0.74600 0.33400 1.000 0.0730 calc R H42B H Uiso 0.36620 0.77280 0.29940 1.000 0.0730 calc R H43A H Uiso 0.37470 0.61390 0.35460 1.000 0.0730 calc R H43B H Uiso 0.45110 0.65160 0.32500 1.000 0.0730 calc R H45A H Uiso 0.54720 0.74450 0.42550 1.000 0.0880 calc R H45B H Uiso 0.55900 0.69040 0.37700 1.000 0.0880 calc R H46A H Uiso 0.59110 0.60810 0.45130 1.000 0.0850 calc R H46B H Uiso 0.48880 0.61290 0.45840 1.000 0.0850 calc R H48A H Uiso 0.48790 0.44970 0.45100 1.000 0.1180 calc R H48B H Uiso 0.59050 0.45900 0.44540 1.000 0.1180 calc R H49A H Uiso 0.55960 0.39840 0.36450 1.000 0.1420 calc R H49B H Uiso 0.55040 0.33090 0.40800 1.000 0.1420 calc R H51A H Uiso 0.45250 0.44450 0.31600 1.000 0.0730 calc R H51B H Uiso 0.36530 0.46280 0.34190 1.000 0.0730 calc R H52A H Uiso 0.39270 0.31720 0.27940 1.000 0.0680 calc R H52B H Uiso 0.31150 0.31980 0.31170 1.000 0.0680 calc R H62A H Uiso 0.35630 0.50520 0.10340 1.000 0.0740 calc R H62B H Uiso 0.35470 0.61000 0.10780 1.000 0.0740 calc R H64 H Uiso 0.26370 0.57670 0.02400 1.000 0.1140 calc R H65 H Uiso 0.11950 0.58000 -0.01420 1.000 0.1120 calc R H66 H Uiso 0.00250 0.56610 0.03110 1.000 0.0840 calc R H67 H Uiso 0.02730 0.54120 0.11350 1.000 0.0690 calc R H68 H Uiso 0.16920 0.53550 0.15280 1.000 0.0580 calc R H72A H Uiso -0.03920 0.57900 0.26140 1.000 0.0910 calc R H72B H Uiso -0.03640 0.47420 0.25970 1.000 0.0910 calc R H74 H Uiso -0.08300 0.66070 0.18740 1.000 0.0730 calc R H75 H Uiso -0.16920 0.66350 0.11280 1.000 0.0920 calc R H76 H Uiso -0.20570 0.53410 0.07220 1.000 0.0990 calc R H77 H Uiso -0.16530 0.40170 0.10810 1.000 0.1050 calc R H78 H Uiso -0.08070 0.39840 0.18340 1.000 0.0850 calc R H12 H Uiso 0.55670 0.67490 0.24790 1.000 0.0550 calc R H14 H Uiso 0.56610 0.41360 0.23140 1.000 0.0530 calc R H18A H Uiso 0.71370 0.44000 0.23340 0.528(5) 0.0640 calc R H18B H Uiso 0.69290 0.42010 0.28790 0.528(5) 0.0640 calc R H18C H Uiso 0.78080 0.47100 0.27870 0.528(5) 0.0640 calc R H19A H Uiso 0.64480 0.64120 0.31530 0.528(5) 0.1130 calc R H19B H Uiso 0.73860 0.59710 0.33000 0.528(5) 0.1130 calc R H19C H Uiso 0.65110 0.54630 0.34000 0.528(5) 0.1130 calc R H20A H Uiso 0.70040 0.67220 0.23860 0.528(5) 0.0870 calc R H8A H Uiso 0.20190 0.86280 0.08170 0.499(11) 0.0990 calc R H8B H Uiso 0.11160 0.87170 0.04690 0.499(11) 0.0990 calc R H8C H Uiso 0.15380 0.77710 0.05840 0.499(11) 0.0990 calc R H9A H Uiso -0.02120 0.78410 0.12740 0.499(11) 0.0740 calc R H9B H Uiso 0.02030 0.72800 0.08660 0.499(11) 0.0740 calc R H9C H Uiso -0.02120 0.82230 0.07340 0.499(11) 0.0740 calc R H10A H Uiso 0.12630 0.95940 0.14270 0.499(11) 0.0630 calc R H10B H Uiso 0.04110 0.91880 0.16300 0.499(11) 0.0630 calc R H10C H Uiso 0.03460 0.95740 0.10870 0.499(11) 0.0630 calc R H18D H Uiso 0.69810 0.41920 0.23750 0.472(5) 0.0640 calc R H18E H Uiso 0.78630 0.46530 0.26140 0.472(5) 0.0640 calc R H18F H Uiso 0.74080 0.49720 0.20940 0.472(5) 0.0640 calc R H19D H Uiso 0.63650 0.44290 0.31750 0.472(5) 0.1130 calc R H19E H Uiso 0.63790 0.53780 0.34230 0.472(5) 0.1130 calc R H19F H Uiso 0.72810 0.48760 0.33720 0.472(5) 0.1130 calc R H20D H Uiso 0.77600 0.61520 0.29080 0.472(5) 0.0870 calc R H20E H Uiso 0.68430 0.66390 0.29350 0.472(5) 0.0870 calc R H20F H Uiso 0.72160 0.65110 0.24200 0.472(5) 0.0870 calc R H28D H Uiso 0.03050 0.36540 0.07410 0.477(9) 0.1450 calc R H28E H Uiso -0.01120 0.29320 0.10680 0.477(9) 0.1450 calc R H28F H Uiso -0.00820 0.27650 0.04970 0.477(9) 0.1450 calc R H29D H Uiso 0.07050 0.13670 0.06920 0.477(9) 0.1140 calc R H29E H Uiso 0.06980 0.15400 0.12640 0.477(9) 0.1140 calc R H29F H Uiso 0.16050 0.13540 0.10460 0.477(9) 0.1140 calc R H30D H Uiso 0.15860 0.34610 0.04100 0.477(9) 0.1390 calc R H30E H Uiso 0.11580 0.26000 0.01510 0.477(9) 0.1390 calc R H30F H Uiso 0.21200 0.25580 0.04420 0.477(9) 0.1390 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0708(7) 0.0437(6) 0.0613(7) 0.0032(5) 0.0181(6) 0.0246(5) S2 0.0299(5) 0.0384(5) 0.1091(9) 0.0241(6) -0.0027(5) -0.0028(4) S3 0.0302(5) 0.0504(6) 0.0834(8) -0.0305(5) -0.0006(5) 0.0040(4) S4 0.0654(7) 0.0398(5) 0.0636(7) 0.0013(5) 0.0152(5) -0.0186(5) O41 0.0491(15) 0.0326(13) 0.0624(17) 0.0106(13) -0.0140(13) -0.0025(11) O44 0.083(2) 0.071(2) 0.0591(19) 0.0010(16) -0.0161(17) -0.0064(17) O47 0.0707(19) 0.070(2) 0.0504(17) 0.0024(15) -0.0172(15) 0.0110(15) O50 0.118(3) 0.074(2) 0.058(2) 0.0002(17) -0.025(2) 0.004(2) O53 0.0411(14) 0.0362(13) 0.0501(15) -0.0117(12) -0.0061(12) 0.0019(11) O61 0.0249(12) 0.0520(15) 0.0460(15) -0.0012(12) -0.0022(11) -0.0005(10) O71 0.0373(13) 0.0505(15) 0.0357(14) 0.0040(11) 0.0036(11) 0.0009(11) C1 0.044(2) 0.0249(17) 0.058(2) 0.0036(17) 0.0053(18) 0.0055(15) C2 0.038(2) 0.0304(18) 0.059(3) 0.0022(17) -0.0025(18) 0.0129(15) C3 0.0366(19) 0.0303(18) 0.056(2) 0.0042(17) 0.0031(17) 0.0013(15) C4 0.037(2) 0.0311(19) 0.065(3) 0.0112(18) 0.0053(18) -0.0005(15) C5 0.0363(19) 0.0263(18) 0.067(3) 0.0068(18) 0.0005(19) 0.0005(15) C6 0.041(2) 0.0227(17) 0.055(2) 0.0036(16) -0.0065(18) 0.0011(14) C7 0.043(2) 0.043(2) 0.065(3) 0.016(2) -0.0023(19) 0.0068(17) C11 0.0291(18) 0.0328(19) 0.066(3) 0.0072(17) -0.0002(17) 0.0004(15) C12 0.0282(18) 0.0329(19) 0.074(3) 0.0026(18) -0.0041(18) -0.0055(15) C13 0.0327(19) 0.039(2) 0.055(2) -0.0022(17) -0.0031(17) 0.0029(16) C14 0.0287(18) 0.037(2) 0.066(3) -0.0052(18) -0.0039(17) 0.0093(15) C15 0.0283(18) 0.040(2) 0.055(2) -0.0098(17) 0.0020(17) -0.0006(15) C16 0.0251(17) 0.040(2) 0.050(2) -0.0004(17) 0.0003(16) -0.0015(15) C17 0.034(2) 0.048(2) 0.080(3) -0.011(2) -0.007(2) 0.0023(17) C21 0.0342(19) 0.0275(18) 0.062(3) -0.0095(17) -0.0028(18) 0.0048(14) C22 0.0331(19) 0.0357(19) 0.058(2) -0.0130(17) -0.0004(17) 0.0017(15) C23 0.043(2) 0.0274(18) 0.057(2) -0.0081(17) -0.0051(19) -0.0018(15) C24 0.0360(19) 0.0279(18) 0.066(3) -0.0050(17) -0.0020(19) -0.0082(15) C25 0.043(2) 0.0242(17) 0.054(2) -0.0002(16) 0.0008(18) 0.0001(15) C26 0.0317(18) 0.0249(17) 0.056(2) -0.0048(16) -0.0103(17) 0.0010(14) C27 0.044(2) 0.048(2) 0.073(3) -0.018(2) -0.010(2) -0.0049(18) C31 0.038(2) 0.042(2) 0.039(2) 0.0028(16) 0.0046(16) -0.0047(16) C32 0.046(2) 0.054(2) 0.046(2) 0.017(2) 0.0040(18) 0.0066(18) C33 0.049(2) 0.075(3) 0.035(2) 0.002(2) 0.0008(18) 0.010(2) C34 0.049(2) 0.058(3) 0.043(2) -0.0107(19) 0.0015(18) 0.0074(19) C35 0.040(2) 0.040(2) 0.040(2) -0.0024(17) 0.0039(16) 0.0071(16) C36 0.0296(17) 0.042(2) 0.033(2) 0.0059(16) 0.0037(15) -0.0005(14) C37 0.072(3) 0.110(4) 0.039(3) 0.001(3) -0.008(2) 0.028(3) C38 0.276(11) 0.273(11) 0.058(4) -0.008(5) -0.046(5) 0.200(10) C39 0.260(10) 0.462(17) 0.064(4) 0.116(7) -0.104(6) -0.292(12) C40 0.160(6) 0.124(5) 0.037(3) -0.005(3) 0.009(3) -0.029(4) C42 0.076(3) 0.040(2) 0.062(3) 0.009(2) -0.011(2) 0.000(2) C43 0.059(3) 0.059(3) 0.061(3) 0.000(2) -0.008(2) -0.003(2) C45 0.071(3) 0.073(3) 0.071(3) 0.021(3) -0.021(3) -0.016(2) C46 0.072(3) 0.078(3) 0.056(3) -0.003(3) -0.024(2) -0.008(2) C48 0.140(5) 0.068(3) 0.071(3) -0.006(3) -0.054(3) 0.028(3) C49 0.138(5) 0.086(4) 0.110(5) -0.027(4) -0.076(4) 0.044(4) C51 0.063(3) 0.060(3) 0.056(3) -0.006(2) -0.013(2) 0.001(2) C52 0.059(3) 0.043(2) 0.063(3) -0.009(2) -0.010(2) 0.0110(19) C62 0.042(2) 0.095(3) 0.048(3) 0.004(2) -0.0017(19) 0.002(2) C63 0.043(2) 0.064(3) 0.049(3) -0.010(2) -0.0049(19) 0.0075(19) C64 0.063(3) 0.168(6) 0.052(3) 0.001(3) -0.003(2) 0.036(3) C65 0.079(4) 0.151(5) 0.046(3) -0.018(3) -0.011(3) 0.028(4) C66 0.053(3) 0.073(3) 0.078(4) -0.033(3) -0.024(3) 0.022(2) C67 0.044(2) 0.055(3) 0.070(3) -0.012(2) -0.008(2) 0.0019(19) C68 0.038(2) 0.050(2) 0.056(3) -0.0059(19) -0.0065(19) 0.0041(17) C72 0.038(2) 0.133(5) 0.055(3) 0.010(3) 0.001(2) 0.001(3) C73 0.0305(19) 0.063(3) 0.054(3) 0.005(2) 0.0003(18) -0.0018(18) C74 0.055(3) 0.054(3) 0.073(3) -0.002(2) 0.002(2) -0.004(2) C75 0.058(3) 0.081(4) 0.087(4) 0.024(3) -0.011(3) 0.016(3) C76 0.051(3) 0.123(5) 0.069(3) -0.009(3) -0.017(2) 0.002(3) C77 0.070(3) 0.084(4) 0.104(5) -0.038(3) -0.005(3) -0.010(3) C78 0.061(3) 0.054(3) 0.096(4) 0.007(3) 0.009(3) 0.003(2) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.781(4) . . yes S1 C35 1.774(3) . . yes S2 C5 1.781(3) . . yes S2 C11 1.772(3) . . yes S3 C15 1.773(3) . . yes S3 C21 1.777(3) . . yes S4 C25 1.779(4) . . yes S4 C31 1.779(3) . . yes O41 C6 1.376(4) . . yes O41 C42 1.419(5) . . yes O44 C43 1.411(5) . . yes O44 C45 1.407(6) . . yes O47 C46 1.427(5) . . yes O47 C48 1.411(6) . . yes O50 C49 1.410(7) . . yes O50 C51 1.417(5) . . yes O53 C26 1.370(4) . . yes O53 C52 1.427(5) . . yes O61 C16 1.372(4) . . yes O61 C62 1.434(5) . . yes O71 C36 1.385(4) . . yes O71 C72 1.458(5) . . yes C1 C2 1.383(5) . . no C1 C6 1.401(4) . . no C2 C3 1.388(5) . . no C3 C4 1.399(4) . . no C3 C7 1.526(5) . . no C4 C5 1.380(5) . . no C5 C6 1.386(5) . . no C7 C8B 1.674(12) . . no C7 C9B 1.619(13) . . no C7 C10B 1.445(8) . . no C7 C8A 1.421(12) . . no C7 C9A 1.464(13) . . no C7 C10A 1.666(9) . . no C11 C12 1.388(5) . . no C11 C16 1.397(4) . . no C12 C13 1.390(4) . . no C13 C14 1.394(4) . . no C13 C17 1.530(5) . . no C14 C15 1.393(5) . . no C15 C16 1.389(4) . . no C17 C18A 1.434(8) . . no C17 C19A 1.507(10) . . no C17 C20A 1.638(9) . . no C17 C18B 1.598(9) . . no C17 C19B 1.649(12) . . no C17 C20B 1.403(10) . . no C21 C22 1.389(5) . . no C21 C26 1.398(5) . . no C22 C23 1.390(4) . . no C23 C24 1.379(5) . . no C23 C27 1.540(6) . . no C24 C25 1.394(5) . . no C25 C26 1.398(4) . . no C27 C28A 1.557(13) . . no C27 C29A 1.526(11) . . no C27 C30A 1.569(12) . . no C27 C28B 1.544(15) . . no C27 C29B 1.495(12) . . no C27 C30B 1.526(14) . . no C31 C32 1.389(5) . . no C31 C36 1.389(4) . . no C32 C33 1.376(6) . . no C33 C34 1.395(6) . . no C33 C37 1.539(6) . . no C34 C35 1.387(5) . . no C35 C36 1.390(4) . . no C37 C38 1.491(8) . . no C37 C39 1.472(8) . . no C37 C40 1.514(7) . . no C42 C43 1.494(6) . . no C45 C46 1.506(7) . . no C48 C49 1.497(8) . . no C51 C52 1.511(6) . . no C62 C63 1.517(6) . . no C63 C64 1.375(6) . . no C63 C68 1.376(5) . . no C64 C65 1.394(8) . . no C65 C66 1.355(8) . . no C66 C67 1.349(7) . . no C67 C68 1.378(6) . . no C72 C73 1.488(6) . . no C73 C74 1.371(6) . . no C73 C78 1.376(7) . . no C74 C75 1.375(7) . . no C75 C76 1.359(8) . . no C76 C77 1.359(8) . . no C77 C78 1.378(8) . . no C2 H2 0.9492 . . no C4 H4 0.9503 . . no C8A H8B 0.9791 . . no C8A H8C 0.9809 . . no C8A H8A 0.9806 . . no C8B H8D 0.9809 . . no C8B H8E 0.9808 . . no C8B H8F 0.9803 . . no C9A H9A 0.9802 . . no C9A H9C 0.9785 . . no C9A H9B 0.9796 . . no C9B H9E 0.9785 . . no C9B H9D 0.9793 . . no C9B H9F 0.9817 . . no C10A H10A 0.9805 . . no C10A H10B 0.9808 . . no C10A H10C 0.9797 . . no C10B H10F 0.9812 . . no C10B H10D 0.9814 . . no C10B H10E 0.9795 . . no C12 H12 0.9500 . . no C14 H14 0.9503 . . no C18A H18A 0.9792 . . no C18A H18B 0.9783 . . no C18A H18C 0.9804 . . no C18B H18D 0.9807 . . no C18B H18F 0.9791 . . no C18B H18E 0.9797 . . no C19A H19B 0.9791 . . no C19A H19A 0.9803 . . no C19A H19C 0.9803 . . no C19B H19D 0.9803 . . no C19B H19E 0.9796 . . no C19B H19F 0.9805 . . no C20A H20A 0.9803 . . no C20A H20B 0.9808 . . no C20A H20C 0.9800 . . no C20B H20D 0.9803 . . no C20B H20E 0.9786 . . no C20B H20F 0.9793 . . no C22 H22 0.9514 . . no C24 H24 0.9501 . . no C28A H28A 0.9804 . . no C28A H28B 0.9795 . . no C28A H28C 0.9807 . . no C28B H28E 0.9819 . . no C28B H28F 0.9780 . . no C28B H28D 0.9792 . . no C29A H29C 0.9798 . . no C29A H29A 0.9783 . . no C29A H29B 0.9796 . . no C29B H29E 0.9793 . . no C29B H29F 0.9792 . . no C29B H29D 0.9803 . . no C30A H30C 0.9792 . . no C30A H30A 0.9791 . . no C30A H30B 0.9793 . . no C30B H30D 0.9802 . . no C30B H30E 0.9800 . . no C30B H30F 0.9804 . . no C32 H32 0.9498 . . no C34 H34 0.9511 . . no C38 H38B 0.9793 . . no C38 H38C 0.9807 . . no C38 H38A 0.9801 . . no C39 H39C 0.9791 . . no C39 H39A 0.9813 . . no C39 H39B 0.9806 . . no C40 H40B 0.9800 . . no C40 H40A 0.9795 . . no C40 H40C 0.9807 . . no C42 H42B 0.9902 . . no C42 H42A 0.9908 . . no C43 H43A 0.9903 . . no C43 H43B 0.9909 . . no C45 H45A 0.9903 . . no C45 H45B 0.9904 . . no C46 H46A 0.9894 . . no C46 H46B 0.9900 . . no C48 H48B 0.9900 . . no C48 H48A 0.9904 . . no C49 H49B 0.9898 . . no C49 H49A 0.9901 . . no C51 H51A 0.9906 . . no C51 H51B 0.9895 . . no C52 H52A 0.9897 . . no C52 H52B 0.9887 . . no C62 H62B 0.9901 . . no C62 H62A 0.9893 . . no C64 H64 0.9507 . . no C65 H65 0.9492 . . no C66 H66 0.9496 . . no C67 H67 0.9516 . . no C68 H68 0.9495 . . no C72 H72B 0.9906 . . no C72 H72A 0.9890 . . no C74 H74 0.9501 . . no C75 H75 0.9502 . . no C76 H76 0.9490 . . no C77 H77 0.9506 . . no C78 H78 0.9500 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C35 106.18(16) . . . yes C5 S2 C11 109.73(15) . . . yes C15 S3 C21 109.54(15) . . . yes C25 S4 C31 107.83(16) . . . yes C6 O41 C42 116.0(3) . . . yes C43 O44 C45 115.0(3) . . . yes C46 O47 C48 112.6(3) . . . yes C49 O50 C51 115.9(4) . . . yes C26 O53 C52 115.9(3) . . . yes C16 O61 C62 113.6(3) . . . yes C36 O71 C72 108.6(3) . . . yes S1 C1 C2 117.2(2) . . . yes S1 C1 C6 122.5(3) . . . yes C2 C1 C6 119.9(3) . . . no C1 C2 C3 122.5(3) . . . no C2 C3 C4 116.4(3) . . . no C2 C3 C7 121.7(3) . . . no C4 C3 C7 121.9(3) . . . no C3 C4 C5 122.2(3) . . . no S2 C5 C4 116.3(3) . . . yes S2 C5 C6 122.4(3) . . . yes C4 C5 C6 120.5(3) . . . no O41 C6 C1 121.5(3) . . . yes O41 C6 C5 119.9(3) . . . yes C1 C6 C5 118.5(3) . . . no C3 C7 C8B 110.7(4) . . . no C3 C7 C9B 108.5(5) . . . no C3 C7 C10B 113.6(5) . . . no C3 C7 C8A 112.9(5) . . . no C3 C7 C9A 113.7(6) . . . no C3 C7 C10A 104.3(4) . . . no C8B C7 C9B 102.7(6) . . . no C8B C7 C10B 107.2(6) . . . no C9B C7 C10B 113.7(6) . . . no C8A C7 C9A 110.2(7) . . . no C8A C7 C10A 111.2(6) . . . no C9A C7 C10A 103.9(6) . . . no S2 C11 C12 115.6(2) . . . yes S2 C11 C16 123.4(3) . . . yes C12 C11 C16 120.1(3) . . . no C11 C12 C13 122.6(3) . . . no C12 C13 C14 116.3(3) . . . no C12 C13 C17 121.7(3) . . . no C14 C13 C17 121.9(3) . . . no C13 C14 C15 122.1(3) . . . no S3 C15 C14 115.3(2) . . . yes S3 C15 C16 123.8(3) . . . yes C14 C15 C16 120.4(3) . . . no O61 C16 C11 120.7(3) . . . yes O61 C16 C15 121.0(3) . . . yes C11 C16 C15 118.3(3) . . . no C13 C17 C18A 115.6(4) . . . no C13 C17 C19A 110.9(4) . . . no C13 C17 C20A 106.6(4) . . . no C13 C17 C18B 109.3(4) . . . no C13 C17 C19B 106.3(4) . . . no C13 C17 C20B 117.8(5) . . . no C18A C17 C19A 114.3(6) . . . no C18A C17 C20A 106.4(5) . . . no C19A C17 C20A 101.5(5) . . . no C18B C17 C19B 102.0(5) . . . no C18B C17 C20B 110.9(5) . . . no C19B C17 C20B 109.3(6) . . . no S3 C21 C22 116.1(3) . . . yes S3 C21 C26 122.8(3) . . . yes C22 C21 C26 120.6(3) . . . no C21 C22 C23 122.0(3) . . . no C22 C23 C24 117.1(3) . . . no C22 C23 C27 120.9(3) . . . no C24 C23 C27 122.1(3) . . . no C23 C24 C25 122.2(3) . . . no S4 C25 C24 115.9(2) . . . yes S4 C25 C26 123.0(3) . . . yes C24 C25 C26 120.5(3) . . . no O53 C26 C21 120.6(3) . . . yes O53 C26 C25 121.6(3) . . . yes C21 C26 C25 117.7(3) . . . no C23 C27 C28A 112.0(6) . . . no C23 C27 C29A 111.3(5) . . . no C23 C27 C30A 109.7(5) . . . no C23 C27 C28B 110.8(6) . . . no C23 C27 C29B 108.7(5) . . . no C23 C27 C30B 112.8(6) . . . no C28A C27 C29A 120.0(7) . . . no C28A C27 C30A 98.6(7) . . . no C29A C27 C30A 103.8(6) . . . no C28B C27 C29B 109.7(8) . . . no C28B C27 C30B 99.8(8) . . . no C29B C27 C30B 114.8(7) . . . no S4 C31 C32 117.1(3) . . . yes S4 C31 C36 122.1(3) . . . yes C32 C31 C36 120.3(3) . . . no C31 C32 C33 122.1(4) . . . no C32 C33 C34 116.8(4) . . . no C32 C33 C37 120.8(4) . . . no C34 C33 C37 122.3(4) . . . no C33 C34 C35 122.1(4) . . . no S1 C35 C34 118.1(3) . . . yes S1 C35 C36 121.8(3) . . . yes C34 C35 C36 119.9(3) . . . no O71 C36 C31 120.4(3) . . . yes O71 C36 C35 121.1(3) . . . yes C31 C36 C35 118.5(3) . . . no C33 C37 C38 112.5(4) . . . no C33 C37 C39 110.3(4) . . . no C33 C37 C40 107.8(4) . . . no C38 C37 C39 110.4(5) . . . no C38 C37 C40 106.9(4) . . . no C39 C37 C40 108.8(4) . . . no O41 C42 C43 105.9(3) . . . yes O44 C43 C42 108.8(4) . . . yes O44 C45 C46 114.4(4) . . . yes O47 C46 C45 110.2(4) . . . yes O47 C48 C49 110.2(4) . . . yes O50 C49 C48 114.0(5) . . . yes O50 C51 C52 107.3(3) . . . yes O53 C52 C51 105.7(3) . . . yes O61 C62 C63 108.7(3) . . . yes C62 C63 C64 118.1(3) . . . no C62 C63 C68 122.6(4) . . . no C64 C63 C68 119.3(3) . . . no C63 C64 C65 119.5(4) . . . no C64 C65 C66 120.7(5) . . . no C65 C66 C67 119.6(5) . . . no C66 C67 C68 121.3(4) . . . no C63 C68 C67 119.7(4) . . . no O71 C72 C73 111.1(3) . . . yes C72 C73 C74 120.7(4) . . . no C72 C73 C78 121.3(4) . . . no C74 C73 C78 118.0(4) . . . no C73 C74 C75 121.2(5) . . . no C74 C75 C76 119.7(5) . . . no C75 C76 C77 120.3(5) . . . no C76 C77 C78 119.9(5) . . . no C73 C78 C77 120.9(5) . . . no C1 C2 H2 118.81 . . . no C3 C2 H2 118.67 . . . no C3 C4 H4 118.96 . . . no C5 C4 H4 118.88 . . . no H8A C8A H8C 109.46 . . . no H8B C8A H8C 109.47 . . . no C7 C8A H8A 109.47 . . . no C7 C8A H8B 109.49 . . . no C7 C8A H8C 109.43 . . . no H8A C8A H8B 109.51 . . . no H8D C8B H8E 109.31 . . . no H8D C8B H8F 109.43 . . . no C7 C8B H8F 109.60 . . . no C7 C8B H8D 109.59 . . . no C7 C8B H8E 109.51 . . . no H8E C8B H8F 109.39 . . . no C7 C9A H9A 109.39 . . . no H9A C9A H9C 109.40 . . . no H9B C9A H9C 109.60 . . . no H9A C9A H9B 109.48 . . . no C7 C9A H9B 109.47 . . . no C7 C9A H9C 109.50 . . . no C7 C9B H9F 109.36 . . . no H9D C9B H9E 109.58 . . . no H9D C9B H9F 109.48 . . . no H9E C9B H9F 109.42 . . . no C7 C9B H9D 109.50 . . . no C7 C9B H9E 109.48 . . . no C7 C10A H10A 109.40 . . . no C7 C10A H10B 109.45 . . . no C7 C10A H10C 109.45 . . . no H10A C10A H10C 109.56 . . . no H10B C10A H10C 109.53 . . . no H10A C10A H10B 109.44 . . . no H10D C10B H10E 109.53 . . . no H10D C10B H10F 109.45 . . . no C7 C10B H10F 109.43 . . . no C7 C10B H10D 109.51 . . . no C7 C10B H10E 109.54 . . . no H10E C10B H10F 109.36 . . . no C11 C12 H12 118.70 . . . no C13 C12 H12 118.74 . . . no C13 C14 H14 118.98 . . . no C15 C14 H14 118.90 . . . no C17 C18A H18B 109.53 . . . no H18A C18A H18C 109.41 . . . no C17 C18A H18C 109.45 . . . no H18A C18A H18B 109.51 . . . no C17 C18A H18A 109.42 . . . no H18B C18A H18C 109.51 . . . no C17 C18B H18E 109.57 . . . no C17 C18B H18F 109.45 . . . no H18D C18B H18E 109.43 . . . no H18D C18B H18F 109.41 . . . no H18E C18B H18F 109.46 . . . no C17 C18B H18D 109.49 . . . no H19B C19A H19C 109.42 . . . no C17 C19A H19B 109.59 . . . no C17 C19A H19A 109.55 . . . no H19A C19A H19C 109.35 . . . no C17 C19A H19C 109.54 . . . no H19A C19A H19B 109.37 . . . no C17 C19B H19E 109.48 . . . no C17 C19B H19D 109.32 . . . no C17 C19B H19F 109.44 . . . no H19D C19B H19E 109.60 . . . no H19D C19B H19F 109.50 . . . no H19E C19B H19F 109.48 . . . no H20B C20A H20C 109.32 . . . no C17 C20A H20B 109.53 . . . no C17 C20A H20C 109.58 . . . no C17 C20A H20A 109.54 . . . no H20A C20A H20C 109.49 . . . no H20A C20A H20B 109.37 . . . no C17 C20B H20F 109.44 . . . no C17 C20B H20E 109.56 . . . no C17 C20B H20D 109.44 . . . no H20D C20B H20E 109.43 . . . no H20D C20B H20F 109.40 . . . no H20E C20B H20F 109.56 . . . no C21 C22 H22 118.98 . . . no C23 C22 H22 118.98 . . . no C23 C24 H24 118.95 . . . no C25 C24 H24 118.86 . . . no C27 C28A H28C 109.48 . . . no H28A C28A H28B 109.41 . . . no H28B C28A H28C 109.59 . . . no C27 C28A H28B 109.44 . . . no H28A C28A H28C 109.48 . . . no C27 C28A H28A 109.44 . . . no H28D C28B H28F 109.66 . . . no C27 C28B H28D 109.39 . . . no C27 C28B H28E 109.35 . . . no C27 C28B H28F 109.53 . . . no H28D C28B H28E 109.46 . . . no H28E C28B H28F 109.44 . . . no C27 C29A H29C 109.42 . . . no H29A C29A H29B 109.58 . . . no H29A C29A H29C 109.57 . . . no H29B C29A H29C 109.36 . . . no C27 C29A H29B 109.42 . . . no C27 C29A H29A 109.48 . . . no H29E C29B H29F 109.51 . . . no H29D C29B H29F 109.44 . . . no C27 C29B H29D 109.45 . . . no C27 C29B H29E 109.54 . . . no C27 C29B H29F 109.44 . . . no H29D C29B H29E 109.44 . . . no C27 C30A H30A 109.38 . . . no C27 C30A H30B 109.43 . . . no H30A C30A H30C 109.44 . . . no C27 C30A H30C 109.39 . . . no H30A C30A H30B 109.61 . . . no H30B C30A H30C 109.59 . . . no C27 C30B H30D 109.34 . . . no H30E C30B H30F 109.43 . . . no C27 C30B H30E 109.48 . . . no C27 C30B H30F 109.46 . . . no H30D C30B H30E 109.60 . . . no H30D C30B H30F 109.51 . . . no C31 C32 H32 118.98 . . . no C33 C32 H32 118.92 . . . no C35 C34 H34 118.98 . . . no C33 C34 H34 118.96 . . . no H38B C38 H38C 109.53 . . . no C37 C38 H38C 109.36 . . . no C37 C38 H38A 109.48 . . . no C37 C38 H38B 109.50 . . . no H38A C38 H38B 109.50 . . . no H38A C38 H38C 109.46 . . . no C37 C39 H39A 109.44 . . . no H39B C39 H39C 109.58 . . . no C37 C39 H39C 109.55 . . . no H39A C39 H39B 109.23 . . . no C37 C39 H39B 109.55 . . . no H39A C39 H39C 109.48 . . . no H40A C40 H40C 109.48 . . . no H40B C40 H40C 109.41 . . . no H40A C40 H40B 109.52 . . . no C37 C40 H40A 109.47 . . . no C37 C40 H40B 109.49 . . . no C37 C40 H40C 109.45 . . . no O41 C42 H42B 110.56 . . . no C43 C42 H42A 110.52 . . . no C43 C42 H42B 110.47 . . . no H42A C42 H42B 108.78 . . . no O41 C42 H42A 110.61 . . . no O44 C43 H43A 109.94 . . . no O44 C43 H43B 109.96 . . . no C42 C43 H43B 109.90 . . . no H43A C43 H43B 108.29 . . . no C42 C43 H43A 109.94 . . . no C46 C45 H45B 108.64 . . . no H45A C45 H45B 107.62 . . . no O44 C45 H45A 108.69 . . . no O44 C45 H45B 108.64 . . . no C46 C45 H45A 108.61 . . . no C45 C46 H46A 109.62 . . . no O47 C46 H46A 109.64 . . . no O47 C46 H46B 109.60 . . . no C45 C46 H46B 109.58 . . . no H46A C46 H46B 108.17 . . . no O47 C48 H48B 109.66 . . . no O47 C48 H48A 109.67 . . . no C49 C48 H48B 109.60 . . . no H48A C48 H48B 108.11 . . . no C49 C48 H48A 109.61 . . . no H49A C49 H49B 107.73 . . . no C48 C49 H49B 108.81 . . . no O50 C49 H49A 108.68 . . . no O50 C49 H49B 108.69 . . . no C48 C49 H49A 108.77 . . . no O50 C51 H51A 110.31 . . . no O50 C51 H51B 110.26 . . . no C52 C51 H51A 110.25 . . . no C52 C51 H51B 110.21 . . . no H51A C51 H51B 108.55 . . . no O53 C52 H52A 110.59 . . . no O53 C52 H52B 110.65 . . . no C51 C52 H52A 110.54 . . . no H52A C52 H52B 108.78 . . . no C51 C52 H52B 110.54 . . . no O61 C62 H62A 109.98 . . . no H62A C62 H62B 108.41 . . . no C63 C62 H62B 109.86 . . . no O61 C62 H62B 109.92 . . . no C63 C62 H62A 109.92 . . . no C63 C64 H64 120.32 . . . no C65 C64 H64 120.21 . . . no C66 C65 H65 119.71 . . . no C64 C65 H65 119.64 . . . no C65 C66 H66 120.29 . . . no C67 C66 H66 120.14 . . . no C68 C67 H67 119.36 . . . no C66 C67 H67 119.36 . . . no C67 C68 H68 120.17 . . . no C63 C68 H68 120.09 . . . no O71 C72 H72A 109.42 . . . no H72A C72 H72B 108.04 . . . no C73 C72 H72B 109.40 . . . no O71 C72 H72B 109.34 . . . no C73 C72 H72A 109.47 . . . no C73 C74 H74 119.31 . . . no C75 C74 H74 119.45 . . . no C76 C75 H75 120.15 . . . no C74 C75 H75 120.12 . . . no C77 C76 H76 119.80 . . . no C75 C76 H76 119.91 . . . no C76 C77 H77 120.01 . . . no C78 C77 H77 120.12 . . . no C73 C78 H78 119.59 . . . no C77 C78 H78 119.56 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C35 S1 C1 C2 137.3(3) . . . . no C35 S1 C1 C6 -50.6(3) . . . . no C1 S1 C35 C34 126.5(3) . . . . no C1 S1 C35 C36 -59.2(3) . . . . no C11 S2 C5 C4 -131.7(3) . . . . no C11 S2 C5 C6 58.7(3) . . . . no C5 S2 C11 C12 -148.5(3) . . . . no C5 S2 C11 C16 42.2(4) . . . . no C21 S3 C15 C14 146.4(3) . . . . no C21 S3 C15 C16 -41.3(4) . . . . no C15 S3 C21 C22 138.1(3) . . . . no C15 S3 C21 C26 -50.7(3) . . . . no C31 S4 C25 C24 -140.8(2) . . . . no C31 S4 C25 C26 48.6(3) . . . . no C25 S4 C31 C32 -126.1(3) . . . . no C25 S4 C31 C36 62.0(3) . . . . no C42 O41 C6 C1 -91.2(4) . . . . no C42 O41 C6 C5 92.3(4) . . . . no C6 O41 C42 C43 -165.9(3) . . . . no C45 O44 C43 C42 -150.9(4) . . . . no C43 O44 C45 C46 -77.1(5) . . . . no C48 O47 C46 C45 173.5(4) . . . . no C46 O47 C48 C49 -172.4(4) . . . . no C51 O50 C49 C48 83.6(5) . . . . no C49 O50 C51 C52 139.6(4) . . . . no C52 O53 C26 C21 -91.9(4) . . . . no C52 O53 C26 C25 92.9(4) . . . . no C26 O53 C52 C51 173.8(3) . . . . no C62 O61 C16 C11 93.0(4) . . . . no C62 O61 C16 C15 -87.7(4) . . . . no C16 O61 C62 C63 -179.9(3) . . . . no C72 O71 C36 C31 91.3(4) . . . . no C72 O71 C36 C35 -86.8(4) . . . . no C36 O71 C72 C73 -177.6(4) . . . . no C2 C1 C6 C5 -1.2(5) . . . . no C2 C1 C6 O41 -177.8(3) . . . . no S1 C1 C6 C5 -173.1(2) . . . . no S1 C1 C2 C3 172.9(3) . . . . no C6 C1 C2 C3 0.7(5) . . . . no S1 C1 C6 O41 10.4(4) . . . . no C1 C2 C3 C4 0.4(5) . . . . no C1 C2 C3 C7 -178.3(3) . . . . no C7 C3 C4 C5 177.6(3) . . . . no C2 C3 C7 C8B -148.5(5) . . . . no C2 C3 C4 C5 -1.0(5) . . . . no C2 C3 C7 C10B 90.9(5) . . . . no C4 C3 C7 C8B 32.9(6) . . . . no C2 C3 C7 C9B -36.5(6) . . . . no C4 C3 C7 C10B -87.7(6) . . . . no C4 C3 C7 C9B 144.9(6) . . . . no C3 C4 C5 C6 0.5(5) . . . . no C3 C4 C5 S2 -169.4(3) . . . . no C4 C5 C6 C1 0.6(5) . . . . no S2 C5 C6 O41 -13.5(4) . . . . no S2 C5 C6 C1 169.9(2) . . . . no C4 C5 C6 O41 177.3(3) . . . . no C16 C11 C12 C13 0.7(6) . . . . no S2 C11 C16 O61 -9.9(5) . . . . no S2 C11 C16 C15 170.8(3) . . . . no S2 C11 C12 C13 -169.0(3) . . . . no C12 C11 C16 O61 -178.8(3) . . . . no C12 C11 C16 C15 2.0(5) . . . . no C11 C12 C13 C14 -3.2(6) . . . . no C11 C12 C13 C17 177.6(4) . . . . no C17 C13 C14 C15 -177.5(4) . . . . no C12 C13 C17 C18A -172.2(5) . . . . no C12 C13 C14 C15 3.3(5) . . . . no C14 C13 C17 C20A 126.7(5) . . . . no C12 C13 C17 C19A 55.6(6) . . . . no C12 C13 C17 C20A -54.1(5) . . . . no C14 C13 C17 C18A 8.7(6) . . . . no C14 C13 C17 C19A -123.6(5) . . . . no C13 C14 C15 S3 171.8(3) . . . . no C13 C14 C15 C16 -0.8(6) . . . . no S3 C15 C16 C11 -173.8(3) . . . . no S3 C15 C16 O61 6.9(5) . . . . no C14 C15 C16 C11 -1.9(5) . . . . no C14 C15 C16 O61 178.9(3) . . . . no C22 C21 C26 O53 -174.5(3) . . . . no S3 C21 C26 C25 -169.9(2) . . . . no S3 C21 C22 C23 170.5(3) . . . . no C26 C21 C22 C23 -0.9(5) . . . . no S3 C21 C26 O53 14.7(4) . . . . no C22 C21 C26 C25 0.9(5) . . . . no C21 C22 C23 C27 -178.8(3) . . . . no C21 C22 C23 C24 0.3(5) . . . . no C27 C23 C24 C25 179.3(3) . . . . no C22 C23 C27 C30A -51.3(6) . . . . no C22 C23 C27 C28A -159.6(6) . . . . no C22 C23 C27 C29A 63.0(6) . . . . no C22 C23 C24 C25 0.2(5) . . . . no C24 C23 C27 C30A 129.7(6) . . . . no C24 C23 C27 C28A 21.3(7) . . . . no C24 C23 C27 C29A -116.1(5) . . . . no C23 C24 C25 S4 -171.0(3) . . . . no C23 C24 C25 C26 -0.1(5) . . . . no S4 C25 C26 O53 -14.8(4) . . . . no S4 C25 C26 C21 169.8(2) . . . . no C24 C25 C26 C21 -0.5(5) . . . . no C24 C25 C26 O53 175.0(3) . . . . no C32 C31 C36 O71 -172.5(3) . . . . no S4 C31 C36 C35 177.3(2) . . . . no S4 C31 C32 C33 -172.6(3) . . . . no C32 C31 C36 C35 5.6(5) . . . . no S4 C31 C36 O71 -0.8(4) . . . . no C36 C31 C32 C33 -0.4(5) . . . . no C31 C32 C33 C37 174.9(4) . . . . no C31 C32 C33 C34 -4.4(6) . . . . no C34 C33 C37 C38 -163.6(5) . . . . no C34 C33 C37 C39 -39.8(6) . . . . no C32 C33 C34 C35 4.2(6) . . . . no C37 C33 C34 C35 -175.1(4) . . . . no C32 C33 C37 C38 17.1(6) . . . . no C32 C33 C37 C39 140.9(5) . . . . no C32 C33 C37 C40 -100.5(5) . . . . no C34 C33 C37 C40 78.8(5) . . . . no C33 C34 C35 C36 0.9(5) . . . . no C33 C34 C35 S1 175.2(3) . . . . no S1 C35 C36 C31 -180.0(2) . . . . no C34 C35 C36 O71 172.3(3) . . . . no C34 C35 C36 C31 -5.8(5) . . . . no S1 C35 C36 O71 -1.8(4) . . . . no O41 C42 C43 O44 -172.3(3) . . . . no O44 C45 C46 O47 70.8(5) . . . . no O47 C48 C49 O50 -72.7(6) . . . . no O50 C51 C52 O53 169.1(3) . . . . no O61 C62 C63 C68 -4.4(6) . . . . no O61 C62 C63 C64 175.4(4) . . . . no C62 C63 C64 C65 -179.2(5) . . . . no C68 C63 C64 C65 0.7(8) . . . . no C62 C63 C68 C67 178.7(4) . . . . no C64 C63 C68 C67 -1.1(6) . . . . no C63 C64 C65 C66 0.8(9) . . . . no C64 C65 C66 C67 -1.8(8) . . . . no C65 C66 C67 C68 1.4(7) . . . . no C66 C67 C68 C63 0.1(6) . . . . no O71 C72 C73 C78 92.7(5) . . . . no O71 C72 C73 C74 -90.9(5) . . . . no C72 C73 C74 C75 -176.7(4) . . . . no C72 C73 C78 C77 177.2(4) . . . . no C74 C73 C78 C77 0.7(6) . . . . no C78 C73 C74 C75 -0.2(6) . . . . no C73 C74 C75 C76 -1.3(7) . . . . no C74 C75 C76 C77 2.3(7) . . . . no C75 C76 C77 C78 -1.8(7) . . . . no C76 C77 C78 C73 0.2(7) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 O41 3.103(3) . . no S1 O71 3.057(3) . . no S1 C42 3.574(5) . . no S1 C72 3.520(6) . . no S2 C42 3.513(5) . . no S2 C62 3.590(5) . . no S2 O41 3.058(3) . . no S2 O61 3.097(3) . . no S2 C49 3.628(6) . 2_655 no S3 C62 3.527(5) . . no S3 C52 3.537(4) . . no S3 C45 3.613(5) . 2_645 no S3 O53 3.092(3) . . no S3 O61 3.099(3) . . no S4 C52 3.585(5) . . no S4 O71 3.052(3) . . no S4 O53 3.119(3) . . no S4 C72 3.568(6) . . no S1 H24 3.1349 . 2_555 no S1 H28C 3.0784 . 2_555 no S1 H42A 3.0638 . . no S1 H72A 2.9785 . . no S1 H78 3.0375 . 2_555 no S2 H62B 3.0745 . . no S2 H42B 3.0382 . . no S2 H49A 3.1540 . 2_655 no S3 H62A 2.9749 . . no S3 H45B 3.1037 . 2_645 no S3 H52A 3.0170 . . no S4 H52B 3.0612 . . no S4 H72B 3.0657 . . no S4 H2 2.9992 . 2_545 no S4 H9F 3.0429 . 2_545 no S4 H74 3.0850 . 2_545 no O41 S1 3.103(3) . . no O41 S2 3.058(3) . . no O41 C11 3.142(4) . . no O41 C35 2.990(4) . . no O44 O47 2.995(4) . . no O47 O44 2.995(4) . . no O47 O50 2.989(4) . . no O47 C43 2.974(5) . . no O47 C51 3.079(5) . . no O50 O47 2.989(4) . . no O53 S3 3.092(3) . . no O53 S4 3.119(3) . . no O53 C16 3.268(4) . . no O53 C31 2.990(4) . . no O53 C15 3.035(4) . . no O61 S3 3.099(3) . . no O61 C6 3.388(4) . . no O61 C21 2.962(4) . . no O61 C26 3.270(4) . . no O61 C5 2.953(4) . . no O61 S2 3.097(3) . . no O71 C1 3.204(4) . . no O71 S1 3.057(3) . . no O71 C25 3.263(4) . . no O71 S4 3.052(3) . . no O47 H51A 2.8543 . . no O47 H43A 2.6570 . . no O47 H19E 2.6457 . . no O47 H43B 2.8363 . . no O47 H19C 2.8523 . . no O50 H38C 2.8368 . . no O61 H68 2.3773 . . no C1 O71 3.204(4) . . no C5 C62 3.556(6) . . no C5 O61 2.953(4) . . no C6 O61 3.388(4) . . no C11 O41 3.142(4) . . no C15 O53 3.035(4) . . no C15 C52 3.587(5) . . no C16 O53 3.268(4) . . no C18B C73 3.537(8) . 1_655 no C18B C78 3.493(9) . 1_655 no C19B C49 3.544(12) . . no C20A C74 3.383(9) . 1_655 no C21 O61 2.962(4) . . no C21 C62 3.520(6) . . no C25 O71 3.263(4) . . no C26 O61 3.270(4) . . no C31 O53 2.990(4) . . no C31 C52 3.560(5) . . no C32 C52 3.554(6) . . no C35 O41 2.990(4) . . no C42 S2 3.513(5) . . no C42 S1 3.574(5) . . no C43 O47 2.974(5) . . no C45 S3 3.613(5) . 2_655 no C49 C19B 3.544(12) . . no C49 S2 3.628(6) . 2_645 no C51 O47 3.079(5) . . no C52 S3 3.537(4) . . no C52 C32 3.554(6) . . no C52 C31 3.560(5) . . no C52 S4 3.585(5) . . no C52 C15 3.587(5) . . no C62 S3 3.527(5) . . no C62 C21 3.520(6) . . no C62 C5 3.556(6) . . no C62 S2 3.590(5) . . no C66 C66 3.564(7) . 3_565 no C72 S1 3.520(6) . . no C72 S4 3.568(6) . . no C73 C18B 3.537(8) . 1_455 no C74 C20A 3.383(9) . 1_455 no C78 C18B 3.493(9) . 1_455 no C2 H9A 2.6796 . . no C2 H9F 2.6849 . . no C2 H9D 2.9980 . . no C2 H10B 2.7828 . . no C4 H8C 2.8936 . . no C4 H8A 2.5592 . . no C4 H8E 2.7750 . . no C4 H18B 2.9179 . 2_655 no C4 H8D 3.0679 . . no C5 H18B 2.9500 . 2_655 no C5 H42B 3.0146 . . no C8A H4 2.4720 . . no C8B H4 2.6241 . . no C9A H2 2.7590 . . no C9B H2 2.5824 . . no C10A H2 3.0091 . . no C10B H19F 2.9993 . 2_655 no C11 H62B 3.0423 . . no C12 H20E 2.7684 . . no C12 H43B 2.9083 . . no C12 H20A 2.7008 . . no C12 H20F 2.9415 . . no C12 H19A 2.6690 . . no C14 H18D 2.5711 . . no C14 H18A 2.7331 . . no C14 H18B 2.8809 . . no C14 H19D 2.8329 . . no C14 H51A 2.9453 . . no C15 H62A 2.9763 . . no C18A H14 2.5450 . . no C18B H14 2.6674 . . no C19A H45B 3.0288 . . no C19A H12 2.8595 . . no C19B H10E 3.0958 . 2_645 no C19B H49A 2.6349 . . no C19B H14 3.0780 . . no C20A H12 2.8297 . . no C20B H12 2.5985 . . no C21 H52A 3.0538 . . no C21 H20E 3.0536 . 2_645 no C22 H29C 2.8439 . . no C22 H30D 2.8839 . . no C22 H30F 2.7481 . . no C22 H30B 2.7343 . . no C24 H28C 2.7125 . . no C24 H28B 2.9413 . . no C24 H29E 2.8963 . . no C24 H28E 2.7395 . . no C28A H24 2.5347 . . no C28B H24 2.7645 . . no C29A H22 2.9904 . . no C30A H22 2.7902 . . no C30B H22 2.5345 . . no C31 H72B 2.9041 . . no C31 H10B 3.0380 . 2_545 no C32 H51B 2.9859 . . no C32 H38A 2.5735 . . no C32 H38C 2.9500 . . no C34 H39B 2.6545 . . no C34 H40B 2.9428 . . no C34 H39C 3.0674 . . no C35 H72A 2.8862 . . no C38 H32 2.4606 . . no C39 H34 2.6538 . . no C40 H8B 2.9198 . 4_565 no C46 H43A 3.0620 . . no C49 H19D 2.9478 . . no C52 H20A 3.0421 . 2_645 no C64 H8D 2.8773 . . no C65 H8D 2.7046 . . no C66 H30C 2.9166 . . no C66 H66 2.9908 . 3_565 no C66 H9D 3.0762 . . no C66 H8D 2.8796 . . no C66 H9B 2.8496 . . no C67 H9B 2.8678 . . no C67 H9D 2.8990 . . no C67 H30C 2.9607 . . no C67 H28D 2.9282 . . no C73 H18F 2.9837 . 1_455 no C73 H67 2.8150 . . no C74 H20C 3.0116 . 1_455 no C74 H67 2.8330 . . no C74 H20B 2.8699 . 1_455 no C75 H20B 2.9814 . 1_455 no C75 H67 2.9711 . . no C75 H9D 3.0543 . . no C76 H67 3.0484 . . no C77 H67 3.0366 . . no C78 H67 2.9129 . . no C78 H18F 2.8989 . 1_455 no H2 C9B 2.5824 . . no H2 S4 2.9992 . 2_555 no H2 C10A 3.0091 . . no H2 H9F 2.0679 . . no H2 C9A 2.7590 . . no H2 H9A 2.1524 . . no H2 H10B 2.4676 . . no H4 C8B 2.6241 . . no H4 C8A 2.4720 . . no H4 H8A 2.0038 . . no H4 H8E 2.1469 . . no H4 H8C 2.4753 . . no H8A C4 2.5592 . . no H8A H4 2.0038 . . no H8B H40B 2.5808 . 4_564 no H8B H40C 2.3954 . 4_564 no H8B H10C 2.5396 . . no H8B C40 2.9198 . 4_564 no H8B H9C 2.3607 . . no H8C C4 2.8936 . . no H8C H4 2.4753 . . no H8C H9B 2.3882 . . no H8D C4 3.0679 . . no H8D C65 2.7046 . . no H8D C66 2.8796 . . no H8D C64 2.8773 . . no H8D H9D 2.4992 . . no H8E C4 2.7750 . . no H8E H4 2.1469 . . no H8E H10E 2.5329 . . no H8F H10D 2.4568 . . no H8F H9E 2.5185 . . no H9A H2 2.1524 . . no H9A C2 2.6796 . . no H9A H10B 2.4290 . . no H9B C67 2.8678 . . no H9B C66 2.8496 . . no H9B H8C 2.3882 . . no H9C H40A 2.5391 . 2_555 no H9C H8B 2.3607 . . no H9C H10C 2.3983 . . no H9D C2 2.9980 . . no H9D C66 3.0762 . . no H9D C67 2.8990 . . no H9D C75 3.0543 . . no H9D H8D 2.4992 . . no H9E H8F 2.5185 . . no H9E H10D 2.5443 . . no H9F C2 2.6849 . . no H9F H2 2.0679 . . no H9F S4 3.0429 . 2_555 no H10B C2 2.7828 . . no H10B H2 2.4676 . . no H10B H9A 2.4290 . . no H10B C31 3.0380 . 2_555 no H10B H72B 2.3008 . 2_555 no H10C H8B 2.5396 . . no H10C H9C 2.3983 . . no H10C H40A 2.5476 . 2_555 no H10D H8F 2.4568 . . no H10D H9E 2.5443 . . no H10E H8E 2.5329 . . no H10E C19B 3.0958 . 2_655 no H10E H19F 2.1371 . 2_655 no H12 C19A 2.8595 . . no H12 C20A 2.8297 . . no H12 H20A 2.2456 . . no H12 C20B 2.5985 . . no H12 H20E 2.2116 . . no H12 H20F 2.5762 . . no H12 H52A 2.4534 . 2_655 no H12 H19A 2.2331 . . no H14 C18A 2.5450 . . no H14 H18A 2.2926 . . no H14 C19B 3.0780 . . no H14 H18B 2.3548 . . no H14 C18B 2.6674 . . no H14 H42B 2.5720 . 2_645 no H14 H18D 2.0134 . . no H14 H19D 2.5361 . . no H18A H20B 2.5168 . . no H18A C14 2.7331 . . no H18A H14 2.2926 . . no H18B H19C 2.5278 . . no H18B C4 2.9179 . 2_645 no H18B C5 2.9500 . 2_645 no H18B H14 2.3548 . . no H18B C14 2.8809 . . no H18C H19B 2.5155 . . no H18C H20C 2.3607 . . no H18D C14 2.5711 . . no H18D H14 2.0134 . . no H18D H19D 2.5184 . . no H18E H20D 2.4394 . . no H18E H19F 2.3846 . . no H18F H20F 2.5449 . . no H18F C73 2.9837 . 1_655 no H18F C78 2.8989 . 1_655 no H19A H20A 2.4116 . . no H19A H45B 2.3829 . . no H19A C12 2.6690 . . no H19A H12 2.2331 . . no H19B H20C 2.3204 . . no H19B H18C 2.5155 . . no H19C O47 2.8523 . . no H19C H18B 2.5278 . . no H19D H18D 2.5184 . . no H19D C14 2.8329 . . no H19D C49 2.9478 . . no H19D H14 2.5361 . . no H19D H49A 1.9660 . . no H19E H20E 2.4968 . . no H19E H49A 2.5512 . . no H19E O47 2.6457 . . no H19F C10B 2.9993 . 2_645 no H19F H10E 2.1371 . 2_645 no H19F H20D 2.4857 . . no H19F H18E 2.3846 . . no H20A C12 2.7008 . . no H20A C52 3.0421 . 2_655 no H20A H19A 2.4116 . . no H20A H12 2.2456 . . no H20B C74 2.8699 . 1_655 no H20B H18A 2.5168 . . no H20B C75 2.9814 . 1_655 no H20C C74 3.0116 . 1_655 no H20C H18C 2.3607 . . no H20C H19B 2.3204 . . no H20D H18E 2.4394 . . no H20D H19F 2.4857 . . no H20E H12 2.2116 . . no H20E C12 2.7684 . . no H20E C21 3.0536 . 2_655 no H20E H19E 2.4968 . . no H20F H18F 2.5449 . . no H20F C12 2.9415 . . no H20F H12 2.5762 . . no H22 C30B 2.5345 . . no H22 H30B 2.2223 . . no H22 C29A 2.9904 . . no H22 H30D 2.5269 . . no H22 H30F 2.1374 . . no H22 C30A 2.7902 . . no H22 H29C 2.4578 . . no H24 C28A 2.5347 . . no H24 H28C 2.0968 . . no H24 C28B 2.7645 . . no H24 H28B 2.5757 . . no H24 S1 3.1349 . 2_545 no H24 H28E 2.2061 . . no H28A H30A 2.3236 . . no H28B C24 2.9413 . . no H28B H24 2.5757 . . no H28B H30C 2.1965 . . no H28C C24 2.7125 . . no H28C S1 3.0784 . 2_545 no H28C H24 2.0968 . . no H28D H30D 2.2734 . . no H28D C67 2.9282 . . no H28E C24 2.7395 . . no H28E H29E 2.4909 . . no H28E H24 2.2061 . . no H28F H29D 2.4818 . . no H28F H30E 2.2325 . . no H29A H30A 2.4022 . . no H29C C22 2.8439 . . no H29C H22 2.4578 . . no H29C H30B 2.3540 . . no H29D H28F 2.4818 . . no H29D H30E 2.5454 . . no H29E C24 2.8963 . . no H29E H28E 2.4909 . . no H30A H29A 2.4022 . . no H30A H28A 2.3236 . . no H30B C22 2.7343 . . no H30B H29C 2.3540 . . no H30B H22 2.2223 . . no H30C C66 2.9166 . . no H30C C67 2.9607 . . no H30C H28B 2.1965 . . no H30D H28D 2.2734 . . no H30D H22 2.5269 . . no H30D C22 2.8839 . . no H30E H29D 2.5454 . . no H30E H28F 2.2325 . . no H30F C22 2.7481 . . no H30F H22 2.1374 . . no H32 C38 2.4606 . . no H32 H38A 1.9635 . . no H32 H38C 2.5362 . . no H34 H39B 2.0880 . . no H34 C39 2.6538 . . no H38A C32 2.5735 . . no H38A H32 1.9635 . . no H38A H40A 2.4366 . . no H38B H39A 2.4306 . . no H38B H40C 2.3452 . . no H38B H46A 2.5888 . 3_666 no H38C O50 2.8368 . . no H38C C32 2.9500 . . no H38C H32 2.5362 . . no H38C H39C 2.4623 . . no H39A H38B 2.4306 . . no H39A H40C 2.4345 . . no H39A H48B 2.3520 . 3_666 no H39B H40B 2.4052 . . no H39B C34 2.6545 . . no H39B H34 2.0880 . . no H39C H38C 2.4623 . . no H39C H43A 2.5056 . . no H39C H46B 2.5162 . . no H39C C34 3.0674 . . no H40A H38A 2.4366 . . no H40A H10C 2.5476 . 2_545 no H40A H9C 2.5391 . 2_545 no H40B C34 2.9428 . . no H40B H8B 2.5808 . 4_565 no H40B H39B 2.4052 . . no H40C H38B 2.3452 . . no H40C H8B 2.3954 . 4_565 no H40C H39A 2.4345 . . no H42A S1 3.0638 . . no H42B C5 3.0146 . . no H42B S2 3.0382 . . no H42B H14 2.5720 . 2_655 no H43A C46 3.0620 . . no H43A O47 2.6570 . . no H43A H39C 2.5056 . . no H43A H51B 2.3361 . . no H43B C12 2.9083 . . no H43B O47 2.8363 . . no H43B H45B 2.1490 . . no H45B C19A 3.0288 . . no H45B H19A 2.3829 . . no H45B S3 3.1037 . 2_655 no H45B H43B 2.1490 . . no H46A H48B 2.2828 . . no H46A H38B 2.5888 . 3_666 no H46B H39C 2.5162 . . no H46B H48A 2.5006 . . no H48A H46B 2.5006 . . no H48B H46A 2.2828 . . no H48B H39A 2.3520 . 3_666 no H49A C19B 2.6349 . . no H49A H19D 1.9660 . . no H49A S2 3.1540 . 2_645 no H49A H19E 2.5512 . . no H49A H51A 2.1199 . . no H51A O47 2.8543 . . no H51A C14 2.9453 . . no H51A H49A 2.1199 . . no H51B C32 2.9859 . . no H51B H43A 2.3361 . . no H52A S3 3.0170 . . no H52A C21 3.0538 . . no H52A H12 2.4534 . 2_645 no H52B S4 3.0612 . . no H62A C15 2.9763 . . no H62A S3 2.9749 . . no H62B S2 3.0745 . . no H62B C11 3.0423 . . no H66 C66 2.9908 . 3_565 no H67 C73 2.8150 . . no H67 C74 2.8330 . . no H67 C75 2.9711 . . no H67 C76 3.0484 . . no H67 C77 3.0366 . . no H67 C78 2.9129 . . no H68 O61 2.3773 . . no H72A S1 2.9785 . . no H72A C35 2.8862 . . no H72A H74 2.4219 . . no H72B H78 2.4308 . . no H72B H10B 2.3008 . 2_545 no H72B C31 2.9041 . . no H72B S4 3.0657 . . no H74 H72A 2.4219 . . no H74 S4 3.0850 . 2_555 no H78 S1 3.0375 . 2_545 no H78 H72B 2.4308 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C68 H68 O61 0.9500 2.3800 2.728(4) 101.00 . yes #=============================================================================== data_13b #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C56 H74 O11 S4' _chemical_formula_structural ? _chemical_formula_sum 'C56 H74 O11 S4' _chemical_formula_iupac ? _chemical_formula_weight 1051.43 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 40.260(5) _cell_length_b 14.164(3) _cell_length_c 29.4749(10) _cell_angle_alpha 90 _cell_angle_beta 93.712(12) _cell_angle_gamma 90 _cell_volume 16773(4) _cell_formula_units_Z 8 _cell_measurement_temperature 150 _cell_measurement_reflns_used 1328 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.150 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.833 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4496 _exptl_absorpt_coefficient_mu 0.151 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 165934 _diffrn_reflns_av_R_equivalents 0.0943 _diffrn_reflns_av_sigmaI/netI 0.1147 _diffrn_reflns_limit_h_min -48 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.01 _diffrn_reflns_theta_max 25.25 _diffrn_reflns_theta_full 25.25 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 30234 # number of reflections > n sig(I) _reflns_number_gt 15976 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.1652P)^2^] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment 'mixed' _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 30234 _refine_ls_number_parameters 1284 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1490 _refine_ls_R_factor_gt 0.1004 _refine_ls_wR_factor_ref 0.2966 _refine_ls_wR_factor_gt 0.2774 _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_restrained_S_all 1.077 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.045 _refine_diff_density_min -0.514 _refine_diff_density_rms 0.141 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags S1 S Uani 0.01331(3) 0.48561(8) 0.08125(4) 1.000 0.0347(4) . . S2 S Uani 0.15261(3) 0.49578(8) 0.09953(4) 1.000 0.0318(4) . . S3 S Uani 0.15310(3) 0.12302(8) 0.15542(4) 1.000 0.0305(4) . . S4 S Uani 0.01476(3) 0.11235(8) 0.13719(4) 1.000 0.0318(4) . . O41 O Uani 0.03381(7) 0.3205(2) 0.14774(9) 1.000 0.0307(10) . . O44 O Uani 0.01242(9) 0.4182(3) 0.25418(11) 1.000 0.0522(14) . . O47 O Uani 0.08015(8) 0.4072(2) 0.30641(11) 1.000 0.0406(11) . . O50 O Uani 0.14959(9) 0.4194(3) 0.27281(11) 1.000 0.0491(14) . . O53 O Uani 0.13169(7) 0.3291(2) 0.16028(9) 1.000 0.0283(10) . . O61 O Uani 0.08554(8) 0.4279(2) 0.05744(10) 1.000 0.0366(11) . . O64 O Uani 0.1061(2) 0.5914(6) 0.0125(2) 1.000 0.185(4) . . O65 O Uani 0.08342(16) 0.5453(5) -0.04986(18) 1.000 0.115(3) . . O71 O Uani 0.08480(7) 0.1429(2) 0.10311(9) 1.000 0.0281(10) . . O74 O Uani 0.08766(10) 0.1556(3) 0.01134(11) 1.000 0.0561(15) . . O75 O Uani 0.08837(10) -0.0027(3) 0.00610(10) 1.000 0.0554(13) . . C1 C Uani 0.05251(11) 0.5167(3) 0.10834(15) 1.000 0.0272(17) . . C2 C Uani 0.05177(12) 0.5783(3) 0.14512(15) 1.000 0.0311(17) . . C3 C Uani 0.07965(12) 0.6146(3) 0.16735(15) 1.000 0.0321(17) . . C4 C Uani 0.11037(13) 0.5831(3) 0.15327(15) 1.000 0.0322(17) . . C5 C Uani 0.11212(11) 0.5214(3) 0.11630(15) 1.000 0.0270(16) . . C6 C Uani 0.08306(12) 0.4901(3) 0.09282(15) 1.000 0.0292(14) . . C7 C Uani 0.07910(13) 0.6866(3) 0.20603(16) 1.000 0.0386(17) . . C8 C Uiso 0.0909(4) 0.7777(9) 0.1919(4) 0.531(9) 0.067(4) . . C9 C Uiso 0.0429(3) 0.6965(9) 0.2240(4) 0.531(9) 0.058(3) . . C10 C Uiso 0.1009(3) 0.6498(10) 0.2469(4) 0.531(9) 0.069(4) . . C11 C Uani 0.15378(12) 0.3729(3) 0.08911(15) 1.000 0.0309(17) . . C12 C Uani 0.16489(12) 0.3446(3) 0.04703(15) 1.000 0.0306(17) . . C13 C Uani 0.16981(12) 0.2489(3) 0.03688(14) 1.000 0.0287(16) . . C14 C Uani 0.16480(11) 0.1845(3) 0.07023(14) 1.000 0.0276(17) . . C15 C Uani 0.15353(11) 0.2107(3) 0.11233(14) 1.000 0.0270(16) . . C16 C Uani 0.14689(10) 0.3051(3) 0.12114(13) 1.000 0.0245(14) . . C17 C Uani 0.18146(13) 0.2239(3) -0.01012(15) 1.000 0.0368(17) . . C18 C Uani 0.21531(13) 0.2687(4) -0.01654(17) 1.000 0.048(2) . . C19 C Uani 0.15532(14) 0.2613(4) -0.04711(16) 1.000 0.0439(19) . . C20 C Uani 0.18373(16) 0.1160(3) -0.01555(17) 1.000 0.051(2) . . C21 C Uani 0.11299(11) 0.1244(3) 0.17785(14) 1.000 0.0231(14) . . C22 C Uani 0.11192(11) 0.1067(3) 0.22346(14) 1.000 0.0275(17) . . C23 C Uani 0.08194(11) 0.0939(3) 0.24445(14) 1.000 0.0265(14) . . C24 C Uani 0.05229(11) 0.1013(3) 0.21594(14) 1.000 0.0283(17) . . C25 C Uani 0.05368(11) 0.1184(3) 0.16962(14) 1.000 0.0250(14) . . C26 C Uani 0.08385(11) 0.1271(3) 0.14994(14) 1.000 0.0258(16) . . C27 C Uani 0.08075(12) 0.0692(3) 0.29451(14) 1.000 0.0330(16) . . C28 C Uiso 0.0735(3) -0.0390(6) 0.2963(3) 0.608(15) 0.050(3) . . C29 C Uiso 0.1146(2) 0.0842(7) 0.3216(3) 0.608(15) 0.030(3) . . C30 C Uiso 0.0541(4) 0.1282(12) 0.3185(4) 0.608(15) 0.085(4) . . C31 C Uani 0.01551(11) 0.2014(3) 0.09476(15) 1.000 0.0285(17) . . C32 C Uani 0.00621(11) 0.1726(3) 0.05008(14) 1.000 0.0291(16) . . C33 C Uani 0.00142(12) 0.2387(3) 0.01553(15) 1.000 0.0332(17) . . C34 C Uani 0.00552(11) 0.3325(3) 0.02673(15) 1.000 0.0317(17) . . C35 C Uani 0.01460(11) 0.3626(3) 0.07042(14) 1.000 0.0269(14) . . C36 C Uani 0.02062(11) 0.2959(3) 0.10499(14) 1.000 0.0256(16) . . C37 C Uani -0.00667(15) 0.2098(3) -0.03512(16) 1.000 0.0452(19) . . C38 C Uani 0.01916(16) 0.2531(4) -0.06465(16) 1.000 0.055(2) . . C39 C Uani -0.04177(15) 0.2479(4) -0.04888(17) 1.000 0.059(2) . . C40 C Uani -0.00679(17) 0.1032(3) -0.04111(17) 1.000 0.057(2) . . C42 C Uani 0.01162(12) 0.3534(4) 0.18002(15) 1.000 0.0373(17) . . C43 C Uani 0.03293(13) 0.3696(4) 0.22277(15) 1.000 0.0384(17) . . C45 C Uani 0.02054(14) 0.3956(4) 0.30117(15) 1.000 0.045(2) . . C46 C Uani 0.05072(13) 0.4459(4) 0.32272(17) 1.000 0.047(2) . . C48 C Uani 0.10871(13) 0.4457(4) 0.33021(18) 1.000 0.049(2) . . C49 C Uani 0.13980(13) 0.3976(4) 0.31565(16) 1.000 0.0459(19) . . C51 C Uani 0.13054(13) 0.3753(4) 0.23591(15) 1.000 0.0411(17) . . C52 C Uani 0.15274(11) 0.3623(3) 0.19748(15) 1.000 0.0340(17) . . C62 C Uani 0.0754(3) 0.4518(5) 0.0116(2) 1.000 0.112(4) . . C63 C Uani 0.08675(18) 0.5306(5) -0.0085(2) 1.000 0.062(3) . . C66 C Uani 0.0954(2) 0.6272(8) -0.0767(3) 1.000 0.125(5) . . C67 C Uani 0.0700(2) 0.6690(8) -0.0941(4) 1.000 0.155(6) . . C72 C Uani 0.08672(13) 0.0577(3) 0.07861(15) 1.000 0.0384(17) . . C73 C Uani 0.08744(13) 0.0787(4) 0.02958(17) 1.000 0.0410(19) . . C76 C Uani 0.09088(17) 0.0033(4) -0.04270(16) 1.000 0.059(2) . . C77 C Uani 0.08744(16) -0.0925(4) -0.06086(18) 1.000 0.060(2) . . C429 C Uiso 0.1044(5) 0.1367(16) 0.3243(6) 0.392(15) 0.071(6) . . C430 C Uiso 0.0467(3) 0.0829(10) 0.3133(4) 0.392(15) 0.026(4) . . C409 C Uiso 0.0543(3) 0.6536(10) 0.2408(5) 0.469(9) 0.0580 . . C410 C Uiso 0.1128(4) 0.7027(11) 0.2318(5) 0.469(9) 0.0690 . . C408 C Uiso 0.0684(4) 0.7815(10) 0.1845(5) 0.469(9) 0.0670 . . C428 C Uiso 0.0930(6) -0.0364(13) 0.2976(6) 0.392(15) 0.076(6) . . S11 S Uani 0.31849(3) 1.00194(8) 0.43839(4) 1.000 0.0350(4) . . S12 S Uani 0.17994(3) 0.97384(8) 0.44443(4) 1.000 0.0344(4) . . S13 S Uani 0.18267(3) 0.60038(9) 0.38792(4) 1.000 0.0358(4) . . S14 S Uani 0.32012(3) 0.62970(9) 0.38158(4) 1.000 0.0330(4) . . O141 O Uani 0.29683(7) 0.8339(2) 0.37535(10) 1.000 0.0310(10) . . O144 O Uani 0.31084(9) 0.9230(3) 0.26499(11) 1.000 0.0529(16) . . O147 O Uani 0.23889(9) 0.9119(3) 0.22590(11) 1.000 0.0495(14) . . O150 O Uani 0.17269(11) 0.9154(3) 0.27158(12) 1.000 0.0687(16) . . O153 O Uani 0.19851(8) 0.8107(2) 0.37934(10) 1.000 0.0353(11) . . O161 O Uani 0.25529(8) 0.9251(2) 0.47487(11) 1.000 0.0376(11) . . O164 O Uani 0.28112(14) 1.0780(4) 0.52715(15) 1.000 0.103(2) . . O165 O Uani 0.25136(14) 1.0397(4) 0.58338(16) 1.000 0.102(3) . . O171 O Uani 0.25397(8) 0.6370(2) 0.42829(10) 1.000 0.0339(11) . . O174 O Uani 0.26019(11) 0.6459(3) 0.52021(12) 1.000 0.0582(16) . . O175 O Uani 0.26672(11) 0.4896(3) 0.52475(11) 1.000 0.0623(16) . . C101 C Uani 0.27681(11) 1.0237(3) 0.41810(15) 1.000 0.0313(17) . . C102 C Uani 0.27184(12) 1.0850(3) 0.38139(15) 1.000 0.0337(17) . . C103 C Uani 0.24026(12) 1.1137(3) 0.36532(15) 1.000 0.0305(17) . . C104 C Uani 0.21354(12) 1.0727(3) 0.38481(15) 1.000 0.0331(17) . . C105 C Uani 0.21738(11) 1.0097(3) 0.42124(15) 1.000 0.0302(17) . . C106 C Uani 0.24957(12) 0.9864(3) 0.43946(15) 1.000 0.0323(17) . . C107 C Uani 0.23589(14) 1.1866(4) 0.32654(17) 1.000 0.0440(19) . . C108 C Uani 0.2416(3) 1.2832(4) 0.3472(2) 1.000 0.122(5) . . C109 C Uani 0.20032(17) 1.1818(5) 0.3030(2) 1.000 0.086(3) . . C110 C Uani 0.2607(2) 1.1687(6) 0.2908(2) 1.000 0.113(4) . . C111 C Uani 0.18309(11) 0.8505(3) 0.45502(15) 1.000 0.0282(16) . . C112 C Uani 0.17585(12) 0.8212(3) 0.49842(16) 1.000 0.0330(17) . . C113 C Uani 0.17386(12) 0.7256(3) 0.50975(15) 1.000 0.0316(17) . . C114 C Uani 0.17779(11) 0.6594(3) 0.47447(16) 1.000 0.0323(16) . . C115 C Uani 0.18419(11) 0.6893(3) 0.43057(14) 1.000 0.0271(16) . . C116 C Uani 0.18762(11) 0.7840(3) 0.42043(15) 1.000 0.0283(17) . . C117 C Uani 0.16932(14) 0.6952(3) 0.55807(16) 1.000 0.0426(19) . . C118 C Uani 0.13331(16) 0.7267(5) 0.5707(2) 1.000 0.068(3) . . C119 C Uani 0.17167(15) 0.5889(3) 0.56517(17) 1.000 0.0468(19) . . C120 C Uani 0.19654(18) 0.7426(4) 0.59045(17) 1.000 0.063(2) . . C121 C Uani 0.21986(12) 0.6121(3) 0.35901(15) 1.000 0.0297(17) . . C122 C Uani 0.21728(12) 0.5985(3) 0.31231(15) 1.000 0.0319(17) . . C123 C Uani 0.24494(12) 0.5983(3) 0.28677(15) 1.000 0.0318(16) . . C124 C Uani 0.27572(11) 0.6147(3) 0.30924(15) 1.000 0.0302(17) . . C125 C Uani 0.27918(11) 0.6270(3) 0.35580(15) 1.000 0.0284(17) . . C126 C Uani 0.25109(11) 0.6245(3) 0.38117(14) 1.000 0.0260(16) . . C127 C Uani 0.24143(14) 0.5766(4) 0.23536(15) 1.000 0.045(2) . . C128 C Uani 0.23460(18) 0.4672(5) 0.2312(2) 1.000 0.075(3) . . C129 C Uani 0.2108(2) 0.6262(7) 0.2131(2) 1.000 0.123(4) . . C130 C Uani 0.2725(2) 0.6027(7) 0.2115(2) 1.000 0.111(4) . . C131 C Uani 0.32182(11) 0.7170(3) 0.42503(15) 1.000 0.0304(17) . . C132 C Uani 0.33530(12) 0.6911(3) 0.46808(14) 1.000 0.0321(17) . . C133 C Uani 0.34202(12) 0.7561(3) 0.50268(15) 1.000 0.0342(17) . . C134 C Uani 0.33512(12) 0.8507(3) 0.49263(16) 1.000 0.0374(17) . . C135 C Uani 0.32175(11) 0.8783(3) 0.44941(15) 1.000 0.0289(17) . . C136 C Uani 0.31390(11) 0.8111(3) 0.41576(14) 1.000 0.0274(14) . . C137 C Uani 0.35415(15) 0.7310(4) 0.55096(16) 1.000 0.0467(19) . . C138 C Uani 0.36120(18) 0.6238(4) 0.55504(18) 1.000 0.067(3) . . C139 C Uani 0.32698(15) 0.7583(4) 0.58328(16) 1.000 0.053(2) . . C140 C Uani 0.38688(13) 0.7844(4) 0.56450(16) 1.000 0.051(2) . . C142 C Uani 0.31663(13) 0.8677(4) 0.34022(15) 1.000 0.0384(17) . . C143 C Uani 0.29329(13) 0.8824(4) 0.29952(15) 1.000 0.0431(17) . . C145 C Uani 0.29855(14) 0.9023(5) 0.22063(18) 1.000 0.057(2) . . C146 C Uani 0.26648(15) 0.9511(4) 0.20491(17) 1.000 0.057(2) . . C148 C Uani 0.20859(14) 0.9529(4) 0.20850(17) 1.000 0.055(2) . . C149 C Uani 0.17886(15) 0.9001(4) 0.22660(18) 1.000 0.055(2) . . C151 C Uani 0.19407(15) 0.8653(4) 0.30424(17) 1.000 0.053(2) . . C152 C Uani 0.17435(14) 0.8433(4) 0.34469(17) 1.000 0.0496(19) . . C162 C Uani 0.24358(17) 0.9477(4) 0.51855(18) 1.000 0.063(2) . . C163 C Uani 0.26091(16) 1.0253(5) 0.5425(2) 1.000 0.056(2) . . C166 C Uani 0.26473(18) 1.1175(5) 0.6117(2) 1.000 0.075(3) . . C167 C Uani 0.23786(18) 1.1730(5) 0.6269(2) 1.000 0.086(3) . . C172 C Uani 0.25856(13) 0.5508(4) 0.45204(15) 1.000 0.0406(17) . . C173 C Uani 0.26190(13) 0.5717(4) 0.50251(18) 1.000 0.0429(19) . . C176 C Uani 0.27114(18) 0.4943(4) 0.57412(16) 1.000 0.065(3) . . C177 C Uani 0.2643(2) 0.3987(5) 0.59140(19) 1.000 0.080(3) . . H3 H Uiso 0.07660 0.80070 0.16610 0.531(9) 0.1010 calc R H4 H Uiso 0.11380 0.77180 0.18280 0.531(9) 0.1010 calc R H9 H Uiso 0.09250 0.58840 0.25630 0.531(9) 0.1030 calc R H10 H Uiso 0.10030 0.69470 0.27210 0.531(9) 0.1030 calc R H11 H Uiso 0.12390 0.64270 0.23830 0.531(9) 0.1030 calc R H5 H Uiso 0.09020 0.82250 0.21720 0.531(9) 0.1010 calc R H6 H Uiso 0.03510 0.63450 0.23350 0.531(9) 0.0870 calc R H7 H Uiso 0.02760 0.72120 0.19960 0.531(9) 0.0870 calc R H8 H Uiso 0.04360 0.74000 0.24990 0.531(9) 0.0870 calc R H1 H Uiso 0.03070 0.59590 0.15520 1.000 0.0370 calc R H2 H Uiso 0.13040 0.60410 0.16900 1.000 0.0390 calc R H18 H Uiso 0.15470 0.33050 -0.04590 1.000 0.0660 calc R H19 H Uiso 0.13330 0.23600 -0.04150 1.000 0.0660 calc R H20 H Uiso 0.16160 0.08810 -0.01350 1.000 0.0770 calc R H21 H Uiso 0.19900 0.09020 0.00860 1.000 0.0770 calc R H22 H Uiso 0.19210 0.10100 -0.04520 1.000 0.0770 calc R H23 H Uiso 0.13230 0.10290 0.24160 1.000 0.0330 calc R H24 H Uiso 0.03130 0.09450 0.22860 1.000 0.0340 calc R H25 H Uiso 0.07230 -0.05880 0.32800 0.608(15) 0.0750 calc R H26 H Uiso 0.09130 -0.07370 0.28250 0.608(15) 0.0750 calc R H27 H Uiso 0.05220 -0.05250 0.27950 0.608(15) 0.0750 calc R H28 H Uiso 0.11250 0.06740 0.35350 0.608(15) 0.0450 calc R H29 H Uiso 0.12120 0.15060 0.31950 0.608(15) 0.0450 calc R H30 H Uiso 0.13150 0.04420 0.30880 0.608(15) 0.0450 calc R H31 H Uiso 0.05420 0.10970 0.35050 0.608(15) 0.1270 calc R H32 H Uiso 0.03210 0.11640 0.30360 0.608(15) 0.1270 calc R H33 H Uiso 0.05940 0.19550 0.31640 0.608(15) 0.1270 calc R H34 H Uiso 0.00320 0.10740 0.04350 1.000 0.0350 calc R H35 H Uiso 0.00200 0.37850 0.00350 1.000 0.0380 calc R H36 H Uiso 0.04140 0.23050 -0.05430 1.000 0.0820 calc R H37 H Uiso 0.01840 0.32200 -0.06220 1.000 0.0820 calc R H38 H Uiso 0.01430 0.23440 -0.09640 1.000 0.0820 calc R H39 H Uiso -0.04840 0.22800 -0.08000 1.000 0.0880 calc R H40 H Uiso -0.04160 0.31700 -0.04730 1.000 0.0880 calc R H41 H Uiso -0.05770 0.22300 -0.02810 1.000 0.0880 calc R H42 H Uiso 0.01390 0.07680 -0.02700 1.000 0.0850 calc R H43 H Uiso -0.00850 0.08780 -0.07360 1.000 0.0850 calc R H44 H Uiso -0.02580 0.07620 -0.02660 1.000 0.0850 calc R H45 H Uiso -0.00570 0.30570 0.18490 1.000 0.0450 calc R H46 H Uiso 0.00070 0.41280 0.16950 1.000 0.0450 calc R H47 H Uiso 0.04090 0.30870 0.23580 1.000 0.0460 calc R H48 H Uiso 0.05250 0.40870 0.21650 1.000 0.0460 calc R H49 H Uiso 0.02430 0.32670 0.30370 1.000 0.0530 calc R H50 H Uiso 0.00110 0.41110 0.31870 1.000 0.0530 calc R H51 H Uiso 0.04940 0.51400 0.31530 1.000 0.0550 calc R H52 H Uiso 0.05120 0.43900 0.35620 1.000 0.0550 calc R H53 H Uiso 0.10700 0.43710 0.36330 1.000 0.0590 calc R H54 H Uiso 0.11000 0.51420 0.32400 1.000 0.0590 calc R H55 H Uiso 0.15830 0.41360 0.33800 1.000 0.0550 calc R H56 H Uiso 0.13630 0.32850 0.31720 1.000 0.0550 calc R H57 H Uiso 0.11130 0.41540 0.22610 1.000 0.0490 calc R H58 H Uiso 0.12210 0.31330 0.24560 1.000 0.0490 calc R H59 H Uiso 0.16320 0.42290 0.18980 1.000 0.0410 calc R H60 H Uiso 0.17050 0.31580 0.20570 1.000 0.0410 calc R H61 H Uiso 0.08120 0.39750 -0.00750 1.000 0.1340 calc R H62 H Uiso 0.05080 0.45600 0.00980 1.000 0.1340 calc R H63 H Uiso 0.10870 0.67070 -0.05660 1.000 0.1500 calc R H64 H Uiso 0.10940 0.60460 -0.10080 1.000 0.1500 calc R H65 H Uiso 0.05450 0.68110 -0.07050 1.000 0.2320 calc R H66 H Uiso 0.05920 0.62940 -0.11800 1.000 0.2320 calc R H67 H Uiso 0.07670 0.72910 -0.10720 1.000 0.2320 calc R H68 H Uiso 0.06720 0.01760 0.08400 1.000 0.0460 calc R H69 H Uiso 0.10710 0.02280 0.08910 1.000 0.0460 calc R H70 H Uiso 0.11270 0.03030 -0.04960 1.000 0.0710 calc R H71 H Uiso 0.07310 0.04440 -0.05650 1.000 0.0710 calc R H72 H Uiso 0.09640 -0.13770 -0.03800 1.000 0.0900 calc R H73 H Uiso 0.09980 -0.09790 -0.08830 1.000 0.0900 calc R H74 H Uiso 0.06390 -0.10610 -0.06840 1.000 0.0900 calc R H12 H Uiso 0.16920 0.39110 0.02490 1.000 0.0370 calc R H13 H Uiso 0.16910 0.11970 0.06460 1.000 0.0330 calc R H14 H Uiso 0.22250 0.25210 -0.04660 1.000 0.0720 calc R H15 H Uiso 0.23160 0.24520 0.00690 1.000 0.0720 calc R H16 H Uiso 0.21350 0.33750 -0.01400 1.000 0.0720 calc R H17 H Uiso 0.16150 0.24110 -0.07720 1.000 0.0660 calc R H403 H Uiso 0.06770 0.82970 0.20830 0.469(9) 0.1010 calc R H404 H Uiso 0.04630 0.77510 0.16890 0.469(9) 0.1010 calc R H405 H Uiso 0.08440 0.80040 0.16250 0.469(9) 0.1010 calc R H406 H Uiso 0.05390 0.69970 0.26560 0.469(9) 0.0870 calc R H407 H Uiso 0.06130 0.59200 0.25320 0.469(9) 0.0870 calc R H408 H Uiso 0.03200 0.64810 0.22560 0.469(9) 0.0870 calc R H409 H Uiso 0.11030 0.74940 0.25590 0.469(9) 0.1030 calc R H410 H Uiso 0.12880 0.72600 0.21080 0.469(9) 0.1030 calc R H411 H Uiso 0.12090 0.64310 0.24530 0.469(9) 0.1030 calc R H425 H Uiso 0.11470 -0.04170 0.28460 0.392(15) 0.1140 calc R H426 H Uiso 0.07690 -0.07700 0.28050 0.392(15) 0.1140 calc R H427 H Uiso 0.09490 -0.05630 0.32950 0.392(15) 0.1140 calc R H428 H Uiso 0.12720 0.13130 0.31470 0.392(15) 0.1060 calc R H429 H Uiso 0.10400 0.11870 0.35640 0.392(15) 0.1060 calc R H430 H Uiso 0.09670 0.20200 0.32050 0.392(15) 0.1060 calc R H431 H Uiso 0.04790 0.06540 0.34550 0.392(15) 0.0390 calc R H432 H Uiso 0.03040 0.04290 0.29640 0.392(15) 0.0390 calc R H433 H Uiso 0.04000 0.14920 0.31000 0.392(15) 0.0390 calc R H101 H Uiso 0.29060 1.10800 0.36690 1.000 0.0400 calc R H102 H Uiso 0.19170 1.08780 0.37300 1.000 0.0400 calc R H103 H Uiso 0.22440 1.29640 0.36830 1.000 0.1830 calc R H104 H Uiso 0.24070 1.33080 0.32300 1.000 0.1830 calc R H105 H Uiso 0.26360 1.28500 0.36360 1.000 0.1830 calc R H106 H Uiso 0.19650 1.11890 0.28990 1.000 0.1290 calc R H107 H Uiso 0.19810 1.22940 0.27890 1.000 0.1290 calc R H108 H Uiso 0.18390 1.19410 0.32550 1.000 0.1290 calc R H109 H Uiso 0.28300 1.18840 0.30250 1.000 0.1680 calc R H110 H Uiso 0.25420 1.20480 0.26330 1.000 0.1680 calc R H111 H Uiso 0.26100 1.10120 0.28340 1.000 0.1680 calc R H112 H Uiso 0.17220 0.86750 0.52090 1.000 0.0400 calc R H113 H Uiso 0.17610 0.59380 0.48070 1.000 0.0390 calc R H114 H Uiso 0.13100 0.79520 0.56690 1.000 0.1020 calc R H115 H Uiso 0.13010 0.70970 0.60240 1.000 0.1020 calc R H116 H Uiso 0.11650 0.69470 0.55060 1.000 0.1020 calc R H117 H Uiso 0.15340 0.55770 0.54730 1.000 0.0700 calc R H118 H Uiso 0.17010 0.57440 0.59750 1.000 0.0700 calc R H119 H Uiso 0.19300 0.56600 0.55530 1.000 0.0700 calc R H120 H Uiso 0.21860 0.72000 0.58300 1.000 0.0940 calc R H121 H Uiso 0.19270 0.72630 0.62200 1.000 0.0940 calc R H122 H Uiso 0.19540 0.81130 0.58670 1.000 0.0940 calc R H123 H Uiso 0.19590 0.58900 0.29740 1.000 0.0380 calc R H124 H Uiso 0.29490 0.61750 0.29220 1.000 0.0370 calc R H125 H Uiso 0.21340 0.45230 0.24420 1.000 0.1130 calc R H126 H Uiso 0.25260 0.43260 0.24790 1.000 0.1130 calc R H127 H Uiso 0.23350 0.44870 0.19910 1.000 0.1130 calc R H128 H Uiso 0.19100 0.60760 0.22860 1.000 0.1850 calc R H129 H Uiso 0.20800 0.60800 0.18100 1.000 0.1850 calc R H130 H Uiso 0.21380 0.69470 0.21540 1.000 0.1850 calc R H131 H Uiso 0.26940 0.58570 0.17930 1.000 0.1670 calc R H132 H Uiso 0.29170 0.56860 0.22550 1.000 0.1670 calc R H133 H Uiso 0.27640 0.67090 0.21430 1.000 0.1670 calc R H134 H Uiso 0.34010 0.62630 0.47390 1.000 0.0390 calc R H135 H Uiso 0.33950 0.89730 0.51540 1.000 0.0450 calc R H136 H Uiso 0.34080 0.58850 0.54630 1.000 0.1000 calc R H137 H Uiso 0.36860 0.60850 0.58650 1.000 0.1000 calc R H138 H Uiso 0.37870 0.60650 0.53490 1.000 0.1000 calc R H139 H Uiso 0.32340 0.82670 0.58210 1.000 0.0790 calc R H140 H Uiso 0.33410 0.73970 0.61440 1.000 0.0790 calc R H141 H Uiso 0.30620 0.72580 0.57390 1.000 0.0790 calc R H142 H Uiso 0.40470 0.76050 0.54650 1.000 0.0760 calc R H143 H Uiso 0.39290 0.77440 0.59690 1.000 0.0760 calc R H144 H Uiso 0.38370 0.85200 0.55870 1.000 0.0760 calc R H145 H Uiso 0.33390 0.82090 0.33360 1.000 0.0460 calc R H146 H Uiso 0.32770 0.92780 0.34950 1.000 0.0460 calc R H147 H Uiso 0.28370 0.82120 0.28910 1.000 0.0510 calc R H148 H Uiso 0.27490 0.92450 0.30730 1.000 0.0510 calc R H149 H Uiso 0.29500 0.83330 0.21820 1.000 0.0690 calc R H150 H Uiso 0.31580 0.91950 0.19960 1.000 0.0690 calc R H151 H Uiso 0.26820 1.01920 0.21230 1.000 0.0690 calc R H152 H Uiso 0.26290 0.94500 0.17150 1.000 0.0690 calc R H153 H Uiso 0.20730 0.95020 0.17490 1.000 0.0660 calc R H154 H Uiso 0.20790 1.02010 0.21770 1.000 0.0660 calc R H155 H Uiso 0.15860 0.91780 0.20760 1.000 0.0660 calc R H156 H Uiso 0.18240 0.83160 0.22240 1.000 0.0660 calc R H157 H Uiso 0.21370 0.90450 0.31370 1.000 0.0640 calc R H158 H Uiso 0.20200 0.80610 0.29070 1.000 0.0640 calc R H159 H Uiso 0.16290 0.90050 0.35500 1.000 0.0590 calc R H160 H Uiso 0.15750 0.79380 0.33710 1.000 0.0590 calc R H161 H Uiso 0.24560 0.89070 0.53800 1.000 0.0750 calc R H162 H Uiso 0.21960 0.96380 0.51450 1.000 0.0750 calc R H163 H Uiso 0.27810 1.09200 0.63830 1.000 0.0890 calc R H164 H Uiso 0.27940 1.15740 0.59400 1.000 0.0890 calc R H165 H Uiso 0.21870 1.16870 0.60460 1.000 0.1290 calc R H166 H Uiso 0.24490 1.23900 0.63000 1.000 0.1290 calc R H167 H Uiso 0.23150 1.14930 0.65630 1.000 0.1290 calc R H168 H Uiso 0.27890 0.51870 0.44270 1.000 0.0480 calc R H169 H Uiso 0.23930 0.50860 0.44500 1.000 0.0480 calc R H170 H Uiso 0.25550 0.54060 0.58610 1.000 0.0780 calc R H171 H Uiso 0.29420 0.51380 0.58360 1.000 0.0780 calc R H172 H Uiso 0.24390 0.37410 0.57590 1.000 0.1190 calc R H173 H Uiso 0.26170 0.40170 0.62420 1.000 0.1190 calc R H174 H Uiso 0.28300 0.35680 0.58560 1.000 0.1190 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0350(7) 0.0244(6) 0.0437(7) -0.0008(5) -0.0057(6) 0.0013(5) S2 0.0336(7) 0.0243(6) 0.0378(7) -0.0038(5) 0.0054(6) -0.0036(5) S3 0.0264(7) 0.0368(7) 0.0287(6) 0.0096(5) 0.0043(5) 0.0053(5) S4 0.0297(7) 0.0369(7) 0.0279(6) 0.0104(5) -0.0049(5) -0.0076(5) O41 0.0261(18) 0.0378(19) 0.0278(17) -0.0081(14) -0.0011(14) 0.0004(14) O44 0.050(2) 0.069(3) 0.037(2) -0.0114(18) -0.0015(18) 0.015(2) O47 0.039(2) 0.050(2) 0.0327(19) -0.0164(16) 0.0017(16) 0.0033(17) O50 0.053(2) 0.065(3) 0.030(2) -0.0115(17) 0.0077(17) -0.0175(19) O53 0.0286(18) 0.0337(18) 0.0232(16) -0.0038(14) 0.0062(14) 0.0003(14) O61 0.045(2) 0.0317(19) 0.0330(19) -0.0143(15) 0.0009(16) -0.0028(15) O64 0.274(10) 0.179(7) 0.096(5) 0.038(5) -0.039(6) -0.135(7) O65 0.149(6) 0.133(5) 0.064(4) 0.030(3) 0.022(3) -0.041(4) O71 0.0370(19) 0.0320(18) 0.0149(15) 0.0036(13) -0.0011(13) -0.0026(14) O74 0.091(3) 0.052(3) 0.0253(19) 0.0010(18) 0.0039(19) -0.004(2) O75 0.099(3) 0.047(2) 0.0203(18) -0.0033(17) 0.0057(19) 0.001(2) C1 0.027(3) 0.026(3) 0.029(3) -0.005(2) 0.005(2) 0.002(2) C2 0.035(3) 0.029(3) 0.029(3) -0.001(2) 0.001(2) -0.001(2) C3 0.040(3) 0.024(3) 0.033(3) -0.004(2) 0.007(2) 0.001(2) C4 0.043(3) 0.025(3) 0.028(3) -0.004(2) -0.003(2) 0.001(2) C5 0.032(3) 0.017(2) 0.032(3) -0.005(2) 0.003(2) -0.002(2) C6 0.041(3) 0.019(2) 0.027(2) 0.000(2) -0.003(2) -0.004(2) C7 0.048(3) 0.038(3) 0.030(3) -0.010(2) 0.004(2) -0.002(2) C11 0.033(3) 0.027(3) 0.033(3) 0.002(2) 0.004(2) -0.003(2) C12 0.037(3) 0.028(3) 0.028(3) 0.004(2) 0.011(2) -0.001(2) C13 0.038(3) 0.024(3) 0.025(2) 0.002(2) 0.009(2) 0.001(2) C14 0.028(3) 0.025(3) 0.030(3) -0.007(2) 0.004(2) 0.002(2) C15 0.023(3) 0.029(3) 0.029(2) 0.004(2) 0.002(2) 0.000(2) C16 0.021(2) 0.033(3) 0.020(2) -0.001(2) 0.0058(19) 0.000(2) C17 0.051(3) 0.030(3) 0.031(3) 0.002(2) 0.014(2) 0.002(2) C18 0.050(4) 0.058(4) 0.038(3) 0.008(3) 0.022(3) -0.004(3) C19 0.061(4) 0.038(3) 0.033(3) -0.002(2) 0.006(3) 0.001(3) C20 0.091(5) 0.031(3) 0.035(3) 0.000(2) 0.030(3) 0.004(3) C21 0.025(3) 0.024(2) 0.021(2) 0.0048(18) 0.0061(19) 0.0042(19) C22 0.023(3) 0.032(3) 0.027(3) 0.001(2) -0.003(2) 0.002(2) C23 0.029(3) 0.023(2) 0.027(2) 0.0003(19) -0.001(2) 0.001(2) C24 0.026(3) 0.034(3) 0.025(3) -0.001(2) 0.002(2) -0.001(2) C25 0.023(3) 0.025(2) 0.026(2) 0.0026(19) -0.005(2) -0.0029(19) C26 0.024(3) 0.025(2) 0.028(3) 0.003(2) -0.001(2) -0.002(2) C27 0.032(3) 0.044(3) 0.023(2) 0.005(2) 0.002(2) 0.000(2) C31 0.027(3) 0.029(3) 0.029(3) 0.005(2) -0.001(2) -0.004(2) C32 0.032(3) 0.032(3) 0.022(2) 0.002(2) -0.007(2) -0.010(2) C33 0.032(3) 0.033(3) 0.033(3) 0.003(2) -0.010(2) -0.002(2) C34 0.032(3) 0.030(3) 0.032(3) 0.001(2) -0.006(2) -0.001(2) C35 0.029(3) 0.025(2) 0.026(2) 0.004(2) -0.004(2) -0.001(2) C36 0.024(3) 0.027(3) 0.025(2) -0.001(2) -0.0035(19) 0.000(2) C37 0.074(4) 0.031(3) 0.028(3) 0.007(2) -0.016(3) -0.002(3) C38 0.098(5) 0.036(3) 0.029(3) 0.004(2) -0.001(3) -0.001(3) C39 0.077(5) 0.060(4) 0.035(3) 0.008(3) -0.032(3) -0.006(3) C40 0.102(5) 0.037(3) 0.027(3) 0.001(2) -0.023(3) -0.011(3) C42 0.032(3) 0.051(3) 0.029(3) -0.003(2) 0.003(2) 0.005(2) C43 0.038(3) 0.049(3) 0.028(3) -0.013(2) 0.000(2) 0.005(2) C45 0.051(4) 0.059(4) 0.025(3) -0.008(2) 0.011(2) -0.007(3) C46 0.053(4) 0.057(4) 0.030(3) -0.012(3) 0.007(3) 0.008(3) C48 0.048(4) 0.060(4) 0.037(3) -0.017(3) -0.006(3) 0.007(3) C49 0.047(3) 0.063(4) 0.027(3) -0.013(3) -0.002(2) 0.005(3) C51 0.050(3) 0.049(3) 0.025(3) -0.012(2) 0.008(2) -0.012(3) C52 0.026(3) 0.046(3) 0.029(3) -0.009(2) -0.006(2) -0.001(2) C62 0.239(11) 0.066(5) 0.034(4) -0.008(3) 0.041(5) -0.046(6) C63 0.100(6) 0.059(4) 0.029(3) -0.022(3) 0.013(3) 0.011(4) C66 0.065(6) 0.181(11) 0.125(8) -0.040(7) -0.027(6) 0.002(7) C67 0.071(7) 0.181(11) 0.209(12) -0.117(9) -0.012(7) 0.019(7) C72 0.048(3) 0.040(3) 0.027(3) -0.004(2) 0.002(2) 0.002(2) C73 0.044(3) 0.048(4) 0.031(3) 0.001(3) 0.002(2) -0.010(3) C76 0.079(5) 0.075(4) 0.022(3) -0.012(3) 0.004(3) -0.012(3) C77 0.086(5) 0.059(4) 0.035(3) -0.012(3) 0.006(3) -0.001(3) S11 0.0332(7) 0.0296(7) 0.0416(7) 0.0024(6) -0.0016(6) -0.0033(5) S12 0.0333(7) 0.0262(7) 0.0446(7) 0.0025(5) 0.0088(6) 0.0027(5) S13 0.0339(7) 0.0389(7) 0.0351(7) -0.0144(6) 0.0071(6) -0.0098(6) S14 0.0266(7) 0.0405(7) 0.0314(7) -0.0087(5) -0.0023(5) 0.0024(5) O141 0.0242(18) 0.0410(19) 0.0273(17) 0.0031(14) -0.0010(14) 0.0013(14) O144 0.057(3) 0.075(3) 0.026(2) 0.0102(18) -0.0020(18) -0.009(2) O147 0.049(2) 0.066(3) 0.033(2) 0.0107(18) -0.0021(18) 0.011(2) O150 0.077(3) 0.096(3) 0.033(2) 0.013(2) 0.003(2) 0.040(3) O153 0.036(2) 0.041(2) 0.0285(18) 0.0035(15) -0.0002(15) 0.0047(16) O161 0.040(2) 0.0355(19) 0.037(2) 0.0131(16) 0.0012(16) 0.0017(16) O164 0.113(4) 0.137(5) 0.060(3) -0.022(3) 0.024(3) -0.067(4) O165 0.119(5) 0.135(5) 0.056(3) -0.033(3) 0.030(3) -0.049(4) O171 0.037(2) 0.040(2) 0.0242(17) -0.0013(15) -0.0009(14) -0.0020(15) O174 0.087(3) 0.056(3) 0.032(2) -0.0042(19) 0.006(2) 0.001(2) O175 0.092(3) 0.067(3) 0.028(2) 0.0091(19) 0.005(2) 0.000(2) C101 0.027(3) 0.034(3) 0.033(3) 0.002(2) 0.002(2) 0.004(2) C102 0.036(3) 0.034(3) 0.031(3) 0.006(2) 0.002(2) -0.006(2) C103 0.037(3) 0.024(3) 0.030(3) 0.004(2) -0.001(2) 0.000(2) C104 0.036(3) 0.033(3) 0.030(3) 0.001(2) 0.000(2) 0.001(2) C105 0.024(3) 0.027(3) 0.039(3) -0.004(2) -0.002(2) 0.000(2) C106 0.037(3) 0.032(3) 0.029(3) 0.003(2) 0.010(2) 0.001(2) C107 0.050(4) 0.041(3) 0.041(3) 0.007(2) 0.002(3) 0.003(3) C108 0.260(12) 0.038(4) 0.062(5) 0.020(3) -0.032(6) -0.003(5) C109 0.067(5) 0.103(6) 0.086(5) 0.059(4) -0.012(4) 0.006(4) C110 0.104(6) 0.168(8) 0.071(5) 0.074(5) 0.048(4) 0.073(6) C111 0.019(2) 0.027(3) 0.039(3) -0.003(2) 0.004(2) -0.005(2) C112 0.038(3) 0.023(3) 0.039(3) -0.006(2) 0.010(2) -0.005(2) C113 0.035(3) 0.030(3) 0.031(3) -0.001(2) 0.011(2) -0.003(2) C114 0.034(3) 0.021(2) 0.043(3) -0.007(2) 0.011(2) -0.010(2) C115 0.032(3) 0.025(3) 0.025(2) -0.006(2) 0.007(2) -0.005(2) C116 0.025(3) 0.033(3) 0.028(3) -0.002(2) 0.011(2) -0.002(2) C117 0.061(4) 0.037(3) 0.031(3) -0.008(2) 0.012(3) -0.010(3) C118 0.079(5) 0.074(5) 0.056(4) -0.002(3) 0.045(3) 0.004(4) C119 0.076(4) 0.034(3) 0.032(3) 0.001(2) 0.015(3) -0.003(3) C120 0.117(6) 0.038(3) 0.033(3) 0.004(3) 0.005(3) -0.016(3) C121 0.033(3) 0.029(3) 0.027(3) -0.005(2) 0.001(2) -0.003(2) C122 0.033(3) 0.033(3) 0.029(3) -0.008(2) -0.004(2) -0.002(2) C123 0.036(3) 0.038(3) 0.021(2) -0.003(2) -0.002(2) -0.001(2) C124 0.026(3) 0.037(3) 0.028(3) -0.003(2) 0.004(2) -0.002(2) C125 0.029(3) 0.027(3) 0.029(3) -0.001(2) 0.000(2) 0.004(2) C126 0.026(3) 0.030(3) 0.022(2) -0.0035(19) 0.001(2) -0.004(2) C127 0.050(4) 0.066(4) 0.019(3) -0.006(2) -0.001(2) -0.009(3) C128 0.093(5) 0.082(5) 0.051(4) -0.039(4) 0.015(4) -0.019(4) C129 0.153(8) 0.192(9) 0.021(3) -0.011(4) -0.026(4) 0.099(7) C130 0.117(7) 0.189(9) 0.029(3) -0.030(4) 0.014(4) -0.090(6) C131 0.026(3) 0.036(3) 0.029(3) -0.006(2) 0.000(2) -0.006(2) C132 0.036(3) 0.034(3) 0.027(3) 0.006(2) 0.007(2) -0.008(2) C133 0.041(3) 0.031(3) 0.030(3) -0.002(2) -0.002(2) -0.004(2) C134 0.041(3) 0.038(3) 0.033(3) -0.006(2) 0.002(2) -0.009(2) C135 0.027(3) 0.031(3) 0.028(3) 0.007(2) -0.003(2) -0.008(2) C136 0.020(2) 0.035(3) 0.027(2) 0.008(2) 0.000(2) -0.005(2) C137 0.069(4) 0.038(3) 0.031(3) 0.005(2) -0.012(3) -0.009(3) C138 0.114(6) 0.043(4) 0.039(3) 0.014(3) -0.024(3) -0.002(3) C139 0.070(4) 0.060(4) 0.028(3) 0.003(3) 0.001(3) -0.017(3) C140 0.046(4) 0.076(4) 0.028(3) -0.001(3) -0.016(2) 0.000(3) C142 0.042(3) 0.043(3) 0.031(3) 0.004(2) 0.009(2) 0.003(2) C143 0.051(3) 0.051(3) 0.026(3) 0.005(2) -0.008(2) -0.001(3) C145 0.045(4) 0.091(5) 0.036(3) 0.011(3) 0.001(3) 0.018(3) C146 0.078(5) 0.065(4) 0.028(3) 0.017(3) 0.001(3) 0.011(3) C148 0.061(4) 0.076(4) 0.027(3) 0.007(3) -0.009(3) 0.021(3) C149 0.061(4) 0.060(4) 0.042(3) 0.009(3) -0.015(3) 0.010(3) C151 0.055(4) 0.066(4) 0.039(3) 0.009(3) 0.006(3) 0.015(3) C152 0.044(3) 0.057(4) 0.047(3) 0.004(3) -0.004(3) 0.013(3) C162 0.080(5) 0.068(4) 0.038(3) 0.010(3) -0.008(3) -0.015(4) C163 0.053(4) 0.065(4) 0.049(4) 0.017(3) -0.002(3) -0.003(3) C166 0.063(5) 0.100(6) 0.062(4) -0.010(4) 0.015(4) -0.025(4) C167 0.075(5) 0.084(5) 0.099(6) 0.037(4) 0.013(4) 0.001(4) C172 0.046(3) 0.052(3) 0.023(3) 0.000(2) -0.003(2) -0.007(3) C173 0.041(3) 0.051(4) 0.037(3) 0.001(3) 0.006(2) -0.004(3) C176 0.101(5) 0.075(5) 0.020(3) 0.010(3) 0.002(3) -0.008(4) C177 0.119(6) 0.082(5) 0.036(3) 0.020(3) -0.006(4) -0.016(4) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.777(5) . . yes S1 C35 1.773(4) . . yes S2 C5 1.771(5) . . yes S2 C11 1.769(4) . . yes S3 C15 1.777(4) . . yes S3 C21 1.784(5) . . yes S4 C25 1.784(5) . . yes S4 C31 1.778(4) . . yes S11 C101 1.772(5) . . yes S11 C135 1.784(4) . . yes S12 C105 1.769(5) . . yes S12 C111 1.778(4) . . yes S13 C121 1.778(5) . . yes S13 C115 1.778(4) . . yes S14 C131 1.778(5) . . yes S14 C125 1.770(5) . . yes O41 C42 1.425(6) . . yes O41 C36 1.380(5) . . yes O44 C45 1.438(6) . . yes O44 C43 1.453(6) . . yes O47 C46 1.418(6) . . yes O47 C48 1.417(6) . . yes O50 C49 1.382(6) . . yes O50 C51 1.433(6) . . yes O53 C16 1.383(5) . . yes O53 C52 1.422(5) . . yes O61 C6 1.374(5) . . yes O61 C62 1.427(7) . . yes O64 C63 1.292(10) . . yes O65 C66 1.501(12) . . yes O65 C63 1.235(8) . . yes O71 C72 1.411(5) . . yes O71 C26 1.401(5) . . yes O74 C73 1.215(7) . . yes O75 C76 1.451(6) . . yes O75 C73 1.347(7) . . yes O141 C142 1.430(6) . . yes O141 C136 1.375(5) . . yes O144 C145 1.399(6) . . yes O144 C143 1.400(6) . . yes O147 C146 1.419(7) . . yes O147 C148 1.417(7) . . yes O150 C151 1.437(7) . . yes O150 C149 1.382(6) . . yes O153 C116 1.368(5) . . yes O153 C152 1.440(6) . . yes O161 C106 1.366(5) . . yes O161 C162 1.436(6) . . yes O164 C163 1.213(9) . . yes O165 C163 1.304(8) . . yes O165 C166 1.464(9) . . yes O171 C126 1.398(5) . . yes O171 C172 1.414(6) . . yes O174 C173 1.177(7) . . yes O175 C176 1.456(6) . . yes O175 C173 1.343(7) . . yes C1 C6 1.392(6) . . no C1 C2 1.393(6) . . no C2 C3 1.363(7) . . no C3 C4 1.403(7) . . no C3 C7 1.531(6) . . no C4 C5 1.402(6) . . no C5 C6 1.393(6) . . no C7 C9 1.589(13) . . no C7 C10 1.535(13) . . no C7 C8 1.446(14) . . no C7 C408 1.536(15) . . no C7 C409 1.549(14) . . no C7 C410 1.529(17) . . no C11 C16 1.387(6) . . no C11 C12 1.404(6) . . no C12 C13 1.405(6) . . no C13 C14 1.366(6) . . no C13 C17 1.533(6) . . no C14 C15 1.399(6) . . no C15 C16 1.391(6) . . no C17 C19 1.558(7) . . no C17 C20 1.540(6) . . no C17 C18 1.526(7) . . no C21 C22 1.371(6) . . no C21 C26 1.389(6) . . no C22 C23 1.403(6) . . no C23 C27 1.520(6) . . no C23 C24 1.419(6) . . no C24 C25 1.391(6) . . no C25 C26 1.385(6) . . no C27 C28 1.562(10) . . no C27 C29 1.549(10) . . no C27 C30 1.565(16) . . no C27 C428 1.58(2) . . no C27 C430 1.524(13) . . no C27 C429 1.58(2) . . no C31 C36 1.385(6) . . no C31 C32 1.406(6) . . no C32 C33 1.388(6) . . no C33 C37 1.562(6) . . no C33 C34 1.376(6) . . no C34 C35 1.383(6) . . no C35 C36 1.399(6) . . no C37 C39 1.542(8) . . no C37 C40 1.520(6) . . no C37 C38 1.527(8) . . no C42 C43 1.496(7) . . no C45 C46 1.512(8) . . no C48 C49 1.512(8) . . no C51 C52 1.499(7) . . no C62 C63 1.357(10) . . no C66 C67 1.262(13) . . no C72 C73 1.478(7) . . no C76 C77 1.462(8) . . no C2 H1 0.9501 . . no C4 H2 0.9515 . . no C8 H4 0.9803 . . no C8 H5 0.9809 . . no C8 H3 0.9794 . . no C9 H6 0.9796 . . no C9 H7 0.9807 . . no C9 H8 0.9800 . . no C10 H11 0.9809 . . no C10 H10 0.9793 . . no C10 H9 0.9796 . . no C12 H12 0.9508 . . no C14 H13 0.9506 . . no C18 H14 0.9784 . . no C18 H15 0.9796 . . no C18 H16 0.9804 . . no C19 H18 0.9812 . . no C19 H19 0.9801 . . no C19 H17 0.9792 . . no C20 H20 0.9801 . . no C20 H21 0.9806 . . no C20 H22 0.9801 . . no C22 H23 0.9514 . . no C24 H24 0.9505 . . no C28 H26 0.9789 . . no C28 H27 0.9809 . . no C28 H25 0.9797 . . no C29 H29 0.9804 . . no C29 H28 0.9788 . . no C29 H30 0.9795 . . no C30 H33 0.9797 . . no C30 H31 0.9787 . . no C30 H32 0.9772 . . no C32 H34 0.9498 . . no C34 H35 0.9491 . . no C38 H36 0.9808 . . no C38 H37 0.9792 . . no C38 H38 0.9801 . . no C39 H41 0.9807 . . no C39 H39 0.9800 . . no C39 H40 0.9798 . . no C40 H43 0.9802 . . no C40 H44 0.9784 . . no C40 H42 0.9807 . . no C42 H45 0.9881 . . no C42 H46 0.9898 . . no C43 H48 0.9902 . . no C43 H47 0.9892 . . no C45 H49 0.9896 . . no C45 H50 0.9900 . . no C46 H51 0.9897 . . no C46 H52 0.9906 . . no C48 H54 0.9893 . . no C48 H53 0.9897 . . no C49 H56 0.9903 . . no C49 H55 0.9882 . . no C51 H58 0.9903 . . no C51 H57 0.9885 . . no C52 H59 0.9888 . . no C52 H60 0.9906 . . no C62 H61 0.9900 . . no C62 H62 0.9902 . . no C66 H63 0.9881 . . no C66 H64 0.9882 . . no C67 H66 0.9799 . . no C67 H67 0.9798 . . no C67 H65 0.9792 . . no C72 H68 0.9908 . . no C72 H69 0.9901 . . no C76 H70 0.9912 . . no C76 H71 0.9895 . . no C77 H74 0.9785 . . no C77 H73 0.9797 . . no C77 H72 0.9811 . . no C101 C102 1.392(6) . . no C101 C106 1.403(6) . . no C102 C103 1.389(7) . . no C103 C104 1.380(7) . . no C103 C107 1.542(7) . . no C104 C105 1.397(6) . . no C105 C106 1.410(6) . . no C107 C109 1.552(9) . . no C107 C110 1.519(9) . . no C107 C108 1.509(8) . . no C111 C112 1.394(6) . . no C111 C116 1.409(6) . . no C112 C113 1.398(6) . . no C113 C117 1.510(6) . . no C113 C114 1.417(6) . . no C114 C115 1.401(6) . . no C115 C116 1.383(6) . . no C117 C120 1.558(8) . . no C117 C119 1.522(6) . . no C117 C118 1.584(9) . . no C121 C122 1.387(6) . . no C121 C126 1.390(6) . . no C122 C123 1.384(7) . . no C123 C124 1.386(6) . . no C123 C127 1.544(6) . . no C124 C125 1.381(6) . . no C125 C126 1.396(6) . . no C127 C130 1.520(9) . . no C127 C128 1.577(9) . . no C127 C129 1.530(10) . . no C131 C132 1.396(6) . . no C131 C136 1.393(6) . . no C132 C133 1.388(6) . . no C133 C137 1.517(7) . . no C133 C134 1.396(6) . . no C134 C135 1.406(6) . . no C135 C136 1.396(6) . . no C137 C138 1.548(8) . . no C137 C140 1.549(8) . . no C137 C139 1.546(8) . . no C142 C143 1.490(7) . . no C145 C146 1.511(8) . . no C148 C149 1.536(8) . . no C151 C152 1.507(8) . . no C162 C163 1.459(9) . . no C166 C167 1.432(10) . . no C172 C173 1.514(7) . . no C176 C177 1.479(9) . . no C102 H101 0.9491 . . no C104 H102 0.9489 . . no C108 H103 0.9783 . . no C108 H105 0.9815 . . no C108 H104 0.9805 . . no C109 H106 0.9792 . . no C109 H108 0.9818 . . no C109 H107 0.9792 . . no C110 H110 0.9795 . . no C110 H109 0.9812 . . no C110 H111 0.9809 . . no C112 H112 0.9504 . . no C114 H113 0.9504 . . no C118 H116 0.9811 . . no C118 H114 0.9804 . . no C118 H115 0.9815 . . no C119 H118 0.9808 . . no C119 H117 0.9816 . . no C119 H119 0.9796 . . no C120 H120 0.9822 . . no C120 H121 0.9801 . . no C120 H122 0.9801 . . no C122 H123 0.9504 . . no C124 H124 0.9489 . . no C128 H125 0.9809 . . no C128 H126 0.9805 . . no C128 H127 0.9800 . . no C129 H128 0.9802 . . no C129 H130 0.9795 . . no C129 H129 0.9801 . . no C130 H132 0.9797 . . no C130 H131 0.9793 . . no C130 H133 0.9813 . . no C132 H134 0.9513 . . no C134 H135 0.9497 . . no C138 H136 0.9816 . . no C138 H137 0.9797 . . no C138 H138 0.9813 . . no C139 H139 0.9798 . . no C139 H140 0.9792 . . no C139 H141 0.9789 . . no C140 H142 0.9798 . . no C140 H143 0.9802 . . no C140 H144 0.9796 . . no C142 H145 0.9892 . . no C142 H146 0.9911 . . no C143 H147 0.9897 . . no C143 H148 0.9891 . . no C145 H149 0.9896 . . no C145 H150 0.9908 . . no C146 H151 0.9903 . . no C146 H152 0.9898 . . no C148 H153 0.9891 . . no C148 H154 0.9906 . . no C149 H156 0.9896 . . no C149 H155 0.9913 . . no C151 H157 0.9910 . . no C151 H158 0.9904 . . no C152 H159 0.9896 . . no C152 H160 0.9910 . . no C162 H161 0.9905 . . no C162 H162 0.9917 . . no C166 H163 0.9901 . . no C166 H164 0.9901 . . no C167 H167 0.9787 . . no C167 H166 0.9794 . . no C167 H165 0.9824 . . no C172 H169 0.9903 . . no C172 H168 0.9911 . . no C176 H170 0.9900 . . no C176 H171 0.9913 . . no C177 H173 0.9801 . . no C177 H174 0.9823 . . no C177 H172 0.9778 . . no C408 H403 0.9806 . . no C408 H404 0.9789 . . no C408 H405 0.9804 . . no C409 H407 0.9803 . . no C409 H406 0.9811 . . no C409 H408 0.9802 . . no C410 H411 0.9801 . . no C410 H409 0.9806 . . no C410 H410 0.9791 . . no C428 H426 0.9811 . . no C428 H427 0.9798 . . no C428 H425 0.9793 . . no C429 H429 0.9810 . . no C429 H430 0.9796 . . no C429 H428 0.9809 . . no C430 H432 0.9785 . . no C430 H433 0.9801 . . no C430 H431 0.9791 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C35 106.8(2) . . . yes C5 S2 C11 106.6(2) . . . yes C15 S3 C21 107.9(2) . . . yes C25 S4 C31 106.8(2) . . . yes C101 S11 C135 106.8(2) . . . yes C105 S12 C111 107.3(2) . . . yes C115 S13 C121 106.3(2) . . . yes C125 S14 C131 108.4(2) . . . yes C36 O41 C42 118.1(3) . . . yes C43 O44 C45 113.9(4) . . . yes C46 O47 C48 110.7(4) . . . yes C49 O50 C51 115.2(4) . . . yes C16 O53 C52 116.8(3) . . . yes C6 O61 C62 122.4(4) . . . yes C63 O65 C66 129.2(7) . . . yes C26 O71 C72 111.9(3) . . . yes C73 O75 C76 117.7(4) . . . yes C136 O141 C142 115.8(3) . . . yes C143 O144 C145 115.4(4) . . . yes C146 O147 C148 111.2(4) . . . yes C149 O150 C151 115.4(4) . . . yes C116 O153 C152 118.4(4) . . . yes C106 O161 C162 119.7(4) . . . yes C163 O165 C166 121.7(6) . . . yes C126 O171 C172 112.5(3) . . . yes C173 O175 C176 116.9(4) . . . yes S1 C1 C2 116.2(3) . . . yes C2 C1 C6 119.3(4) . . . no S1 C1 C6 124.3(3) . . . yes C1 C2 C3 123.5(4) . . . no C2 C3 C4 116.9(4) . . . no C4 C3 C7 119.2(4) . . . no C2 C3 C7 123.9(4) . . . no C3 C4 C5 121.2(4) . . . no C4 C5 C6 120.1(4) . . . no S2 C5 C4 116.0(4) . . . yes S2 C5 C6 123.7(3) . . . yes O61 C6 C1 122.2(4) . . . yes C1 C6 C5 118.8(4) . . . no O61 C6 C5 118.8(4) . . . yes C3 C7 C410 114.5(7) . . . no C3 C7 C409 109.4(6) . . . no C3 C7 C8 111.1(6) . . . no C3 C7 C9 111.4(6) . . . no C3 C7 C10 108.9(6) . . . no C3 C7 C408 107.0(6) . . . no C408 C7 C410 106.9(9) . . . no C409 C7 C410 107.8(8) . . . no C9 C7 C10 105.0(7) . . . no C8 C7 C9 110.1(8) . . . no C8 C7 C10 110.3(8) . . . no C408 C7 C409 111.2(8) . . . no S2 C11 C12 116.6(3) . . . yes S2 C11 C16 123.7(3) . . . yes C12 C11 C16 119.5(4) . . . no C11 C12 C13 121.4(4) . . . no C14 C13 C17 124.4(4) . . . no C12 C13 C17 118.1(4) . . . no C12 C13 C14 117.5(4) . . . no C13 C14 C15 122.2(4) . . . no S3 C15 C16 121.8(3) . . . yes S3 C15 C14 117.9(3) . . . yes C14 C15 C16 119.9(4) . . . no O53 C16 C11 121.1(4) . . . yes O53 C16 C15 119.5(4) . . . yes C11 C16 C15 119.3(4) . . . no C13 C17 C19 108.8(4) . . . no C13 C17 C20 110.3(4) . . . no C13 C17 C18 110.1(4) . . . no C18 C17 C20 109.9(4) . . . no C19 C17 C20 107.9(4) . . . no C18 C17 C19 109.9(4) . . . no C22 C21 C26 120.5(4) . . . no S3 C21 C22 116.6(3) . . . yes S3 C21 C26 122.1(3) . . . yes C21 C22 C23 122.6(4) . . . no C22 C23 C24 116.4(4) . . . no C24 C23 C27 120.9(4) . . . no C22 C23 C27 122.7(4) . . . no C23 C24 C25 120.6(4) . . . no S4 C25 C24 115.3(3) . . . yes C24 C25 C26 121.2(4) . . . no S4 C25 C26 122.9(3) . . . yes O71 C26 C21 120.8(4) . . . yes C21 C26 C25 118.7(4) . . . no O71 C26 C25 120.5(4) . . . yes C23 C27 C430 114.2(6) . . . no C28 C27 C29 106.1(6) . . . no C29 C27 C30 107.5(7) . . . no C428 C27 C429 111.6(11) . . . no C28 C27 C30 112.0(8) . . . no C23 C27 C429 110.2(8) . . . no C23 C27 C28 106.0(4) . . . no C23 C27 C29 112.8(5) . . . no C23 C27 C30 112.4(6) . . . no C23 C27 C428 104.2(7) . . . no C429 C27 C430 104.2(9) . . . no C428 C27 C430 112.7(10) . . . no S4 C31 C32 115.9(3) . . . yes C32 C31 C36 120.8(4) . . . no S4 C31 C36 122.8(3) . . . yes C31 C32 C33 120.5(4) . . . no C32 C33 C34 117.8(4) . . . no C34 C33 C37 119.8(4) . . . no C32 C33 C37 122.4(4) . . . no C33 C34 C35 122.8(4) . . . no C34 C35 C36 119.5(4) . . . no S1 C35 C34 117.5(3) . . . yes S1 C35 C36 122.6(3) . . . yes O41 C36 C35 122.2(4) . . . yes O41 C36 C31 119.1(4) . . . yes C31 C36 C35 118.6(4) . . . no C38 C37 C40 109.3(4) . . . no C39 C37 C40 108.7(5) . . . no C38 C37 C39 110.8(4) . . . no C33 C37 C38 109.4(4) . . . no C33 C37 C39 106.9(4) . . . no C33 C37 C40 111.7(4) . . . no O41 C42 C43 105.2(4) . . . yes O44 C43 C42 106.9(4) . . . yes O44 C45 C46 115.2(4) . . . yes O47 C46 C45 110.0(4) . . . yes O47 C48 C49 110.3(4) . . . yes O50 C49 C48 116.7(4) . . . yes O50 C51 C52 108.1(4) . . . yes O53 C52 C51 105.6(4) . . . yes O61 C62 C63 121.7(7) . . . yes O64 C63 C62 123.3(6) . . . yes O65 C63 C62 123.5(7) . . . yes O64 C63 O65 112.6(7) . . . yes O65 C66 C67 107.3(8) . . . yes O71 C72 C73 109.5(4) . . . yes O74 C73 C72 127.9(5) . . . yes O74 C73 O75 122.6(4) . . . yes O75 C73 C72 109.5(4) . . . yes O75 C76 C77 107.3(4) . . . yes C1 C2 H1 118.17 . . . no C3 C2 H1 118.35 . . . no C5 C4 H2 119.33 . . . no C3 C4 H2 119.48 . . . no C7 C8 H4 109.58 . . . no C7 C8 H3 109.45 . . . no H4 C8 H5 109.69 . . . no C7 C8 H5 109.40 . . . no H3 C8 H4 109.38 . . . no H3 C8 H5 109.31 . . . no C7 C9 H6 109.52 . . . no C7 C9 H7 109.46 . . . no C7 C9 H8 109.54 . . . no H7 C9 H8 109.39 . . . no H6 C9 H7 109.37 . . . no H6 C9 H8 109.54 . . . no H9 C10 H10 109.64 . . . no H9 C10 H11 109.33 . . . no H10 C10 H11 109.43 . . . no C7 C10 H11 109.47 . . . no C7 C10 H9 109.46 . . . no C7 C10 H10 109.50 . . . no C11 C12 H12 119.41 . . . no C13 C12 H12 119.19 . . . no C13 C14 H13 118.83 . . . no C15 C14 H13 118.96 . . . no C17 C18 H16 109.42 . . . no H14 C18 H15 109.46 . . . no C17 C18 H14 109.35 . . . no C17 C18 H15 109.49 . . . no H15 C18 H16 109.48 . . . no H14 C18 H16 109.62 . . . no H18 C19 H19 109.49 . . . no H17 C19 H19 109.37 . . . no C17 C19 H17 109.55 . . . no C17 C19 H18 109.38 . . . no C17 C19 H19 109.57 . . . no H17 C19 H18 109.47 . . . no H20 C20 H22 109.51 . . . no H21 C20 H22 109.32 . . . no C17 C20 H22 109.51 . . . no C17 C20 H20 109.48 . . . no C17 C20 H21 109.45 . . . no H20 C20 H21 109.55 . . . no C21 C22 H23 118.73 . . . no C23 C22 H23 118.69 . . . no C23 C24 H24 119.70 . . . no C25 C24 H24 119.75 . . . no H25 C28 H26 109.58 . . . no H25 C28 H27 109.28 . . . no H26 C28 H27 109.39 . . . no C27 C28 H25 109.51 . . . no C27 C28 H26 109.59 . . . no C27 C28 H27 109.48 . . . no H29 C29 H30 109.43 . . . no C27 C29 H30 109.39 . . . no C27 C29 H28 109.51 . . . no C27 C29 H29 109.39 . . . no H28 C29 H29 109.54 . . . no H28 C29 H30 109.55 . . . no C27 C30 H31 109.42 . . . no C27 C30 H33 109.43 . . . no H31 C30 H32 109.54 . . . no C27 C30 H32 109.49 . . . no H32 C30 H33 109.44 . . . no H31 C30 H33 109.52 . . . no C31 C32 H34 119.74 . . . no C33 C32 H34 119.76 . . . no C33 C34 H35 118.66 . . . no C35 C34 H35 118.57 . . . no C37 C38 H37 109.42 . . . no C37 C38 H38 109.54 . . . no H36 C38 H38 109.31 . . . no H37 C38 H38 109.54 . . . no H36 C38 H37 109.55 . . . no C37 C38 H36 109.47 . . . no H40 C39 H41 109.41 . . . no H39 C39 H41 109.37 . . . no C37 C39 H39 109.57 . . . no C37 C39 H40 109.48 . . . no C37 C39 H41 109.58 . . . no H39 C39 H40 109.42 . . . no H42 C40 H43 109.48 . . . no H42 C40 H44 109.42 . . . no C37 C40 H44 109.52 . . . no C37 C40 H43 109.51 . . . no C37 C40 H42 109.47 . . . no H43 C40 H44 109.43 . . . no H45 C42 H46 108.87 . . . no O41 C42 H46 110.72 . . . no O41 C42 H45 110.64 . . . no C43 C42 H45 110.73 . . . no C43 C42 H46 110.64 . . . no O44 C43 H47 110.43 . . . no C42 C43 H47 110.32 . . . no C42 C43 H48 110.40 . . . no O44 C43 H48 110.23 . . . no H47 C43 H48 108.55 . . . no C46 C45 H49 108.55 . . . no C46 C45 H50 108.49 . . . no O44 C45 H49 108.43 . . . no O44 C45 H50 108.37 . . . no H49 C45 H50 107.55 . . . no H51 C46 H52 108.28 . . . no O47 C46 H52 109.69 . . . no C45 C46 H52 109.59 . . . no O47 C46 H51 109.64 . . . no C45 C46 H51 109.64 . . . no O47 C48 H53 109.55 . . . no O47 C48 H54 109.66 . . . no C49 C48 H53 109.64 . . . no C49 C48 H54 109.58 . . . no H53 C48 H54 108.11 . . . no C48 C49 H56 108.03 . . . no H55 C49 H56 107.41 . . . no C48 C49 H55 108.04 . . . no O50 C49 H55 108.10 . . . no O50 C49 H56 108.23 . . . no O50 C51 H58 110.15 . . . no C52 C51 H57 110.11 . . . no O50 C51 H57 110.02 . . . no H57 C51 H58 108.47 . . . no C52 C51 H58 109.97 . . . no O53 C52 H60 110.70 . . . no O53 C52 H59 110.61 . . . no C51 C52 H60 110.68 . . . no H59 C52 H60 108.77 . . . no C51 C52 H59 110.49 . . . no C63 C62 H62 106.93 . . . no H61 C62 H62 106.75 . . . no O61 C62 H61 106.90 . . . no O61 C62 H62 106.79 . . . no C63 C62 H61 107.00 . . . no C67 C66 H64 110.17 . . . no H63 C66 H64 108.71 . . . no O65 C66 H64 110.25 . . . no C67 C66 H63 110.16 . . . no O65 C66 H63 110.24 . . . no C66 C67 H65 109.30 . . . no C66 C67 H66 109.51 . . . no H66 C67 H67 109.55 . . . no C66 C67 H67 109.35 . . . no H65 C67 H66 109.71 . . . no H65 C67 H67 109.41 . . . no C73 C72 H69 109.73 . . . no H68 C72 H69 108.28 . . . no O71 C72 H69 109.81 . . . no C73 C72 H68 109.77 . . . no O71 C72 H68 109.75 . . . no O75 C76 H70 110.21 . . . no C77 C76 H70 110.32 . . . no C77 C76 H71 110.29 . . . no O75 C76 H71 110.31 . . . no H70 C76 H71 108.41 . . . no C76 C77 H73 109.49 . . . no C76 C77 H74 109.47 . . . no C76 C77 H72 109.41 . . . no H72 C77 H74 109.58 . . . no H73 C77 H74 109.48 . . . no H72 C77 H73 109.40 . . . no S11 C101 C102 117.2(3) . . . yes S11 C101 C106 122.3(3) . . . yes C102 C101 C106 120.5(4) . . . no C101 C102 C103 122.0(4) . . . no C102 C103 C107 120.5(4) . . . no C102 C103 C104 117.1(4) . . . no C104 C103 C107 122.4(4) . . . no C103 C104 C105 122.6(4) . . . no S12 C105 C104 115.2(3) . . . yes C104 C105 C106 119.7(4) . . . no S12 C105 C106 124.8(3) . . . yes O161 C106 C105 123.1(4) . . . yes C101 C106 C105 117.9(4) . . . no O161 C106 C101 119.0(4) . . . yes C103 C107 C110 110.7(5) . . . no C108 C107 C109 109.4(6) . . . no C108 C107 C110 110.0(6) . . . no C103 C107 C109 111.1(5) . . . no C103 C107 C108 107.5(4) . . . no C109 C107 C110 108.2(5) . . . no C112 C111 C116 120.7(4) . . . no S12 C111 C112 115.9(3) . . . yes S12 C111 C116 122.8(3) . . . yes C111 C112 C113 121.8(4) . . . no C112 C113 C114 117.1(4) . . . no C112 C113 C117 120.9(4) . . . no C114 C113 C117 122.0(4) . . . no C113 C114 C115 120.9(4) . . . no C114 C115 C116 121.3(4) . . . no S13 C115 C114 116.0(3) . . . yes S13 C115 C116 122.3(3) . . . yes O153 C116 C115 120.1(4) . . . yes C111 C116 C115 118.2(4) . . . no O153 C116 C111 121.3(4) . . . yes C118 C117 C119 107.2(5) . . . no C118 C117 C120 110.7(4) . . . no C119 C117 C120 107.9(4) . . . no C113 C117 C120 109.4(4) . . . no C113 C117 C118 108.1(4) . . . no C113 C117 C119 113.7(4) . . . no S13 C121 C122 116.8(4) . . . yes S13 C121 C126 123.4(3) . . . yes C122 C121 C126 119.4(4) . . . no C121 C122 C123 121.9(4) . . . no C124 C123 C127 121.6(4) . . . no C122 C123 C127 120.6(4) . . . no C122 C123 C124 117.8(4) . . . no C123 C124 C125 121.7(4) . . . no S14 C125 C126 122.3(3) . . . yes S14 C125 C124 117.4(3) . . . yes C124 C125 C126 119.7(4) . . . no O171 C126 C125 120.7(4) . . . yes C121 C126 C125 119.4(4) . . . no O171 C126 C121 119.8(4) . . . yes C123 C127 C130 112.3(5) . . . no C123 C127 C128 106.0(4) . . . no C123 C127 C129 110.5(5) . . . no C129 C127 C130 110.8(5) . . . no C128 C127 C129 106.6(5) . . . no C128 C127 C130 110.3(6) . . . no S14 C131 C136 121.8(3) . . . yes S14 C131 C132 117.8(3) . . . yes C132 C131 C136 120.0(4) . . . no C131 C132 C133 122.6(4) . . . no C132 C133 C134 117.0(4) . . . no C134 C133 C137 118.1(4) . . . no C132 C133 C137 124.7(4) . . . no C133 C134 C135 121.2(4) . . . no S11 C135 C134 117.2(3) . . . yes S11 C135 C136 122.0(3) . . . yes C134 C135 C136 120.7(4) . . . no O141 C136 C131 119.3(4) . . . yes C131 C136 C135 118.3(4) . . . no O141 C136 C135 122.2(4) . . . yes C139 C137 C140 110.1(4) . . . no C138 C137 C140 108.1(5) . . . no C133 C137 C138 110.4(4) . . . no C138 C137 C139 109.3(5) . . . no C133 C137 C140 110.1(4) . . . no C133 C137 C139 108.8(4) . . . no O141 C142 C143 106.1(4) . . . yes O144 C143 C142 108.7(4) . . . yes O144 C145 C146 115.8(5) . . . yes O147 C146 C145 111.4(4) . . . yes O147 C148 C149 110.3(4) . . . yes O150 C149 C148 116.7(5) . . . yes O150 C151 C152 108.0(5) . . . yes O153 C152 C151 105.1(4) . . . yes O161 C162 C163 115.3(5) . . . yes O164 C163 O165 119.6(6) . . . yes O164 C163 C162 126.5(6) . . . yes O165 C163 C162 113.9(6) . . . yes O165 C166 C167 109.5(6) . . . yes O171 C172 C173 108.6(4) . . . yes O175 C173 C172 108.1(4) . . . yes O174 C173 C172 127.3(5) . . . yes O174 C173 O175 124.6(5) . . . yes O175 C176 C177 106.8(4) . . . yes C101 C102 H101 119.04 . . . no C103 C102 H101 118.93 . . . no C103 C104 H102 118.77 . . . no C105 C104 H102 118.67 . . . no C107 C108 H104 109.41 . . . no C107 C108 H105 109.35 . . . no C107 C108 H103 109.52 . . . no H103 C108 H104 109.68 . . . no H103 C108 H105 109.59 . . . no H104 C108 H105 109.27 . . . no H106 C109 H107 109.62 . . . no H106 C109 H108 109.41 . . . no H107 C109 H108 109.51 . . . no C107 C109 H106 109.45 . . . no C107 C109 H107 109.42 . . . no C107 C109 H108 109.42 . . . no C107 C110 H111 109.57 . . . no H109 C110 H110 109.37 . . . no H109 C110 H111 109.34 . . . no H110 C110 H111 109.35 . . . no C107 C110 H109 109.67 . . . no C107 C110 H110 109.53 . . . no C111 C112 H112 119.04 . . . no C113 C112 H112 119.20 . . . no C115 C114 H113 119.58 . . . no C113 C114 H113 119.50 . . . no C117 C118 H115 109.48 . . . no H114 C118 H116 109.36 . . . no C117 C118 H116 109.51 . . . no H114 C118 H115 109.52 . . . no C117 C118 H114 109.47 . . . no H115 C118 H116 109.47 . . . no C117 C119 H118 109.47 . . . no C117 C119 H119 109.55 . . . no H117 C119 H119 109.42 . . . no H118 C119 H119 109.39 . . . no H117 C119 H118 109.50 . . . no C117 C119 H117 109.50 . . . no H121 C120 H122 109.38 . . . no H120 C120 H122 109.56 . . . no C117 C120 H120 109.45 . . . no C117 C120 H121 109.38 . . . no C117 C120 H122 109.44 . . . no H120 C120 H121 109.62 . . . no C121 C122 H123 119.07 . . . no C123 C122 H123 119.00 . . . no C125 C124 H124 119.17 . . . no C123 C124 H124 119.15 . . . no H125 C128 H126 109.26 . . . no H125 C128 H127 109.48 . . . no H126 C128 H127 109.68 . . . no C127 C128 H127 109.54 . . . no C127 C128 H125 109.44 . . . no C127 C128 H126 109.42 . . . no C127 C129 H128 109.51 . . . no H129 C129 H130 109.47 . . . no C127 C129 H129 109.42 . . . no C127 C129 H130 109.44 . . . no H128 C129 H129 109.46 . . . no H128 C129 H130 109.53 . . . no C127 C130 H132 109.62 . . . no C127 C130 H133 109.42 . . . no C127 C130 H131 109.37 . . . no H132 C130 H133 109.41 . . . no H131 C130 H132 109.55 . . . no H131 C130 H133 109.46 . . . no C131 C132 H134 118.67 . . . no C133 C132 H134 118.69 . . . no C133 C134 H135 119.46 . . . no C135 C134 H135 119.33 . . . no H137 C138 H138 109.33 . . . no H136 C138 H138 109.59 . . . no C137 C138 H137 109.48 . . . no C137 C138 H138 109.46 . . . no C137 C138 H136 109.46 . . . no H136 C138 H137 109.50 . . . no C137 C139 H140 109.52 . . . no C137 C139 H141 109.53 . . . no C137 C139 H139 109.50 . . . no H140 C139 H141 109.33 . . . no H139 C139 H140 109.44 . . . no H139 C139 H141 109.51 . . . no C137 C140 H142 109.41 . . . no H142 C140 H143 109.52 . . . no C137 C140 H143 109.45 . . . no C137 C140 H144 109.45 . . . no H143 C140 H144 109.42 . . . no H142 C140 H144 109.59 . . . no C143 C142 H145 110.46 . . . no O141 C142 H146 110.46 . . . no O141 C142 H145 110.52 . . . no C143 C142 H146 110.56 . . . no H145 C142 H146 108.71 . . . no O144 C143 H147 109.84 . . . no C142 C143 H148 109.89 . . . no H147 C143 H148 108.49 . . . no O144 C143 H148 109.97 . . . no C142 C143 H147 109.91 . . . no C146 C145 H149 108.25 . . . no O144 C145 H149 108.38 . . . no O144 C145 H150 108.26 . . . no H149 C145 H150 107.54 . . . no C146 C145 H150 108.38 . . . no C145 C146 H152 109.37 . . . no H151 C146 H152 107.91 . . . no O147 C146 H151 109.31 . . . no C145 C146 H151 109.39 . . . no O147 C146 H152 109.39 . . . no C149 C148 H154 109.66 . . . no H153 C148 H154 108.10 . . . no C149 C148 H153 109.72 . . . no O147 C148 H154 109.48 . . . no O147 C148 H153 109.56 . . . no O150 C149 H156 108.07 . . . no C148 C149 H155 108.17 . . . no O150 C149 H155 108.06 . . . no H155 C149 H156 107.29 . . . no C148 C149 H156 108.19 . . . no O150 C151 H158 110.06 . . . no O150 C151 H157 110.13 . . . no C152 C151 H158 110.11 . . . no H157 C151 H158 108.41 . . . no C152 C151 H157 110.16 . . . no C151 C152 H160 110.83 . . . no H159 C152 H160 108.83 . . . no O153 C152 H159 110.57 . . . no O153 C152 H160 110.75 . . . no C151 C152 H159 110.69 . . . no O161 C162 H162 108.48 . . . no C163 C162 H161 108.37 . . . no O161 C162 H161 108.54 . . . no H161 C162 H162 107.45 . . . no C163 C162 H162 108.44 . . . no O165 C166 H164 109.82 . . . no O165 C166 H163 109.75 . . . no C167 C166 H164 109.87 . . . no H163 C166 H164 108.25 . . . no C167 C166 H163 109.60 . . . no H165 C167 H167 109.39 . . . no H166 C167 H167 109.60 . . . no C166 C167 H165 109.45 . . . no C166 C167 H166 109.46 . . . no C166 C167 H167 109.57 . . . no H165 C167 H166 109.36 . . . no C173 C172 H168 109.89 . . . no C173 C172 H169 110.02 . . . no H168 C172 H169 108.34 . . . no O171 C172 H169 110.00 . . . no O171 C172 H168 110.03 . . . no O175 C176 H171 110.25 . . . no O175 C176 H170 110.33 . . . no H170 C176 H171 108.70 . . . no C177 C176 H170 110.29 . . . no C177 C176 H171 110.48 . . . no C176 C177 H173 109.52 . . . no H172 C177 H174 109.48 . . . no C176 C177 H174 109.35 . . . no H172 C177 H173 109.65 . . . no C176 C177 H172 109.56 . . . no H173 C177 H174 109.26 . . . no C7 C408 H403 109.51 . . . no C7 C408 H404 109.58 . . . no H403 C408 H404 109.46 . . . no H403 C408 H405 109.49 . . . no C7 C408 H405 109.48 . . . no H404 C408 H405 109.31 . . . no C7 C409 H406 109.55 . . . no C7 C409 H407 109.47 . . . no C7 C409 H408 109.40 . . . no H406 C409 H407 109.44 . . . no H406 C409 H408 109.56 . . . no H407 C409 H408 109.41 . . . no C7 C410 H409 109.34 . . . no C7 C410 H410 109.59 . . . no C7 C410 H411 109.55 . . . no H409 C410 H410 109.46 . . . no H409 C410 H411 109.51 . . . no H410 C410 H411 109.38 . . . no C27 C428 H425 109.51 . . . no C27 C428 H426 109.44 . . . no H425 C428 H426 109.30 . . . no H425 C428 H427 109.71 . . . no H426 C428 H427 109.41 . . . no C27 C428 H427 109.46 . . . no C27 C429 H428 109.57 . . . no C27 C429 H429 109.43 . . . no H428 C429 H429 109.39 . . . no H428 C429 H430 109.62 . . . no C27 C429 H430 109.50 . . . no H429 C429 H430 109.32 . . . no C27 C430 H432 109.31 . . . no C27 C430 H433 109.53 . . . no C27 C430 H431 109.33 . . . no H431 C430 H433 109.56 . . . no H432 C430 H433 109.45 . . . no H431 C430 H432 109.65 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C35 S1 C1 C2 -137.2(3) . . . . no C35 S1 C1 C6 48.4(4) . . . . no C1 S1 C35 C34 -129.0(4) . . . . no C1 S1 C35 C36 58.4(4) . . . . no C11 S2 C5 C4 136.7(3) . . . . no C11 S2 C5 C6 -48.6(4) . . . . no C5 S2 C11 C12 128.1(4) . . . . no C5 S2 C11 C16 -57.0(4) . . . . no C21 S3 C15 C14 -130.0(4) . . . . no C21 S3 C15 C16 57.7(4) . . . . no C15 S3 C21 C22 -144.6(3) . . . . no C15 S3 C21 C26 46.1(4) . . . . no C31 S4 C25 C24 143.3(3) . . . . no C31 S4 C25 C26 -44.8(4) . . . . no C25 S4 C31 C32 130.7(3) . . . . no C25 S4 C31 C36 -57.5(4) . . . . no C135 S11 C101 C106 46.7(4) . . . . no C101 S11 C135 C134 -127.7(4) . . . . no C135 S11 C101 C102 -137.4(3) . . . . no C101 S11 C135 C136 57.2(4) . . . . no C105 S12 C111 C116 -60.0(4) . . . . no C105 S12 C111 C112 129.3(4) . . . . no C111 S12 C105 C104 137.7(3) . . . . no C111 S12 C105 C106 -48.5(4) . . . . no C121 S13 C115 C114 -130.4(4) . . . . no C121 S13 C115 C116 56.9(4) . . . . no C115 S13 C121 C122 -141.5(3) . . . . no C115 S13 C121 C126 45.1(4) . . . . no C131 S14 C125 C124 141.0(3) . . . . no C131 S14 C125 C126 -47.5(4) . . . . no C125 S14 C131 C132 129.5(4) . . . . no C125 S14 C131 C136 -58.3(4) . . . . no C42 O41 C36 C31 -100.6(5) . . . . no C42 O41 C36 C35 84.5(5) . . . . no C36 O41 C42 C43 177.5(4) . . . . no C45 O44 C43 C42 148.0(4) . . . . no C43 O44 C45 C46 79.1(6) . . . . no C48 O47 C46 C45 -173.1(4) . . . . no C46 O47 C48 C49 174.8(4) . . . . no C51 O50 C49 C48 -76.3(6) . . . . no C49 O50 C51 C52 -150.7(4) . . . . no C52 O53 C16 C15 99.5(4) . . . . no C16 O53 C52 C51 -175.6(4) . . . . no C52 O53 C16 C11 -84.6(5) . . . . no C62 O61 C6 C1 70.1(8) . . . . no C62 O61 C6 C5 -115.3(7) . . . . no C6 O61 C62 C63 52.8(12) . . . . no C66 O65 C63 O64 -7.3(12) . . . . no C66 O65 C63 C62 -178.2(9) . . . . no C63 O65 C66 C67 -116.1(10) . . . . no C72 O71 C26 C25 -92.0(5) . . . . no C26 O71 C72 C73 179.7(4) . . . . no C72 O71 C26 C21 91.2(5) . . . . no C76 O75 C73 C72 -177.0(5) . . . . no C73 O75 C76 C77 -173.4(5) . . . . no C76 O75 C73 O74 2.2(8) . . . . no C136 O141 C142 H146 -63.20 . . . . no C136 O141 C142 H145 57.14 . . . . no C145 O144 C143 H148 -88.09 . . . . no C143 O144 C145 H149 -48.71 . . . . no C145 O144 C143 H147 31.24 . . . . no C143 O144 C145 H150 -165.07 . . . . no C146 O147 C148 H153 51.19 . . . . no C148 O147 C146 H152 -54.48 . . . . no C146 O147 C148 H154 -67.20 . . . . no C148 O147 C146 H151 63.47 . . . . no C151 O150 C149 H155 159.77 . . . . no C149 O150 C151 H158 -28.05 . . . . no C151 O150 C149 H156 43.98 . . . . no C149 O150 C151 H157 91.41 . . . . no C116 O153 C152 H159 61.31 . . . . no C116 O153 C152 H160 -59.42 . . . . no C106 O161 C162 H161 168.26 . . . . no C106 O161 C162 H162 51.80 . . . . no C163 O165 C166 H164 5.39 . . . . no C163 O165 C166 H163 -113.50 . . . . no C126 O171 C172 H168 58.90 . . . . no C126 O171 C172 H169 -60.39 . . . . no C173 O175 C176 H171 -79.17 . . . . no C173 O175 C176 H170 40.90 . . . . no S1 C1 C6 C5 178.0(3) . . . . no C6 C1 C2 C3 -0.2(7) . . . . no S1 C1 C6 O61 -7.4(6) . . . . no C2 C1 C6 O61 178.4(4) . . . . no C2 C1 C6 C5 3.9(6) . . . . no S1 C1 C2 C3 -174.9(4) . . . . no C1 C2 C3 C4 -3.5(7) . . . . no C1 C2 C3 C7 176.4(4) . . . . no C2 C3 C7 C8 -110.7(8) . . . . no C4 C3 C7 C8 69.2(8) . . . . no C7 C3 C4 C5 -176.3(4) . . . . no C2 C3 C7 C10 127.7(7) . . . . no C4 C3 C7 C10 -52.4(7) . . . . no C2 C3 C7 C9 12.4(7) . . . . no C2 C3 C4 C5 3.6(6) . . . . no C4 C3 C7 C9 -167.7(6) . . . . no C3 C4 C5 S2 174.8(3) . . . . no C3 C4 C5 C6 -0.1(7) . . . . no C4 C5 C6 O61 -178.5(4) . . . . no S2 C5 C6 C1 -178.2(3) . . . . no S2 C5 C6 O61 7.1(6) . . . . no C4 C5 C6 C1 -3.7(6) . . . . no C12 C11 C16 O53 -171.1(4) . . . . no S2 C11 C16 C15 -169.9(3) . . . . no C16 C11 C12 C13 -1.2(7) . . . . no S2 C11 C16 O53 14.1(6) . . . . no S2 C11 C12 C13 173.9(4) . . . . no C12 C11 C16 C15 4.9(7) . . . . no C11 C12 C13 C17 179.1(4) . . . . no C11 C12 C13 C14 -2.8(7) . . . . no C12 C13 C17 C20 -177.2(5) . . . . no C17 C13 C14 C15 -178.8(4) . . . . no C12 C13 C17 C18 61.3(6) . . . . no C12 C13 C17 C19 -59.1(6) . . . . no C12 C13 C14 C15 3.3(7) . . . . no C14 C13 C17 C18 -116.6(5) . . . . no C14 C13 C17 C19 122.9(5) . . . . no C14 C13 C17 C20 4.8(7) . . . . no C13 C14 C15 S3 -172.1(4) . . . . no C13 C14 C15 C16 0.3(7) . . . . no C14 C15 C16 C11 -4.5(6) . . . . no C14 C15 C16 O53 171.6(4) . . . . no S3 C15 C16 O53 -16.3(6) . . . . no S3 C15 C16 C11 167.6(3) . . . . no C26 C21 C22 C23 -2.3(7) . . . . no C22 C21 C26 C25 4.6(6) . . . . no S3 C21 C26 C25 173.6(3) . . . . no C22 C21 C26 O71 -178.5(4) . . . . no S3 C21 C22 C23 -171.8(3) . . . . no S3 C21 C26 O71 -9.5(6) . . . . no C21 C22 C23 C24 -0.7(6) . . . . no C21 C22 C23 C27 176.7(4) . . . . no C22 C23 C24 C25 1.3(6) . . . . no C24 C23 C27 C28 75.9(6) . . . . no C24 C23 C27 C29 -168.5(5) . . . . no C24 C23 C27 C30 -46.8(8) . . . . no C27 C23 C24 C25 -176.2(4) . . . . no C22 C23 C27 C28 -101.4(6) . . . . no C22 C23 C27 C29 14.3(7) . . . . no C22 C23 C27 C30 135.9(8) . . . . no C23 C24 C25 C26 1.1(6) . . . . no C23 C24 C25 S4 173.1(3) . . . . no C24 C25 C26 O71 179.0(4) . . . . no C24 C25 C26 C21 -4.0(6) . . . . no S4 C25 C26 O71 7.7(6) . . . . no S4 C25 C26 C21 -175.4(3) . . . . no C32 C31 C36 O41 -171.8(4) . . . . no S4 C31 C32 C33 170.9(4) . . . . no C36 C31 C32 C33 -1.1(7) . . . . no S4 C31 C36 O41 16.8(6) . . . . no S4 C31 C36 C35 -168.1(3) . . . . no C32 C31 C36 C35 3.4(7) . . . . no C31 C32 C33 C34 -1.1(7) . . . . no C31 C32 C33 C37 176.0(4) . . . . no C32 C33 C37 C39 116.1(5) . . . . no C32 C33 C37 C38 -123.9(5) . . . . no C32 C33 C34 C35 1.0(7) . . . . no C37 C33 C34 C35 -176.1(5) . . . . no C32 C33 C37 C40 -2.8(7) . . . . no C34 C33 C37 C38 53.1(6) . . . . no C34 C33 C37 C39 -66.9(6) . . . . no C34 C33 C37 C40 174.2(5) . . . . no C33 C34 C35 S1 -171.5(4) . . . . no C33 C34 C35 C36 1.3(7) . . . . no S1 C35 C36 C31 168.9(3) . . . . no C34 C35 C36 O41 171.5(4) . . . . no S1 C35 C36 O41 -16.1(6) . . . . no C34 C35 C36 C31 -3.5(7) . . . . no O41 C42 C43 O44 170.5(4) . . . . no O44 C45 C46 O47 -73.4(6) . . . . no O47 C48 C49 O50 72.5(6) . . . . no O50 C51 C52 O53 -173.2(4) . . . . no O61 C62 C63 O65 166.8(7) . . . . no O61 C62 C63 O64 -3.2(14) . . . . no O71 C72 C73 O75 -178.4(4) . . . . no O71 C72 C73 O74 2.6(8) . . . . no S11 C101 C102 H101 5.78 . . . . no C106 C101 C102 H101 -178.23 . . . . no H101 C102 C103 C104 174.76 . . . . no H101 C102 C103 C107 -3.82 . . . . no C102 C103 C104 H102 -175.66 . . . . no C107 C103 C104 H102 2.89 . . . . no H102 C104 C105 S12 -5.64 . . . . no H102 C104 C105 C106 -179.80 . . . . no C103 C107 C108 H103 -64.12 . . . . no C103 C107 C108 H104 175.63 . . . . no C103 C107 C108 H105 55.98 . . . . no C109 C107 C108 H103 56.62 . . . . no C109 C107 C108 H104 -63.63 . . . . no C109 C107 C108 H105 176.72 . . . . no C110 C107 C108 H103 175.28 . . . . no C110 C107 C108 H104 55.03 . . . . no C110 C107 C108 H105 -64.62 . . . . no C103 C107 C109 H106 -60.79 . . . . no C103 C107 C109 H107 179.07 . . . . no C103 C107 C109 H108 59.09 . . . . no C108 C107 C109 H106 -179.33 . . . . no C108 C107 C109 H107 60.54 . . . . no C108 C107 C109 H108 -59.45 . . . . no C110 C107 C109 H106 60.91 . . . . no C110 C107 C109 H107 -59.22 . . . . no C110 C107 C109 H108 -179.21 . . . . no C103 C107 C110 H109 -73.71 . . . . no C103 C107 C110 H110 166.25 . . . . no C103 C107 C110 H111 46.31 . . . . no C108 C107 C110 H109 44.94 . . . . no C108 C107 C110 H110 -75.09 . . . . no C108 C107 C110 H111 164.96 . . . . no C109 C107 C110 H109 164.35 . . . . no C109 C107 C110 H110 44.32 . . . . no C109 C107 C110 H111 -75.62 . . . . no S12 C111 C112 H112 -7.09 . . . . no C116 C111 C112 H112 -178.00 . . . . no H112 C112 C113 C114 176.83 . . . . no H112 C112 C113 C117 -5.94 . . . . no C112 C113 C114 H113 -178.60 . . . . no C117 C113 C114 H113 4.20 . . . . no H113 C114 C115 S13 8.76 . . . . no H113 C114 C115 C116 -178.42 . . . . no C113 C117 C118 H114 -57.87 . . . . no C113 C117 C118 H115 -177.94 . . . . no C113 C117 C118 H116 62.03 . . . . no C119 C117 C118 H114 179.25 . . . . no C119 C117 C118 H115 59.18 . . . . no C119 C117 C118 H116 -60.86 . . . . no C120 C117 C118 H114 61.84 . . . . no C120 C117 C118 H115 -58.23 . . . . no C120 C117 C118 H116 -178.27 . . . . no C113 C117 C119 H117 -63.93 . . . . no C113 C117 C119 H118 176.01 . . . . no C113 C117 C119 H119 56.06 . . . . no C118 C117 C119 H117 55.40 . . . . no C118 C117 C119 H118 -64.65 . . . . no C118 C117 C119 H119 175.40 . . . . no C120 C117 C119 H117 174.62 . . . . no C120 C117 C119 H118 54.56 . . . . no C120 C117 C119 H119 -65.39 . . . . no C113 C117 C120 H120 -63.66 . . . . no C113 C117 C120 H121 176.22 . . . . no C113 C117 C120 H122 56.41 . . . . no C118 C117 C120 H120 177.43 . . . . no C118 C117 C120 H121 57.31 . . . . no C118 C117 C120 H122 -62.50 . . . . no C119 C117 C120 H120 60.43 . . . . no C119 C117 C120 H121 -59.69 . . . . no C119 C117 C120 H122 -179.50 . . . . no S13 C121 C122 H123 5.26 . . . . no C126 C121 C122 H123 178.95 . . . . no H123 C122 C123 C124 178.41 . . . . no H123 C122 C123 C127 -3.92 . . . . no C122 C123 C124 H124 -177.38 . . . . no C127 C123 C124 H124 4.97 . . . . no H124 C124 C125 S14 -9.22 . . . . no H124 C124 C125 C126 179.01 . . . . no C123 C127 C128 H125 63.39 . . . . no C123 C127 C128 H126 -56.30 . . . . no C123 C127 C128 H127 -176.57 . . . . no C129 C127 C128 H125 -54.36 . . . . no C129 C127 C128 H126 -174.05 . . . . no C129 C127 C128 H127 65.68 . . . . no C130 C127 C128 H125 -174.72 . . . . no C130 C127 C128 H126 65.59 . . . . no C130 C127 C128 H127 -54.68 . . . . no C123 C127 C129 H128 -55.89 . . . . no C123 C127 C129 H129 -175.86 . . . . no C123 C127 C129 H130 64.20 . . . . no C128 C127 C129 H128 58.91 . . . . no C128 C127 C129 H129 -61.07 . . . . no C128 C127 C129 H130 178.99 . . . . no C130 C127 C129 H128 178.99 . . . . no C130 C127 C129 H129 59.02 . . . . no C130 C127 C129 H130 -60.93 . . . . no C123 C127 C130 H131 178.06 . . . . no C123 C127 C130 H132 57.94 . . . . no C123 C127 C130 H133 -62.05 . . . . no C128 C127 C130 H131 59.96 . . . . no C128 C127 C130 H132 -60.16 . . . . no C128 C127 C130 H133 179.86 . . . . no C129 C127 C130 H131 -57.88 . . . . no C129 C127 C130 H132 -178.00 . . . . no C129 C127 C130 H133 62.01 . . . . no S14 C131 C132 H134 -8.88 . . . . no C136 C131 C132 H134 178.71 . . . . no H134 C132 C133 C134 179.04 . . . . no H134 C132 C133 C137 -4.99 . . . . no C132 C133 C134 H135 -179.67 . . . . no C137 C133 C134 H135 4.09 . . . . no H135 C134 C135 S11 7.21 . . . . no H135 C134 C135 C136 -177.63 . . . . no C133 C137 C138 H136 -58.91 . . . . no C133 C137 C138 H137 -178.94 . . . . no C133 C137 C138 H138 61.23 . . . . no C139 C137 C138 H136 60.75 . . . . no C139 C137 C138 H137 -59.28 . . . . no C139 C137 C138 H138 -179.11 . . . . no C140 C137 C138 H136 -179.43 . . . . no C140 C137 C138 H137 60.54 . . . . no C140 C137 C138 H138 -59.30 . . . . no C133 C137 C139 H139 -62.63 . . . . no C133 C137 C139 H140 177.37 . . . . no C133 C137 C139 H141 57.47 . . . . no C138 C137 C139 H139 176.70 . . . . no C138 C137 C139 H140 56.69 . . . . no C138 C137 C139 H141 -63.20 . . . . no C140 C137 C139 H139 58.12 . . . . no C140 C137 C139 H140 -61.88 . . . . no C140 C137 C139 H141 178.22 . . . . no C133 C137 C140 H142 -67.50 . . . . no C133 C137 C140 H143 172.49 . . . . no C133 C137 C140 H144 52.58 . . . . no C138 C137 C140 H142 53.21 . . . . no C138 C137 C140 H143 -66.79 . . . . no C138 C137 C140 H144 173.30 . . . . no C139 C137 C140 H142 172.56 . . . . no C139 C137 C140 H143 52.56 . . . . no C139 C137 C140 H144 -67.36 . . . . no O141 C142 C143 H147 -64.57 . . . . no O141 C142 C143 H148 54.75 . . . . no H145 C142 C143 O144 -65.01 . . . . no H145 C142 C143 H147 55.25 . . . . no H145 C142 C143 H148 174.57 . . . . no H146 C142 C143 O144 55.35 . . . . no H146 C142 C143 H147 175.62 . . . . no H146 C142 C143 H148 -65.06 . . . . no O144 C145 C146 H151 47.92 . . . . no O144 C145 C146 H152 165.91 . . . . no H149 C145 C146 O147 48.79 . . . . no H149 C145 C146 H151 169.76 . . . . no H149 C145 C146 H152 -72.25 . . . . no H150 C145 C146 O147 165.15 . . . . no H150 C145 C146 H151 -73.88 . . . . no H150 C145 C146 H152 44.11 . . . . no O147 C148 C149 H155 -164.25 . . . . no O147 C148 C149 H156 -48.33 . . . . no H153 C148 C149 O150 -165.50 . . . . no H153 C148 C149 H155 -43.48 . . . . no H153 C148 C149 H156 72.44 . . . . no H154 C148 C149 O150 -46.92 . . . . no H154 C148 C149 H155 75.11 . . . . no H154 C148 C149 H156 -168.97 . . . . no O150 C151 C152 H159 -49.45 . . . . no O150 C151 C152 H160 71.42 . . . . no H157 C151 C152 O153 -48.57 . . . . no H157 C151 C152 H159 70.86 . . . . no H157 C151 C152 H160 -168.28 . . . . no H158 C151 C152 O153 70.94 . . . . no H158 C151 C152 H159 -169.63 . . . . no H158 C151 C152 H160 -48.77 . . . . no H161 C162 C163 O164 130.75 . . . . no H161 C162 C163 O165 -53.47 . . . . no H162 C162 C163 O164 -112.90 . . . . no H162 C162 C163 O165 62.88 . . . . no O165 C166 C167 H165 -28.19 . . . . no O165 C166 C167 H166 -148.04 . . . . no O165 C166 C167 H167 91.75 . . . . no H163 C166 C167 H165 -148.65 . . . . no H163 C166 C167 H166 91.51 . . . . no H163 C166 C167 H167 -28.70 . . . . no H164 C166 C167 H165 92.52 . . . . no H164 C166 C167 H166 -27.32 . . . . no H164 C166 C167 H167 -147.53 . . . . no H168 C172 C173 O174 122.28 . . . . no H168 C172 C173 O175 -58.77 . . . . no H169 C172 C173 O174 -118.51 . . . . no H169 C172 C173 O175 60.44 . . . . no O175 C176 C177 H172 -46.18 . . . . no O175 C176 C177 H173 -166.49 . . . . no O175 C176 C177 H174 73.81 . . . . no H170 C176 C177 H172 73.72 . . . . no H170 C176 C177 H173 -46.59 . . . . no H170 C176 C177 H174 -166.29 . . . . no H171 C176 C177 H172 -166.09 . . . . no H171 C176 C177 H173 73.61 . . . . no H171 C176 C177 H174 -46.10 . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 O41 3.128(3) . . no S1 O61 3.143(3) . . no S1 C42 3.466(5) . . no S1 C62 3.370(10) . . no S2 C52 3.451(5) . . no S2 O53 3.112(3) . . no S2 O61 3.053(3) . . no S2 O64 3.361(7) . . no S3 C148 3.577(6) . 1_545 no S3 O71 3.077(3) . . no S3 O53 3.050(3) . . no S3 C72 3.513(5) . . no S3 C52 3.609(4) . . no S4 C72 3.553(5) . . no S4 O41 3.057(3) . . no S4 C42 3.645(6) . . no S4 O71 3.085(3) . . no S11 O164 3.283(5) . . no S11 O161 3.028(3) . . no S11 C142 3.459(5) . . no S11 O141 3.109(3) . . no S12 C162 3.279(6) . . no S12 O153 3.125(3) . . no S12 C152 3.468(5) . . no S12 O161 3.183(3) . . no S13 C172 3.557(5) . . no S13 O153 3.060(3) . . no S13 C152 3.677(6) . . no S13 O171 3.079(3) . . no S14 O141 3.042(3) . . no S14 C172 3.517(5) . . no S14 C142 3.584(6) . . no S14 O171 3.078(3) . . no S1 H46 2.8737 . . no S1 H35 3.1820 . 3_565 no S1 H37 3.0460 . 3_565 no S1 H62 2.7020 . . no S2 H112 3.1591 . 4_564 no S2 H59 2.8600 . . no S3 H154 3.1366 . 1_545 no S3 H69 2.9660 . . no S3 H60 3.1636 . . no S4 H68 3.0240 . . no S11 H146 2.8689 . . no S12 H12 3.0992 . 4_565 no S12 H18 2.9718 . 4_565 no S12 H162 2.5314 . . no S12 H159 2.8747 . . no S13 H55 3.1527 . . no S13 H169 3.0368 . . no S14 H145 3.1215 . . no S14 H168 2.9763 . . no O41 C1 3.123(5) . . no O41 C25 3.030(5) . . no O41 S4 3.057(3) . . no O41 S1 3.128(3) . . no O41 C26 3.399(5) . . no O44 O47 3.047(5) . . no O47 C51 3.031(6) . . no O47 O44 3.047(5) . . no O47 O50 3.031(5) . . no O47 C43 3.061(6) . . no O50 O47 3.031(5) . . no O53 C5 3.096(5) . . no O53 C21 3.048(5) . . no O53 S2 3.112(3) . . no O53 S3 3.050(3) . . no O61 S2 3.053(3) . . no O61 S1 3.143(3) . . no O61 C35 3.050(5) . . no O61 C11 2.949(6) . . no O61 O64 2.819(8) . . no O64 O61 2.819(8) . . no O64 S2 3.361(7) . . no O64 C118 3.246(10) . 4_564 no O64 C5 3.210(8) . . no O64 C6 2.968(8) . . no O64 C112 3.121(9) . 4_564 no O71 S4 3.085(3) . . no O71 C36 3.376(5) . . no O71 C16 3.411(5) . . no O71 S3 3.077(3) . . no O71 C31 2.905(5) . . no O71 C15 2.925(5) . . no O71 O74 2.721(4) . . no O74 O71 2.721(4) . . no O141 S11 3.109(3) . . no O141 C125 3.061(5) . . no O141 C101 3.098(5) . . no O141 S14 3.042(3) . . no O44 H432 2.8251 . 2_555 no O44 H27 2.7553 . 2_555 no O144 O147 3.051(5) . . no O147 C143 3.011(6) . . no O47 H58 2.8681 . . no O147 O150 3.063(6) . . no O47 H57 2.7521 . . no O147 C151 3.092(6) . . no O147 O144 3.051(5) . . no O47 H48 2.8072 . . no O47 H47 2.8895 . . no O50 H125 2.7944 . . no O150 C428 3.42(2) . 1_565 no O150 O147 3.063(6) . . no O153 C126 3.380(5) . . no O153 S12 3.125(3) . . no O153 C105 3.151(5) . . no O153 S13 3.060(3) . . no O153 C121 3.013(5) . . no O161 C111 3.113(5) . . no O161 S12 3.183(3) . . no O161 C135 2.902(6) . . no O161 S11 3.028(3) . . no O161 C134 3.391(6) . . no O161 O164 2.818(6) . . no O64 H63 2.3342 . . no O164 C106 3.091(7) . . no O64 H112 2.7197 . 4_564 no O164 S11 3.283(5) . . no O164 O161 2.818(6) . . no O164 C101 3.299(6) . . no O64 H114 2.4388 . 4_564 no O171 C131 2.965(5) . . no O171 S13 3.079(3) . . no O171 S14 3.078(3) . . no O171 O174 2.708(5) . . no O171 C115 2.910(5) . . no O171 C116 3.383(5) . . no O74 H70 2.7617 . . no O74 H36 2.8055 . . no O174 O171 2.708(5) . . no O74 H71 2.5828 . . no O74 H19 2.7330 . . no O75 H44 2.8270 . 3_555 no O75 H117 2.9197 . 4_554 no O147 H148 2.7276 . . no O147 H157 2.8419 . . no O147 H158 2.9098 . . no O147 H147 2.8178 . . no O150 H30 2.7418 . 1_565 no O150 H425 2.4664 . 1_565 no O164 H164 2.2737 . . no O174 H141 2.6147 . . no O174 H170 2.4656 . . no O174 H120 2.7806 . . no C1 O41 3.123(5) . . no C5 O64 3.210(8) . . no C5 O53 3.096(5) . . no C6 O64 2.968(8) . . no C11 C167 3.554(9) . 4_564 no C11 O61 2.949(6) . . no C14 C73 3.591(7) . . no C15 C72 3.546(7) . . no C15 O71 2.925(5) . . no C16 O71 3.411(5) . . no C21 O53 3.048(5) . . no C25 O41 3.030(5) . . no C26 O41 3.399(5) . . no C31 O71 2.905(5) . . no C31 C72 3.573(7) . . no C34 C62 3.336(12) . . no C35 C62 3.338(11) . . no C35 C67 3.549(9) . 3_565 no C35 O61 3.050(5) . . no C36 O71 3.376(5) . . no C42 S1 3.466(5) . . no C42 S4 3.645(6) . . no C43 O47 3.061(6) . . no C51 O47 3.031(6) . . no C52 S3 3.609(4) . . no C52 S2 3.451(5) . . no C62 C34 3.336(12) . . no C62 S1 3.370(10) . . no C62 C35 3.338(11) . . no C67 C35 3.549(9) . 3_565 no C67 C77 3.574(13) . 1_565 no C72 S4 3.553(5) . . no C72 C31 3.573(7) . . no C72 S3 3.513(5) . . no C72 C15 3.546(7) . . no C73 C14 3.591(7) . . no C77 C67 3.574(13) . 1_545 no C101 O164 3.299(6) . . no C1 H40 2.9792 . 3_565 no C1 H62 3.0255 . . no C101 O141 3.098(5) . . no C2 H404 2.8861 . . no C2 H7 2.7972 . . no C2 H408 2.7354 . . no C2 H6 2.8454 . . no C4 H411 2.8480 . . no C4 H410 2.7129 . . no C4 H11 2.6672 . . no C4 H4 2.8115 . . no C5 H114 3.0966 . 4_564 no C105 O153 3.151(5) . . no C106 O164 3.091(7) . . no C8 H2 3.0281 . . no C9 H1 2.5010 . . no C10 H2 2.7303 . . no C10 H54 2.9799 . . no C11 H59 3.0508 . . no C11 H165 2.6893 . 4_564 no C111 C162 3.278(8) . . no C111 O161 3.113(5) . . no C112 C162 3.285(8) . . no C112 O64 3.121(9) . 4_565 no C12 H16 2.7444 . . no C12 H165 2.6706 . 4_564 no C12 H18 2.7505 . . no C13 H165 2.9516 . 4_564 no C14 H20 2.8161 . . no C14 H21 2.7025 . . no C115 O171 2.910(5) . . no C116 O171 3.383(5) . . no C16 H165 2.9860 . 4_564 no C118 O64 3.246(10) . 4_565 no C18 H12 2.8701 . . no C19 H12 2.8361 . . no C20 H113 2.9888 . 4_554 no C20 H13 2.4720 . . no C121 O153 3.013(5) . . no C21 H69 2.9816 . . no C22 H58 3.0203 . . no C22 H30 2.7341 . . no C22 H428 2.7419 . . no C22 H29 2.8987 . . no C22 H425 2.7662 . . no C24 H32 2.7666 . . no C24 H47 3.0360 . . no C24 H27 2.8733 . . no C24 H433 2.9273 . . no C24 H432 2.7122 . . no C125 O141 3.061(5) . . no C25 H68 2.9802 . . no C126 O153 3.380(5) . . no C28 H66 2.9223 . 4_555 no C29 H23 2.5210 . . no C30 H49 3.0768 . . no C30 H24 2.7887 . . no C131 C172 3.595(7) . . no C131 O171 2.965(5) . . no C32 H74 3.0567 . 3_555 no C32 H44 2.8734 . . no C32 H42 2.6814 . . no C33 H65 3.0751 . 3_565 no C34 H65 2.8185 . 3_565 no C34 H40 2.8058 . . no C34 H37 2.7088 . . no C134 O161 3.391(6) . . no C34 H62 2.5981 . . no C35 H65 2.8501 . 3_565 no C135 O161 2.902(6) . . no C35 H46 3.0918 . . no C35 H62 2.7210 . . no C38 H35 2.8012 . . no C39 H116 3.0988 . 2_545 no C39 H35 2.9255 . . no C40 H34 2.9875 . 3_555 no C40 H34 2.5010 . . no C142 S14 3.584(6) . . no C142 S11 3.459(5) . . no C143 O147 3.011(6) . . no C46 H407 2.9623 . . no C148 S3 3.577(6) . 1_565 no C48 H9 3.0121 . . no C151 O147 3.092(6) . . no C152 S13 3.677(6) . . no C152 S12 3.468(5) . . no C52 H125 3.0083 . . no C162 S12 3.279(6) . . no C162 C112 3.285(8) . . no C162 C111 3.278(8) . . no C63 H65 3.0434 . . no C66 H427 2.9403 . 4_554 no C66 H25 3.0587 . 4_554 no C167 C11 3.554(9) . 4_565 no C67 H427 2.9860 . 4_554 no C167 C177 3.549(10) . 1_565 no C67 H25 2.7829 . 4_554 no C172 S13 3.557(5) . . no C172 C131 3.595(7) . . no C172 S14 3.517(5) . . no C76 H53 3.0072 . 4_554 no C177 C167 3.549(10) . 1_545 no C77 H67 2.8916 . 1_545 no C102 H109 2.8087 . . no C102 H111 2.9020 . . no C102 H105 2.8961 . . no C104 H108 2.6771 . . no C104 H106 2.9114 . . no C105 H16 2.8966 . 4_565 no C105 H162 2.8204 . . no C109 H428 3.0705 . 1_565 no C109 H102 2.4986 . . no C110 H101 2.6210 . . no C111 H63 3.0074 . 4_565 no C111 H162 2.7342 . . no C111 H159 3.0892 . . no C112 H63 3.0634 . 4_565 no C112 H114 2.8182 . . no C112 H162 2.7016 . . no C112 H122 2.6729 . . no C114 H119 2.7590 . . no C114 H117 2.8143 . . no C118 H112 2.9801 . . no C119 H13 2.9564 . 4_555 no C119 H113 2.5086 . . no C120 H112 2.8341 . . no C121 H169 2.9881 . . no C122 H158 3.0626 . . no C122 H125 2.8813 . . no C122 H128 2.6241 . . no C124 H132 2.6717 . . no C124 H147 3.0059 . . no C124 H133 2.9112 . . no C125 H168 2.9862 . . no C128 H123 3.0992 . . no C128 H167 2.7526 . 4_564 no C129 H123 2.6466 . . no C130 H124 2.4975 . . no C132 H136 2.7222 . . no C132 H138 2.8147 . . no C134 H144 2.6692 . . no C134 H139 2.7301 . . no C135 H146 3.0516 . . no C138 H134 2.4859 . . no C139 H135 2.8747 . . no C140 H135 2.8165 . . no C146 H148 3.0385 . . no C162 H112 3.0951 . . no C166 H127 3.0848 . 4_565 no C167 H127 2.7530 . 4_565 no C176 H152 3.0350 . 4_565 no C177 H166 2.6714 . 1_545 no C428 O150 3.42(2) . 1_545 no C409 H51 2.9710 . . no C409 H1 2.7615 . . no C410 H2 2.4594 . . no C428 H5 3.0965 . 1_545 no C428 H23 3.0755 . . no C429 H23 2.7906 . . no C429 H56 3.0180 . . no C430 H24 2.5384 . . no H1 H6 2.3672 . . no H1 H7 2.2134 . . no H1 C409 2.7615 . . no H1 C9 2.5010 . . no H1 H408 2.2002 . . no H2 C10 2.7303 . . no H2 H4 2.5079 . . no H2 C8 3.0281 . . no H2 C410 2.4594 . . no H2 H411 2.3708 . . no H2 H410 2.1245 . . no H2 H11 2.1468 . . no H3 H7 2.5272 . . no H4 H2 2.5079 . . no H4 C4 2.8115 . . no H4 H11 2.4696 . . no H4 H115 2.5133 . 4_564 no H5 H10 2.4444 . . no H5 C428 3.0965 . 1_565 no H5 H426 2.4338 . 1_565 no H5 H8 2.4593 . . no H6 H9 2.4530 . . no H6 H1 2.3672 . . no H6 C2 2.8454 . . no H7 H49 2.5656 . 2_555 no H7 H3 2.5272 . . no H7 C2 2.7972 . . no H7 H1 2.2134 . . no H8 H5 2.4593 . . no H8 H10 2.4202 . . no H9 C48 3.0121 . . no H9 H6 2.4530 . . no H9 H54 2.3239 . . no H10 H8 2.4202 . . no H10 H5 2.4444 . . no H11 H4 2.4696 . . no H11 C4 2.6672 . . no H11 H2 2.1468 . . no H12 C18 2.8701 . . no H12 S12 3.0992 . 4_564 no H12 C19 2.8361 . . no H12 H16 2.3101 . . no H12 H18 2.2967 . . no H13 H20 2.3453 . . no H13 H21 2.1460 . . no H13 C119 2.9564 . 4_554 no H13 C20 2.4720 . . no H14 H22 2.4671 . . no H14 H17 2.5656 . . no H15 H21 2.5600 . . no H16 C12 2.7444 . . no H16 H12 2.3101 . . no H16 H18 2.4919 . . no H16 C105 2.8966 . 4_564 no H17 H22 2.4889 . . no H17 H14 2.5656 . . no H18 S12 2.9718 . 4_564 no H18 H16 2.4919 . . no H18 C12 2.7505 . . no H18 H12 2.2967 . . no H19 H20 2.4992 . . no H19 O74 2.7330 . . no H20 H70 2.3253 . . no H20 H19 2.4992 . . no H20 C14 2.8161 . . no H20 H13 2.3453 . . no H21 H15 2.5600 . . no H21 C14 2.7025 . . no H21 H13 2.1460 . . no H22 H14 2.4671 . . no H22 H17 2.4889 . . no H22 H169 2.4850 . 4_554 no H23 H428 2.2144 . . no H23 H29 2.4619 . . no H23 H30 2.1503 . . no H23 C428 3.0755 . . no H23 C429 2.7906 . . no H23 H425 2.5337 . . no H23 C29 2.5210 . . no H24 H432 2.1304 . . no H24 H433 2.5240 . . no H24 C430 2.5384 . . no H24 C30 2.7887 . . no H24 H32 2.2304 . . no H25 H64 2.5788 . 4_555 no H25 H28 2.4944 . . no H25 H66 1.9799 . 4_555 no H25 C67 2.7829 . 4_555 no H25 C66 3.0587 . 4_555 no H25 H31 2.5941 . . no H26 H30 2.4180 . . no H27 C24 2.8733 . . no H27 O44 2.7553 . 2_545 no H28 H25 2.4944 . . no H28 H31 2.4185 . . no H29 H33 2.5640 . . no H29 H23 2.4619 . . no H29 C22 2.8987 . . no H29 H56 2.5940 . . no H29 H108 2.5933 . 1_545 no H30 C22 2.7341 . . no H30 H23 2.1503 . . no H30 O150 2.7418 . 1_545 no H30 H26 2.4180 . . no H31 H28 2.4185 . . no H31 H25 2.5941 . . no H32 H24 2.2304 . . no H32 C24 2.7666 . . no H33 H49 2.3499 . . no H33 H29 2.5640 . . no H34 H44 2.3485 . . no H34 H42 2.1926 . . no H34 C40 2.5010 . . no H34 C40 2.9875 . 3_555 no H35 H40 2.3962 . . no H35 C39 2.9255 . . no H35 H37 2.2343 . . no H35 C38 2.8012 . . no H35 S1 3.1820 . 3_565 no H35 H62 2.2477 . . no H36 H42 2.5938 . . no H36 O74 2.8055 . . no H37 S1 3.0460 . 3_565 no H37 H40 2.4840 . . no H37 H35 2.2343 . . no H37 C34 2.7088 . . no H38 H43 2.3845 . . no H39 H43 2.5535 . . no H40 C34 2.8058 . . no H40 H35 2.3962 . . no H40 C1 2.9792 . 3_565 no H40 H37 2.4840 . . no H41 H116 2.4497 . 2_545 no H41 H44 2.4428 . . no H42 H36 2.5938 . . no H42 C32 2.6814 . . no H42 H34 2.1926 . . no H43 H39 2.5535 . . no H43 H38 2.3845 . . no H44 H41 2.4428 . . no H44 H34 2.3485 . . no H44 C32 2.8734 . . no H44 O75 2.8270 . 3_555 no H46 S1 2.8737 . . no H46 H432 2.4772 . 2_555 no H46 C35 3.0918 . . no H47 O47 2.8895 . . no H47 C24 3.0360 . . no H47 H49 2.1657 . . no H48 O47 2.8072 . . no H48 H57 2.3678 . . no H49 H7 2.5656 . 2_545 no H49 H47 2.1657 . . no H49 H433 2.5961 . . no H49 H33 2.3499 . . no H49 C30 3.0768 . . no H51 H54 2.4366 . . no H51 C409 2.9710 . . no H51 H407 2.2167 . . no H52 H53 2.2429 . . no H53 H52 2.2429 . . no H53 C76 3.0072 . 4_555 no H54 H51 2.4366 . . no H54 C10 2.9799 . . no H54 H9 2.3239 . . no H55 S13 3.1527 . . no H56 H29 2.5940 . . no H56 H58 2.1612 . . no H56 C429 3.0180 . . no H56 H430 2.4045 . . no H57 O47 2.7521 . . no H57 H48 2.3678 . . no H58 C22 3.0203 . . no H58 O47 2.8681 . . no H58 H56 2.1612 . . no H59 C11 3.0508 . . no H59 S2 2.8600 . . no H59 H125 2.5317 . . no H60 S3 3.1636 . . no H62 S1 2.7020 . . no H62 C1 3.0255 . . no H62 C35 2.7210 . . no H62 C34 2.5981 . . no H62 H35 2.2477 . . no H63 C111 3.0074 . 4_564 no H63 O64 2.3342 . . no H63 C112 3.0634 . 4_564 no H64 H159 2.5894 . 4_564 no H64 H25 2.5788 . 4_554 no H64 H427 2.2077 . 4_554 no H65 C35 2.8501 . 3_565 no H65 C63 3.0434 . . no H65 C33 3.0751 . 3_565 no H65 C34 2.8185 . 3_565 no H66 H427 2.4125 . 4_554 no H66 C28 2.9223 . 4_554 no H66 H25 1.9799 . 4_554 no H67 C77 2.8916 . 1_565 no H68 S4 3.0240 . . no H68 C25 2.9802 . . no H69 C21 2.9816 . . no H69 H117 2.5671 . 4_554 no H69 S3 2.9660 . . no H70 O74 2.7617 . . no H70 H20 2.3253 . . no H71 O74 2.5828 . . no H74 C32 3.0567 . 3_555 no H101 C110 2.6210 . . no H101 H109 2.2177 . . no H102 H106 2.5084 . . no H102 H108 2.0661 . . no H102 C109 2.4986 . . no H103 H108 2.4664 . . no H104 H107 2.5308 . . no H104 H110 2.5886 . . no H105 C102 2.8961 . . no H105 H109 2.4305 . . no H106 C104 2.9114 . . no H106 H102 2.5084 . . no H107 H104 2.5308 . . no H107 H110 2.3598 . . no H108 C104 2.6771 . . no H108 H29 2.5933 . 1_565 no H108 H102 2.0661 . . no H108 H103 2.4664 . . no H108 H428 2.4514 . 1_565 no H109 C102 2.8087 . . no H109 H101 2.2177 . . no H109 H105 2.4305 . . no H110 H104 2.5886 . . no H110 H107 2.3598 . . no H111 H151 2.4297 . . no H111 C102 2.9020 . . no H112 C120 2.8341 . . no H112 C162 3.0951 . . no H112 C118 2.9801 . . no H112 H122 2.2434 . . no H112 H162 2.3631 . . no H112 H114 2.4351 . . no H112 O64 2.7197 . 4_565 no H112 S2 3.1591 . 4_565 no H113 C119 2.5086 . . no H113 H117 2.2765 . . no H113 C20 2.9888 . 4_555 no H113 H119 2.2933 . . no H114 C112 2.8182 . . no H114 C5 3.0966 . 4_565 no H114 H112 2.4351 . . no H114 O64 2.4388 . 4_565 no H115 H4 2.5133 . 4_565 no H115 H118 2.5133 . . no H115 H121 2.5597 . . no H116 H117 2.4496 . . no H116 C39 3.0988 . 2_555 no H116 H41 2.4497 . 2_555 no H117 H69 2.5671 . 4_555 no H117 C114 2.8143 . . no H117 H113 2.2765 . . no H117 H116 2.4496 . . no H117 O75 2.9197 . 4_555 no H118 H121 2.4276 . . no H118 H115 2.5133 . . no H119 H113 2.2933 . . no H119 C114 2.7590 . . no H119 H120 2.5254 . . no H120 H119 2.5254 . . no H120 O174 2.7806 . . no H121 H115 2.5597 . . no H121 H118 2.4276 . . no H122 C112 2.6729 . . no H122 H112 2.2434 . . no H123 C128 3.0992 . . no H123 C129 2.6466 . . no H123 H128 2.0418 . . no H124 H133 2.4854 . . no H124 C130 2.4975 . . no H124 H132 2.0805 . . no H125 O50 2.7944 . . no H125 C52 3.0083 . . no H125 C122 2.8813 . . no H125 H128 2.4103 . . no H125 H59 2.5317 . . no H126 H132 2.5998 . . no H127 H131 2.5108 . . no H127 H129 2.5216 . . no H127 H167 1.8739 . 4_564 no H127 C166 3.0848 . 4_564 no H127 C167 2.7531 . 4_564 no H128 H125 2.4103 . . no H128 C122 2.6241 . . no H128 H123 2.0418 . . no H129 H127 2.5216 . . no H129 H131 2.4958 . . no H130 H156 2.3312 . . no H130 H133 2.5450 . . no H131 H129 2.4958 . . no H131 H127 2.5108 . . no H132 H126 2.5998 . . no H132 C124 2.6717 . . no H132 H124 2.0805 . . no H133 C124 2.9112 . . no H133 H124 2.4854 . . no H133 H130 2.5450 . . no H133 H149 2.4195 . . no H134 H138 2.3162 . . no H134 C138 2.4859 . . no H134 H136 2.1985 . . no H135 C139 2.8747 . . no H135 C140 2.8165 . . no H135 H139 2.3346 . . no H135 H144 2.2165 . . no H136 H141 2.5556 . . no H136 C132 2.7222 . . no H136 H134 2.1985 . . no H136 H171 2.4729 . . no H137 H143 2.5561 . . no H137 H140 2.4913 . . no H138 C132 2.8147 . . no H138 H134 2.3162 . . no H138 H142 2.4340 . . no H139 C134 2.7301 . . no H139 H135 2.3346 . . no H139 H144 2.5912 . . no H140 H143 2.5040 . . no H140 H137 2.4913 . . no H141 H136 2.5556 . . no H141 O174 2.6147 . . no H142 H138 2.4340 . . no H143 H140 2.5040 . . no H143 H137 2.5561 . . no H144 H135 2.2165 . . no H144 H139 2.5912 . . no H144 C134 2.6692 . . no H145 S14 3.1215 . . no H146 S11 2.8689 . . no H146 C135 3.0516 . . no H147 C124 3.0059 . . no H147 H149 2.1741 . . no H147 O147 2.8178 . . no H148 O147 2.7276 . . no H148 H157 2.4994 . . no H148 C146 3.0385 . . no H149 H133 2.4195 . . no H149 H147 2.1741 . . no H151 H111 2.4297 . . no H151 H154 2.4432 . . no H152 H153 2.2484 . . no H152 C176 3.0350 . 4_564 no H152 H170 2.5238 . 4_564 no H152 H173 2.5792 . 4_564 no H153 H152 2.2484 . . no H154 S3 3.1366 . 1_565 no H154 H151 2.4432 . . no H156 H130 2.3312 . . no H156 H158 2.1448 . . no H157 O147 2.8419 . . no H157 H148 2.4994 . . no H158 O147 2.9098 . . no H158 H156 2.1448 . . no H158 C122 3.0626 . . no H159 C111 3.0892 . . no H159 H64 2.5894 . 4_565 no H159 S12 2.8747 . . no H162 S12 2.5314 . . no H162 C111 2.7342 . . no H162 C112 2.7016 . . no H162 C105 2.8204 . . no H162 H112 2.3631 . . no H164 O164 2.2737 . . no H165 C11 2.6893 . 4_565 no H165 C12 2.6706 . 4_565 no H165 C16 2.9860 . 4_565 no H165 C13 2.9516 . 4_565 no H166 C177 2.6714 . 1_565 no H166 H172 2.4895 . 1_565 no H166 H173 2.4109 . 1_565 no H167 C128 2.7526 . 4_565 no H167 H127 1.8739 . 4_565 no H168 C125 2.9862 . . no H168 S14 2.9763 . . no H169 S13 3.0368 . . no H169 C121 2.9881 . . no H169 H22 2.4850 . 4_555 no H170 O174 2.4656 . . no H170 H152 2.5238 . 4_565 no H171 H136 2.4729 . . no H172 H166 2.4895 . 1_545 no H173 H152 2.5792 . 4_565 no H173 H166 2.4109 . 1_545 no H403 H406 2.5832 . . no H403 H409 2.4273 . . no H404 C2 2.8861 . . no H404 H408 2.5465 . . no H405 H410 2.4501 . . no H406 H403 2.5832 . . no H406 H409 2.4119 . . no H407 C46 2.9623 . . no H407 H51 2.2167 . . no H407 H411 2.5314 . . no H408 C2 2.7354 . . no H408 H1 2.2002 . . no H408 H404 2.5465 . . no H409 H403 2.4273 . . no H409 H406 2.4119 . . no H410 C4 2.7129 . . no H410 H2 2.1245 . . no H410 H405 2.4501 . . no H411 C4 2.8480 . . no H411 H2 2.3708 . . no H411 H407 2.5314 . . no H425 C22 2.7662 . . no H425 O150 2.4664 . 1_545 no H425 H23 2.5337 . . no H426 H432 2.5927 . . no H426 H5 2.4338 . 1_545 no H427 H66 2.4125 . 4_555 no H427 C66 2.9403 . 4_555 no H427 C67 2.9860 . 4_555 no H427 H64 2.2077 . 4_555 no H428 C109 3.0705 . 1_545 no H428 C22 2.7419 . . no H428 H23 2.2144 . . no H428 H108 2.4514 . 1_545 no H429 H431 2.3834 . . no H430 H56 2.4045 . . no H430 H433 2.4030 . . no H431 H429 2.3834 . . no H432 C24 2.7122 . . no H432 H24 2.1304 . . no H432 H426 2.5927 . . no H432 O44 2.8251 . 2_545 no H432 H46 2.4772 . 2_545 no H433 C24 2.9273 . . no H433 H24 2.5240 . . no H433 H49 2.5961 . . no H433 H430 2.4030 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C42 H46 S1 0.9900 2.8700 3.466(5) 119.00 . yes C52 H59 S2 0.9900 2.8600 3.451(5) 119.00 . yes C62 H62 S1 0.9900 2.7000 3.370(10) 125.00 . yes C118 H114 O64 0.9800 2.4400 3.246(10) 139.00 4_565 yes C142 H146 S11 0.9900 2.8700 3.459(5) 119.00 . yes C152 H159 S12 0.9900 2.8700 3.468(5) 119.00 . yes C162 H162 S12 0.9900 2.5300 3.279(6) 132.00 . yes C166 H164 O164 0.9900 2.2700 2.678(8) 103.00 . yes #=============================================================================== data_14a #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C52 H70 O8 S4' _chemical_formula_structural ? _chemical_formula_sum 'C52 H70 O8 S4' _chemical_formula_iupac ? _chemical_formula_weight 951.36 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 21/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 15.2781(10) _cell_length_b 12.2052(15) _cell_length_c 28.622(2) _cell_angle_alpha 90 _cell_angle_beta 103.12(2) _cell_angle_gamma 90 _cell_volume 5197.9(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description rod _exptl_crystal_colour colourless _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.216 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2040 _exptl_absorpt_coefficient_mu 0.233 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 138483 _diffrn_reflns_av_R_equivalents 0.0874 _diffrn_reflns_av_sigmaI/netI 0.0536 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -37 _diffrn_reflns_limit_l_max 37 _diffrn_reflns_theta_min 1.37 _diffrn_reflns_theta_max 27.45 _diffrn_reflns_theta_full 27.45 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 11884 # number of reflections > n sig(I) _reflns_number_gt 7745 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.0830P)^2^+5.59P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 11884 _refine_ls_number_parameters 552 _refine_ls_number_restraints 296 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1084 _refine_ls_R_factor_gt 0.0645 _refine_ls_wR_factor_ref 0.1882 _refine_ls_wR_factor_gt 0.1655 _refine_ls_goodness_of_fit_ref 1.063 _refine_ls_restrained_S_all 1.182 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 1.044 _refine_diff_density_min -0.554 _refine_diff_density_rms 0.071 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags S1 S Uani 0.37655(6) 0.97739(7) 0.06573(3) 1.000 0.0329(3) . . S2 S Uani 0.40933(5) 0.83389(7) 0.25157(3) 1.000 0.0304(3) . . S3 S Uani 0.16879(6) 0.49821(7) 0.18724(3) 1.000 0.0308(3) . . S4 S Uani 0.11322(6) 0.66273(8) 0.00394(3) 1.000 0.0359(3) . . O41 O Uani 0.32823(14) 0.96027(17) 0.16220(8) 1.000 0.0290(7) . . O44 O Uani 0.21375(19) 1.1488(2) 0.13780(10) 1.000 0.0527(10) . . O47A O Uiso 0.0527(4) 1.1373(4) 0.06121(19) 0.563(4) 0.0623(16) . . O50A O Uiso -0.1214(4) 0.9477(5) 0.0677(2) 0.563(4) 0.0693(17) . . O53 O Uani -0.10683(18) 0.7173(2) 0.08582(12) 1.000 0.0575(10) . . O56 O Uani 0.06952(14) 0.61924(19) 0.10013(8) 1.000 0.0321(7) . . O61 O Uani 0.35049(14) 0.61233(18) 0.20828(8) 1.000 0.0295(7) . . O71 O Uani 0.23852(14) 0.80545(19) 0.07829(7) 1.000 0.0305(7) . . C1 C Uani 0.4298(2) 0.8935(3) 0.11505(11) 1.000 0.0280(9) . . C2 C Uani 0.5054(2) 0.8322(3) 0.11250(11) 1.000 0.0306(10) . . C3 C Uani 0.5534(2) 0.7723(3) 0.15113(12) 1.000 0.0314(10) . . C4 C Uani 0.5199(2) 0.7720(3) 0.19300(11) 1.000 0.0296(10) . . C5 C Uani 0.4444(2) 0.8325(3) 0.19630(11) 1.000 0.0269(9) . . C6 C Uani 0.4002(2) 0.8968(3) 0.15775(11) 1.000 0.0255(9) . . C7 C Uani 0.6421(2) 0.7142(3) 0.15040(14) 1.000 0.0417(11) . . C8 C Uani 0.6557(3) 0.7011(5) 0.09949(17) 1.000 0.0725(19) . . C9 C Uani 0.6443(3) 0.5982(4) 0.17191(17) 1.000 0.0615(17) . . C10 C Uani 0.7189(3) 0.7805(5) 0.1815(2) 1.000 0.078(2) . . C11 C Uani 0.2976(2) 0.7812(3) 0.23504(10) 1.000 0.0254(9) . . C12 C Uani 0.2269(2) 0.8448(3) 0.24343(11) 1.000 0.0283(10) . . C13 C Uani 0.1393(2) 0.8055(3) 0.23495(11) 1.000 0.0283(9) . . C14 C Uani 0.1243(2) 0.6999(3) 0.21648(11) 1.000 0.0279(10) . . C15 C Uani 0.1935(2) 0.6347(3) 0.20796(11) 1.000 0.0262(9) . . C16 C Uani 0.2815(2) 0.6751(3) 0.21780(10) 1.000 0.0252(9) . . C17 C Uani 0.0608(2) 0.8744(3) 0.24434(13) 1.000 0.0354(11) . . C18A C Uiso 0.0924(5) 0.9801(6) 0.2709(3) 0.669(5) 0.065(2) . . C19A C Uiso 0.0098(6) 0.8082(7) 0.2738(3) 0.669(5) 0.081(2) . . C20A C Uiso -0.0001(6) 0.9059(7) 0.1967(3) 0.669(5) 0.079(2) . . C21 C Uani 0.1978(2) 0.5060(2) 0.13054(11) 1.000 0.0261(9) . . C22 C Uani 0.2755(2) 0.4538(3) 0.12418(12) 1.000 0.0294(10) . . C23 C Uani 0.3024(2) 0.4602(3) 0.08120(12) 1.000 0.0322(10) . . C24 C Uani 0.2503(2) 0.5224(3) 0.04480(12) 1.000 0.0332(11) . . C25 C Uani 0.1734(2) 0.5762(3) 0.05040(11) 1.000 0.0287(10) . . C26 C Uani 0.1452(2) 0.5667(2) 0.09331(12) 1.000 0.0273(9) . . C27 C Uani 0.3897(3) 0.4058(4) 0.07512(14) 1.000 0.0471(14) . . C28B C Uiso 0.4520(7) 0.3756(10) 0.1252(3) 0.509(13) 0.0510 . . C29B C Uiso 0.4400(7) 0.4673(10) 0.0499(4) 0.509(13) 0.0560 . . C30B C Uiso 0.3594(9) 0.2938(12) 0.0444(5) 0.509(13) 0.0840 . . C31 C Uani 0.2018(2) 0.7492(3) -0.00467(11) 1.000 0.0288(10) . . C32 C Uani 0.2183(2) 0.7562(3) -0.05070(11) 1.000 0.0330(10) . . C33 C Uani 0.2837(2) 0.8252(3) -0.06094(11) 1.000 0.0327(10) . . C34 C Uani 0.3331(2) 0.8875(3) -0.02360(12) 1.000 0.0322(10) . . C35 C Uani 0.3173(2) 0.8830(3) 0.02280(11) 1.000 0.0274(9) . . C36 C Uani 0.2512(2) 0.8138(3) 0.03268(11) 1.000 0.0266(9) . . C37 C Uani 0.3003(3) 0.8286(4) -0.11199(12) 1.000 0.0457(13) . . C38 C Uani 0.3835(3) 0.8938(5) -0.11391(15) 1.000 0.072(2) . . C39 C Uani 0.3117(3) 0.7091(4) -0.12790(15) 1.000 0.0623(18) . . C40 C Uani 0.2180(3) 0.8790(4) -0.14638(13) 1.000 0.0553(15) . . C42 C Uani 0.3542(2) 1.0707(3) 0.17565(14) 1.000 0.0389(11) . . C43 C Uani 0.2738(3) 1.1336(3) 0.18135(14) 1.000 0.0460(12) . . C45A C Uiso 0.1379(4) 1.2116(7) 0.1369(2) 0.563(4) 0.043(2) . . C46A C Uiso 0.0862(5) 1.2344(6) 0.0883(2) 0.563(4) 0.0509(19) . . C48A C Uiso -0.0040(5) 1.0799(6) 0.0820(3) 0.563(4) 0.0417(17) . . C49A C Uiso -0.0649(5) 1.0066(6) 0.0469(3) 0.563(4) 0.0473(18) . . C51A C Uiso -0.1689(5) 0.8636(6) 0.0380(3) 0.563(4) 0.055(2) . . C52A C Uiso -0.1212(6) 0.7553(6) 0.0419(3) 0.563(4) 0.053(2) . . C54 C Uani -0.0883(2) 0.6073(3) 0.09754(16) 1.000 0.0489(15) . . C55 C Uani -0.0110(2) 0.5582(3) 0.08074(15) 1.000 0.0417(11) . . C62 C Uani 0.3939(3) 0.5434(3) 0.24702(14) 1.000 0.0458(12) . . C72 C Uani 0.1653(2) 0.8704(3) 0.08775(13) 1.000 0.0407(11) . . C45B C Uiso 0.1361(5) 1.2069(8) 0.1505(4) 0.437(4) 0.0430 . . C46B C Uiso 0.0597(5) 1.1973(7) 0.1059(3) 0.437(4) 0.0510 . . C48B C Uiso -0.0252(6) 1.0597(7) 0.0606(3) 0.437(4) 0.0420 . . C49B C Uiso -0.0701(6) 0.9483(7) 0.0624(3) 0.437(4) 0.0470 . . C51B C Uiso -0.1764(6) 0.8333(7) 0.0150(4) 0.437(4) 0.0550 . . C52B C Uiso -0.1340(8) 0.7241(8) 0.0316(3) 0.437(4) 0.0530 . . C29A C Uiso 0.4532(7) 0.5079(10) 0.0645(4) 0.491(13) 0.056(3) . . O47B O Uiso 0.0202(5) 1.0919(6) 0.1066(3) 0.437(4) 0.0620 . . O50B O Uiso -0.1166(5) 0.9199(6) 0.0175(3) 0.437(4) 0.0690 . . C18B C Uiso 0.0683(10) 0.8819(13) 0.2990(5) 0.331(5) 0.0650 . . C19B C Uiso -0.0320(11) 0.8224(14) 0.2260(7) 0.331(5) 0.0810 . . C20B C Uiso 0.0658(12) 0.9931(14) 0.2294(7) 0.331(5) 0.0790 . . C28A C Uiso 0.4334(7) 0.3364(10) 0.1180(4) 0.491(13) 0.051(3) . . C30A C Uiso 0.3766(10) 0.3348(13) 0.0335(5) 0.491(13) 0.084(4) . . H9B H Uiso 0.59450 0.55480 0.15320 1.000 0.0920 calc R H2 H Uiso 0.52490 0.83130 0.08320 1.000 0.0370 calc R H4 H Uiso 0.54960 0.72940 0.21970 1.000 0.0350 calc R H8A H Uiso 0.71270 0.66340 0.10050 1.000 0.1080 calc R H8B H Uiso 0.65700 0.77360 0.08490 1.000 0.1080 calc R H8C H Uiso 0.60620 0.65810 0.08040 1.000 0.1080 calc R H9A H Uiso 0.70150 0.56280 0.17100 1.000 0.0920 calc R H20C H Uiso -0.02380 0.83940 0.17900 0.669(5) 0.1190 calc R H22 H Uiso 0.31070 0.41280 0.14990 1.000 0.0350 calc R H24 H Uiso 0.26770 0.52840 0.01510 1.000 0.0400 calc R H28D H Uiso 0.41780 0.33260 0.14380 0.509(13) 0.0760 calc R H28E H Uiso 0.47390 0.44290 0.14270 0.509(13) 0.0760 calc R H28F H Uiso 0.50330 0.33240 0.12030 0.509(13) 0.0760 calc R H29D H Uiso 0.49420 0.42640 0.04770 0.509(13) 0.0840 calc R H29E H Uiso 0.45730 0.53680 0.06660 0.509(13) 0.0840 calc R H29F H Uiso 0.40410 0.48200 0.01750 0.509(13) 0.0840 calc R H30D H Uiso 0.32350 0.24810 0.06120 0.509(13) 0.1250 calc R H30E H Uiso 0.41310 0.25330 0.04110 0.509(13) 0.1250 calc R H30F H Uiso 0.32350 0.31280 0.01250 0.509(13) 0.1250 calc R H32 H Uiso 0.18370 0.71240 -0.07560 1.000 0.0390 calc R H34 H Uiso 0.37890 0.93450 -0.02960 1.000 0.0390 calc R H38A H Uiso 0.39200 0.89420 -0.14680 1.000 0.1070 calc R H38B H Uiso 0.43600 0.86030 -0.09260 1.000 0.1070 calc R H38C H Uiso 0.37660 0.96920 -0.10350 1.000 0.1070 calc R H39A H Uiso 0.25770 0.66690 -0.12670 1.000 0.0930 calc R H39B H Uiso 0.36400 0.67600 -0.10630 1.000 0.0930 calc R H39C H Uiso 0.32060 0.70890 -0.16070 1.000 0.0930 calc R H40A H Uiso 0.16420 0.83630 -0.14500 1.000 0.0830 calc R H40B H Uiso 0.22710 0.87780 -0.17920 1.000 0.0830 calc R H40C H Uiso 0.21010 0.95480 -0.13680 1.000 0.0830 calc R H42A H Uiso 0.38040 1.10520 0.15070 1.000 0.0460 calc R H42B H Uiso 0.40020 1.07100 0.20620 1.000 0.0460 calc R H43A H Uiso 0.24370 1.09370 0.20340 1.000 0.0560 calc R H43B H Uiso 0.29310 1.20580 0.19580 1.000 0.0560 calc R H45A H Uiso 0.15640 1.28180 0.15350 0.563(4) 0.0510 calc R H45B H Uiso 0.09890 1.17280 0.15470 0.563(4) 0.0510 calc R H46A H Uiso 0.03470 1.28200 0.09020 0.563(4) 0.0610 calc R H46B H Uiso 0.12480 1.27540 0.07080 0.563(4) 0.0610 calc R H48A H Uiso -0.04080 1.13170 0.09610 0.563(4) 0.0500 calc R H48B H Uiso 0.03150 1.03490 0.10840 0.563(4) 0.0500 calc R H49A H Uiso -0.10080 1.05180 0.02080 0.563(4) 0.0570 calc R H49B H Uiso -0.02800 0.95570 0.03260 0.563(4) 0.0570 calc R H51A H Uiso -0.18070 0.88840 0.00420 0.563(4) 0.0660 calc R H51B H Uiso -0.22770 0.85300 0.04640 0.563(4) 0.0660 calc R H52A H Uiso -0.15810 0.70220 0.01960 0.563(4) 0.0630 calc R H52B H Uiso -0.06310 0.76410 0.03250 0.563(4) 0.0630 calc R H54A H Uiso -0.14290 0.56380 0.08390 1.000 0.0590 calc R H54B H Uiso -0.07630 0.59980 0.13290 1.000 0.0590 calc R H55A H Uiso -0.00270 0.48090 0.09130 1.000 0.0500 calc R H55B H Uiso -0.02360 0.55960 0.04530 1.000 0.0500 calc R H62A H Uiso 0.44210 0.50200 0.23750 1.000 0.0690 calc R H62B H Uiso 0.35000 0.49230 0.25500 1.000 0.0690 calc R H62C H Uiso 0.41950 0.58860 0.27510 1.000 0.0690 calc R H72A H Uiso 0.16130 0.85980 0.12110 1.000 0.0610 calc R H72B H Uiso 0.10890 0.84740 0.06620 1.000 0.0610 calc R H72C H Uiso 0.17620 0.94800 0.08230 1.000 0.0610 calc R H9C H Uiso 0.63830 0.60310 0.20520 1.000 0.0920 calc R H10A H Uiso 0.77630 0.74450 0.18170 1.000 0.1160 calc R H10B H Uiso 0.71020 0.78480 0.21430 1.000 0.1160 calc R H10C H Uiso 0.71920 0.85450 0.16830 1.000 0.1160 calc R H12 H Uiso 0.23900 0.91720 0.25530 1.000 0.0340 calc R H14 H Uiso 0.06480 0.67160 0.20950 1.000 0.0340 calc R H18A H Uiso 0.12640 1.02340 0.25230 0.669(5) 0.0970 calc R H18B H Uiso 0.13100 0.96280 0.30240 0.669(5) 0.0970 calc R H18C H Uiso 0.04020 1.02220 0.27530 0.669(5) 0.0970 calc R H19A H Uiso 0.04970 0.78990 0.30480 0.669(5) 0.1210 calc R H19B H Uiso -0.01220 0.74060 0.25670 0.669(5) 0.1210 calc R H19C H Uiso -0.04130 0.85100 0.27920 0.669(5) 0.1210 calc R H20A H Uiso 0.03420 0.94820 0.17780 0.669(5) 0.1190 calc R H20B H Uiso -0.05010 0.95040 0.20230 0.669(5) 0.1190 calc R H18D H Uiso 0.12580 0.91560 0.31440 0.331(5) 0.0970 calc R H18E H Uiso 0.06490 0.80820 0.31200 0.331(5) 0.0970 calc R H18F H Uiso 0.01890 0.92670 0.30520 0.331(5) 0.0970 calc R H19D H Uiso -0.03290 0.74940 0.24010 0.331(5) 0.1210 calc R H19E H Uiso -0.04450 0.81610 0.19100 0.331(5) 0.1210 calc R H19F H Uiso -0.07790 0.86840 0.23510 0.331(5) 0.1210 calc R H20D H Uiso 0.12630 1.02160 0.24260 0.331(5) 0.1190 calc R H20E H Uiso 0.02190 1.03660 0.24160 0.331(5) 0.1190 calc R H20F H Uiso 0.05240 0.99790 0.19430 0.331(5) 0.1190 calc R H28A H Uiso 0.44540 0.38180 0.14700 0.491(13) 0.0760 calc R H28B H Uiso 0.49000 0.30620 0.11310 0.491(13) 0.0760 calc R H28C H Uiso 0.39290 0.27630 0.12170 0.491(13) 0.0760 calc R H29A H Uiso 0.46350 0.55920 0.09160 0.491(13) 0.0840 calc R H29B H Uiso 0.42290 0.54610 0.03520 0.491(13) 0.0840 calc R H29C H Uiso 0.51090 0.47920 0.06060 0.491(13) 0.0840 calc R H30A H Uiso 0.43440 0.30290 0.03120 0.491(13) 0.1250 calc R H30B H Uiso 0.35200 0.37750 0.00450 0.491(13) 0.1250 calc R H30C H Uiso 0.33460 0.27600 0.03660 0.491(13) 0.1250 calc R H45C H Uiso 0.15110 1.28460 0.15830 0.437(4) 0.0510 calc R H45D H Uiso 0.11940 1.17170 0.17850 0.437(4) 0.0510 calc R H46C H Uiso 0.01430 1.25520 0.10600 0.437(4) 0.0610 calc R H46D H Uiso 0.08320 1.20590 0.07660 0.437(4) 0.0610 calc R H48C H Uiso 0.01780 1.05500 0.03950 0.437(4) 0.0500 calc R H48D H Uiso -0.07130 1.11500 0.04690 0.437(4) 0.0500 calc R H49C H Uiso -0.02390 0.89220 0.07470 0.437(4) 0.0570 calc R H49D H Uiso -0.11170 0.95200 0.08430 0.437(4) 0.0570 calc R H51C H Uiso -0.21040 0.82560 -0.01870 0.437(4) 0.0660 calc R H51D H Uiso -0.22010 0.85170 0.03460 0.437(4) 0.0660 calc R H52C H Uiso -0.08030 0.71320 0.01830 0.437(4) 0.0630 calc R H52D H Uiso -0.17720 0.66470 0.01930 0.437(4) 0.0630 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S1 0.0381(5) 0.0308(4) 0.0272(4) 0.0032(3) 0.0017(3) -0.0017(4) S2 0.0256(4) 0.0434(5) 0.0219(4) -0.0050(3) 0.0047(3) -0.0052(3) S3 0.0365(5) 0.0268(4) 0.0335(4) 0.0004(3) 0.0170(4) -0.0046(3) S4 0.0281(4) 0.0447(5) 0.0309(5) 0.0050(4) -0.0018(3) -0.0047(4) O41 0.0260(11) 0.0286(12) 0.0321(12) -0.0042(10) 0.0061(9) 0.0024(9) O44 0.0597(18) 0.0435(16) 0.0502(17) -0.0065(13) 0.0029(14) 0.0134(13) O53 0.0399(15) 0.0500(18) 0.086(2) 0.0023(16) 0.0213(15) 0.0038(13) O56 0.0227(11) 0.0344(12) 0.0402(13) -0.0046(10) 0.0090(10) -0.0019(9) O61 0.0264(11) 0.0345(12) 0.0294(12) -0.0006(10) 0.0102(9) 0.0072(10) O71 0.0289(12) 0.0403(13) 0.0234(11) 0.0024(10) 0.0083(9) 0.0042(10) C1 0.0269(16) 0.0301(17) 0.0247(16) -0.0002(13) 0.0009(13) -0.0021(13) C2 0.0304(17) 0.0376(19) 0.0245(16) -0.0011(14) 0.0076(13) -0.0013(14) C3 0.0251(16) 0.0374(19) 0.0318(18) 0.0010(15) 0.0067(14) 0.0008(14) C4 0.0237(16) 0.0373(18) 0.0263(16) 0.0020(14) 0.0028(13) 0.0011(14) C5 0.0227(15) 0.0339(17) 0.0234(16) -0.0037(13) 0.0038(12) -0.0040(13) C6 0.0213(15) 0.0279(16) 0.0256(16) -0.0036(13) 0.0020(12) -0.0025(12) C7 0.0300(18) 0.054(2) 0.043(2) 0.0051(18) 0.0124(16) 0.0098(17) C8 0.059(3) 0.108(4) 0.062(3) 0.022(3) 0.038(2) 0.044(3) C9 0.066(3) 0.064(3) 0.061(3) 0.016(2) 0.028(2) 0.033(2) C10 0.030(2) 0.086(4) 0.112(4) -0.008(3) 0.007(2) 0.007(2) C11 0.0236(15) 0.0321(17) 0.0203(15) 0.0005(13) 0.0048(12) -0.0004(13) C12 0.0331(17) 0.0284(17) 0.0247(16) -0.0022(13) 0.0093(13) 0.0007(14) C13 0.0275(16) 0.0326(17) 0.0266(16) 0.0030(13) 0.0101(13) 0.0045(13) C14 0.0258(16) 0.0312(17) 0.0294(17) 0.0016(13) 0.0118(13) -0.0016(13) C15 0.0281(16) 0.0274(16) 0.0249(16) 0.0003(13) 0.0096(13) -0.0004(13) C16 0.0246(15) 0.0320(17) 0.0206(15) 0.0015(13) 0.0085(12) 0.0032(13) C17 0.0307(17) 0.0340(18) 0.044(2) 0.0004(16) 0.0135(16) 0.0069(15) C21 0.0302(16) 0.0218(15) 0.0284(16) -0.0035(13) 0.0112(13) -0.0067(13) C22 0.0320(17) 0.0254(16) 0.0320(18) -0.0002(13) 0.0100(14) 0.0008(14) C23 0.0302(17) 0.0343(18) 0.0337(18) -0.0038(15) 0.0108(14) -0.0003(14) C24 0.0338(18) 0.0383(19) 0.0289(18) -0.0019(15) 0.0098(14) -0.0028(15) C25 0.0291(17) 0.0296(17) 0.0249(16) -0.0025(13) 0.0008(13) -0.0042(13) C26 0.0244(15) 0.0229(15) 0.0344(18) -0.0057(13) 0.0066(13) -0.0053(13) C27 0.043(2) 0.065(3) 0.037(2) 0.0047(19) 0.0170(17) 0.0155(19) C31 0.0223(15) 0.0345(18) 0.0283(17) 0.0042(14) 0.0028(13) 0.0014(13) C32 0.0321(18) 0.042(2) 0.0218(16) 0.0004(14) -0.0001(13) 0.0022(15) C33 0.0284(17) 0.048(2) 0.0207(16) 0.0035(15) 0.0035(13) 0.0081(15) C34 0.0283(17) 0.0390(19) 0.0292(18) 0.0081(15) 0.0063(14) 0.0034(14) C35 0.0250(16) 0.0316(17) 0.0235(16) 0.0034(13) 0.0012(13) 0.0055(13) C36 0.0264(16) 0.0326(17) 0.0202(15) 0.0039(13) 0.0041(12) 0.0074(13) C37 0.042(2) 0.073(3) 0.0225(18) 0.0010(18) 0.0084(15) -0.0012(19) C38 0.058(3) 0.129(5) 0.032(2) 0.005(3) 0.019(2) -0.020(3) C39 0.063(3) 0.091(4) 0.036(2) -0.011(2) 0.018(2) 0.019(3) C40 0.057(3) 0.083(3) 0.0239(19) 0.009(2) 0.0049(18) 0.011(2) C42 0.039(2) 0.0324(19) 0.044(2) -0.0099(16) 0.0070(16) -0.0037(15) C43 0.059(2) 0.034(2) 0.040(2) -0.0089(17) 0.0007(19) 0.0075(18) C54 0.0312(19) 0.056(3) 0.062(3) 0.006(2) 0.0159(19) -0.0043(18) C55 0.0278(18) 0.037(2) 0.058(2) -0.0036(17) 0.0050(17) -0.0058(15) C62 0.042(2) 0.055(2) 0.039(2) 0.0068(18) 0.0061(17) 0.0218(19) C72 0.0289(18) 0.054(2) 0.041(2) -0.0069(18) 0.0116(16) 0.0041(16) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S1 C1 1.784(3) . . yes S1 C35 1.775(3) . . yes S2 C5 1.782(3) . . yes S2 C11 1.785(3) . . yes S3 C15 1.780(4) . . yes S3 C21 1.779(3) . . yes S4 C25 1.782(3) . . yes S4 C31 1.777(3) . . yes O41 C6 1.374(4) . . yes O41 C42 1.433(4) . . yes O44 C43 1.382(5) . . yes O44 C45A 1.385(8) . . yes O44 C45B 1.496(9) . . yes O47A C46A 1.445(9) . . yes O47A C48A 1.353(10) . . yes O47B C48B 1.398(12) . . yes O47B C46B 1.423(11) . . yes O50A C49A 1.360(10) . . yes O50A C51A 1.422(10) . . yes O50B C51B 1.388(12) . . yes O50B C49B 1.365(12) . . yes O53 C52A 1.311(9) . . yes O53 C52B 1.515(9) . . yes O53 C54 1.397(4) . . yes O56 C55 1.438(4) . . yes O56 C26 1.374(4) . . yes O61 C16 1.379(4) . . yes O61 C62 1.429(4) . . yes O71 C36 1.366(4) . . yes O71 C72 1.446(4) . . yes C1 C2 1.392(5) . . no C1 C6 1.397(4) . . no C2 C3 1.388(5) . . no C3 C4 1.406(5) . . no C3 C7 1.534(5) . . no C4 C5 1.391(5) . . no C5 C6 1.397(5) . . no C7 C10 1.533(6) . . no C7 C8 1.526(6) . . no C7 C9 1.541(6) . . no C11 C16 1.388(5) . . no C11 C12 1.395(5) . . no C12 C13 1.390(5) . . no C13 C14 1.392(5) . . no C13 C17 1.538(5) . . no C14 C15 1.388(5) . . no C15 C16 1.399(5) . . no C17 C19A 1.506(9) . . no C17 C20A 1.516(9) . . no C17 C18A 1.519(8) . . no C17 C20B 1.517(18) . . no C17 C18B 1.545(14) . . no C17 C19B 1.533(18) . . no C21 C22 1.395(4) . . no C21 C26 1.393(4) . . no C22 C23 1.385(5) . . no C23 C27 1.535(6) . . no C23 C24 1.385(5) . . no C24 C25 1.387(5) . . no C25 C26 1.396(5) . . no C27 C29A 1.649(13) . . no C27 C30A 1.450(15) . . no C27 C28A 1.516(12) . . no C27 C28B 1.574(10) . . no C27 C29B 1.388(12) . . no C27 C30B 1.634(15) . . no C31 C32 1.399(4) . . no C31 C36 1.403(5) . . no C32 C33 1.388(5) . . no C33 C37 1.539(5) . . no C33 C34 1.387(5) . . no C34 C35 1.404(5) . . no C35 C36 1.394(5) . . no C37 C38 1.511(7) . . no C37 C39 1.550(7) . . no C37 C40 1.538(6) . . no C42 C43 1.489(6) . . no C45A C46A 1.462(8) . . no C45B C46B 1.526(13) . . no C48A C49A 1.500(11) . . no C48B C49B 1.529(12) . . no C51A C52A 1.501(11) . . no C51B C52B 1.511(13) . . no C54 C55 1.498(5) . . no C2 H2 0.9516 . . no C4 H4 0.9502 . . no C8 H8A 0.9795 . . no C8 H8B 0.9806 . . no C8 H8C 0.9789 . . no C9 H9A 0.9805 . . no C9 H9B 0.9805 . . no C9 H9C 0.9795 . . no C10 H10A 0.9797 . . no C10 H10B 0.9790 . . no C10 H10C 0.9794 . . no C12 H12 0.9497 . . no C14 H14 0.9503 . . no C18A H18A 0.9788 . . no C18A H18B 0.9818 . . no C18A H18C 0.9806 . . no C18B H18F 0.9803 . . no C18B H18D 0.9795 . . no C18B H18E 0.9793 . . no C19A H19A 0.9814 . . no C19A H19B 0.9791 . . no C19A H19C 0.9803 . . no C19B H19D 0.9795 . . no C19B H19E 0.9793 . . no C19B H19F 0.9786 . . no C20A H20A 0.9811 . . no C20A H20B 0.9797 . . no C20A H20C 0.9815 . . no C20B H20D 0.9796 . . no C20B H20F 0.9804 . . no C20B H20E 0.9798 . . no C22 H22 0.9496 . . no C24 H24 0.9493 . . no C28A H28A 0.9801 . . no C28A H28B 0.9790 . . no C28A H28C 0.9808 . . no C28B H28D 0.9789 . . no C28B H28E 0.9805 . . no C28B H28F 0.9808 . . no C29A H29A 0.9813 . . no C29A H29B 0.9791 . . no C29A H29C 0.9782 . . no C29B H29D 0.9811 . . no C29B H29E 0.9801 . . no C29B H29F 0.9809 . . no C30A H30B 0.9799 . . no C30A H30C 0.9801 . . no C30A H30A 0.9809 . . no C30B H30D 0.9813 . . no C30B H30E 0.9806 . . no C30B H30F 0.9803 . . no C32 H32 0.9498 . . no C34 H34 0.9501 . . no C38 H38A 0.9791 . . no C38 H38B 0.9800 . . no C38 H38C 0.9803 . . no C39 H39A 0.9798 . . no C39 H39C 0.9787 . . no C39 H39B 0.9796 . . no C40 H40B 0.9804 . . no C40 H40C 0.9801 . . no C40 H40A 0.9816 . . no C42 H42A 0.9886 . . no C42 H42B 0.9897 . . no C43 H43A 0.9893 . . no C43 H43B 0.9895 . . no C45A H45B 0.9883 . . no C45A H45A 0.9893 . . no C45B H45D 0.9924 . . no C45B H45C 0.9892 . . no C46A H46B 0.9916 . . no C46A H46A 0.9894 . . no C46B H46D 0.9899 . . no C46B H46C 0.9907 . . no C48A H48B 0.9903 . . no C48A H48A 0.9908 . . no C48B H48C 0.9898 . . no C48B H48D 0.9899 . . no C49A H49A 0.9885 . . no C49A H49B 0.9880 . . no C49B H49D 0.9898 . . no C49B H49C 0.9890 . . no C51A H51B 0.9898 . . no C51A H51A 0.9904 . . no C51B H51C 0.9907 . . no C51B H51D 0.9904 . . no C52A H52B 0.9901 . . no C52A H52A 0.9909 . . no C52B H52D 0.9898 . . no C52B H52C 0.9887 . . no C54 H54A 0.9911 . . no C54 H54B 0.9910 . . no C55 H55B 0.9888 . . no C55 H55A 0.9900 . . no C62 H62C 0.9801 . . no C62 H62A 0.9813 . . no C62 H62B 0.9801 . . no C72 H72C 0.9803 . . no C72 H72A 0.9788 . . no C72 H72B 0.9800 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 S1 C35 104.16(16) . . . yes C5 S2 C11 102.92(14) . . . yes C15 S3 C21 100.14(14) . . . yes C25 S4 C31 100.10(16) . . . yes C6 O41 C42 112.1(2) . . . yes C43 O44 C45A 118.2(4) . . . yes C43 O44 C45B 104.2(5) . . . yes C46A O47A C48A 111.9(6) . . . yes C46B O47B C48B 111.2(7) . . . yes C49A O50A C51A 114.1(6) . . . yes C49B O50B C51B 116.0(8) . . . yes C52B O53 C54 107.0(5) . . . yes C52A O53 C54 123.4(4) . . . yes C26 O56 C55 112.2(2) . . . yes C16 O61 C62 114.5(3) . . . yes C36 O71 C72 114.9(2) . . . yes S1 C1 C2 120.1(2) . . . yes C2 C1 C6 119.9(3) . . . no S1 C1 C6 119.7(3) . . . yes C1 C2 C3 122.4(3) . . . no C2 C3 C4 116.9(3) . . . no C2 C3 C7 122.8(3) . . . no C4 C3 C7 120.3(3) . . . no C3 C4 C5 121.6(3) . . . no C4 C5 C6 120.3(3) . . . no S2 C5 C6 120.5(2) . . . yes S2 C5 C4 119.1(2) . . . yes O41 C6 C5 119.8(3) . . . yes C1 C6 C5 118.7(3) . . . no O41 C6 C1 121.5(3) . . . yes C3 C7 C10 108.1(3) . . . no C3 C7 C8 111.9(3) . . . no C3 C7 C9 111.0(3) . . . no C9 C7 C10 108.0(4) . . . no C8 C7 C9 106.9(4) . . . no C8 C7 C10 111.0(3) . . . no S2 C11 C12 119.0(3) . . . yes S2 C11 C16 120.8(2) . . . yes C12 C11 C16 119.9(3) . . . no C11 C12 C13 122.0(3) . . . no C14 C13 C17 120.3(3) . . . no C12 C13 C17 122.6(3) . . . no C12 C13 C14 117.0(3) . . . no C13 C14 C15 122.1(3) . . . no S3 C15 C14 118.9(3) . . . yes S3 C15 C16 121.2(3) . . . yes C14 C15 C16 119.9(3) . . . no O61 C16 C11 120.5(3) . . . yes C11 C16 C15 119.0(3) . . . no O61 C16 C15 120.5(3) . . . yes C13 C17 C19A 109.1(4) . . . no C13 C17 C18A 112.3(4) . . . no C13 C17 C19B 114.3(7) . . . no C13 C17 C20A 109.0(4) . . . no C13 C17 C18B 109.1(6) . . . no C18A C17 C20A 107.2(5) . . . no C19A C17 C20A 110.5(5) . . . no C18B C17 C19B 102.8(9) . . . no C18B C17 C20B 103.4(10) . . . no C19B C17 C20B 113.6(10) . . . no C13 C17 C20B 112.4(8) . . . no C18A C17 C19A 108.7(5) . . . no C22 C21 C26 120.2(3) . . . no S3 C21 C22 119.4(2) . . . yes S3 C21 C26 120.4(2) . . . yes C21 C22 C23 121.5(3) . . . no C22 C23 C27 121.1(3) . . . no C24 C23 C27 121.2(3) . . . no C22 C23 C24 117.6(3) . . . no C23 C24 C25 122.0(3) . . . no S4 C25 C26 119.7(2) . . . yes S4 C25 C24 120.1(2) . . . yes C24 C25 C26 120.1(3) . . . no C21 C26 C25 118.5(3) . . . no O56 C26 C25 121.6(3) . . . yes O56 C26 C21 119.8(3) . . . yes C23 C27 C28B 111.1(5) . . . no C23 C27 C28A 112.6(5) . . . no C23 C27 C29B 115.0(6) . . . no C23 C27 C30B 106.0(6) . . . no C28B C27 C29B 108.0(7) . . . no C28B C27 C30B 109.5(7) . . . no C29B C27 C30B 107.2(7) . . . no C28A C27 C29A 113.7(6) . . . no C28A C27 C30A 106.5(8) . . . no C23 C27 C29A 104.9(5) . . . no C23 C27 C30A 113.0(7) . . . no C29A C27 C30A 106.1(8) . . . no C32 C31 C36 120.2(3) . . . no S4 C31 C32 118.2(2) . . . yes S4 C31 C36 121.5(2) . . . yes C31 C32 C33 121.9(3) . . . no C32 C33 C34 117.5(3) . . . no C32 C33 C37 119.9(3) . . . no C34 C33 C37 122.6(3) . . . no C33 C34 C35 121.8(3) . . . no C34 C35 C36 120.3(3) . . . no S1 C35 C34 117.3(3) . . . yes S1 C35 C36 122.1(2) . . . yes O71 C36 C31 121.2(3) . . . yes O71 C36 C35 120.4(3) . . . yes C31 C36 C35 118.4(3) . . . no C33 C37 C38 111.7(3) . . . no C38 C37 C39 109.5(4) . . . no C38 C37 C40 109.8(4) . . . no C39 C37 C40 108.6(3) . . . no C33 C37 C39 107.9(3) . . . no C33 C37 C40 109.4(3) . . . no O41 C42 C43 109.2(3) . . . yes O44 C43 C42 111.5(3) . . . yes O44 C45A C46A 113.1(5) . . . yes O44 C45B C46B 105.0(7) . . . yes O47A C46A C45A 113.8(6) . . . yes O47B C46B C45B 107.7(7) . . . yes O47A C48A C49A 112.1(7) . . . yes O47B C48B C49B 110.4(7) . . . yes O50A C49A C48A 112.4(7) . . . yes O50B C49B C48B 109.6(7) . . . yes O50A C51A C52A 114.7(7) . . . yes O50B C51B C52B 115.2(9) . . . yes O53 C52A C51A 110.8(7) . . . yes O53 C52B C51B 111.6(7) . . . yes O53 C54 C55 116.0(3) . . . yes O56 C55 C54 109.7(3) . . . yes C1 C2 H2 118.81 . . . no C3 C2 H2 118.78 . . . no C3 C4 H4 119.16 . . . no C5 C4 H4 119.21 . . . no C7 C8 H8A 109.50 . . . no C7 C8 H8B 109.41 . . . no C7 C8 H8C 109.49 . . . no H8A C8 H8B 109.43 . . . no H8A C8 H8C 109.49 . . . no H8B C8 H8C 109.50 . . . no C7 C9 H9A 109.45 . . . no C7 C9 H9B 109.53 . . . no C7 C9 H9C 109.52 . . . no H9A C9 H9B 109.47 . . . no H9A C9 H9C 109.48 . . . no H9B C9 H9C 109.39 . . . no C7 C10 H10A 109.44 . . . no C7 C10 H10B 109.42 . . . no C7 C10 H10C 109.44 . . . no H10A C10 H10B 109.55 . . . no H10A C10 H10C 109.47 . . . no H10B C10 H10C 109.51 . . . no C11 C12 H12 118.95 . . . no C13 C12 H12 119.01 . . . no C13 C14 H14 118.91 . . . no C15 C14 H14 119.01 . . . no C17 C18A H18A 109.50 . . . no C17 C18A H18B 109.47 . . . no C17 C18A H18C 109.50 . . . no H18A C18A H18B 109.47 . . . no H18A C18A H18C 109.54 . . . no H18B C18A H18C 109.35 . . . no H18E C18B H18F 109.52 . . . no C17 C18B H18F 109.46 . . . no C17 C18B H18D 109.47 . . . no C17 C18B H18E 109.40 . . . no H18D C18B H18E 109.53 . . . no H18D C18B H18F 109.45 . . . no C17 C19A H19B 109.55 . . . no C17 C19A H19A 109.52 . . . no H19A C19A H19C 109.40 . . . no C17 C19A H19C 109.52 . . . no H19A C19A H19B 109.42 . . . no H19B C19A H19C 109.42 . . . no C17 C19B H19D 109.50 . . . no H19E C19B H19F 109.40 . . . no C17 C19B H19F 109.52 . . . no H19D C19B H19E 109.41 . . . no C17 C19B H19E 109.46 . . . no H19D C19B H19F 109.53 . . . no C17 C20A H20B 109.62 . . . no C17 C20A H20C 109.50 . . . no C17 C20A H20A 109.51 . . . no H20A C20A H20B 109.41 . . . no H20A C20A H20C 109.34 . . . no H20B C20A H20C 109.45 . . . no C17 C20B H20D 109.50 . . . no C17 C20B H20E 109.55 . . . no C17 C20B H20F 109.49 . . . no H20E C20B H20F 109.40 . . . no H20D C20B H20E 109.42 . . . no H20D C20B H20F 109.47 . . . no C23 C22 H22 119.23 . . . no C21 C22 H22 119.24 . . . no C23 C24 H24 119.07 . . . no C25 C24 H24 118.93 . . . no H28B C28A H28C 109.47 . . . no C27 C28A H28A 109.46 . . . no C27 C28A H28B 109.60 . . . no C27 C28A H28C 109.43 . . . no H28A C28A H28B 109.43 . . . no H28A C28A H28C 109.43 . . . no C27 C28B H28F 109.47 . . . no H28D C28B H28E 109.49 . . . no H28D C28B H28F 109.40 . . . no H28E C28B H28F 109.41 . . . no C27 C28B H28D 109.50 . . . no C27 C28B H28E 109.56 . . . no H29A C29A H29C 109.37 . . . no H29B C29A H29C 109.63 . . . no C27 C29A H29A 109.38 . . . no C27 C29A H29B 109.52 . . . no C27 C29A H29C 109.48 . . . no H29A C29A H29B 109.45 . . . no C27 C29B H29E 109.53 . . . no C27 C29B H29D 109.46 . . . no H29D C29B H29F 109.35 . . . no C27 C29B H29F 109.50 . . . no H29D C29B H29E 109.49 . . . no H29E C29B H29F 109.50 . . . no C27 C30A H30A 109.51 . . . no H30B C30A H30C 109.45 . . . no H30A C30A H30C 109.47 . . . no C27 C30A H30B 109.45 . . . no C27 C30A H30C 109.54 . . . no H30A C30A H30B 109.41 . . . no C27 C30B H30F 109.48 . . . no H30D C30B H30E 109.49 . . . no H30D C30B H30F 109.52 . . . no C27 C30B H30E 109.42 . . . no C27 C30B H30D 109.47 . . . no H30E C30B H30F 109.45 . . . no C31 C32 H32 118.93 . . . no C33 C32 H32 119.20 . . . no C35 C34 H34 119.11 . . . no C33 C34 H34 119.08 . . . no C37 C38 H38B 109.51 . . . no C37 C38 H38A 109.50 . . . no C37 C38 H38C 109.51 . . . no H38A C38 H38B 109.39 . . . no H38A C38 H38C 109.54 . . . no H38B C38 H38C 109.38 . . . no C37 C39 H39C 109.49 . . . no H39A C39 H39B 109.50 . . . no C37 C39 H39B 109.43 . . . no C37 C39 H39A 109.44 . . . no H39B C39 H39C 109.47 . . . no H39A C39 H39C 109.50 . . . no H40A C40 H40C 109.42 . . . no H40A C40 H40B 109.44 . . . no C37 C40 H40A 109.40 . . . no C37 C40 H40B 109.51 . . . no C37 C40 H40C 109.46 . . . no H40B C40 H40C 109.60 . . . no C43 C42 H42B 109.84 . . . no H42A C42 H42B 108.29 . . . no O41 C42 H42A 109.84 . . . no O41 C42 H42B 109.79 . . . no C43 C42 H42A 109.82 . . . no O44 C43 H43B 109.34 . . . no C42 C43 H43A 109.31 . . . no O44 C43 H43A 109.38 . . . no C42 C43 H43B 109.27 . . . no H43A C43 H43B 108.02 . . . no H45A C45A H45B 107.90 . . . no C46A C45A H45A 109.02 . . . no C46A C45A H45B 108.84 . . . no O44 C45A H45A 108.89 . . . no O44 C45A H45B 108.97 . . . no O44 C45B H45C 110.69 . . . no O44 C45B H45D 110.76 . . . no C46B C45B H45C 110.88 . . . no C46B C45B H45D 110.75 . . . no H45C C45B H45D 108.76 . . . no O47A C46A H46B 108.77 . . . no C45A C46A H46A 108.91 . . . no C45A C46A H46B 108.78 . . . no H46A C46A H46B 107.64 . . . no O47A C46A H46A 108.78 . . . no H46C C46B H46D 108.40 . . . no O47B C46B H46D 110.14 . . . no O47B C46B H46C 110.21 . . . no C45B C46B H46C 110.24 . . . no C45B C46B H46D 110.17 . . . no O47A C48A H48B 109.17 . . . no O47A C48A H48A 109.15 . . . no H48A C48A H48B 107.83 . . . no C49A C48A H48A 109.28 . . . no C49A C48A H48B 109.22 . . . no O47B C48B H48C 109.56 . . . no C49B C48B H48D 109.59 . . . no H48C C48B H48D 107.99 . . . no O47B C48B H48D 109.73 . . . no C49B C48B H48C 109.51 . . . no H49A C49A H49B 107.98 . . . no C48A C49A H49A 109.06 . . . no C48A C49A H49B 109.08 . . . no O50A C49A H49A 109.11 . . . no O50A C49A H49B 109.12 . . . no O50B C49B H49C 109.65 . . . no O50B C49B H49D 109.64 . . . no C48B C49B H49C 109.77 . . . no C48B C49B H49D 109.77 . . . no H49C C49B H49D 108.37 . . . no O50A C51A H51A 108.56 . . . no O50A C51A H51B 108.50 . . . no C52A C51A H51A 108.63 . . . no C52A C51A H51B 108.60 . . . no H51A C51A H51B 107.65 . . . no O50B C51B H51D 108.57 . . . no C52B C51B H51C 108.37 . . . no O50B C51B H51C 108.41 . . . no H51C C51B H51D 107.52 . . . no C52B C51B H51D 108.54 . . . no O53 C52A H52B 109.49 . . . no O53 C52A H52A 109.47 . . . no C51A C52A H52B 109.53 . . . no H52A C52A H52B 108.06 . . . no C51A C52A H52A 109.41 . . . no O53 C52B H52C 109.19 . . . no O53 C52B H52D 109.25 . . . no C51B C52B H52C 109.37 . . . no C51B C52B H52D 109.31 . . . no H52C C52B H52D 108.01 . . . no C55 C54 H54B 108.32 . . . no H54A C54 H54B 107.27 . . . no O53 C54 H54B 108.32 . . . no C55 C54 H54A 108.28 . . . no O53 C54 H54A 108.28 . . . no O56 C55 H55A 109.69 . . . no O56 C55 H55B 109.72 . . . no H55A C55 H55B 108.14 . . . no C54 C55 H55A 109.82 . . . no C54 C55 H55B 109.78 . . . no O61 C62 H62B 109.50 . . . no H62A C62 H62C 109.43 . . . no O61 C62 H62C 109.47 . . . no H62A C62 H62B 109.48 . . . no O61 C62 H62A 109.45 . . . no H62B C62 H62C 109.51 . . . no O71 C72 H72C 109.47 . . . no H72A C72 H72C 109.47 . . . no H72B C72 H72C 109.48 . . . no H72A C72 H72B 109.59 . . . no O71 C72 H72A 109.41 . . . no O71 C72 H72B 109.40 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C35 S1 C1 C2 75.6(3) . . . . no C35 S1 C1 C6 -110.0(3) . . . . no C1 S1 C35 C34 -126.6(3) . . . . no C1 S1 C35 C36 59.5(3) . . . . no C11 S2 C5 C4 -121.1(3) . . . . no C11 S2 C5 C6 62.9(3) . . . . no C5 S2 C11 C12 -121.9(3) . . . . no C5 S2 C11 C16 63.4(3) . . . . no C21 S3 C15 C14 117.8(3) . . . . no C21 S3 C15 C16 -65.2(3) . . . . no C15 S3 C21 C22 107.8(3) . . . . no C15 S3 C21 C26 -70.0(3) . . . . no C31 S4 C25 C24 -52.8(3) . . . . no C31 S4 C25 C26 124.3(3) . . . . no C25 S4 C31 C32 123.9(3) . . . . no C25 S4 C31 C36 -59.6(3) . . . . no C42 O41 C6 C1 -85.7(4) . . . . no C42 O41 C6 C5 95.3(4) . . . . no C6 O41 C42 C43 -178.2(3) . . . . no C45A O44 C43 C42 -176.3(4) . . . . no C43 O44 C45A C46A 172.0(5) . . . . no C48A O47A C46A C45A 61.4(8) . . . . no C46A O47A C48A C49A 158.2(6) . . . . no C51A O50A C49A C48A -169.5(6) . . . . no C49A O50A C51A C52A 88.7(8) . . . . no C54 O53 C52A C51A 160.8(5) . . . . no C52A O53 C54 C55 54.5(7) . . . . no C55 O56 C26 C21 -99.1(3) . . . . no C55 O56 C26 C25 83.7(4) . . . . no C26 O56 C55 C54 168.8(3) . . . . no C62 O61 C16 C11 93.6(4) . . . . no C62 O61 C16 C15 -89.6(3) . . . . no C72 O71 C36 C31 -84.6(4) . . . . no C72 O71 C36 C35 98.8(4) . . . . no C6 C1 C2 C3 0.5(5) . . . . no S1 C1 C6 O41 2.6(5) . . . . no C2 C1 C6 O41 177.1(3) . . . . no C2 C1 C6 C5 -3.9(5) . . . . no S1 C1 C6 C5 -178.4(3) . . . . no S1 C1 C2 C3 174.9(3) . . . . no C1 C2 C3 C7 -173.5(3) . . . . no C1 C2 C3 C4 2.8(5) . . . . no C2 C3 C7 C8 -17.0(5) . . . . no C7 C3 C4 C5 173.8(3) . . . . no C4 C3 C7 C8 166.8(4) . . . . no C2 C3 C7 C9 -136.3(4) . . . . no C2 C3 C7 C10 105.5(4) . . . . no C2 C3 C4 C5 -2.6(5) . . . . no C4 C3 C7 C10 -70.7(4) . . . . no C4 C3 C7 C9 47.5(5) . . . . no C3 C4 C5 C6 -0.8(5) . . . . no C3 C4 C5 S2 -176.7(3) . . . . no C4 C5 C6 O41 -176.9(3) . . . . no S2 C5 C6 O41 -1.1(5) . . . . no S2 C5 C6 C1 179.9(3) . . . . no C4 C5 C6 C1 4.0(5) . . . . no S2 C11 C16 C15 176.2(2) . . . . no C12 C11 C16 O61 178.5(3) . . . . no S2 C11 C12 C13 -174.9(2) . . . . no C16 C11 C12 C13 -0.2(5) . . . . no C12 C11 C16 C15 1.6(4) . . . . no S2 C11 C16 O61 -7.0(4) . . . . no C11 C12 C13 C14 -1.5(5) . . . . no C11 C12 C13 C17 179.6(3) . . . . no C17 C13 C14 C15 -179.3(3) . . . . no C12 C13 C17 C18A -9.2(5) . . . . no C12 C13 C17 C19A -129.9(5) . . . . no C12 C13 C17 C20A 109.4(5) . . . . no C14 C13 C17 C18A 171.9(4) . . . . no C14 C13 C17 C19A 51.2(5) . . . . no C12 C13 C14 C15 1.7(5) . . . . no C14 C13 C17 C20A -69.5(5) . . . . no C13 C14 C15 S3 176.8(3) . . . . no C13 C14 C15 C16 -0.3(5) . . . . no S3 C15 C16 C11 -178.4(2) . . . . no S3 C15 C16 O61 4.8(4) . . . . no C14 C15 C16 O61 -178.2(3) . . . . no C14 C15 C16 C11 -1.4(5) . . . . no S3 C21 C22 C23 -178.0(3) . . . . no S3 C21 C26 O56 -1.2(4) . . . . no S3 C21 C26 C25 176.1(2) . . . . no C22 C21 C26 O56 -179.0(3) . . . . no C22 C21 C26 C25 -1.7(4) . . . . no C26 C21 C22 C23 -0.2(5) . . . . no C21 C22 C23 C24 1.3(5) . . . . no C21 C22 C23 C27 177.9(3) . . . . no C22 C23 C27 C30B 102.9(6) . . . . no C24 C23 C27 C28B 160.5(6) . . . . no C24 C23 C27 C29B 37.5(7) . . . . no C24 C23 C27 C30B -80.7(7) . . . . no C27 C23 C24 C25 -177.1(4) . . . . no C22 C23 C27 C28B -15.9(7) . . . . no C22 C23 C24 C25 -0.5(5) . . . . no C22 C23 C27 C29B -138.9(6) . . . . no C23 C24 C25 S4 175.7(3) . . . . no C23 C24 C25 C26 -1.4(5) . . . . no C24 C25 C26 O56 179.8(3) . . . . no C24 C25 C26 C21 2.5(5) . . . . no S4 C25 C26 O56 2.7(4) . . . . no S4 C25 C26 C21 -174.6(2) . . . . no S4 C31 C36 O71 5.9(5) . . . . no S4 C31 C32 C33 177.3(3) . . . . no C36 C31 C32 C33 0.7(5) . . . . no C32 C31 C36 C35 -1.0(5) . . . . no S4 C31 C36 C35 -177.4(3) . . . . no C32 C31 C36 O71 -177.6(3) . . . . no C31 C32 C33 C37 179.0(3) . . . . no C31 C32 C33 C34 0.3(5) . . . . no C32 C33 C34 C35 -1.0(5) . . . . no C37 C33 C34 C35 -179.7(3) . . . . no C32 C33 C37 C38 -170.6(4) . . . . no C34 C33 C37 C38 8.1(6) . . . . no C34 C33 C37 C39 128.5(4) . . . . no C34 C33 C37 C40 -113.6(4) . . . . no C32 C33 C37 C40 67.7(5) . . . . no C32 C33 C37 C39 -50.2(5) . . . . no C33 C34 C35 C36 0.7(5) . . . . no C33 C34 C35 S1 -173.4(3) . . . . no C34 C35 C36 C31 0.3(5) . . . . no C34 C35 C36 O71 176.9(3) . . . . no S1 C35 C36 O71 -9.3(5) . . . . no S1 C35 C36 C31 174.1(3) . . . . no O41 C42 C43 O44 -68.4(4) . . . . no O44 C45A C46A O47A 60.9(8) . . . . no O47A C48A C49A O50A 179.3(6) . . . . no O50A C51A C52A O53 60.5(9) . . . . no O53 C54 C55 O56 58.3(5) . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 O41 3.023(2) . . no S1 O71 3.054(2) . . no S1 C42 3.435(4) . . no S1 C72 3.666(3) . . no S2 C42 3.599(4) . . no S2 O41 3.003(2) . . no S2 O61 3.025(2) . . no S2 C62 3.554(4) . . no S3 O56 2.997(2) . . no S3 C62 3.520(5) . . no S3 O61 3.041(2) . . no S3 C55 3.684(4) . . no S4 C72 3.456(4) . . no S4 C55 3.458(4) . . no S4 O71 3.062(2) . . no S4 O56 3.024(2) . . no S1 H42A 2.8787 . . no S2 H39C 3.1561 . 4_565 no S2 H62A 3.0229 . 2_655 no S2 H62C 3.0648 . . no S2 H42B 3.1621 . . no S3 H18F 3.0517 . 2_545 no S3 H45C 2.7303 . 1_545 no S3 H19C 2.9655 . 2_545 no S3 H45A 2.8039 . 1_545 no S3 H62B 2.9990 . . no S4 H55B 2.9118 . . no S4 H72B 2.8833 . . no S4 H52C 3.1371 . . no S4 H46A 3.1715 . 3_575 no S4 H48D 3.0764 . 3_575 no O41 S1 3.023(2) . . no O41 S2 3.003(2) . . no O41 O44 2.879(3) . . no O41 O71 3.118(3) . . no O41 C11 3.128(4) . . no O41 C12 3.380(4) . . no O41 C72 3.087(4) . . no O44 O47A 2.904(6) . . no O44 O41 2.879(3) . . no O44 O47B 2.971(8) . . no O47A O44 2.904(6) . . no O47B O44 2.971(8) . . no O50A O53 2.859(7) . . no O50B O53 3.135(8) . . no O53 O50A 2.859(7) . . no O53 O56 2.891(4) . . no O53 O50B 3.135(8) . . no O53 C49B 2.981(9) . . no O56 S3 2.997(2) . . no O56 O53 2.891(4) . . no O56 C14 3.390(4) . . no O56 C15 3.240(4) . . no O56 S4 3.024(2) . . no O61 S3 3.041(2) . . no O61 C4 3.347(4) . . no O61 C5 3.102(4) . . no O61 C22 3.098(4) . . no O61 S2 3.025(2) . . no O61 C21 3.118(4) . . no O71 C1 3.067(4) . . no O71 C25 3.016(4) . . no O71 C6 3.157(4) . . no O71 S4 3.062(2) . . no O71 C26 3.315(4) . . no O71 O41 3.118(3) . . no O71 S1 3.054(2) . . no O41 H72A 2.8337 . . no O41 H72C 2.8698 . . no O44 H72C 2.9061 . . no O47A H49B 2.8601 . 3_575 no O50A H40C 2.8950 . 3_575 no O50B H48C 2.4803 . 3_575 no O53 H49C 2.5390 . . no O53 H49D 2.8656 . . no C1 O71 3.067(4) . . no C4 O61 3.347(4) . . no C5 O61 3.102(4) . . no C6 O71 3.157(4) . . no C11 O41 3.128(4) . . no C12 O41 3.380(4) . . no C14 O56 3.390(4) . . no C15 O56 3.240(4) . . no C21 O61 3.118(4) . . no C22 O61 3.098(4) . . no C24 C36 3.574(5) . . no C25 O71 3.016(4) . . no C26 O71 3.315(4) . . no C30B C51B 3.310(17) . 3_565 no C36 C24 3.574(5) . . no C42 S2 3.599(4) . . no C42 S1 3.435(4) . . no C49B O53 2.981(9) . . no C51B C30B 3.310(17) . 3_565 no C55 S4 3.458(4) . . no C55 S3 3.684(4) . . no C62 S2 3.554(4) . . no C62 S3 3.520(5) . . no C72 S4 3.456(4) . . no C72 S1 3.666(3) . . no C72 O41 3.087(4) . . no C1 H42A 2.9388 . . no C2 H38C 3.0664 . 3_675 no C2 H8C 2.8937 . . no C2 H8B 2.7076 . . no C4 H10B 2.8363 . . no C4 H9C 2.7124 . . no C5 H62A 3.0636 . 2_655 no C5 H42B 3.0161 . . no C8 H2 2.5126 . . no C9 H4 2.7253 . . no C10 H4 3.0917 . . no C11 H39C 2.9270 . 4_565 no C11 H62C 3.0561 . . no C12 H18A 2.7112 . . no C12 H20D 2.6463 . . no C12 H39C 2.8679 . 4_565 no C12 H18D 2.9467 . . no C12 H18B 2.8622 . . no C14 H19E 2.8880 . . no C14 H20C 2.8403 . . no C14 H19B 2.6478 . . no C14 H19D 2.7069 . . no C15 H62B 3.0148 . . no C18A H12 2.5019 . . no C19A H14 2.7522 . . no C19B H14 2.4728 . . no C19B H10A 3.0666 . 1_455 no C20A H14 3.0216 . . no C20B H12 2.7421 . . no C21 H45A 2.9169 . 1_545 no C21 H45C 2.9495 . 1_545 no C21 H55A 3.0293 . . no C22 H28C 2.8237 . . no C22 H45A 3.0192 . 1_545 no C22 H28D 2.5838 . . no C22 H28A 2.6771 . . no C22 H28E 2.9593 . . no C24 H29E 3.0865 . . no C24 H30B 2.7724 . . no C24 H30F 3.0198 . . no C24 H52D 2.9829 . 3_565 no C24 H29B 2.7280 . . no C24 H29F 2.6849 . . no C25 H55B 2.9869 . . no C28A H22 2.4483 . . no C28B H22 2.4615 . . no C28B H9B 3.0617 . . no C28B H39B 3.0467 . 3_665 no C29A H8C 2.9239 . . no C29A H24 2.8766 . . no C29A H9B 2.9909 . . no C29B H24 2.6995 . . no C30A H24 2.8690 . . no C30B H52D 3.0042 . 3_565 no C30B H51C 2.6621 . 3_565 no C31 H49A 2.8583 . 3_575 no C31 H72B 2.9787 . . no C31 H48D 2.6626 . 3_575 no C31 H24 2.8875 . . no C32 H48D 2.7637 . 3_575 no C32 H48A 3.0520 . 3_575 no C32 H40A 2.8127 . . no C32 H39A 2.6223 . . no C34 H38C 2.7122 . . no C34 H38B 2.8092 . . no C36 H49A 2.9525 . 3_575 no C38 H34 2.4803 . . no C39 H32 2.7195 . . no C39 H28B 2.9682 . 3_665 no C39 H28F 2.8308 . 3_665 no C40 H32 2.9992 . . no C42 H28C 3.0734 . 1_565 no C45A H48B 2.7124 . . no C45A H48A 2.8847 . . no C48A H45B 2.5694 . . no C49A H49B 2.9783 . 3_575 no C49A H52B 2.9893 . . no C49B H72B 2.9787 . . no C51B H30F 2.8367 . 3_565 no C51B H30D 2.9274 . 3_565 no C52A H55B 2.8058 . . no C52A H49B 2.8728 . . no C52B H55B 2.5941 . . no C52B H30F 2.9188 . 3_565 no C52B H49C 2.7602 . . no C55 H52D 3.0336 . . no C55 H52B 2.8908 . . no C55 H52A 3.0687 . . no C55 H52C 2.6523 . . no C72 H48B 3.0179 . . no C72 H49C 2.8418 . . no H2 H8B 2.1277 . . no H2 H8C 2.4624 . . no H2 C8 2.5126 . . no H4 C9 2.7253 . . no H4 H10B 2.5834 . . no H4 C10 3.0917 . . no H4 H9C 2.1541 . . no H8A H10A 2.5100 . . no H8A H9A 2.4011 . . no H8B C2 2.7076 . . no H8B H2 2.1277 . . no H8B H10C 2.5586 . . no H8B H51B 2.4775 . 1_655 no H8C H9B 2.4764 . . no H8C H29A 2.5749 . . no H8C H2 2.4624 . . no H8C C29A 2.9239 . . no H8C C2 2.8937 . . no H9A H8A 2.4011 . . no H9A H10A 2.4817 . . no H9B C29A 2.9909 . . no H9B H29A 2.3484 . . no H9B C28B 3.0617 . . no H9B H8C 2.4764 . . no H9B H28E 2.2581 . . no H9C H4 2.1541 . . no H9C H10B 2.4623 . . no H9C C4 2.7124 . . no H10A H8A 2.5100 . . no H10A H9A 2.4817 . . no H10A C19B 3.0666 . 1_655 no H10B H4 2.5834 . . no H10B H9C 2.4623 . . no H10B C4 2.8363 . . no H10C H8B 2.5586 . . no H12 H18B 2.4207 . . no H12 C20B 2.7421 . . no H12 H20D 2.1063 . . no H12 C18A 2.5019 . . no H12 H18A 2.1401 . . no H14 H19B 2.1540 . . no H14 C19A 2.7522 . . no H14 C20A 3.0216 . . no H14 H19D 2.1190 . . no H14 H19E 2.4037 . . no H14 H18C 2.5307 . 2_545 no H14 C19B 2.4728 . . no H14 H20C 2.5005 . . no H18A H12 2.1401 . . no H18A C12 2.7112 . . no H18A H20A 2.4515 . . no H18B H12 2.4207 . . no H18B H19A 2.4576 . . no H18B C12 2.8622 . . no H18C H14 2.5307 . 2_555 no H18C H20B 2.3934 . . no H18C H19C 2.4479 . . no H18D H20D 2.4299 . . no H18D H39A 2.5248 . 4_565 no H18D C12 2.9467 . . no H18E H19D 2.3636 . . no H18E H40A 2.4656 . 4_565 no H18F H19F 2.3178 . . no H18F H20E 2.2700 . . no H18F S3 3.0517 . 2_555 no H19A H40A 2.5211 . 4_565 no H19A H18B 2.4576 . . no H19B H14 2.1540 . . no H19B H20C 2.5005 . . no H19B C14 2.6478 . . no H19C S3 2.9655 . 2_555 no H19C H18C 2.4479 . . no H19C H20B 2.4900 . . no H19D H14 2.1190 . . no H19D H18E 2.3636 . . no H19D C14 2.7069 . . no H19E H14 2.4037 . . no H19E C14 2.8880 . . no H19F H18F 2.3178 . . no H19F H20E 2.5387 . . no H20A H18A 2.4515 . . no H20B H19C 2.4900 . . no H20B H18C 2.3934 . . no H20C C14 2.8403 . . no H20C H19B 2.5005 . . no H20C H14 2.5005 . . no H20D H18D 2.4299 . . no H20D H43A 2.4827 . . no H20D H12 2.1063 . . no H20D C12 2.6463 . . no H20E H19F 2.5387 . . no H20E H18F 2.2700 . . no H20F H45B 2.5907 . . no H20F H48B 2.4483 . . no H22 C28B 2.4615 . . no H22 H28D 1.9483 . . no H22 H28C 2.3376 . . no H22 H28A 2.1125 . . no H22 H28E 2.5744 . . no H22 C28A 2.4483 . . no H24 H29F 2.1455 . . no H24 H29B 2.3196 . . no H24 C29A 2.8766 . . no H24 C30A 2.8690 . . no H24 C31 2.8875 . . no H24 C29B 2.6995 . . no H24 H30B 2.3066 . . no H28A C22 2.6771 . . no H28A H22 2.1125 . . no H28B H30A 2.3053 . . no H28B C39 2.9682 . 3_665 no H28B H39B 2.2930 . 3_665 no H28B H38B 2.4604 . 3_665 no H28C H42A 2.2712 . 1_545 no H28C H30C 2.3961 . . no H28C H22 2.3376 . . no H28C C42 3.0734 . 1_545 no H28C C22 2.8237 . . no H28D H22 1.9483 . . no H28D C22 2.5838 . . no H28E H29E 2.4231 . . no H28E H9B 2.2581 . . no H28E H22 2.5744 . . no H28E C22 2.9593 . . no H28F H29D 2.3500 . . no H28F H30E 2.5596 . . no H28F C39 2.8308 . 3_665 no H28F H39B 2.1564 . 3_665 no H29A H8C 2.5749 . . no H29A H9B 2.3484 . . no H29B H30B 2.3975 . . no H29B C24 2.7280 . . no H29B H24 2.3196 . . no H29C H30A 2.5016 . . no H29D H28F 2.3500 . . no H29D H30E 2.4348 . . no H29E H28E 2.4231 . . no H29E C24 3.0865 . . no H29F H30F 2.3920 . . no H29F C24 2.6849 . . no H29F H24 2.1455 . . no H30A H29C 2.5016 . . no H30A H28B 2.3053 . . no H30B C24 2.7724 . . no H30B H24 2.3066 . . no H30B H29B 2.3975 . . no H30C H28C 2.3961 . . no H30D H51C 2.0786 . 3_565 no H30D C51B 2.9274 . 3_565 no H30E H28F 2.5596 . . no H30E H29D 2.4348 . . no H30F H29F 2.3920 . . no H30F C51B 2.8367 . 3_565 no H30F C24 3.0198 . . no H30F H51C 2.4515 . 3_565 no H30F H52D 2.2308 . 3_565 no H30F C52B 2.9188 . 3_565 no H32 C39 2.7195 . . no H32 H39A 2.1158 . . no H32 H40A 2.4602 . . no H32 C40 2.9992 . . no H34 H38B 2.3552 . . no H34 H38C 2.1496 . . no H34 C38 2.4803 . . no H38A H39C 2.5032 . . no H38A H40B 2.4873 . . no H38A H62C 2.3757 . 4_564 no H38B C34 2.8092 . . no H38B H34 2.3552 . . no H38B H28B 2.4604 . 3_665 no H38B H39B 2.4956 . . no H38C C34 2.7122 . . no H38C H34 2.1496 . . no H38C C2 3.0664 . 3_675 no H38C H40C 2.5119 . . no H39A C32 2.6223 . . no H39A H40A 2.5000 . . no H39A H18D 2.5248 . 4_564 no H39A H32 2.1158 . . no H39B C28B 3.0467 . 3_665 no H39B H28F 2.1564 . 3_665 no H39B H38B 2.4956 . . no H39B H28B 2.2930 . 3_665 no H39C H38A 2.5032 . . no H39C H40B 2.4954 . . no H39C C11 2.9270 . 4_564 no H39C C12 2.8679 . 4_564 no H39C S2 3.1561 . 4_564 no H40A C32 2.8127 . . no H40A H39A 2.5000 . . no H40A H19A 2.5211 . 4_564 no H40A H32 2.4602 . . no H40A H18E 2.4656 . 4_564 no H40B H39C 2.4954 . . no H40B H38A 2.4873 . . no H40C H38C 2.5119 . . no H40C O50A 2.8950 . 3_575 no H42A C1 2.9388 . . no H42A H28C 2.2712 . 1_565 no H42A S1 2.8787 . . no H42B C5 3.0161 . . no H42B S2 3.1621 . . no H43A H45B 2.5237 . . no H43A H20D 2.4827 . . no H43A H45D 2.0991 . . no H43B H45A 2.3538 . . no H43B H45C 2.3930 . . no H45A C22 3.0192 . 1_565 no H45A H43B 2.3538 . . no H45A C21 2.9169 . 1_565 no H45A S3 2.8039 . 1_565 no H45B H48A 2.4485 . . no H45B H48B 2.2427 . . no H45B H43A 2.5237 . . no H45B C48A 2.5694 . . no H45B H20F 2.5907 . . no H45C S3 2.7303 . 1_565 no H45C H43B 2.3930 . . no H45C C21 2.9495 . 1_565 no H45D H43A 2.0991 . . no H46A H55A 2.4958 . 1_565 no H46A H48A 2.1938 . . no H46A S4 3.1715 . 3_575 no H46C H48D 2.5486 . . no H46D H48D 2.5718 . . no H46D H48C 2.2442 . . no H48A H45B 2.4485 . . no H48A H46A 2.1938 . . no H48A C45A 2.8847 . . no H48A C32 3.0520 . 3_575 no H48B C72 3.0179 . . no H48B C45A 2.7124 . . no H48B H20F 2.4483 . . no H48B H45B 2.2427 . . no H48C O50B 2.4803 . 3_575 no H48C H48C 2.5793 . 3_575 no H48C H46D 2.2442 . . no H48D S4 3.0764 . 3_575 no H48D H46C 2.5486 . . no H48D H46D 2.5718 . . no H48D C32 2.7637 . 3_575 no H48D C31 2.6626 . 3_575 no H49A C31 2.8583 . 3_575 no H49A C36 2.9525 . 3_575 no H49A H51A 2.3302 . . no H49B H52B 2.3991 . . no H49B C52A 2.8728 . . no H49B H51A 2.4325 . . no H49B C49A 2.9783 . 3_575 no H49B H49B 2.4716 . 3_575 no H49B H72B 2.4766 . . no H49B O47A 2.8601 . 3_575 no H49C O53 2.5390 . . no H49C H72B 2.1677 . . no H49C C52B 2.7602 . . no H49C C72 2.8418 . . no H49D O53 2.8656 . . no H49D H51D 2.2794 . . no H51A H49B 2.4325 . . no H51A H49A 2.3302 . . no H51B H8B 2.4775 . 1_455 no H51C C30B 2.6621 . 3_565 no H51C H30D 2.0786 . 3_565 no H51C H30F 2.4515 . 3_565 no H51D H49D 2.2794 . . no H52A C55 3.0687 . . no H52A H54A 2.4699 . . no H52B C55 2.8908 . . no H52B C49A 2.9893 . . no H52B H49B 2.3991 . . no H52B H55B 2.5745 . . no H52C H55B 2.1350 . . no H52C S4 3.1371 . . no H52C C55 2.6523 . . no H52D C55 3.0336 . . no H52D H54A 2.1840 . . no H52D C24 2.9829 . 3_565 no H52D C30B 3.0042 . 3_565 no H52D H30F 2.2308 . 3_565 no H54A H52D 2.1840 . . no H54A H52A 2.4699 . . no H55A C21 3.0293 . . no H55A H46A 2.4958 . 1_545 no H55B C52B 2.5941 . . no H55B H52C 2.1350 . . no H55B H52B 2.5745 . . no H55B S4 2.9118 . . no H55B C25 2.9869 . . no H55B C52A 2.8058 . . no H62A S2 3.0229 . 2_645 no H62A C5 3.0636 . 2_645 no H62B C15 3.0148 . . no H62B S3 2.9990 . . no H62C C11 3.0561 . . no H62C H38A 2.3757 . 4_565 no H62C S2 3.0648 . . no H72A O41 2.8337 . . no H72B H49C 2.1677 . . no H72B C31 2.9787 . . no H72B H49B 2.4766 . . no H72B S4 2.8833 . . no H72B C49B 2.9787 . . no H72C O41 2.8698 . . no H72C O44 2.9061 . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C45A H45A S3 0.9900 2.8000 3.772(8) 166.00 1_565 yes #=============================================================================== data_18b #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H74 O7 S4' _chemical_formula_structural ? _chemical_formula_sum 'C62 H74 O7 S4' _chemical_formula_iupac ? _chemical_formula_weight 1059.49 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.986(2) _cell_length_b 14.416(2) _cell_length_c 33.061(6) _cell_angle_alpha 92.229(16) _cell_angle_beta 91.131(14) _cell_angle_gamma 99.872(10) _cell_volume 6559.8(18) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 1328 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 25.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.070 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.073 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2264 _exptl_absorpt_coefficient_mu 0.190 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none # Example: '(North, Phillips & Mathews, 1968)' _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 74737 _diffrn_reflns_av_R_equivalents 0.1240 _diffrn_reflns_av_sigmaI/netI 0.1494 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.23 _diffrn_reflns_theta_max 21.97 _diffrn_reflns_theta_full 21.97 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 15964 # number of reflections > n sig(I) _reflns_number_gt 7675 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.1710P)^2^] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 15964 _refine_ls_number_parameters 1211 _refine_ls_number_restraints 167 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1868 _refine_ls_R_factor_gt 0.1007 _refine_ls_wR_factor_ref 0.3031 _refine_ls_wR_factor_gt 0.2656 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.035 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.928 _refine_diff_density_min -0.596 _refine_diff_density_rms 0.084 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags S101 S Uani 0.00929(15) 0.18031(14) 0.19870(6) 1.000 0.0389(8) . . S102 S Uani 0.03817(16) 0.17300(19) 0.03226(6) 1.000 0.0588(10) . . S103 S Uani 0.42884(18) 0.3258(2) 0.05231(7) 1.000 0.0750(13) . . S104 S Uani 0.40087(15) 0.32092(15) 0.21881(6) 1.000 0.0406(8) . . O141 O Uani 0.0747(4) 0.2540(4) 0.11769(16) 1.000 0.055(2) . . O144 O Uani -0.0075(8) 0.4751(5) 0.1283(3) 1.000 0.188(5) . . O147 O Uani 0.1214(8) 0.6578(7) 0.1512(3) 1.000 0.188(5) . . O150 O Uani 0.2967(6) 0.6047(5) 0.1364(2) 1.000 0.135(4) . . O153 O Uani 0.3419(4) 0.3603(4) 0.13328(17) 1.000 0.066(3) . . O161 O Uani 0.2149(4) 0.3295(5) 0.03853(15) 1.000 0.061(3) . . O171 O Uani 0.1871(3) 0.3316(4) 0.21168(14) 1.000 0.0366(19) . . C101 C Uani -0.0179(5) 0.1228(5) 0.1496(2) 1.000 0.033(3) . . C102 C Uani -0.0743(6) 0.0343(6) 0.1468(2) 1.000 0.037(3) . . C103 C Uani -0.0976(6) -0.0147(6) 0.1102(3) 1.000 0.042(3) . . C104 C Uani -0.0631(6) 0.0310(7) 0.0756(3) 1.000 0.049(4) . . C105 C Uani -0.0068(6) 0.1194(6) 0.0777(2) 1.000 0.043(3) . . C106 C Uani 0.0177(6) 0.1695(6) 0.1146(2) 1.000 0.037(3) . . C107 C Uani -0.1539(5) -0.1149(5) 0.1064(2) 1.000 0.050(4) . . C108 C Uiso -0.1674(13) -0.1570(14) 0.1473(3) 0.510 0.085(7) . . C109 C Uiso -0.0881(13) -0.1705(14) 0.0814(5) 0.510 0.083(8) . . C110 C Uiso -0.2507(10) -0.1223(19) 0.0830(5) 0.510 0.089(8) . . C111 C Uani 0.1618(7) 0.1634(8) 0.0378(2) 1.000 0.051(4) . . C112 C Uani 0.1857(7) 0.0717(8) 0.0396(2) 1.000 0.062(4) . . C113 C Uani 0.2814(9) 0.0560(9) 0.0438(3) 1.000 0.069(5) . . C114 C Uani 0.3531(8) 0.1367(10) 0.0471(3) 1.000 0.071(5) . . C115 C Uani 0.3316(7) 0.2284(8) 0.0466(2) 1.000 0.059(4) . . C116 C Uani 0.2364(7) 0.2379(9) 0.0409(2) 1.000 0.054(4) . . C117 C Uani 0.3086(9) -0.0420(9) 0.0414(3) 1.000 0.084(5) . . C118 C Uani 0.4041(10) -0.0441(10) 0.0602(4) 1.000 0.147(8) . . C119 C Uani 0.3082(11) -0.0754(9) -0.0017(4) 1.000 0.147(8) . . C120 C Uani 0.2307(11) -0.1101(10) 0.0648(4) 1.000 0.148(8) . . C121 C Uani 0.4755(6) 0.3033(6) 0.1016(3) 1.000 0.050(4) . . C122 C Uani 0.5618(6) 0.2654(6) 0.1040(3) 1.000 0.047(3) . . C123 C Uani 0.5972(5) 0.2415(5) 0.1411(2) 1.000 0.037(3) . . C124 C Uani 0.5449(6) 0.2613(5) 0.1758(2) 1.000 0.039(3) . . C125 C Uani 0.4626(6) 0.2992(5) 0.1736(2) 1.000 0.038(3) . . C126 C Uani 0.4269(6) 0.3214(6) 0.1355(3) 1.000 0.051(4) . . C127 C Uani 0.6878(6) 0.1980(6) 0.1447(2) 1.000 0.048(3) . . C128 C Uani 0.7422(6) 0.1973(7) 0.1044(2) 1.000 0.067(4) . . C129 C Uani 0.7592(6) 0.2498(6) 0.1772(2) 1.000 0.058(4) . . C130 C Uani 0.6552(7) 0.0957(6) 0.1580(3) 1.000 0.064(4) . . C131 C Uani 0.3034(6) 0.2244(6) 0.2133(2) 1.000 0.036(3) . . C132 C Uani 0.3209(6) 0.1330(6) 0.2123(2) 1.000 0.031(3) . . C133 C Uani 0.2477(7) 0.0554(5) 0.2076(2) 1.000 0.035(3) . . C134 C Uani 0.1532(6) 0.0717(5) 0.2035(2) 1.000 0.033(3) . . C135 C Uani 0.1323(6) 0.1624(6) 0.2047(2) 1.000 0.033(3) . . C136 C Uani 0.2070(6) 0.2396(6) 0.2098(2) 1.000 0.035(3) . . C137 C Uani 0.2697(5) -0.0460(5) 0.2093(2) 1.000 0.058(4) . . C138 C Uiso 0.1907(11) -0.1128(14) 0.1854(4) 0.510 0.066(7) . . C139 C Uiso 0.3700(8) -0.0586(14) 0.1946(4) 0.510 0.066(6) . . C140 C Uiso 0.2644(11) -0.0714(14) 0.2546(3) 0.510 0.065(6) . . C142 C Uani 0.0326(9) 0.3389(6) 0.1089(4) 1.000 0.122(5) . . C143 C Uani 0.0128(11) 0.3866(8) 0.1444(4) 1.000 0.152(6) . . C145 C Uani -0.0186(11) 0.5407(7) 0.1628(4) 1.000 0.214(7) . . C146 C Uani 0.0144(10) 0.6405(8) 0.1528(5) 1.000 0.219(7) . . C148 C Uani 0.1402(8) 0.6478(7) 0.1108(3) 1.000 0.106(5) . . C149 C Uani 0.2540(9) 0.6636(8) 0.1102(4) 1.000 0.160(6) . . C151 C Uani 0.2768(8) 0.5057(7) 0.1294(4) 1.000 0.112(5) . . C152 C Uani 0.3629(7) 0.4632(7) 0.1347(4) 1.000 0.107(5) . . C162 C Uiso 0.2275(16) 0.3790(11) -0.0007(6) 0.551(6) 0.062(6) . . C163 C Uiso 0.2038(10) 0.4802(6) 0.0028(4) 0.551(6) 0.056(3) . G C164 C Uiso 0.2794(7) 0.5510(8) -0.0068(3) 0.551(6) 0.078(4) . G C165 C Uiso 0.2640(8) 0.6436(7) -0.0085(3) 0.551(6) 0.081(4) . G C166 C Uiso 0.1730(10) 0.6652(7) -0.0006(4) 0.551(6) 0.076(5) . G C167 C Uiso 0.0973(8) 0.5944(10) 0.0090(4) 0.551(6) 0.128(7) . G C168 C Uiso 0.1127(8) 0.5018(9) 0.0107(4) 0.551(6) 0.109(6) . G C172 C Uani 0.1749(6) 0.3655(5) 0.25250(19) 1.000 0.046(3) . G C173 C Uiso 0.1505(9) 0.4557(7) 0.2510(3) 0.503(6) 0.039(2) . G C174 C Uiso 0.2152(7) 0.5331(9) 0.2670(4) 0.503(6) 0.069(4) . G C175 C Uiso 0.1882(8) 0.6215(7) 0.2692(3) 0.503(6) 0.066(4) . G C176 C Uiso 0.0964(9) 0.6325(7) 0.2555(4) 0.503(6) 0.065(4) . G C177 C Uiso 0.0317(7) 0.5552(9) 0.2394(4) 0.503(6) 0.079(5) . G C178 C Uiso 0.0587(8) 0.4668(7) 0.2372(3) 0.503(6) 0.061(4) . G C239 C Uiso 0.3519(10) -0.0472(14) 0.1787(5) 0.490 0.0660 . . C240 C Uiso 0.3070(13) -0.0681(15) 0.2509(3) 0.490 0.0650 . . C262 C Uiso 0.224(2) 0.3411(17) -0.0047(7) 0.449(6) 0.0620 . . C263 C Uiso 0.2041(10) 0.4414(8) -0.00758(19) 0.449(6) 0.056(3) . G C264 C Uiso 0.1692(10) 0.4643(8) -0.04489(19) 0.449(6) 0.078(4) . G C265 C Uiso 0.1523(7) 0.5552(9) -0.0507(2) 0.449(6) 0.081(4) . G C266 C Uiso 0.1704(11) 0.6231(8) -0.0192(2) 0.449(6) 0.076(5) . G C267 C Uiso 0.2053(10) 0.6002(7) 0.0181(2) 0.449(6) 0.128(7) . G C268 C Uiso 0.2222(6) 0.5094(7) 0.0239(2) 0.449(6) 0.109(6) . G C273 C Uiso 0.1581(9) 0.4694(6) 0.2527(4) 0.497(6) 0.039(2) . G C274 C Uiso 0.2292(8) 0.5362(8) 0.2366(4) 0.497(6) 0.069(4) . G C208 C Uiso -0.2113(14) -0.1401(15) 0.1445(4) 0.490 0.0850 . . C209 C Uiso -0.0849(13) -0.1828(14) 0.0971(6) 0.490 0.0830 . . C210 C Uiso -0.2291(13) -0.120(2) 0.0709(5) 0.490 0.0890 . . C238 C Uiso 0.1826(11) -0.1209(15) 0.1958(6) 0.490 0.0660 . . C278 C Uiso 0.0800(8) 0.4976(8) 0.2721(4) 0.497(6) 0.061(4) . G C275 C Uiso 0.2221(8) 0.6312(8) 0.2399(4) 0.497(6) 0.066(4) . G C276 C Uiso 0.1440(9) 0.6594(6) 0.2593(4) 0.497(6) 0.065(4) . G C277 C Uiso 0.0729(8) 0.5926(9) 0.2755(4) 0.497(6) 0.079(5) . G S1 S Uani 0.56304(14) 0.08820(14) 0.27773(6) 1.000 0.0360(7) . . S2 S Uani 0.51779(14) 0.03418(13) 0.44051(6) 1.000 0.0354(8) . . S3 S Uani 0.89890(15) 0.20253(14) 0.47340(6) 1.000 0.0419(8) . . S4 S Uani 0.95118(15) 0.23220(15) 0.30856(6) 1.000 0.0467(9) . . O41 O Uani 0.6143(4) 0.0314(4) 0.36114(15) 1.000 0.052(3) . . O44 O Uani 0.6841(4) -0.1940(4) 0.35387(18) 1.000 0.066(3) . . O47 O Uani 0.8794(4) -0.1858(4) 0.39840(17) 1.000 0.055(2) . . O50 O Uani 1.0415(5) -0.0343(4) 0.39638(19) 1.000 0.076(3) . . O54 O Uani 0.8798(4) 0.1381(4) 0.38541(15) 1.000 0.040(2) . . O61 O Uani 0.7302(3) 0.0403(3) 0.46194(13) 1.000 0.0320(17) . . O71 O Uani 0.7756(3) 0.0798(3) 0.29417(13) 1.000 0.0297(17) . . C1 C Uani 0.4962(6) 0.0961(5) 0.3230(2) 1.000 0.034(3) . . C2 C Uani 0.4115(5) 0.1344(5) 0.3221(2) 1.000 0.028(3) . . C3 C Uani 0.3557(5) 0.1402(5) 0.3560(2) 1.000 0.031(3) . . C4 C Uani 0.3902(6) 0.1059(5) 0.3915(2) 1.000 0.031(3) . . C5 C Uani 0.4732(5) 0.0682(5) 0.3939(2) 1.000 0.029(3) . . C6 C Uani 0.5264(6) 0.0623(5) 0.3590(3) 1.000 0.038(3) . . C7 C Uani 0.2670(5) 0.1877(5) 0.3541(2) 1.000 0.035(3) . . C8 C Uani 0.1957(6) 0.1389(6) 0.3200(2) 1.000 0.048(3) . . C9 C Uani 0.2127(6) 0.1851(6) 0.3939(2) 1.000 0.053(3) . . C10 C Uani 0.2975(6) 0.2925(6) 0.3441(2) 1.000 0.053(4) . . C11 C Uani 0.6064(6) 0.1365(5) 0.4499(2) 1.000 0.032(3) . . C12 C Uani 0.5847(6) 0.2258(5) 0.4460(2) 1.000 0.039(3) . . C13 C Uani 0.6525(7) 0.3069(5) 0.4504(2) 1.000 0.040(3) . . C14 C Uani 0.7473(7) 0.2955(6) 0.4602(2) 1.000 0.049(3) . . C15 C Uani 0.7742(6) 0.2100(6) 0.4645(2) 1.000 0.039(3) . . C16 C Uani 0.7041(6) 0.1300(5) 0.4599(2) 1.000 0.030(3) . . C17 C Uani 0.6240(5) 0.4051(5) 0.4469(2) 1.000 0.068(4) . . C18A C Uiso 0.5183(7) 0.4000(12) 0.4336(4) 0.510 0.050(5) . . C19A C Uiso 0.6360(11) 0.4502(15) 0.4905(3) 0.510 0.077(7) . . C20A C Uiso 0.6942(11) 0.4627(16) 0.4197(5) 0.510 0.082(7) . . C21 C Uani 0.9485(5) 0.2662(5) 0.4317(2) 1.000 0.034(3) . . C22 C Uani 1.0007(6) 0.3558(6) 0.4368(3) 1.000 0.046(3) . . C23 C Uani 1.0407(6) 0.4079(6) 0.4058(3) 1.000 0.046(4) . . C24 C Uani 1.0241(6) 0.3692(6) 0.3678(3) 1.000 0.049(4) . . C25 C Uani 0.9721(6) 0.2782(6) 0.3593(3) 1.000 0.043(3) . . C26 C Uani 0.9363(5) 0.2263(6) 0.3922(3) 1.000 0.040(3) . . C27 C Uani 1.0998(6) 0.5094(6) 0.4114(3) 1.000 0.077(4) . . C28A C Uiso 1.0529(14) 0.5555(16) 0.4472(4) 0.510 0.108(9) . . C29A C Uiso 1.1042(14) 0.5718(15) 0.3758(4) 0.510 0.099(8) . . C30A C Uiso 1.2016(11) 0.4963(17) 0.4254(6) 0.510 0.126(10) . . C31 C Uani 0.8280(5) 0.2484(6) 0.3000(2) 1.000 0.036(3) . . C32 C Uani 0.8068(6) 0.3387(6) 0.2991(2) 1.000 0.042(3) . . C33 C Uani 0.7147(7) 0.3548(5) 0.2909(2) 1.000 0.042(3) . . C34 C Uani 0.6414(5) 0.2774(5) 0.2855(2) 1.000 0.031(3) . . C35 C Uani 0.6604(6) 0.1846(5) 0.2865(2) 1.000 0.029(3) . . C36 C Uani 0.7551(6) 0.1701(5) 0.2938(2) 1.000 0.029(3) . . C37 C Uani 0.6917(6) 0.4563(5) 0.2857(2) 1.000 0.064(4) . . C38A C Uiso 0.5986(9) 0.4621(13) 0.3114(4) 0.510 0.063(6) . . C39A C Uiso 0.6645(10) 0.4684(11) 0.2420(3) 0.510 0.046(5) . . C40A C Uiso 0.7713(10) 0.5354(12) 0.3017(4) 0.510 0.049(6) . . C42 C Uani 0.6076(6) -0.0693(5) 0.3539(3) 1.000 0.061(4) . . C43 C Uani 0.6982(6) -0.0960(6) 0.3656(3) 1.000 0.070(5) . . C45 C Uani 0.7134(6) -0.2535(6) 0.3837(3) 1.000 0.060(4) . . C46 C Uani 0.8162(6) -0.2680(6) 0.3808(3) 1.000 0.067(4) . . C48 C Uani 0.9722(6) -0.2043(6) 0.3974(3) 1.000 0.076(5) . . C49 C Uani 1.0395(7) -0.1185(6) 0.4183(3) 1.000 0.070(4) . . C51 C Uani 0.9725(7) 0.0244(6) 0.4092(3) 1.000 0.068(4) . . C52 C Uani 0.9362(6) 0.0663(6) 0.3735(2) 1.000 0.058(4) . . C62 C Uani 0.7295(6) 0.0057(5) 0.5023(2) 1.000 0.044(3) . . C63 C Uani 0.7413(6) -0.0965(5) 0.4996(2) 1.000 0.031(3) . . C64 C Uani 0.6591(6) -0.1653(6) 0.4964(2) 1.000 0.045(4) . . C65 C Uani 0.6712(8) -0.2608(6) 0.4932(2) 1.000 0.055(4) . . C66 C Uani 0.7599(9) -0.2835(7) 0.4951(3) 1.000 0.059(4) . . C67 C Uani 0.8402(7) -0.2142(8) 0.4984(3) 1.000 0.058(4) . . C68 C Uani 0.8290(7) -0.1199(7) 0.5006(2) 1.000 0.045(4) . . C72 C Uani 0.7945(6) 0.0431(5) 0.2549(2) 1.000 0.044(3) . . C73 C Uani 0.8309(8) -0.0480(6) 0.2585(2) 1.000 0.046(4) . . C74 C Uani 0.7682(9) -0.1311(7) 0.2518(3) 1.000 0.070(5) . . C75 C Uani 0.8031(12) -0.2164(8) 0.2553(3) 1.000 0.092(6) . . C76 C Uani 0.8964(15) -0.2149(12) 0.2662(4) 1.000 0.116(9) . . C77 C Uani 0.9577(10) -0.1315(12) 0.2741(4) 1.000 0.096(6) . . C78 C Uani 0.9239(8) -0.0500(7) 0.2697(3) 1.000 0.064(4) . . C29B C Uiso 1.0557(16) 0.5731(15) 0.3824(5) 0.490 0.0990 . . C30B C Uiso 1.2023(11) 0.5031(17) 0.3965(6) 0.490 0.1260 . . C38B C Uiso 0.5899(8) 0.4748(14) 0.2932(5) 0.490 0.0630 . . C39B C Uiso 0.7168(12) 0.4744(12) 0.2408(3) 0.490 0.0460 . . C40B C Uiso 0.7651(11) 0.5236(13) 0.3125(5) 0.490 0.0490 . . C19B C Uiso 0.5961(14) 0.4457(16) 0.4871(4) 0.490 0.0770 . . C20B C Uiso 0.7117(11) 0.4726(16) 0.4309(6) 0.490 0.0820 . . C28B C Uiso 1.1049(17) 0.5488(16) 0.4542(4) 0.490 0.1080 . . C18B C Uiso 0.5395(9) 0.3965(13) 0.4160(4) 0.490 0.0500 . . H102 H Uiso -0.07890 0.00020 0.04980 1.000 0.0580 calc R H103 H Uiso -0.22060 -0.21100 0.14560 0.510 0.1270 calc R H104 H Uiso -0.18290 -0.10950 0.16700 0.510 0.1270 calc R H101 H Uiso -0.09800 0.00610 0.17100 1.000 0.0440 calc R H109 H Uiso -0.29090 -0.18360 0.08720 0.510 0.1330 calc R H110 H Uiso -0.23850 -0.11590 0.05410 0.510 0.1330 calc R H111 H Uiso -0.28460 -0.07190 0.09270 0.510 0.1330 calc R H105 H Uiso -0.10740 -0.17790 0.15600 0.510 0.1270 calc R H106 H Uiso -0.11240 -0.23820 0.08270 0.510 0.1250 calc R H107 H Uiso -0.02150 -0.15600 0.09250 0.510 0.1250 calc R H108 H Uiso -0.08900 -0.15240 0.05320 0.510 0.1250 calc R H131 H Uiso 0.71220 0.06520 0.16110 1.000 0.0970 calc R H132 H Uiso 0.61060 0.06040 0.13740 1.000 0.0970 calc R H133 H Uiso 0.62230 0.09690 0.18390 1.000 0.0970 calc R H134 H Uiso 0.38610 0.12300 0.21500 1.000 0.0360 calc R H135 H Uiso 0.10160 0.01960 0.19980 1.000 0.0400 calc R H136 H Uiso 0.20460 -0.17710 0.18580 0.510 0.0990 calc R H137 H Uiso 0.18890 -0.09350 0.15730 0.510 0.0990 calc R H138 H Uiso 0.12770 -0.11080 0.19750 0.510 0.0990 calc R H139 H Uiso 0.41780 -0.00290 0.20300 0.510 0.0990 calc R H140 H Uiso 0.36780 -0.06650 0.16500 0.510 0.0990 calc R H141 H Uiso 0.38840 -0.11460 0.20640 0.510 0.0990 calc R H142 H Uiso 0.32140 -0.03650 0.26960 0.510 0.0980 calc R H143 H Uiso 0.26310 -0.13920 0.25680 0.510 0.0980 calc R H144 H Uiso 0.20530 -0.05440 0.26610 0.510 0.0980 calc R H145 H Uiso 0.07870 0.38170 0.09280 1.000 0.1460 calc R H146 H Uiso -0.02810 0.32000 0.09250 1.000 0.1460 calc R H147 H Uiso 0.06940 0.39780 0.16350 1.000 0.1830 calc R H148 H Uiso -0.04420 0.35210 0.15800 1.000 0.1830 calc R H149 H Uiso 0.01970 0.52580 0.18650 1.000 0.2570 calc R H150 H Uiso -0.08770 0.53190 0.17030 1.000 0.2570 calc R H151 H Uiso -0.01420 0.65290 0.12640 1.000 0.2630 calc R H152 H Uiso -0.00690 0.68300 0.17370 1.000 0.2630 calc R H153 H Uiso 0.11440 0.69540 0.09500 1.000 0.1270 calc R H154 H Uiso 0.11160 0.58410 0.09970 1.000 0.1270 calc R H155 H Uiso 0.27420 0.65200 0.08220 1.000 0.1920 calc R H156 H Uiso 0.27970 0.73020 0.11820 1.000 0.1920 calc R H157 H Uiso 0.25020 0.49100 0.10140 1.000 0.1350 calc R H158 H Uiso 0.22680 0.47800 0.14830 1.000 0.1350 calc R H159 H Uiso 0.39480 0.48580 0.16110 1.000 0.1280 calc R H160 H Uiso 0.40910 0.48420 0.11320 1.000 0.1280 calc R H161 H Uiso 0.18450 0.34180 -0.02180 0.551(6) 0.0750 calc R H162 H Uiso 0.29540 0.38220 -0.00930 0.551(6) 0.0750 calc R H163 H Uiso 0.34170 0.53620 -0.01220 0.551(6) 0.0930 calc R H164 H Uiso 0.31580 0.69200 -0.01500 0.551(6) 0.0970 calc R H165 H Uiso 0.16240 0.72850 -0.00170 0.551(6) 0.0920 calc R H166 H Uiso 0.03500 0.60920 0.01440 0.551(6) 0.1530 calc R H167 H Uiso 0.06090 0.45340 0.01720 0.551(6) 0.1300 calc R H168 H Uiso 0.12280 0.32240 0.26550 0.503(6) 0.0550 calc R H169 H Uiso 0.23590 0.36830 0.26860 0.503(6) 0.0550 calc R H170 H Uiso 0.27790 0.52550 0.27640 0.503(6) 0.0830 calc R H171 H Uiso 0.23240 0.67430 0.28020 0.503(6) 0.0790 calc R H172 H Uiso 0.07790 0.69300 0.25700 0.503(6) 0.0770 calc R H173 H Uiso -0.03100 0.56280 0.23000 0.503(6) 0.0940 calc R H174 H Uiso 0.01450 0.41390 0.22620 0.503(6) 0.0730 calc R H112 H Uiso 0.13460 0.01890 0.03790 1.000 0.0750 calc R H113 H Uiso 0.41900 0.12920 0.04970 1.000 0.0850 calc R H114 H Uiso 0.45380 -0.00010 0.04690 1.000 0.2210 calc R H115 H Uiso 0.41900 -0.10800 0.05730 1.000 0.2210 calc R H116 H Uiso 0.40340 -0.02570 0.08900 1.000 0.2210 calc R H117 H Uiso 0.35530 -0.03180 -0.01640 1.000 0.2210 calc R H118 H Uiso 0.24330 -0.07820 -0.01380 1.000 0.2210 calc R H119 H Uiso 0.32590 -0.13840 -0.00320 1.000 0.2210 calc R H120 H Uiso 0.24720 -0.17350 0.06380 1.000 0.2210 calc R H121 H Uiso 0.16650 -0.11220 0.05200 1.000 0.2210 calc R H122 H Uiso 0.22990 -0.08700 0.09300 1.000 0.2210 calc R H123 H Uiso 0.59610 0.25610 0.08010 1.000 0.0570 calc R H124 H Uiso 0.56830 0.24740 0.20170 1.000 0.0470 calc R H125 H Uiso 0.80010 0.16840 0.10830 1.000 0.1010 calc R H126 H Uiso 0.76150 0.26210 0.09600 1.000 0.1010 calc R H127 H Uiso 0.69930 0.16080 0.08350 1.000 0.1010 calc R H128 H Uiso 0.81630 0.21900 0.17900 1.000 0.0860 calc R H129 H Uiso 0.72760 0.24820 0.20340 1.000 0.0860 calc R H130 H Uiso 0.77940 0.31550 0.17000 1.000 0.0860 calc R H203 H Uiso -0.22820 -0.20870 0.14560 0.490 0.1270 calc R H204 H Uiso -0.27080 -0.11270 0.14380 0.490 0.1270 calc R H205 H Uiso -0.17170 -0.11480 0.16850 0.490 0.1270 calc R H206 H Uiso -0.12220 -0.24600 0.09110 0.490 0.1250 calc R H207 H Uiso -0.04130 -0.18440 0.12060 0.490 0.1250 calc R H208 H Uiso -0.04650 -0.16190 0.07360 0.490 0.1250 calc R H209 H Uiso -0.24310 -0.18510 0.05930 0.490 0.1330 calc R H210 H Uiso -0.20260 -0.07750 0.05010 0.490 0.1330 calc R H211 H Uiso -0.28900 -0.10250 0.08100 0.490 0.1330 calc R H236 H Uiso 0.20050 -0.18360 0.19720 0.490 0.0990 calc R H237 H Uiso 0.16340 -0.11060 0.16790 0.490 0.0990 calc R H238 H Uiso 0.12830 -0.11660 0.21370 0.490 0.0990 calc R H239 H Uiso 0.41240 -0.01020 0.19010 0.490 0.0990 calc R H240 H Uiso 0.33430 -0.01990 0.15350 0.490 0.0990 calc R H241 H Uiso 0.36090 -0.11240 0.17300 0.490 0.0990 calc R H242 H Uiso 0.35270 -0.01350 0.26210 0.490 0.0980 calc R H243 H Uiso 0.34000 -0.12260 0.24830 0.490 0.0980 calc R H244 H Uiso 0.25230 -0.08220 0.26900 0.490 0.0980 calc R H261 H Uiso 0.17450 0.29530 -0.02050 0.449(6) 0.0750 calc R H262 H Uiso 0.28930 0.33530 -0.01390 0.449(6) 0.0750 calc R H263 H Uiso 0.15690 0.41780 -0.06640 0.449(6) 0.0930 calc R H264 H Uiso 0.12850 0.57080 -0.07620 0.449(6) 0.0970 calc R H265 H Uiso 0.15880 0.68520 -0.02320 0.449(6) 0.0920 calc R H266 H Uiso 0.21760 0.64670 0.03960 0.449(6) 0.1530 calc R H267 H Uiso 0.24600 0.49370 0.04940 0.449(6) 0.1300 calc R H268 H Uiso 0.23350 0.36160 0.26920 0.497(6) 0.0550 calc R H269 H Uiso 0.11870 0.32560 0.26440 0.497(6) 0.0550 calc R H270 H Uiso 0.28250 0.51690 0.22330 0.497(6) 0.0830 calc R H271 H Uiso 0.27070 0.67680 0.22880 0.497(6) 0.0790 calc R H272 H Uiso 0.13920 0.72430 0.26160 0.497(6) 0.0770 calc R H273 H Uiso 0.01950 0.61190 0.28880 0.497(6) 0.0940 calc R H274 H Uiso 0.03140 0.45190 0.28320 0.497(6) 0.0730 calc R H10B H Uiso 0.33060 0.29650 0.31820 1.000 0.0800 calc R H10C H Uiso 0.34160 0.32510 0.36550 1.000 0.0800 calc R H10A H Uiso 0.23970 0.32220 0.34220 1.000 0.0800 calc R H9A H Uiso 0.15600 0.21600 0.39080 1.000 0.0790 calc R H9B H Uiso 0.25590 0.21820 0.41550 1.000 0.0790 calc R H9C H Uiso 0.19140 0.11950 0.40090 1.000 0.0790 calc R H2 H Uiso 0.39110 0.15730 0.29730 1.000 0.0340 calc R H4 H Uiso 0.35390 0.10910 0.41530 1.000 0.0380 calc R H8A H Uiso 0.13900 0.17040 0.31850 1.000 0.0720 calc R H8B H Uiso 0.17460 0.07250 0.32580 1.000 0.0720 calc R H8C H Uiso 0.22840 0.14300 0.29400 1.000 0.0720 calc R H20B H Uiso 0.75940 0.47340 0.43220 0.510 0.1230 calc R H20C H Uiso 0.67380 0.52350 0.41560 0.510 0.1230 calc R H22 H Uiso 1.00950 0.38320 0.46350 1.000 0.0550 calc R H24 H Uiso 1.04900 0.40550 0.34580 1.000 0.0590 calc R H28A H Uiso 1.06650 0.52560 0.47230 0.510 0.1620 calc R H28B H Uiso 0.98250 0.54720 0.44240 0.510 0.1620 calc R H28C H Uiso 1.07980 0.62290 0.44970 0.510 0.1620 calc R H29A H Uiso 1.09970 0.53300 0.35060 0.510 0.1480 calc R H29B H Uiso 1.16560 0.61630 0.37700 0.510 0.1480 calc R H29C H Uiso 1.04990 0.60680 0.37660 0.510 0.1480 calc R H30A H Uiso 1.23610 0.47470 0.40230 0.510 0.1890 calc R H30B H Uiso 1.19620 0.44930 0.44620 0.510 0.1890 calc R H30C H Uiso 1.23760 0.55640 0.43660 0.510 0.1890 calc R H32 H Uiso 0.85750 0.39100 0.30440 1.000 0.0510 calc R H34 H Uiso 0.57660 0.28700 0.28110 1.000 0.0370 calc R H38A H Uiso 0.61310 0.45230 0.33990 0.510 0.0940 calc R H38B H Uiso 0.54500 0.41330 0.30140 0.510 0.0940 calc R H38C H Uiso 0.58030 0.52430 0.30900 0.510 0.0940 calc R H39A H Uiso 0.62950 0.40840 0.23020 0.510 0.0690 calc R H39B H Uiso 0.72350 0.48820 0.22680 0.510 0.0690 calc R H39C H Uiso 0.62290 0.51640 0.24060 0.510 0.0690 calc R H40A H Uiso 0.77980 0.53100 0.33100 0.510 0.0740 calc R H40B H Uiso 0.75320 0.59640 0.29590 0.510 0.0740 calc R H40C H Uiso 0.83230 0.52980 0.28840 0.510 0.0740 calc R H42A H Uiso 0.55460 -0.10340 0.36990 1.000 0.0730 calc R H42B H Uiso 0.59290 -0.08630 0.32490 1.000 0.0730 calc R H43A H Uiso 0.75280 -0.06010 0.35110 1.000 0.0840 calc R H43B H Uiso 0.71110 -0.08590 0.39510 1.000 0.0840 calc R H45A H Uiso 0.67030 -0.31570 0.38100 1.000 0.0720 calc R H45B H Uiso 0.70420 -0.22580 0.41090 1.000 0.0720 calc R H46A H Uiso 0.82540 -0.32450 0.39550 1.000 0.0800 calc R H46B H Uiso 0.83220 -0.27800 0.35210 1.000 0.0800 calc R H48A H Uiso 0.99140 -0.21340 0.36910 1.000 0.0910 calc R H48B H Uiso 0.97680 -0.26220 0.41190 1.000 0.0910 calc R H49A H Uiso 1.01670 -0.10790 0.44600 1.000 0.0830 calc R H49B H Uiso 1.10610 -0.13260 0.42070 1.000 0.0830 calc R H51A H Uiso 1.00440 0.07470 0.42870 1.000 0.0810 calc R H51B H Uiso 0.91790 -0.01400 0.42280 1.000 0.0810 calc R H52A H Uiso 0.99170 0.09470 0.35730 1.000 0.0700 calc R H52B H Uiso 0.89520 0.01650 0.35640 1.000 0.0700 calc R H62A H Uiso 0.66750 0.01170 0.51520 1.000 0.0530 calc R H62B H Uiso 0.78330 0.04300 0.51890 1.000 0.0530 calc R H64 H Uiso 0.59610 -0.14890 0.49620 1.000 0.0550 calc R H65 H Uiso 0.61590 -0.30920 0.48980 1.000 0.0660 calc R H66 H Uiso 0.76720 -0.34790 0.49410 1.000 0.0710 calc R H67 H Uiso 0.90330 -0.23030 0.49930 1.000 0.0690 calc R H68 H Uiso 0.88480 -0.07190 0.50280 1.000 0.0540 calc R H72A H Uiso 0.84360 0.08910 0.24170 1.000 0.0520 calc R H72B H Uiso 0.73420 0.03290 0.23800 1.000 0.0520 calc R H74 H Uiso 0.70190 -0.13130 0.24490 1.000 0.0840 calc R H75 H Uiso 0.76090 -0.27480 0.25010 1.000 0.1110 calc R H76 H Uiso 0.92010 -0.27250 0.26840 1.000 0.1390 calc R H77 H Uiso 1.02310 -0.13070 0.28260 1.000 0.1150 calc R H78 H Uiso 0.96720 0.00790 0.27460 1.000 0.0770 calc R H12 H Uiso 0.51920 0.23140 0.44000 1.000 0.0460 calc R H14 H Uiso 0.79550 0.35040 0.46420 1.000 0.0580 calc R H18A H Uiso 0.50930 0.37600 0.40540 0.510 0.0740 calc R H18B H Uiso 0.50120 0.46310 0.43590 0.510 0.0740 calc R H18C H Uiso 0.47650 0.35760 0.45090 0.510 0.0740 calc R H19A H Uiso 0.61410 0.51130 0.49090 0.510 0.1150 calc R H19B H Uiso 0.70440 0.45920 0.49920 0.510 0.1150 calc R H19C H Uiso 0.59690 0.40850 0.50890 0.510 0.1150 calc R H20A H Uiso 0.69500 0.42870 0.39350 0.510 0.1230 calc R H18D H Uiso 0.55450 0.36130 0.39170 0.490 0.0740 calc R H18E H Uiso 0.52980 0.45960 0.40870 0.490 0.0740 calc R H18F H Uiso 0.48020 0.36320 0.42780 0.490 0.0740 calc R H19D H Uiso 0.58340 0.50980 0.48370 0.490 0.1150 calc R H19E H Uiso 0.64940 0.44760 0.50700 0.490 0.1150 calc R H19F H Uiso 0.53760 0.40610 0.49670 0.490 0.1150 calc R H20D H Uiso 0.72490 0.45190 0.40330 0.490 0.1230 calc R H20E H Uiso 0.76890 0.47190 0.44850 0.490 0.1230 calc R H20F H Uiso 0.69710 0.53660 0.43080 0.490 0.1230 calc R H28D H Uiso 1.09450 0.49690 0.47280 0.490 0.1620 calc R H28E H Uiso 1.05450 0.58770 0.45790 0.490 0.1620 calc R H28F H Uiso 1.16890 0.58740 0.45980 0.490 0.1620 calc R H29D H Uiso 1.06830 0.55520 0.35440 0.490 0.1480 calc R H29E H Uiso 1.08520 0.63900 0.38830 0.490 0.1480 calc R H29F H Uiso 0.98550 0.56530 0.38610 0.490 0.1480 calc R H30D H Uiso 1.19820 0.45150 0.37600 0.490 0.1890 calc R H30E H Uiso 1.24350 0.49120 0.41940 0.490 0.1890 calc R H30F H Uiso 1.23040 0.56260 0.38460 0.490 0.1890 calc R H38D H Uiso 0.57540 0.46700 0.32180 0.490 0.0940 calc R H38E H Uiso 0.54310 0.43010 0.27650 0.490 0.0940 calc R H38F H Uiso 0.58540 0.53930 0.28600 0.490 0.0940 calc R H39D H Uiso 0.66560 0.43830 0.22300 0.490 0.0690 calc R H39E H Uiso 0.77890 0.45470 0.23490 0.490 0.0690 calc R H39F H Uiso 0.72170 0.54180 0.23600 0.490 0.0690 calc R H40D H Uiso 0.75950 0.50480 0.34070 0.490 0.0740 calc R H40E H Uiso 0.75200 0.58800 0.31070 0.490 0.0740 calc R H40F H Uiso 0.83090 0.52120 0.30340 0.490 0.0740 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S101 0.0276(13) 0.0556(14) 0.0342(13) -0.0074(10) 0.0029(10) 0.0111(11) S102 0.0353(15) 0.109(2) 0.0345(14) 0.0119(13) -0.0032(11) 0.0176(14) S103 0.0385(17) 0.145(3) 0.0436(16) 0.0339(16) -0.0009(12) 0.0155(17) S104 0.0279(14) 0.0538(14) 0.0404(13) -0.0012(11) 0.0032(10) 0.0088(11) O141 0.041(4) 0.066(4) 0.054(4) 0.017(3) -0.003(3) -0.007(3) O144 0.205(9) 0.072(6) 0.295(12) 0.020(6) -0.038(9) 0.050(7) O147 0.237(11) 0.167(8) 0.128(7) 0.024(7) 0.020(8) -0.065(8) O150 0.154(7) 0.102(6) 0.137(7) 0.087(5) -0.039(6) -0.028(6) O153 0.043(4) 0.106(5) 0.058(4) 0.013(4) 0.006(3) 0.038(4) O161 0.041(4) 0.108(5) 0.035(4) 0.027(4) 0.006(3) 0.014(4) O171 0.028(3) 0.045(4) 0.038(3) 0.001(3) -0.002(3) 0.010(3) C101 0.027(5) 0.033(5) 0.037(5) -0.013(4) -0.012(4) 0.008(4) C102 0.041(6) 0.047(6) 0.026(5) -0.004(4) 0.000(4) 0.018(5) C103 0.050(6) 0.050(6) 0.029(6) -0.005(5) 0.000(5) 0.016(5) C104 0.045(6) 0.063(7) 0.041(6) -0.016(5) -0.006(5) 0.022(5) C105 0.026(5) 0.062(6) 0.042(6) 0.007(5) -0.002(4) 0.011(5) C106 0.027(5) 0.064(6) 0.024(5) -0.001(5) 0.001(4) 0.023(5) C107 0.061(7) 0.047(6) 0.045(6) -0.008(4) -0.006(5) 0.018(5) C111 0.034(6) 0.103(8) 0.020(5) 0.011(5) -0.005(4) 0.025(7) C112 0.057(8) 0.114(9) 0.020(5) 0.000(5) 0.012(5) 0.026(7) C113 0.054(8) 0.121(10) 0.042(6) -0.003(6) 0.005(6) 0.045(8) C114 0.051(8) 0.134(11) 0.036(6) 0.016(7) 0.007(5) 0.035(9) C115 0.032(7) 0.118(9) 0.032(6) 0.018(6) -0.002(4) 0.024(6) C116 0.032(7) 0.104(9) 0.031(5) 0.014(5) -0.007(5) 0.025(7) C117 0.069(9) 0.123(11) 0.068(8) -0.007(7) -0.022(7) 0.045(8) C118 0.104(12) 0.183(15) 0.172(14) -0.026(11) -0.026(11) 0.083(11) C119 0.211(18) 0.156(13) 0.082(10) -0.039(9) 0.013(10) 0.063(12) C120 0.166(16) 0.152(13) 0.155(13) 0.035(11) 0.028(12) 0.103(12) C121 0.031(6) 0.076(7) 0.042(6) 0.010(5) -0.001(5) 0.005(5) C122 0.030(6) 0.070(6) 0.042(6) 0.008(5) 0.008(5) 0.008(5) C123 0.023(5) 0.050(5) 0.041(6) 0.008(4) -0.008(4) 0.013(4) C124 0.039(6) 0.054(6) 0.026(5) -0.007(4) -0.002(4) 0.015(5) C125 0.025(5) 0.048(5) 0.043(6) 0.000(4) 0.005(4) 0.015(4) C126 0.035(6) 0.092(7) 0.031(6) 0.017(5) 0.005(5) 0.018(5) C127 0.042(6) 0.070(7) 0.036(5) -0.007(5) -0.009(5) 0.027(5) C128 0.058(7) 0.129(9) 0.029(5) 0.010(5) 0.009(5) 0.057(6) C129 0.039(6) 0.092(7) 0.047(6) -0.002(5) -0.006(5) 0.028(5) C130 0.061(7) 0.064(7) 0.072(7) 0.009(5) -0.009(5) 0.021(6) C131 0.030(6) 0.050(6) 0.029(5) -0.011(4) 0.009(4) 0.015(5) C132 0.025(5) 0.046(6) 0.026(5) 0.003(4) -0.006(4) 0.021(5) C133 0.044(6) 0.039(6) 0.025(5) -0.008(4) 0.001(4) 0.016(5) C134 0.034(6) 0.037(5) 0.027(5) -0.006(4) -0.003(4) 0.003(4) C135 0.027(5) 0.047(6) 0.026(5) -0.005(4) -0.001(4) 0.015(5) C136 0.024(6) 0.059(6) 0.027(5) 0.010(4) 0.006(4) 0.022(5) C137 0.052(7) 0.049(6) 0.070(7) -0.028(5) -0.002(5) 0.012(5) C142 0.083(8) 0.052(6) 0.223(11) -0.062(7) 0.005(8) 0.005(6) C143 0.156(11) 0.095(8) 0.207(12) 0.008(8) -0.013(10) 0.028(8) C145 0.261(14) 0.079(8) 0.310(15) 0.033(9) 0.019(13) 0.043(11) C146 0.242(12) 0.117(9) 0.285(14) 0.047(10) 0.034(14) -0.016(12) C148 0.192(10) 0.045(6) 0.082(7) 0.000(6) 0.045(8) 0.022(7) C149 0.200(11) 0.122(9) 0.162(10) 0.032(8) -0.015(10) 0.040(10) C151 0.071(8) 0.131(7) 0.142(9) 0.021(8) 0.011(7) 0.032(7) C152 0.075(8) 0.110(7) 0.151(9) 0.081(7) 0.024(7) 0.041(7) C172 0.066(7) 0.042(5) 0.033(5) -0.006(4) 0.017(5) 0.017(5) S1 0.0244(13) 0.0479(13) 0.0329(12) -0.0062(10) 0.0027(10) 0.0003(10) S2 0.0256(13) 0.0395(13) 0.0416(13) 0.0078(10) -0.0047(10) 0.0064(10) S3 0.0261(14) 0.0467(14) 0.0521(14) -0.0004(11) -0.0093(11) 0.0060(11) S4 0.0234(14) 0.0643(16) 0.0522(15) 0.0110(12) -0.0033(11) 0.0058(11) O41 0.034(4) 0.085(5) 0.044(4) 0.012(3) 0.005(3) 0.026(3) O44 0.066(5) 0.068(5) 0.072(4) 0.010(4) -0.014(4) 0.033(4) O47 0.049(4) 0.051(4) 0.068(4) 0.000(3) -0.016(3) 0.020(3) O50 0.077(5) 0.052(4) 0.103(5) 0.008(4) 0.021(4) 0.020(4) O54 0.024(3) 0.043(4) 0.052(4) 0.002(3) 0.003(3) 0.005(3) O61 0.032(3) 0.042(3) 0.025(3) 0.009(2) 0.001(2) 0.013(3) O71 0.033(3) 0.029(3) 0.030(3) 0.002(2) 0.007(2) 0.013(3) C1 0.026(5) 0.047(5) 0.026(5) -0.003(4) -0.008(4) 0.004(4) C2 0.028(5) 0.031(5) 0.027(5) 0.004(4) -0.004(4) 0.007(4) C3 0.026(5) 0.042(5) 0.027(5) 0.003(4) 0.000(4) 0.010(4) C4 0.026(5) 0.034(5) 0.034(5) -0.001(4) 0.009(4) 0.004(4) C5 0.014(5) 0.034(5) 0.036(5) 0.001(4) 0.003(4) 0.000(4) C6 0.019(5) 0.042(5) 0.050(6) 0.006(4) -0.006(5) -0.002(4) C7 0.018(5) 0.051(6) 0.035(5) 0.006(4) 0.005(4) 0.005(4) C8 0.031(6) 0.064(6) 0.049(6) 0.008(5) -0.004(4) 0.008(5) C9 0.046(6) 0.090(7) 0.033(5) 0.005(5) 0.000(4) 0.043(5) C10 0.044(6) 0.068(7) 0.051(6) 0.005(5) -0.014(5) 0.020(5) C11 0.025(5) 0.043(6) 0.027(5) 0.004(4) -0.001(4) 0.007(4) C12 0.035(6) 0.030(5) 0.052(6) -0.001(4) -0.008(4) 0.011(5) C13 0.048(7) 0.018(5) 0.053(6) -0.003(4) 0.001(5) 0.004(5) C14 0.037(6) 0.039(6) 0.066(6) -0.016(5) -0.009(5) 0.002(5) C15 0.037(6) 0.021(5) 0.057(6) -0.012(4) -0.010(4) 0.003(5) C16 0.042(6) 0.030(5) 0.021(4) 0.004(4) 0.004(4) 0.013(5) C17 0.041(6) 0.046(6) 0.111(9) 0.010(6) -0.021(6) -0.009(5) C21 0.016(5) 0.031(5) 0.056(6) -0.002(5) -0.007(4) 0.005(4) C22 0.024(5) 0.049(6) 0.064(7) -0.005(5) -0.009(5) 0.007(5) C23 0.027(6) 0.037(6) 0.075(7) 0.005(6) -0.008(5) 0.006(5) C24 0.033(6) 0.049(6) 0.068(7) 0.016(5) 0.002(5) 0.009(5) C25 0.020(5) 0.038(6) 0.071(7) 0.015(5) 0.002(5) 0.006(4) C26 0.019(5) 0.027(5) 0.072(7) 0.006(5) -0.016(5) -0.001(4) C27 0.045(7) 0.065(7) 0.122(9) -0.018(6) -0.012(6) 0.020(6) C31 0.023(5) 0.045(6) 0.042(5) 0.005(4) 0.002(4) 0.007(5) C32 0.045(7) 0.031(5) 0.048(6) 0.004(4) -0.011(5) -0.002(5) C33 0.049(7) 0.034(5) 0.047(6) -0.013(4) -0.020(5) 0.021(5) C34 0.015(5) 0.048(6) 0.032(5) -0.012(4) -0.009(4) 0.016(4) C35 0.032(6) 0.033(5) 0.026(5) 0.001(4) 0.001(4) 0.016(4) C36 0.019(5) 0.038(5) 0.031(5) 0.002(4) -0.001(4) 0.006(5) C37 0.087(8) 0.038(6) 0.066(7) -0.012(5) -0.015(6) 0.016(5) C42 0.068(8) 0.041(6) 0.071(7) 0.001(5) 0.014(6) -0.002(5) C43 0.034(7) 0.069(8) 0.115(9) 0.000(6) -0.014(6) 0.035(6) C45 0.053(7) 0.050(6) 0.076(7) -0.001(5) 0.003(5) 0.008(5) C46 0.041(7) 0.055(6) 0.104(8) -0.005(6) -0.015(6) 0.013(5) C48 0.058(8) 0.056(7) 0.116(9) -0.017(6) -0.027(6) 0.023(6) C49 0.074(8) 0.051(6) 0.094(8) 0.020(6) -0.001(6) 0.036(6) C51 0.065(8) 0.039(6) 0.102(8) 0.013(6) 0.007(6) 0.013(5) C52 0.059(7) 0.048(6) 0.058(6) 0.022(5) -0.008(5) -0.019(5) C62 0.053(6) 0.053(6) 0.024(5) 0.001(4) 0.000(4) 0.001(5) C63 0.027(6) 0.032(5) 0.035(5) 0.019(4) -0.006(4) 0.003(5) C64 0.036(6) 0.060(7) 0.043(6) 0.006(5) -0.009(4) 0.017(5) C65 0.060(8) 0.042(7) 0.058(6) 0.007(5) -0.001(5) -0.007(5) C66 0.076(9) 0.055(7) 0.051(6) 0.012(5) 0.007(6) 0.025(7) C67 0.038(7) 0.078(8) 0.060(7) 0.005(6) -0.014(5) 0.019(6) C68 0.033(7) 0.061(7) 0.036(5) 0.002(5) 0.000(4) -0.007(5) C72 0.050(6) 0.050(6) 0.035(5) 0.002(4) 0.006(4) 0.017(5) C73 0.065(8) 0.036(6) 0.044(6) 0.006(4) 0.023(5) 0.022(6) C74 0.112(10) 0.047(7) 0.057(7) 0.025(5) 0.015(6) 0.025(7) C75 0.154(14) 0.047(8) 0.078(9) 0.012(6) 0.025(9) 0.019(9) C76 0.173(19) 0.106(13) 0.097(11) 0.015(10) 0.044(12) 0.097(14) C77 0.093(11) 0.122(11) 0.096(10) 0.023(9) 0.028(8) 0.080(10) C78 0.062(8) 0.071(8) 0.069(7) 0.026(5) 0.017(6) 0.036(6) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S101 C101 1.797(7) . . yes S101 C135 1.791(9) . . yes S102 C105 1.792(8) . . yes S102 C111 1.765(10) . . yes S103 C115 1.781(11) . . yes S103 C121 1.805(10) . . yes S104 C125 1.785(7) . . yes S104 C131 1.774(9) . . yes S1 C35 1.782(8) . . yes S1 C1 1.790(7) . . yes S2 C5 1.769(7) . . yes S2 C11 1.769(8) . . yes S3 C21 1.773(7) . . yes S3 C15 1.785(9) . . yes S4 C31 1.796(7) . . yes S4 C25 1.780(10) . . yes O141 C106 1.336(10) . . yes O141 C142 1.482(12) . . yes O144 C145 1.481(15) . . yes O144 C143 1.471(15) . . yes O147 C146 1.477(18) . . yes O147 C148 1.373(14) . . yes O150 C151 1.415(12) . . yes O150 C149 1.428(14) . . yes O153 C126 1.401(10) . . yes O153 C152 1.461(11) . . yes O161 C116 1.408(14) . . yes O161 C162 1.50(2) . . yes O161 C262 1.45(2) . . yes O171 C172 1.441(8) . . yes O171 C136 1.400(10) . . yes O41 C42 1.449(9) . . yes O41 C6 1.379(10) . . yes O44 C43 1.430(10) . . yes O44 C45 1.431(11) . . yes O47 C46 1.446(10) . . yes O47 C48 1.370(10) . . yes O50 C51 1.448(12) . . yes O50 C49 1.434(11) . . yes O54 C26 1.385(10) . . yes O54 C52 1.452(10) . . yes O61 C16 1.406(9) . . yes O61 C62 1.442(8) . . yes O71 C72 1.430(8) . . yes O71 C36 1.381(8) . . yes C101 C106 1.417(10) . . no C101 C102 1.379(11) . . no C102 C103 1.381(12) . . no C103 C104 1.395(14) . . no C103 C107 1.521(11) . . no C104 C105 1.377(13) . . no C105 C106 1.399(10) . . no C107 C109 1.55(2) . . no C107 C108 1.506(14) . . no C107 C110 1.532(17) . . no C107 C208 1.529(17) . . no C107 C209 1.52(2) . . no C107 C210 1.552(19) . . no C111 C112 1.421(16) . . no C111 C116 1.362(16) . . no C112 C113 1.400(16) . . no C113 C114 1.399(18) . . no C113 C117 1.524(18) . . no C114 C115 1.406(18) . . no C115 C116 1.372(14) . . no C117 C118 1.468(19) . . no C117 C119 1.486(17) . . no C117 C120 1.573(19) . . no C121 C122 1.410(12) . . no C121 C126 1.362(13) . . no C122 C123 1.391(12) . . no C123 C127 1.512(11) . . no C123 C124 1.418(10) . . no C124 C125 1.358(12) . . no C125 C126 1.414(12) . . no C127 C130 1.551(12) . . no C127 C129 1.533(11) . . no C127 C128 1.548(10) . . no C131 C132 1.380(12) . . no C131 C136 1.406(12) . . no C132 C133 1.383(12) . . no C133 C134 1.387(13) . . no C133 C137 1.547(10) . . no C134 C135 1.387(11) . . no C135 C136 1.392(12) . . no C137 C138 1.521(18) . . no C137 C140 1.556(13) . . no C137 C238 1.53(2) . . no C137 C139 1.531(14) . . no C137 C240 1.526(14) . . no C137 C239 1.548(17) . . no C142 C143 1.394(18) . . no C145 C146 1.486(16) . . no C148 C149 1.569(17) . . no C151 C152 1.452(15) . . no C162 C163 1.551(19) . . no C163 C164 1.3888 . . no C163 C168 1.3898 . . no C164 C165 1.3912 . . no C165 C166 1.3884 . . no C166 C167 1.3897 . . no C167 C168 1.3912 . . no C172 C173 1.4022 . . no C172 C273 1.5552 . . no C173 C178 1.3911 . . no C173 C174 1.3902 . . no C174 C175 1.3895 . . no C175 C176 1.3897 . . no C176 C177 1.3903 . . no C177 C178 1.3895 . . no C1 C2 1.390(11) . . no C1 C6 1.389(12) . . no C2 C3 1.386(10) . . no C102 H101 0.9512 . . no C3 C7 1.518(10) . . no C3 C4 1.400(10) . . no C4 C5 1.366(11) . . no C104 H102 0.9503 . . no C5 C6 1.393(12) . . no C7 C8 1.554(10) . . no C7 C9 1.531(10) . . no C7 C10 1.548(11) . . no C108 H104 0.9807 . . no C108 H103 0.9793 . . no C108 H105 0.9806 . . no C109 H108 0.9783 . . no C109 H106 0.9798 . . no C109 H107 0.9797 . . no C110 H111 0.9806 . . no C110 H110 0.9790 . . no C110 H109 0.9791 . . no C11 C12 1.383(10) . . no C11 C16 1.419(12) . . no C112 H112 0.9497 . . no C12 C13 1.374(11) . . no C13 C14 1.397(14) . . no C13 C17 1.543(10) . . no C14 C15 1.361(12) . . no C114 H113 0.9489 . . no C15 C16 1.381(11) . . no C17 C18B 1.532(15) . . no C17 C19A 1.552(14) . . no C17 C20A 1.51(2) . . no C17 C18A 1.523(13) . . no C17 C19B 1.516(17) . . no C17 C20B 1.55(2) . . no C118 H114 0.9805 . . no C118 H115 0.9803 . . no C118 H116 0.9791 . . no C119 H119 0.9812 . . no C119 H118 0.9785 . . no C119 H117 0.9796 . . no C120 H121 0.9803 . . no C120 H120 0.9798 . . no C120 H122 0.9787 . . no C21 C22 1.373(11) . . no C21 C26 1.402(12) . . no C22 C23 1.366(13) . . no C122 H123 0.9493 . . no C23 C27 1.555(12) . . no C23 C24 1.354(14) . . no C124 H124 0.9514 . . no C24 C25 1.402(12) . . no C25 C26 1.396(13) . . no C27 C28A 1.547(19) . . no C27 C29A 1.505(19) . . no C27 C30B 1.541(19) . . no C27 C30A 1.533(19) . . no C27 C28B 1.500(18) . . no C27 C29B 1.54(2) . . no C128 H126 0.9794 . . no C128 H125 0.9807 . . no C128 H127 0.9805 . . no C129 H128 0.9799 . . no C129 H130 0.9808 . . no C129 H129 0.9795 . . no C130 H131 0.9797 . . no C130 H132 0.9795 . . no C130 H133 0.9810 . . no C31 C36 1.391(11) . . no C31 C32 1.385(12) . . no C32 C33 1.371(13) . . no C132 H134 0.9503 . . no C33 C34 1.383(11) . . no C33 C37 1.566(10) . . no C34 C35 1.409(10) . . no C134 H135 0.9505 . . no C35 C36 1.394(12) . . no C37 C40A 1.521(17) . . no C37 C38A 1.581(15) . . no C37 C39A 1.511(12) . . no C37 C40B 1.528(19) . . no C37 C39B 1.554(13) . . no C37 C38B 1.516(15) . . no C138 H137 0.9812 . . no C138 H136 0.9797 . . no C138 H138 0.9793 . . no C139 H140 0.9801 . . no C139 H139 0.9798 . . no C139 H141 0.9808 . . no C140 H143 0.9800 . . no C140 H144 0.9810 . . no C140 H142 0.9808 . . no C142 H146 0.9899 . . no C42 C43 1.436(12) . . no C142 H145 0.9912 . . no C143 H148 0.9903 . . no C143 H147 0.9899 . . no C45 C46 1.492(12) . . no C145 H150 0.9907 . . no C145 H149 0.9915 . . no C146 H151 0.9882 . . no C146 H152 0.9896 . . no C148 H153 0.9896 . . no C48 C49 1.550(13) . . no C148 H154 0.9899 . . no C149 H155 0.9895 . . no C149 H156 0.9895 . . no C51 C52 1.467(12) . . no C151 H158 0.9899 . . no C151 H157 0.9921 . . no C152 H159 0.9898 . . no C152 H160 0.9911 . . no C162 H162 0.9907 . . no C162 H161 0.9898 . . no C262 C263 1.53(3) . . no C62 C63 1.510(10) . . no C63 C64 1.383(12) . . no C63 C68 1.327(13) . . no C263 C264 1.3899 . . no C263 C268 1.3905 . . no C64 C65 1.416(12) . . no C264 C265 1.3907 . . no C164 H163 0.9505 . . no C65 C66 1.337(17) . . no C165 H164 0.9499 . . no C265 C266 1.3900 . . no C266 C267 1.3896 . . no C66 C67 1.369(16) . . no C166 H165 0.9512 . . no C267 C268 1.3892 . . no C167 H166 0.9505 . . no C67 C68 1.394(15) . . no C168 H167 0.9499 . . no C72 C73 1.496(12) . . no C172 H269 0.9891 . . no C172 H168 0.9898 . . no C172 H169 0.9907 . . no C172 H268 0.9900 . . no C73 C74 1.366(14) . . no C73 C78 1.351(16) . . no C273 C274 1.3899 . . no C273 C278 1.3890 . . no C174 H170 0.9500 . . no C74 C75 1.407(17) . . no C274 C275 1.3902 . . no C175 H171 0.9498 . . no C275 C276 1.3890 . . no C75 C76 1.34(3) . . no C176 H172 0.9511 . . no C76 C77 1.37(2) . . no C276 C277 1.3913 . . no C277 C278 1.3904 . . no C177 H173 0.9500 . . no C77 C78 1.351(19) . . no C178 H174 0.9507 . . no C2 H2 0.9522 . . no C4 H4 0.9487 . . no C8 H8B 0.9797 . . no C8 H8C 0.9807 . . no C8 H8A 0.9804 . . no C208 H203 0.9789 . . no C208 H204 0.9807 . . no C208 H205 0.9799 . . no C209 H206 0.9800 . . no C209 H207 0.9816 . . no C209 H208 0.9808 . . no C9 H9B 0.9800 . . no C9 H9C 0.9797 . . no C9 H9A 0.9794 . . no C210 H209 0.9860 . . no C210 H210 0.9750 . . no C10 H10A 0.9796 . . no C10 H10B 0.9804 . . no C10 H10C 0.9795 . . no C210 H211 0.9767 . . no C12 H12 0.9511 . . no C14 H14 0.9506 . . no C18A H18B 0.9800 . . no C18A H18C 0.9800 . . no C18A H18A 0.9799 . . no C18B H18E 0.9809 . . no C18B H18F 0.9805 . . no C18B H18D 0.9790 . . no C19A H19C 0.9795 . . no C19A H19B 0.9790 . . no C19A H19A 0.9806 . . no C19B H19F 0.9799 . . no C19B H19D 0.9806 . . no C19B H19E 0.9806 . . no C20A H20A 0.9797 . . no C20A H20C 0.9806 . . no C20A H20B 0.9788 . . no C20B H20D 0.9799 . . no C20B H20F 0.9786 . . no C20B H20E 0.9816 . . no C22 H22 0.9499 . . no C24 H24 0.9494 . . no C28A H28C 0.9796 . . no C28A H28A 0.9799 . . no C28A H28B 0.9803 . . no C28B H28E 0.9798 . . no C28B H28F 0.9797 . . no C28B H28D 0.9804 . . no C29A H29C 0.9814 . . no C29A H29A 0.9801 . . no C29A H29B 0.9789 . . no C29B H29E 0.9792 . . no C29B H29F 0.9796 . . no C29B H29D 0.9788 . . no C30A H30A 0.9801 . . no C30A H30B 0.9790 . . no C30A H30C 0.9795 . . no C30B H30E 0.9805 . . no C30B H30D 0.9801 . . no C30B H30F 0.9807 . . no C32 H32 0.9505 . . no C34 H34 0.9492 . . no C238 H236 0.9809 . . no C238 H237 0.9796 . . no C238 H238 0.9807 . . no C38A H38A 0.9806 . . no C38A H38B 0.9785 . . no C38A H38C 0.9794 . . no C38B H38E 0.9808 . . no C38B H38F 0.9808 . . no C38B H38D 0.9777 . . no C239 H239 0.9796 . . no C239 H240 0.9799 . . no C239 H241 0.9811 . . no C39A H39B 0.9807 . . no C39A H39C 0.9793 . . no C39A H39A 0.9803 . . no C39B H39F 0.9816 . . no C39B H39D 0.9807 . . no C39B H39E 0.9798 . . no C240 H244 0.9792 . . no C240 H243 0.9789 . . no C240 H242 0.9801 . . no C40A H40B 0.9807 . . no C40A H40C 0.9815 . . no C40A H40A 0.9795 . . no C40B H40E 0.9804 . . no C40B H40D 0.9819 . . no C40B H40F 0.9796 . . no C42 H42B 0.9891 . . no C42 H42A 0.9908 . . no C43 H43A 0.9895 . . no C43 H43B 0.9889 . . no C45 H45B 0.9894 . . no C45 H45A 0.9908 . . no C46 H46A 0.9902 . . no C46 H46B 0.9899 . . no C48 H48A 0.9885 . . no C48 H48B 0.9894 . . no C49 H49B 0.9892 . . no C49 H49A 0.9905 . . no C51 H51B 0.9898 . . no C51 H51A 0.9909 . . no C52 H52A 0.9907 . . no C52 H52B 0.9891 . . no C62 H62A 0.9893 . . no C62 H62B 0.9892 . . no C262 H262 0.9843 . . no C262 H261 0.9951 . . no C264 H263 0.9504 . . no C64 H64 0.9506 . . no C65 H65 0.9503 . . no C265 H264 0.9495 . . no C266 H265 0.9505 . . no C66 H66 0.9506 . . no C267 H266 0.9501 . . no C67 H67 0.9504 . . no C68 H68 0.9497 . . no C268 H267 0.9499 . . no C72 H72A 0.9899 . . no C72 H72B 0.9887 . . no C74 H74 0.9500 . . no C274 H270 0.9492 . . no C75 H75 0.9492 . . no C275 H271 0.9509 . . no C276 H272 0.9497 . . no C76 H76 0.9502 . . no C77 H77 0.9496 . . no C277 H273 0.9504 . . no C78 H78 0.9497 . . no C278 H274 0.9517 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C101 S101 C135 98.7(3) . . . yes C105 S102 C111 99.6(4) . . . yes C115 S103 C121 99.4(4) . . . yes C125 S104 C131 98.3(3) . . . yes C1 S1 C35 100.9(3) . . . yes C5 S2 C11 96.4(3) . . . yes C15 S3 C21 98.6(3) . . . yes C25 S4 C31 100.6(4) . . . yes C106 O141 C142 119.1(7) . . . yes C143 O144 C145 108.5(9) . . . yes C146 O147 C148 104.5(10) . . . yes C149 O150 C151 119.6(9) . . . yes C126 O153 C152 111.8(6) . . . yes C116 O161 C262 99.6(11) . . . yes C116 O161 C162 119.7(8) . . . yes C136 O171 C172 112.7(5) . . . yes C6 O41 C42 114.2(6) . . . yes C43 O44 C45 115.1(7) . . . yes C46 O47 C48 107.1(6) . . . yes C49 O50 C51 115.1(7) . . . yes C26 O54 C52 112.9(6) . . . yes C16 O61 C62 113.8(5) . . . yes C36 O71 C72 113.1(5) . . . yes S101 C101 C102 119.1(5) . . . yes S101 C101 C106 119.6(6) . . . yes C102 C101 C106 121.4(6) . . . no C101 C102 C103 122.4(7) . . . no C104 C103 C107 119.9(8) . . . no C102 C103 C104 116.5(8) . . . no C102 C103 C107 123.6(8) . . . no C103 C104 C105 122.0(9) . . . no S102 C105 C106 118.1(6) . . . yes C104 C105 C106 122.0(7) . . . no S102 C105 C104 119.9(6) . . . yes C101 C106 C105 115.7(7) . . . no O141 C106 C101 120.9(6) . . . yes O141 C106 C105 123.3(7) . . . yes C208 C107 C209 112.0(12) . . . no C103 C107 C208 111.1(9) . . . no C208 C107 C210 106.9(11) . . . no C209 C107 C210 109.3(12) . . . no C109 C107 C110 107.8(11) . . . no C103 C107 C108 111.0(9) . . . no C103 C107 C109 104.6(9) . . . no C103 C107 C110 112.9(11) . . . no C108 C107 C109 108.5(11) . . . no C103 C107 C209 109.7(9) . . . no C103 C107 C210 107.9(12) . . . no C108 C107 C110 111.6(11) . . . no S102 C111 C112 118.0(8) . . . yes S102 C111 C116 124.6(9) . . . yes C112 C111 C116 117.3(9) . . . no C111 C112 C113 122.7(10) . . . no C112 C113 C114 115.9(11) . . . no C112 C113 C117 123.1(11) . . . no C114 C113 C117 120.9(11) . . . no C113 C114 C115 122.7(11) . . . no C114 C115 C116 117.9(11) . . . no S103 C115 C114 118.7(8) . . . yes S103 C115 C116 123.4(9) . . . yes O161 C116 C115 118.2(10) . . . yes C111 C116 C115 123.3(11) . . . no O161 C116 C111 118.5(9) . . . yes C113 C117 C118 112.6(11) . . . no C113 C117 C119 109.4(9) . . . no C118 C117 C119 109.3(11) . . . no C118 C117 C120 107.9(10) . . . no C119 C117 C120 109.6(11) . . . no C113 C117 C120 108.1(10) . . . no S103 C121 C126 120.2(7) . . . yes C122 C121 C126 121.2(9) . . . no S103 C121 C122 118.6(7) . . . yes C121 C122 C123 120.6(8) . . . no C122 C123 C127 122.1(6) . . . no C124 C123 C127 121.2(6) . . . no C122 C123 C124 116.7(7) . . . no C123 C124 C125 122.7(6) . . . no S104 C125 C126 120.7(6) . . . yes C124 C125 C126 119.6(7) . . . no S104 C125 C124 119.7(5) . . . yes O153 C126 C121 121.4(8) . . . yes O153 C126 C125 119.6(8) . . . yes C121 C126 C125 119.1(8) . . . no C123 C127 C130 106.8(7) . . . no C128 C127 C130 110.0(7) . . . no C129 C127 C130 107.7(6) . . . no C128 C127 C129 107.8(7) . . . no C123 C127 C128 112.5(6) . . . no C123 C127 C129 111.9(6) . . . no C132 C131 C136 118.8(8) . . . no S104 C131 C132 120.6(7) . . . yes S104 C131 C136 120.6(6) . . . yes C131 C132 C133 122.9(8) . . . no C132 C133 C137 121.3(8) . . . no C134 C133 C137 121.1(7) . . . no C132 C133 C134 117.6(7) . . . no C133 C134 C135 121.4(7) . . . no C134 C135 C136 120.1(8) . . . no S101 C135 C134 120.0(6) . . . yes S101 C135 C136 119.9(6) . . . yes O171 C136 C131 119.9(7) . . . yes O171 C136 C135 120.8(7) . . . yes C131 C136 C135 119.2(8) . . . no C238 C137 C239 109.2(11) . . . no C133 C137 C240 113.0(9) . . . no C138 C137 C139 110.3(10) . . . no C138 C137 C140 108.6(10) . . . no C139 C137 C140 107.6(9) . . . no C133 C137 C138 108.9(9) . . . no C133 C137 C139 115.1(9) . . . no C133 C137 C140 106.3(8) . . . no C133 C137 C238 112.6(9) . . . no C133 C137 C239 103.5(9) . . . no C238 C137 C240 109.7(12) . . . no C239 C137 C240 108.6(10) . . . no O141 C142 C143 111.4(10) . . . yes O144 C143 C142 100.8(10) . . . yes O144 C145 C146 111.7(11) . . . yes O147 C146 C145 108.5(11) . . . yes O147 C148 C149 103.3(9) . . . yes O150 C149 C148 114.1(9) . . . yes O150 C151 C152 112.1(9) . . . yes O153 C152 C151 113.1(8) . . . yes O161 C162 C163 112.5(14) . . . yes C162 C163 C168 124.8(12) . . . no C164 C163 C168 120.02 . . . no C162 C163 C164 114.8(13) . . . no C163 C164 C165 120.03 . . . no C164 C165 C166 119.96 . . . no C165 C166 C167 120.05 . . . no C166 C167 C168 119.98 . . . no C163 C168 C167 119.95 . . . no O171 C172 C273 110.2(7) . . . yes O171 C172 C173 108.3(6) . . . yes C174 C173 C178 119.96 . . . no C172 C173 C174 119.48 . . . no C172 C173 C178 120.28 . . . no C173 C174 C175 120.02 . . . no C174 C175 C176 119.99 . . . no C175 C176 C177 120.05 . . . no C176 C177 C178 119.96 . . . no C173 C178 C177 120.02 . . . no S1 C1 C6 120.9(6) . . . yes S1 C1 C2 119.9(5) . . . yes C2 C1 C6 119.2(7) . . . no C103 C102 H101 118.93 . . . no C1 C2 C3 122.3(6) . . . no C101 C102 H101 118.64 . . . no C4 C3 C7 123.6(6) . . . no C2 C3 C7 120.3(6) . . . no C2 C3 C4 116.0(7) . . . no C103 C104 H102 119.03 . . . no C105 C104 H102 118.97 . . . no C3 C4 C5 123.8(7) . . . no S2 C5 C4 121.6(5) . . . yes C4 C5 C6 118.4(7) . . . no S2 C5 C6 119.8(6) . . . yes O41 C6 C5 119.7(8) . . . yes O41 C6 C1 119.7(8) . . . yes C1 C6 C5 120.3(7) . . . no C3 C7 C9 113.1(6) . . . no C3 C7 C10 110.0(6) . . . no C8 C7 C10 108.1(6) . . . no C9 C7 C10 107.4(6) . . . no C3 C7 C8 109.7(6) . . . no C8 C7 C9 108.5(6) . . . no H103 C108 H105 109.41 . . . no H104 C108 H105 109.45 . . . no C107 C108 H103 109.56 . . . no C107 C108 H104 109.51 . . . no C107 C108 H105 109.47 . . . no H103 C108 H104 109.42 . . . no H107 C109 H108 109.47 . . . no C107 C109 H108 109.37 . . . no C107 C109 H106 109.41 . . . no C107 C109 H107 109.54 . . . no H106 C109 H107 109.57 . . . no H106 C109 H108 109.47 . . . no C107 C110 H111 109.48 . . . no C107 C110 H110 109.43 . . . no C107 C110 H109 109.55 . . . no H110 C110 H111 109.36 . . . no H109 C110 H110 109.49 . . . no H109 C110 H111 109.52 . . . no C12 C11 C16 117.2(7) . . . no S2 C11 C16 121.1(5) . . . yes S2 C11 C12 121.6(6) . . . yes C11 C12 C13 123.6(8) . . . no C111 C112 H112 118.58 . . . no C113 C112 H112 118.67 . . . no C12 C13 C17 121.6(8) . . . no C12 C13 C14 116.3(7) . . . no C14 C13 C17 122.1(7) . . . no C13 C14 C15 123.5(8) . . . no C113 C114 H113 118.61 . . . no C115 C114 H113 118.66 . . . no S3 C15 C14 120.0(7) . . . yes C14 C15 C16 118.7(8) . . . no S3 C15 C16 121.3(6) . . . yes C11 C16 C15 120.8(7) . . . no O61 C16 C11 118.9(6) . . . yes O61 C16 C15 120.2(7) . . . yes C13 C17 C19A 105.2(9) . . . no C13 C17 C18A 112.7(9) . . . no C19B C17 C20B 108.5(12) . . . no C18B C17 C20B 108.7(10) . . . no C13 C17 C20A 108.9(9) . . . no C13 C17 C18B 108.2(9) . . . no C13 C17 C19B 112.7(9) . . . no C13 C17 C20B 108.4(9) . . . no C18A C17 C19A 107.3(9) . . . no C18A C17 C20A 113.1(9) . . . no C19A C17 C20A 109.3(11) . . . no C18B C17 C19B 110.3(10) . . . no H114 C118 H115 109.47 . . . no H114 C118 H116 109.46 . . . no H115 C118 H116 109.32 . . . no C117 C118 H116 109.50 . . . no C117 C118 H115 109.52 . . . no C117 C118 H114 109.55 . . . no C117 C119 H117 109.48 . . . no C117 C119 H118 109.46 . . . no H118 C119 H119 109.53 . . . no C117 C119 H119 109.30 . . . no H117 C119 H118 109.57 . . . no H117 C119 H119 109.49 . . . no C117 C120 H122 109.45 . . . no C117 C120 H120 109.34 . . . no C117 C120 H121 109.44 . . . no H120 C120 H122 109.71 . . . no H121 C120 H122 109.51 . . . no H120 C120 H121 109.39 . . . no C22 C21 C26 117.5(7) . . . no S3 C21 C22 121.5(6) . . . yes S3 C21 C26 121.0(6) . . . yes C21 C22 C23 124.0(9) . . . no C121 C122 H123 119.74 . . . no C123 C122 H123 119.67 . . . no C24 C23 C27 118.6(8) . . . no C22 C23 C27 124.2(9) . . . no C22 C23 C24 117.2(8) . . . no C123 C124 H124 118.74 . . . no C23 C24 C25 123.3(9) . . . no C125 C124 H124 118.55 . . . no S4 C25 C26 121.8(7) . . . yes S4 C25 C24 121.1(7) . . . yes C24 C25 C26 117.2(9) . . . no O54 C26 C25 119.6(8) . . . yes O54 C26 C21 119.4(7) . . . yes C21 C26 C25 120.7(8) . . . no C28B C27 C29B 111.3(12) . . . no C29A C27 C30A 111.3(12) . . . no C29B C27 C30B 107.0(13) . . . no C28A C27 C30A 107.8(12) . . . no C28B C27 C30B 110.5(13) . . . no C23 C27 C28A 105.2(10) . . . no C23 C27 C29A 117.7(10) . . . no C23 C27 C30A 105.0(11) . . . no C23 C27 C28B 113.9(11) . . . no C28A C27 C29A 109.3(12) . . . no C23 C27 C29B 108.1(10) . . . no C23 C27 C30B 105.6(11) . . . no H126 C128 H127 109.55 . . . no H125 C128 H126 109.60 . . . no C127 C128 H127 109.40 . . . no C127 C128 H125 109.32 . . . no H125 C128 H127 109.54 . . . no C127 C128 H126 109.42 . . . no H128 C129 H129 109.46 . . . no C127 C129 H130 109.48 . . . no C127 C129 H128 109.54 . . . no C127 C129 H129 109.49 . . . no H129 C129 H130 109.40 . . . no H128 C129 H130 109.46 . . . no H131 C130 H133 109.55 . . . no C127 C130 H131 109.40 . . . no H132 C130 H133 109.55 . . . no C127 C130 H132 109.50 . . . no C127 C130 H133 109.44 . . . no H131 C130 H132 109.38 . . . no S4 C31 C32 119.7(6) . . . yes S4 C31 C36 119.6(6) . . . yes C32 C31 C36 120.7(7) . . . no C31 C32 C33 121.9(7) . . . no C133 C132 H134 118.60 . . . no C131 C132 H134 118.55 . . . no C32 C33 C37 122.3(7) . . . no C32 C33 C34 117.8(7) . . . no C34 C33 C37 119.9(8) . . . no C133 C134 H135 119.30 . . . no C135 C134 H135 119.27 . . . no C33 C34 C35 121.7(7) . . . no S1 C35 C34 119.3(6) . . . yes C34 C35 C36 119.4(7) . . . no S1 C35 C36 121.3(6) . . . yes C31 C36 C35 118.5(7) . . . no O71 C36 C35 120.3(6) . . . yes O71 C36 C31 121.2(7) . . . yes C38A C37 C39A 107.2(9) . . . no C33 C37 C38A 105.9(8) . . . no C33 C37 C40B 107.0(9) . . . no C39A C37 C40A 111.8(9) . . . no C33 C37 C39A 109.9(8) . . . no C38A C37 C40A 107.2(9) . . . no C33 C37 C39B 102.5(8) . . . no C33 C37 C38B 119.3(10) . . . no C38B C37 C39B 109.4(10) . . . no C33 C37 C40A 114.5(8) . . . no C39B C37 C40B 108.0(10) . . . no C38B C37 C40B 110.0(10) . . . no H136 C138 H138 109.52 . . . no H137 C138 H138 109.36 . . . no H136 C138 H137 109.34 . . . no C137 C138 H136 109.57 . . . no C137 C138 H137 109.39 . . . no C137 C138 H138 109.63 . . . no H140 C139 H141 109.49 . . . no C137 C139 H140 109.35 . . . no C137 C139 H139 109.49 . . . no H139 C139 H141 109.50 . . . no H139 C139 H140 109.57 . . . no C137 C139 H141 109.42 . . . no C137 C140 H142 109.56 . . . no H142 C140 H143 109.35 . . . no C137 C140 H143 109.67 . . . no C137 C140 H144 109.45 . . . no H142 C140 H144 109.38 . . . no H143 C140 H144 109.41 . . . no O41 C42 C43 109.1(7) . . . yes O141 C142 H145 109.36 . . . no O141 C142 H146 109.35 . . . no C143 C142 H145 109.34 . . . no C143 C142 H146 109.38 . . . no H145 C142 H146 107.90 . . . no O144 C143 H147 111.62 . . . no O144 C143 H148 111.59 . . . no C142 C143 H147 111.61 . . . no C142 C143 H148 111.62 . . . no O44 C43 C42 103.1(7) . . . yes H147 C143 H148 109.40 . . . no C146 C145 H149 109.27 . . . no O44 C45 C46 114.3(7) . . . yes O144 C145 H150 109.31 . . . no O144 C145 H149 109.33 . . . no H149 C145 H150 107.90 . . . no C146 C145 H150 109.29 . . . no H151 C146 H152 108.29 . . . no O47 C46 C45 109.0(7) . . . yes O147 C146 H151 110.14 . . . no O147 C146 H152 110.01 . . . no C145 C146 H151 110.00 . . . no C145 C146 H152 109.94 . . . no C149 C148 H154 111.07 . . . no O147 C148 H153 111.13 . . . no H153 C148 H154 109.03 . . . no C149 C148 H153 111.11 . . . no O147 C148 H154 111.15 . . . no O47 C48 C49 107.2(7) . . . yes H155 C149 H156 107.76 . . . no O150 C149 H156 108.59 . . . no O150 C149 H155 108.65 . . . no O50 C49 C48 112.2(8) . . . yes C148 C149 H156 108.77 . . . no C148 C149 H155 108.85 . . . no C152 C151 H157 109.16 . . . no O150 C151 H157 109.08 . . . no O150 C151 H158 109.21 . . . no H157 C151 H158 107.91 . . . no O50 C51 C52 108.8(7) . . . yes C152 C151 H158 109.24 . . . no O153 C152 H159 108.93 . . . no C151 C152 H160 109.02 . . . no O153 C152 H160 108.94 . . . no C151 C152 H159 108.94 . . . no H159 C152 H160 107.74 . . . no O54 C52 C51 110.8(6) . . . yes O161 C262 C263 100.2(15) . . . yes O61 C62 C63 108.7(5) . . . yes H161 C162 H162 107.84 . . . no O161 C162 H162 109.08 . . . no C163 C162 H161 109.20 . . . no O161 C162 H161 109.03 . . . no C163 C162 H162 109.12 . . . no C62 C63 C68 120.6(8) . . . no C64 C63 C68 120.6(8) . . . no C62 C63 C64 118.9(7) . . . no C262 C263 C268 123.9(11) . . . no C262 C263 C264 116.0(12) . . . no C264 C263 C268 119.99 . . . no C63 C64 C65 118.3(8) . . . no C163 C164 H163 120.00 . . . no C263 C264 C265 119.97 . . . no C165 C164 H163 119.98 . . . no C264 C265 C266 119.97 . . . no C64 C65 C66 120.5(9) . . . no C164 C165 H164 119.96 . . . no C166 C165 H164 120.08 . . . no C265 C266 C267 120.05 . . . no C167 C166 H165 119.89 . . . no C65 C66 C67 120.1(9) . . . no C165 C166 H165 120.05 . . . no C168 C167 H166 119.98 . . . no C66 C67 C68 119.7(10) . . . no C166 C167 H166 120.04 . . . no C266 C267 C268 119.98 . . . no C167 C168 H167 119.96 . . . no C163 C168 H167 120.09 . . . no C63 C68 C67 120.8(9) . . . no C263 C268 C267 120.03 . . . no O71 C72 C73 109.9(5) . . . yes C273 C172 H269 109.62 . . . no H268 C172 H269 108.21 . . . no O171 C172 H169 110.04 . . . no O171 C172 H268 109.66 . . . no O171 C172 H269 109.60 . . . no C173 C172 H168 110.02 . . . no C173 C172 H169 110.01 . . . no H168 C172 H169 108.40 . . . no O171 C172 H168 110.05 . . . no C273 C172 H268 109.56 . . . no C172 C273 C278 121.61 . . . no C74 C73 C78 119.1(9) . . . no C274 C273 C278 119.98 . . . no C72 C73 C78 121.4(8) . . . no C72 C73 C74 119.5(10) . . . no C172 C273 C274 118.06 . . . no C175 C174 H170 120.04 . . . no C273 C274 C275 119.99 . . . no C173 C174 H170 119.93 . . . no C73 C74 C75 119.1(12) . . . no C174 C175 H171 119.95 . . . no C176 C175 H171 120.06 . . . no C74 C75 C76 119.7(13) . . . no C274 C275 C276 120.03 . . . no C177 C176 H172 119.94 . . . no C75 C76 C77 120.7(16) . . . no C275 C276 C277 120.02 . . . no C175 C176 H172 120.01 . . . no C178 C177 H173 120.04 . . . no C276 C277 C278 119.88 . . . no C176 C177 H173 120.00 . . . no C76 C77 C78 119.0(14) . . . no C273 C278 C277 120.10 . . . no C73 C78 C77 122.4(11) . . . no C177 C178 H174 120.01 . . . no C173 C178 H174 119.97 . . . no C3 C2 H2 118.92 . . . no C1 C2 H2 118.78 . . . no C5 C4 H4 118.05 . . . no C3 C4 H4 118.13 . . . no C7 C8 H8B 109.69 . . . no C7 C8 H8A 109.53 . . . no H8A C8 H8C 109.34 . . . no C7 C8 H8C 109.52 . . . no H8A C8 H8B 109.45 . . . no C107 C208 H203 109.49 . . . no C107 C208 H204 109.42 . . . no C107 C208 H205 109.46 . . . no H203 C208 H204 109.52 . . . no H203 C208 H205 109.54 . . . no H204 C208 H205 109.40 . . . no H8B C8 H8C 109.30 . . . no C107 C209 H207 109.50 . . . no C107 C209 H208 109.44 . . . no H206 C209 H207 109.45 . . . no H206 C209 H208 109.50 . . . no H207 C209 H208 109.48 . . . no H9B C9 H9C 109.49 . . . no C107 C209 H206 109.46 . . . no C7 C9 H9A 109.47 . . . no C7 C9 H9B 109.49 . . . no C7 C9 H9C 109.52 . . . no H9A C9 H9B 109.42 . . . no H9A C9 H9C 109.44 . . . no C107 C210 H209 108.96 . . . no C7 C10 H10A 109.46 . . . no C7 C10 H10B 109.43 . . . no C7 C10 H10C 109.56 . . . no H10A C10 H10B 109.49 . . . no H10A C10 H10C 109.52 . . . no H10B C10 H10C 109.37 . . . no C107 C210 H211 109.49 . . . no H209 C210 H210 109.41 . . . no C107 C210 H210 109.61 . . . no H210 C210 H211 110.19 . . . no H209 C210 H211 109.17 . . . no C13 C12 H12 118.21 . . . no C11 C12 H12 118.17 . . . no C13 C14 H14 118.26 . . . no C15 C14 H14 118.27 . . . no C17 C18A H18C 109.50 . . . no H18B C18A H18C 109.55 . . . no H18A C18A H18B 109.48 . . . no H18A C18A H18C 109.46 . . . no C17 C18A H18A 109.39 . . . no C17 C18A H18B 109.44 . . . no H18E C18B H18F 109.52 . . . no C17 C18B H18F 109.50 . . . no H18D C18B H18E 109.35 . . . no C17 C18B H18E 109.52 . . . no C17 C18B H18D 109.42 . . . no H18D C18B H18F 109.52 . . . no H19A C19A H19C 109.44 . . . no H19B C19A H19C 109.50 . . . no C17 C19A H19B 109.47 . . . no C17 C19A H19C 109.38 . . . no C17 C19A H19A 109.50 . . . no H19A C19A H19B 109.54 . . . no C17 C19B H19F 109.54 . . . no H19D C19B H19E 109.30 . . . no H19E C19B H19F 109.43 . . . no C17 C19B H19D 109.61 . . . no C17 C19B H19E 109.47 . . . no H19D C19B H19F 109.47 . . . no H20A C20A H20B 109.40 . . . no C17 C20A H20C 109.56 . . . no C17 C20A H20B 109.64 . . . no H20A C20A H20C 109.39 . . . no H20B C20A H20C 109.41 . . . no C17 C20A H20A 109.43 . . . no H20D C20B H20F 109.53 . . . no H20E C20B H20F 109.46 . . . no H20D C20B H20E 109.45 . . . no C17 C20B H20D 109.41 . . . no C17 C20B H20E 109.42 . . . no C17 C20B H20F 109.56 . . . no C23 C22 H22 118.05 . . . no C21 C22 H22 118.00 . . . no C25 C24 H24 118.34 . . . no C23 C24 H24 118.34 . . . no C27 C28A H28C 109.62 . . . no H28B C28A H28C 109.40 . . . no H28A C28A H28B 109.35 . . . no H28A C28A H28C 109.41 . . . no C27 C28A H28A 109.48 . . . no C27 C28A H28B 109.57 . . . no C27 C28B H28E 109.44 . . . no H28E C28B H28F 109.56 . . . no H28D C28B H28F 109.60 . . . no C27 C28B H28F 109.39 . . . no H28D C28B H28E 109.41 . . . no C27 C28B H28D 109.42 . . . no H29B C29A H29C 109.42 . . . no C27 C29A H29B 109.51 . . . no C27 C29A H29C 109.47 . . . no H29A C29A H29B 109.54 . . . no H29A C29A H29C 109.39 . . . no C27 C29A H29A 109.50 . . . no H29D C29B H29E 109.53 . . . no H29E C29B H29F 109.56 . . . no H29D C29B H29F 109.40 . . . no C27 C29B H29F 109.39 . . . no C27 C29B H29E 109.52 . . . no C27 C29B H29D 109.42 . . . no C27 C30A H30C 109.51 . . . no H30A C30A H30B 109.36 . . . no C27 C30A H30B 109.47 . . . no C27 C30A H30A 109.48 . . . no H30B C30A H30C 109.52 . . . no H30A C30A H30C 109.48 . . . no H30D C30B H30F 109.41 . . . no H30E C30B H30F 109.50 . . . no C27 C30B H30E 109.46 . . . no H30D C30B H30E 109.50 . . . no C27 C30B H30D 109.46 . . . no C27 C30B H30F 109.50 . . . no C33 C32 H32 119.06 . . . no C31 C32 H32 119.06 . . . no C33 C34 H34 119.18 . . . no C35 C34 H34 119.13 . . . no H236 C238 H238 109.47 . . . no H237 C238 H238 109.61 . . . no C137 C238 H236 109.37 . . . no C137 C238 H237 109.46 . . . no C137 C238 H238 109.47 . . . no H236 C238 H237 109.45 . . . no C37 C38A H38A 109.31 . . . no H38A C38A H38B 109.39 . . . no C37 C38A H38B 109.58 . . . no C37 C38A H38C 109.52 . . . no H38A C38A H38C 109.40 . . . no H38B C38A H38C 109.62 . . . no C37 C38B H38D 109.46 . . . no H38E C38B H38F 109.36 . . . no C37 C38B H38F 109.47 . . . no H38D C38B H38E 109.53 . . . no C37 C38B H38E 109.46 . . . no H38D C38B H38F 109.54 . . . no H240 C239 H241 109.35 . . . no C137 C239 H240 109.39 . . . no H239 C239 H241 109.52 . . . no C137 C239 H241 109.50 . . . no C137 C239 H239 109.62 . . . no H239 C239 H240 109.45 . . . no C37 C39A H39C 109.49 . . . no C37 C39A H39B 109.52 . . . no H39A C39A H39B 109.41 . . . no C37 C39A H39A 109.50 . . . no H39A C39A H39C 109.46 . . . no H39B C39A H39C 109.45 . . . no C37 C39B H39E 109.61 . . . no C37 C39B H39D 109.51 . . . no C37 C39B H39F 109.63 . . . no H39E C39B H39F 109.32 . . . no H39D C39B H39E 109.44 . . . no H39D C39B H39F 109.31 . . . no C137 C240 H242 109.44 . . . no H242 C240 H244 109.43 . . . no H242 C240 H243 109.47 . . . no H243 C240 H244 109.56 . . . no C137 C240 H243 109.46 . . . no C137 C240 H244 109.47 . . . no C37 C40A H40B 109.52 . . . no H40A C40A H40B 109.50 . . . no H40A C40A H40C 109.56 . . . no C37 C40A H40A 109.49 . . . no C37 C40A H40C 109.39 . . . no H40B C40A H40C 109.37 . . . no C37 C40B H40F 109.52 . . . no H40D C40B H40E 109.40 . . . no C37 C40B H40E 109.56 . . . no H40E C40B H40F 109.44 . . . no C37 C40B H40D 109.47 . . . no H40D C40B H40F 109.45 . . . no H42A C42 H42B 108.31 . . . no C43 C42 H42B 109.86 . . . no O41 C42 H42A 109.83 . . . no O41 C42 H42B 110.01 . . . no C43 C42 H42A 109.70 . . . no C42 C43 H43B 111.33 . . . no C42 C43 H43A 111.12 . . . no O44 C43 H43A 111.04 . . . no O44 C43 H43B 111.14 . . . no H43A C43 H43B 109.05 . . . no O44 C45 H45A 108.61 . . . no O44 C45 H45B 108.73 . . . no C46 C45 H45A 108.70 . . . no C46 C45 H45B 108.75 . . . no H45A C45 H45B 107.58 . . . no O47 C46 H46A 109.81 . . . no O47 C46 H46B 109.92 . . . no C45 C46 H46A 109.84 . . . no C45 C46 H46B 110.01 . . . no H46A C46 H46B 108.29 . . . no O47 C48 H48A 110.32 . . . no O47 C48 H48B 110.32 . . . no C49 C48 H48A 110.22 . . . no C49 C48 H48B 110.22 . . . no H48A C48 H48B 108.55 . . . no O50 C49 H49A 109.13 . . . no O50 C49 H49B 109.23 . . . no C48 C49 H49A 109.16 . . . no C48 C49 H49B 109.15 . . . no H49A C49 H49B 107.86 . . . no O50 C51 H51A 109.85 . . . no O50 C51 H51B 109.89 . . . no C52 C51 H51A 110.01 . . . no C52 C51 H51B 109.96 . . . no H51A C51 H51B 108.30 . . . no O54 C52 H52B 109.49 . . . no C51 C52 H52A 109.48 . . . no C51 C52 H52B 109.44 . . . no O54 C52 H52A 109.53 . . . no H52A C52 H52B 108.06 . . . no C63 C62 H62A 109.89 . . . no C263 C262 H262 111.90 . . . no H62A C62 H62B 108.52 . . . no C263 C262 H261 111.23 . . . no O161 C262 H261 111.57 . . . no H261 C262 H262 109.63 . . . no C63 C62 H62B 109.94 . . . no O61 C62 H62B 109.87 . . . no O161 C262 H262 112.06 . . . no O61 C62 H62A 109.96 . . . no C65 C64 H64 120.84 . . . no C265 C264 H263 120.08 . . . no C63 C64 H64 120.88 . . . no C263 C264 H263 119.95 . . . no C264 C265 H264 119.92 . . . no C66 C65 H65 119.68 . . . no C266 C265 H264 120.11 . . . no C64 C65 H65 119.82 . . . no C267 C266 H265 120.05 . . . no C65 C66 H66 119.93 . . . no C67 C66 H66 119.94 . . . no C265 C266 H265 119.90 . . . no C68 C67 H67 120.15 . . . no C268 C267 H266 120.09 . . . no C66 C67 H67 120.15 . . . no C266 C267 H266 119.93 . . . no C263 C268 H267 119.96 . . . no C267 C268 H267 120.00 . . . no C63 C68 H68 119.67 . . . no C67 C68 H68 119.59 . . . no O71 C72 H72A 109.56 . . . no O71 C72 H72B 109.54 . . . no H72A C72 H72B 108.30 . . . no C73 C72 H72B 109.76 . . . no C73 C72 H72A 109.70 . . . no C75 C74 H74 120.45 . . . no C73 C74 H74 120.46 . . . no C273 C274 H270 119.96 . . . no C275 C274 H270 120.04 . . . no C274 C275 H271 119.90 . . . no C76 C75 H75 120.09 . . . no C74 C75 H75 120.21 . . . no C276 C275 H271 120.08 . . . no C277 C276 H272 119.94 . . . no C275 C276 H272 120.04 . . . no C75 C76 H76 119.72 . . . no C77 C76 H76 119.55 . . . no C76 C77 H77 120.54 . . . no C278 C277 H273 120.10 . . . no C276 C277 H273 120.02 . . . no C78 C77 H77 120.46 . . . no C277 C278 H274 119.90 . . . no C73 C78 H78 118.90 . . . no C77 C78 H78 118.74 . . . no C273 C278 H274 120.01 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C1 S1 C35 C34 -70.2(6) . . . . no C1 S1 C35 C36 110.7(6) . . . . no C35 S1 C1 C2 102.8(6) . . . . no C35 S1 C1 C6 -78.9(7) . . . . no C11 S2 C5 C4 -99.4(7) . . . . no C5 S2 C11 C16 -129.3(6) . . . . no C11 S2 C5 C6 76.5(6) . . . . no C5 S2 C11 C12 47.6(6) . . . . no C15 S3 C21 C22 106.8(7) . . . . no C15 S3 C21 C26 -73.7(7) . . . . no C21 S3 C15 C14 -53.8(6) . . . . no C21 S3 C15 C16 123.1(6) . . . . no C25 S4 C31 C32 66.3(6) . . . . no C31 S4 C25 C24 -101.0(8) . . . . no C31 S4 C25 C26 77.9(7) . . . . no C25 S4 C31 C36 -114.6(6) . . . . no C106 O141 C142 H146 -19.86 . . . . no C42 O41 C6 C5 91.4(9) . . . . no C106 O141 C142 H145 -137.81 . . . . no C42 O41 C6 C1 -95.0(8) . . . . no C6 O41 C42 C43 -167.3(8) . . . . no C143 O144 C145 H150 -90.40 . . . . no C143 O144 C145 H149 27.50 . . . . no C43 O44 C45 C46 -90.7(9) . . . . no C145 O144 C143 H147 -54.46 . . . . no C145 O144 C143 H148 68.29 . . . . no C45 O44 C43 C42 -133.5(7) . . . . no C148 O147 C146 H151 -23.45 . . . . no C148 O147 C146 H152 -142.74 . . . . no C46 O47 C48 C49 -177.1(7) . . . . no C48 O47 C46 C45 176.4(7) . . . . no C146 O147 C148 H153 62.38 . . . . no C146 O147 C148 H154 -59.25 . . . . no C149 O150 C151 H158 -100.46 . . . . no C51 O50 C49 C48 93.1(9) . . . . no C149 O150 C151 H157 17.25 . . . . no C151 O150 C149 H156 -175.61 . . . . no C49 O50 C51 C52 -143.8(7) . . . . no C151 O150 C149 H155 -58.66 . . . . no C126 O153 C152 H160 54.22 . . . . no C126 O153 C152 H159 -63.06 . . . . no C26 O54 C52 C51 87.5(8) . . . . no C52 O54 C26 C25 75.2(8) . . . . no C52 O54 C26 C21 -111.2(7) . . . . no C116 O161 C162 H161 60.70 . . . . no C62 O61 C16 C11 -95.9(7) . . . . no C62 O61 C16 C15 89.1(8) . . . . no C116 O161 C162 H162 -56.84 . . . . no C16 O61 C62 C63 170.3(6) . . . . no C136 O171 C172 H169 62.67 . . . . no C36 O71 C72 C73 171.3(7) . . . . no C136 O171 C172 H168 -56.71 . . . . no C72 O71 C36 C35 86.7(8) . . . . no C72 O71 C36 C31 -92.3(7) . . . . no C106 C101 C102 H101 -178.51 . . . . no S101 C101 C102 H101 0.61 . . . . no C2 C1 C6 O41 -174.6(7) . . . . no S1 C1 C2 C3 178.5(6) . . . . no S1 C1 C6 C5 -179.5(6) . . . . no S1 C1 C6 O41 7.0(10) . . . . no C2 C1 C6 C5 -1.1(11) . . . . no C6 C1 C2 C3 0.0(11) . . . . no C1 C2 C3 C7 176.5(7) . . . . no H101 C102 C103 C104 178.34 . . . . no C1 C2 C3 C4 0.6(11) . . . . no H101 C102 C103 C107 -4.29 . . . . no C102 C103 C104 H102 -178.52 . . . . no C2 C3 C4 C5 -0.2(11) . . . . no C107 C103 C104 H102 4.01 . . . . no C4 C3 C7 C10 114.0(7) . . . . no C4 C3 C7 C9 -6.1(10) . . . . no C2 C3 C7 C9 178.4(7) . . . . no C7 C3 C4 C5 -175.9(7) . . . . no C2 C3 C7 C8 57.1(9) . . . . no C2 C3 C7 C10 -61.5(8) . . . . no C4 C3 C7 C8 -127.3(7) . . . . no H102 C104 C105 S102 -1.74 . . . . no C3 C4 C5 S2 175.2(6) . . . . no H102 C104 C105 C106 178.79 . . . . no C3 C4 C5 C6 -0.8(11) . . . . no S2 C5 C6 C1 -174.6(6) . . . . no S2 C5 C6 O41 -1.1(10) . . . . no C4 C5 C6 C1 1.4(11) . . . . no C4 C5 C6 O41 175.0(7) . . . . no C108 C107 C109 H107 -71.07 . . . . no C110 C107 C108 H105 154.09 . . . . no C103 C107 C109 H106 167.58 . . . . no C103 C107 C109 H107 47.46 . . . . no C103 C107 C109 H108 -72.52 . . . . no C108 C107 C109 H106 49.06 . . . . no C109 C107 C108 H105 35.46 . . . . no C110 C107 C108 H103 34.10 . . . . no C110 C107 C108 H104 -85.92 . . . . no C108 C107 C110 H110 -159.99 . . . . no C108 C107 C110 H111 80.17 . . . . no C109 C107 C110 H109 79.09 . . . . no C109 C107 C110 H110 -40.96 . . . . no C109 C107 C110 H111 -160.80 . . . . no C103 C107 C108 H104 41.03 . . . . no C103 C107 C108 H105 -78.96 . . . . no C109 C107 C108 H103 -84.52 . . . . no C108 C107 C109 H108 168.96 . . . . no C110 C107 C109 H106 -71.95 . . . . no C110 C107 C109 H107 167.92 . . . . no C103 C107 C108 H103 161.05 . . . . no C110 C107 C109 H108 47.94 . . . . no C103 C107 C110 H109 -165.82 . . . . no C103 C107 C110 H110 74.13 . . . . no C109 C107 C108 H104 155.46 . . . . no C108 C107 C110 H109 -39.95 . . . . no C103 C107 C110 H111 -45.71 . . . . no C16 C11 C12 C13 1.5(10) . . . . no S2 C11 C16 O61 0.6(9) . . . . no C116 C111 C112 H112 179.07 . . . . no C12 C11 C16 C15 -1.5(10) . . . . no S102 C111 C112 H112 -0.29 . . . . no S2 C11 C12 C13 -175.6(6) . . . . no C12 C11 C16 O61 -176.5(6) . . . . no S2 C11 C16 C15 175.6(5) . . . . no C11 C12 C13 C17 -178.3(6) . . . . no H112 C112 C113 C117 6.55 . . . . no H112 C112 C113 C114 -178.54 . . . . no C11 C12 C13 C14 -1.4(10) . . . . no C112 C113 C114 H113 -179.33 . . . . no C14 C13 C17 C19A -66.7(10) . . . . no C14 C13 C17 C20A 50.4(10) . . . . no C117 C113 C114 H113 -4.29 . . . . no C12 C13 C14 C15 1.4(10) . . . . no C17 C13 C14 C15 178.3(6) . . . . no C12 C13 C17 C18A -6.6(10) . . . . no C12 C13 C17 C19A 110.0(9) . . . . no C12 C13 C17 C20A -132.9(9) . . . . no C14 C13 C17 C18A 176.7(8) . . . . no C13 C14 C15 S3 175.4(5) . . . . no C13 C14 C15 C16 -1.6(11) . . . . no H113 C114 C115 C116 176.98 . . . . no H113 C114 C115 S103 -1.75 . . . . no S3 C15 C16 C11 -175.4(5) . . . . no S3 C15 C16 O61 -0.4(9) . . . . no C14 C15 C16 C11 1.6(10) . . . . no C14 C15 C16 O61 176.5(6) . . . . no C113 C117 C118 H116 61.55 . . . . no C119 C117 C120 H122 -178.49 . . . . no C119 C117 C118 H116 -176.68 . . . . no C119 C117 C118 H114 63.27 . . . . no C119 C117 C118 H115 -56.81 . . . . no C120 C117 C118 H116 -57.56 . . . . no C113 C117 C119 H117 59.91 . . . . no C113 C117 C120 H120 -179.55 . . . . no C113 C117 C119 H118 -60.20 . . . . no C113 C117 C119 H119 179.84 . . . . no C120 C117 C118 H114 -177.61 . . . . no C120 C117 C118 H115 62.31 . . . . no C113 C117 C118 H114 -58.50 . . . . no C113 C117 C118 H115 -178.59 . . . . no C119 C117 C120 H121 -58.48 . . . . no C113 C117 C120 H121 60.66 . . . . no C113 C117 C120 H122 -59.35 . . . . no C118 C117 C120 H120 -57.60 . . . . no C118 C117 C120 H121 -177.40 . . . . no C118 C117 C120 H122 62.59 . . . . no C119 C117 C120 H120 61.31 . . . . no C120 C117 C119 H117 178.23 . . . . no C120 C117 C119 H118 58.11 . . . . no C120 C117 C119 H119 -61.85 . . . . no C118 C117 C119 H119 56.17 . . . . no C118 C117 C119 H117 -63.75 . . . . no C118 C117 C119 H118 176.13 . . . . no S3 C21 C26 C25 177.4(6) . . . . no S103 C121 C122 H123 4.00 . . . . no S3 C21 C22 C23 179.8(7) . . . . no C126 C121 C122 H123 -177.06 . . . . no C26 C21 C22 C23 0.3(12) . . . . no S3 C21 C26 O54 3.9(10) . . . . no C22 C21 C26 C25 -3.1(11) . . . . no C22 C21 C26 O54 -176.6(7) . . . . no H123 C122 C123 C127 -1.89 . . . . no H123 C122 C123 C124 177.14 . . . . no C21 C22 C23 C24 2.6(13) . . . . no C21 C22 C23 C27 180.0(8) . . . . no C27 C23 C24 C25 179.7(8) . . . . no C22 C23 C27 C28A -33.6(13) . . . . no C22 C23 C27 C29A -155.5(11) . . . . no C22 C23 C27 C30A 80.1(12) . . . . no C24 C23 C27 C28A 143.8(10) . . . . no C24 C23 C27 C29A 21.9(14) . . . . no C22 C23 C24 C25 -2.7(13) . . . . no C127 C123 C124 H124 0.77 . . . . no C24 C23 C27 C30A -102.5(11) . . . . no C122 C123 C124 H124 -178.27 . . . . no H124 C124 C125 C126 179.34 . . . . no H124 C124 C125 S104 -0.41 . . . . no C23 C24 C25 S4 179.0(7) . . . . no C23 C24 C25 C26 0.1(13) . . . . no S4 C25 C26 O54 -2.5(11) . . . . no C24 C25 C26 C21 2.9(12) . . . . no S4 C25 C26 C21 -176.0(6) . . . . no C24 C25 C26 O54 176.4(7) . . . . no C130 C127 C129 H128 61.85 . . . . no C123 C127 C130 H131 -179.13 . . . . no C130 C127 C129 H129 -58.19 . . . . no C130 C127 C129 H130 -178.12 . . . . no C128 C127 C129 H130 63.20 . . . . no C123 C127 C128 H125 -179.90 . . . . no C123 C127 C128 H126 60.07 . . . . no C123 C127 C128 H127 -59.96 . . . . no C129 C127 C128 H125 56.27 . . . . no C123 C127 C130 H132 61.00 . . . . no C123 C127 C130 H133 -59.09 . . . . no C128 C127 C129 H129 -176.88 . . . . no C128 C127 C130 H131 58.50 . . . . no C128 C127 C130 H132 -61.36 . . . . no C128 C127 C130 H133 178.54 . . . . no C129 C127 C130 H131 -58.77 . . . . no C129 C127 C128 H126 -63.77 . . . . no C129 C127 C128 H127 176.21 . . . . no C130 C127 C128 H125 -60.94 . . . . no C128 C127 C129 H128 -56.83 . . . . no C129 C127 C130 H132 -178.63 . . . . no C129 C127 C130 H133 61.27 . . . . no C123 C127 C129 H128 178.97 . . . . no C130 C127 C128 H126 179.02 . . . . no C130 C127 C128 H127 59.00 . . . . no C123 C127 C129 H129 58.93 . . . . no C123 C127 C129 H130 -61.00 . . . . no C32 C31 C36 O71 179.3(6) . . . . no S4 C31 C36 O71 0.1(9) . . . . no S4 C31 C36 C35 -178.9(5) . . . . no C32 C31 C36 C35 0.3(10) . . . . no C136 C131 C132 H134 -179.26 . . . . no C36 C31 C32 C33 -2.1(10) . . . . no S4 C31 C32 C33 177.1(5) . . . . no S104 C131 C132 H134 0.86 . . . . no C31 C32 C33 C37 -174.0(6) . . . . no H134 C132 C133 C137 3.75 . . . . no C31 C32 C33 C34 3.3(10) . . . . no H134 C132 C133 C134 -179.66 . . . . no C37 C33 C34 C35 174.5(6) . . . . no C32 C33 C34 C35 -2.8(10) . . . . no C32 C33 C37 C38A -134.1(8) . . . . no C137 C133 C134 H135 -4.39 . . . . no C32 C33 C37 C39A 110.5(9) . . . . no C132 C133 C134 H135 179.02 . . . . no C32 C33 C37 C40A -16.2(10) . . . . no C34 C33 C37 C38A 48.7(9) . . . . no C34 C33 C37 C39A -66.8(10) . . . . no C34 C33 C37 C40A 166.6(8) . . . . no C33 C34 C35 S1 -178.1(5) . . . . no H135 C134 C135 S101 -0.74 . . . . no H135 C134 C135 C136 -179.53 . . . . no C33 C34 C35 C36 1.1(10) . . . . no S1 C35 C36 C31 179.3(5) . . . . no C34 C35 C36 O71 -178.8(6) . . . . no C34 C35 C36 C31 0.2(10) . . . . no S1 C35 C36 O71 0.3(9) . . . . no C140 C137 C139 H139 -80.94 . . . . no C140 C137 C139 H140 159.00 . . . . no C138 C137 C139 H141 -79.15 . . . . no C133 C137 C140 H142 -72.71 . . . . no C133 C137 C140 H143 167.26 . . . . no C133 C137 C140 H144 47.23 . . . . no C138 C137 C140 H142 170.35 . . . . no C138 C137 C140 H143 50.32 . . . . no C138 C137 C140 H144 -69.72 . . . . no C140 C137 C139 H141 39.07 . . . . no C133 C137 C139 H140 -82.80 . . . . no C133 C137 C139 H141 157.27 . . . . no C138 C137 C139 H139 160.83 . . . . no C138 C137 C139 H140 40.78 . . . . no C133 C137 C138 H138 -60.93 . . . . no C139 C137 C138 H136 51.71 . . . . no C139 C137 C138 H137 -68.15 . . . . no C139 C137 C138 H138 171.93 . . . . no C140 C137 C138 H136 -65.87 . . . . no C133 C137 C138 H136 178.85 . . . . no C133 C137 C138 H137 58.99 . . . . no C133 C137 C139 H139 37.25 . . . . no C139 C137 C140 H144 170.99 . . . . no C140 C137 C138 H137 174.27 . . . . no C140 C137 C138 H138 54.35 . . . . no C139 C137 C140 H143 -68.98 . . . . no C139 C137 C140 H142 51.05 . . . . no H146 C142 C143 O144 -70.31 . . . . no H145 C142 C143 H148 166.25 . . . . no O141 C142 C143 H148 -72.74 . . . . no H146 C142 C143 H147 171.06 . . . . no H146 C142 C143 H148 48.29 . . . . no O41 C42 C43 O44 -175.4(7) . . . . no H145 C142 C143 O144 47.65 . . . . no H145 C142 C143 H147 -70.98 . . . . no O141 C142 C143 H147 50.03 . . . . no O44 C45 C46 O47 78.4(9) . . . . no O144 C145 C146 H152 167.54 . . . . no H149 C145 C146 O147 48.94 . . . . no H149 C145 C146 H151 169.45 . . . . no O144 C145 C146 H151 48.37 . . . . no H149 C145 C146 H152 -71.39 . . . . no H150 C145 C146 O147 166.79 . . . . no H150 C145 C146 H152 46.47 . . . . no H150 C145 C146 H151 -72.70 . . . . no H154 C148 C149 O150 -65.70 . . . . no H153 C148 C149 O150 172.75 . . . . no H153 C148 C149 H155 -65.76 . . . . no H154 C148 C149 H155 55.79 . . . . no H154 C148 C149 H156 172.95 . . . . no H153 C148 C149 H156 51.40 . . . . no O147 C148 C149 H156 -67.83 . . . . no O147 C148 C149 H155 175.01 . . . . no O47 C48 C49 O50 -64.8(10) . . . . no H157 C151 C152 O153 -67.13 . . . . no H157 C151 C152 H159 171.57 . . . . no O50 C51 C52 O54 -170.2(6) . . . . no H158 C151 C152 H160 172.02 . . . . no O150 C151 C152 H159 50.57 . . . . no O150 C151 C152 H160 -66.75 . . . . no H158 C151 C152 O153 50.65 . . . . no H158 C151 C152 H159 -70.65 . . . . no H157 C151 C152 H160 54.25 . . . . no O61 C62 C63 C64 -91.3(8) . . . . no H161 C162 C163 C164 -117.15 . . . . no H161 C162 C163 C168 56.40 . . . . no H162 C162 C163 C164 0.50 . . . . no H162 C162 C163 C168 174.05 . . . . no O61 C62 C63 C68 89.3(8) . . . . no C164 C163 C168 H167 179.83 . . . . no C62 C63 C64 C65 179.0(6) . . . . no C68 C63 C64 C65 -1.6(10) . . . . no C162 C163 C164 H163 -6.12 . . . . no C168 C163 C164 H163 179.97 . . . . no C162 C163 C168 H167 6.60 . . . . no C64 C63 C68 C67 0.1(11) . . . . no C62 C63 C68 C67 179.6(7) . . . . no H163 C164 C165 C166 -180.00 . . . . no C63 C64 C65 C66 3.0(11) . . . . no H163 C164 C165 H164 -0.14 . . . . no C163 C164 C165 H164 179.84 . . . . no H164 C165 C166 C167 -179.85 . . . . no H164 C165 C166 H165 0.03 . . . . no C164 C165 C166 H165 179.88 . . . . no C64 C65 C66 C67 -2.9(13) . . . . no C165 C166 C167 H166 -179.98 . . . . no H165 C166 C167 C168 -179.88 . . . . no C65 C66 C67 C68 1.3(14) . . . . no H165 C166 C167 H166 0.14 . . . . no C66 C67 C68 C63 0.1(13) . . . . no C166 C167 C168 H167 -179.85 . . . . no H166 C167 C168 H167 0.14 . . . . no H166 C167 C168 C163 180.00 . . . . no H168 C172 C173 C178 -47.72 . . . . no O71 C72 C73 C78 -78.6(10) . . . . no H169 C172 C173 C174 6.78 . . . . no H168 C172 C173 C174 126.13 . . . . no O71 C72 C73 C74 99.0(8) . . . . no H169 C172 C173 C178 -167.07 . . . . no C178 C173 C174 H170 -179.95 . . . . no C172 C173 C174 H170 6.18 . . . . no C174 C173 C178 H174 179.86 . . . . no C72 C73 C74 C75 -179.9(8) . . . . no C78 C73 C74 C75 -2.3(13) . . . . no C72 C73 C78 C77 178.4(9) . . . . no C74 C73 C78 C77 0.8(15) . . . . no C172 C173 C178 H174 -6.32 . . . . no C73 C74 C75 C76 1.8(16) . . . . no C173 C174 C175 H171 179.84 . . . . no H170 C174 C175 C176 -179.90 . . . . no H170 C174 C175 H171 -0.22 . . . . no H171 C175 C176 H172 0.33 . . . . no C74 C75 C76 C77 0.3(19) . . . . no H171 C175 C176 C177 -180.00 . . . . no C174 C175 C176 H172 -180.00 . . . . no C175 C176 C177 H173 -179.90 . . . . no H172 C176 C177 C178 180.00 . . . . no H172 C176 C177 H173 -0.23 . . . . no C75 C76 C77 C78 -2(2) . . . . no C76 C77 C78 C73 1.3(18) . . . . no H173 C177 C178 C173 -179.95 . . . . no H173 C177 C178 H174 0.21 . . . . no C176 C177 C178 H174 180.00 . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 C72 3.500(9) . . no S1 O41 3.015(5) . . no S1 O71 3.035(5) . . no S1 C42 3.571(9) . . no S2 O41 2.977(6) . . no S2 O61 3.026(5) . . no S2 C42 3.529(10) . . no S2 C62 3.654(8) . . no S3 O54 3.012(5) . . no S3 C51 3.568(10) . . no S3 C62 3.546(8) . . no S3 O61 3.031(5) . . no S4 O71 3.018(5) . . no S4 O54 3.033(6) . . no S4 C52 3.259(8) . . no S4 C72 3.578(8) . . no S101 O171 3.025(5) . . no S1 H42B 3.0942 . . no S101 O141 3.021(6) . . no S1 H242 3.0778 . . no S101 C172 3.606(8) . . no S1 H72B 2.9645 . . no S101 C143 3.527(12) . . no S2 H42A 3.1122 . . no S2 H62A 2.9891 . 2_656 no S102 C142 3.427(12) . . no S102 C262 3.51(3) . . no S102 O141 3.014(6) . . no S102 O161 3.045(7) . . no S103 C262 3.44(3) . . no S3 H51A 2.9264 . . no S103 C162 3.50(2) . . no S3 H67 2.8498 . 2_756 no S3 H62B 3.0424 . . no S103 O153 3.021(6) . . no S103 C152 3.535(12) . . no S103 O161 3.028(6) . . no S104 C152 3.603(12) . . no S104 O153 3.032(6) . . no S4 H72A 3.1393 . . no S4 H269 2.9394 . 1_655 no S4 H168 2.9475 . 1_655 no S4 H52A 2.7285 . . no S4 H8A 2.9314 . 1_655 no S104 O171 3.025(5) . . no S104 C172 3.524(9) . . no S101 H128 2.9148 . 1_455 no S101 H148 3.0591 . . no S101 H72A 2.8897 . 1_455 no S101 H168 3.1604 . . no S101 H269 3.1405 . . no S102 H261 3.0007 . . no S102 H108 2.9433 . 2_555 no S102 H146 3.1200 . . no S103 H160 3.0370 . . no S103 H162 2.9651 . . no S103 H262 2.9267 . . no S104 H159 3.1165 . . no S104 H169 3.0170 . . no S104 H268 3.0245 . . no S104 H38E 2.9352 . . no O41 S2 2.977(6) . . no O41 S1 3.015(5) . . no O41 C35 3.374(9) . . no O41 O71 3.203(7) . . no O41 C11 3.262(8) . . no O44 O47 3.059(8) . . no O47 C67 3.391(11) . . no O47 O50 2.870(9) . . no O47 C43 3.225(10) . . no O47 O44 3.059(8) . . no O47 C51 3.090(10) . . no O50 O47 2.870(9) . . no O54 S3 3.012(5) . . no O54 S4 3.033(6) . . no O54 C15 3.250(9) . . no O54 C31 3.419(9) . . no O61 S2 3.026(5) . . no O61 S3 3.031(5) . . no O71 S1 3.035(5) . . no O71 O41 3.203(7) . . no O71 S4 3.018(5) . . no O141 C135 3.352(9) . . no O141 S102 3.014(6) . . no O141 S101 3.021(6) . . no O141 C111 3.251(10) . . no O144 C265 3.206(13) . 2_565 no O144 C148 3.033(14) . . no O144 O147 2.987(13) . . no O47 H51B 2.5386 . . no O147 C151 3.409(15) . . no O147 C275 3.292(16) . . no O147 O144 2.987(13) . . no O147 O150 2.738(14) . . no O50 H9C 2.7752 . 1_655 no O150 O147 2.738(14) . . no O153 S104 3.032(6) . . no O153 S103 3.021(6) . . no O153 C115 3.364(10) . . no O153 C131 3.350(9) . . no O61 H43B 2.7860 . . no O161 S103 3.028(6) . . no O161 S102 3.045(7) . . no O71 H43A 2.7947 . . no O171 S101 3.025(5) . . no O71 H52B 2.8978 . . no O171 S104 3.025(5) . . no O144 H154 2.3277 . . no O144 H264 2.3835 . 2_565 no O147 H236 2.7496 . 1_565 no O147 H136 2.6671 . 1_565 no O161 H267 2.3444 . . no O161 H145 2.8170 . . no O171 H270 2.7823 . . no O171 H147 2.5906 . . no O171 H174 2.9067 . . no C4 C12 3.404(11) . . no C11 O41 3.262(8) . . no C12 C4 3.404(11) . . no C15 O54 3.250(9) . . no C19A C30A 3.53(2) . 2_766 no C19B C19B 3.44(3) . 2_666 no C30A C19A 3.53(2) . 2_766 no C31 O54 3.419(9) . . no C35 O41 3.374(9) . . no C42 S2 3.529(10) . . no C42 S1 3.571(9) . . no C43 O47 3.225(10) . . no C51 O47 3.090(10) . . no C51 S3 3.568(10) . . no C52 S4 3.259(8) . . no C62 S2 3.654(8) . . no C62 S3 3.546(8) . . no C67 O47 3.391(11) . . no C72 S1 3.500(9) . . no C72 S4 3.578(8) . . no C74 C208 3.564(17) . 1_655 no C1 H242 3.0140 . . no C2 H242 2.8570 . . no C2 H8C 2.7313 . . no C2 H142 3.0310 . . no C2 H10B 2.7716 . . no C4 H12 2.7641 . . no C4 H9B 2.7893 . . no C4 H9C 2.8429 . . no C5 H42A 2.9823 . . no C5 H12 2.7268 . . no C8 H2 2.8196 . . no C9 H4 2.5195 . . no C10 H169 2.9355 . . no C10 H30D 3.0424 . 1_455 no C10 H268 2.8871 . . no C10 H2 2.9371 . . no C11 H62A 3.0634 . . no C111 O141 3.251(10) . . no C12 H18A 2.9250 . . no C12 H18C 2.6264 . . no C12 H18F 2.7335 . . no C12 H18D 2.7826 . . no C14 H20E 2.5545 . . no C14 H20D 3.0446 . . no C14 H19B 2.8055 . . no C14 H20B 2.7395 . . no C15 H62B 3.0789 . . no C115 O153 3.364(10) . . no C18A H12 2.4501 . . no C18B H12 2.5098 . . no C19A H14 2.9803 . . no C19A H30C 2.9750 . 2_766 no C19B H19D 2.8715 . 2_666 no C20A H38A 2.8394 . . no C20A H14 2.7717 . . no C20B H14 2.5489 . . no C21 H51A 2.9940 . . no C21 H14 2.8437 . . no C22 H30B 2.8390 . . no C22 H28D 2.4719 . . no C22 H28A 2.6791 . . no C22 H14 3.0157 . . no C22 H28B 2.8134 . . no C24 H30D 2.5236 . . no C24 H29F 3.0087 . . no C24 H29A 2.5079 . . no C24 H274 3.0796 . 1_655 no C24 H29D 2.7024 . . no C25 H52A 2.7043 . . no C25 H32 3.0848 . . no C25 H9A 3.0433 . 1_655 no C26 H51A 2.8307 . . no C28A H22 2.5355 . . no C28B H22 2.5603 . . no C29A H24 2.5451 . . no C29B H48B 2.9270 . 1_565 no C29B H24 2.6460 . . no C30A H19B 2.7948 . 2_766 no C30B H24 2.8331 . . no C131 O153 3.350(9) . . no C31 H72A 2.9800 . . no C32 H40D 2.8958 . . no C32 H39E 2.8144 . . no C32 H40A 3.0145 . . no C32 H40F 2.5924 . . no C32 H40C 2.7542 . . no C34 H39A 2.7020 . . no C34 H129 3.0352 . . no C34 H124 2.9243 . . no C34 H38B 2.6050 . . no C34 H38E 2.8102 . . no C35 H72B 2.9976 . . no C35 H129 3.0454 . . no C135 O141 3.352(9) . . no C38A H34 2.6448 . . no C38A H20A 3.0979 . . no C38B H34 2.6952 . . no C39A H34 3.0404 . . no C40A H46B 3.0900 . 1_565 no C40A H32 2.5818 . . no C40B H46B 3.0846 . 1_565 no C40B H32 2.4933 . . no C142 S102 3.427(12) . . no C43 H52B 2.9755 . . no C143 S101 3.527(12) . . no C143 C178 3.249(16) . . no C145 C176 3.534(18) . . no C145 C177 2.606(19) . . no C145 C178 2.975(17) . . no C146 C176 3.58(2) . . no C146 C177 3.18(2) . . no C46 H40E 3.0645 . 1_545 no C148 C167 3.441(17) . . no C48 H29E 2.9802 . 1_545 no C148 O144 3.033(14) . . no C148 C267 3.294(13) . . no C48 H51B 3.0608 . . no C149 C268 3.521(15) . . no C149 C267 3.172(15) . . no C151 O147 3.409(15) . . no C151 C268 3.560(15) . . no C52 H43A 2.9437 . . no C152 S104 3.603(12) . . no C152 S103 3.535(12) . . no C162 S103 3.50(2) . . no C64 H45B 3.0358 . . no C64 H4 3.0165 . 2_656 no C65 H18C 2.9988 . 2_656 no C65 H45B 2.8191 . . no C66 H45B 3.0602 . . no C66 H9B 3.0906 . 2_656 no C167 C167 3.5270 . 2_565 no C167 C168 3.0710 . 2_565 no C167 C148 3.441(17) . . no C168 C168 3.2085 . 2_565 no C168 C167 3.0710 . 2_565 no C172 S101 3.606(8) . . no C172 S104 3.524(9) . . no C73 H205 3.0892 . 1_655 no C74 H104 2.9147 . 1_655 no C74 H205 2.9018 . 1_655 no C75 H40B 3.0405 . 1_545 no C176 C146 3.58(2) . . no C176 C145 3.534(18) . . no C76 H172 3.0747 . 1_645 no C177 C146 3.18(2) . . no C177 C145 2.606(19) . . no C178 C145 2.975(17) . . no C178 C143 3.249(16) . . no C78 H52B 3.0430 . . no C101 H128 3.0548 . 1_455 no C101 H135 2.9490 . . no C101 H125 3.0467 . 1_455 no C102 H135 3.0340 . . no C102 H205 2.4789 . . no C102 H105 3.0425 . . no C102 H104 2.4736 . . no C104 H208 2.8283 . . no C104 H210 2.3979 . . no C104 H108 2.6793 . . no C104 H110 3.0068 . . no C104 H107 2.9258 . . no C104 H112 3.0845 . . no C105 H146 2.9803 . . no C105 H125 3.0859 . 1_455 no C105 H112 2.9459 . . no C106 H125 3.0436 . 1_455 no C208 C74 3.564(17) . 1_455 no C108 H101 2.4756 . . no C109 H102 2.6945 . . no C109 H261 2.7618 . 2_555 no C110 H102 2.9827 . . no C111 H261 2.7468 . . no C112 H118 2.9651 . . no C112 H210 2.9829 . 2_555 no C112 H121 2.6671 . . no C112 H122 3.0804 . . no C114 H114 2.6124 . . no C114 H116 2.9451 . . no C115 H162 3.0421 . . no C115 H262 2.6891 . . no C118 H113 2.5094 . . no C119 H127 2.9199 . 2_655 no C120 H112 2.6447 . . no C121 H113 2.9664 . . no C121 H160 2.9287 . . no C122 H113 3.0506 . . no C122 H127 2.7199 . . no C122 H126 2.8190 . . no C124 H134 3.0633 . . no C124 H133 2.7889 . . no C124 H129 2.7358 . . no C124 H39A 2.8090 . . no C125 H134 2.9777 . . no C125 H159 3.0417 . . no C128 H123 2.4741 . . no C129 H124 2.8003 . . no C129 H148 2.9816 . 1_655 no C130 H72B 3.0740 . . no C130 H124 3.0136 . . no C131 H8C 3.0867 . . no C131 H268 2.9552 . . no C131 H169 2.9970 . . no C132 H2 2.9463 . . no C132 H240 2.9147 . . no C132 H242 2.8165 . . no C132 H8C 3.0269 . . no C132 H239 2.6950 . . no C132 H139 2.5787 . . no C134 H144 2.9675 . . no C134 H238 2.7121 . . no C134 H137 2.8998 . . no C134 H237 2.8647 . . no C134 H138 2.5929 . . no C135 H168 3.0221 . . no C135 H269 3.0453 . . no C138 H135 2.4882 . . no C139 H134 2.6483 . . no C142 H264 2.9932 . 2_565 no C143 H174 2.7167 . . no C143 H158 3.0545 . . no C145 H154 2.8143 . . no C145 H173 2.2465 . . no C145 H174 2.9153 . . no C146 H207 2.9938 . 1_565 no C146 H173 2.8661 . . no C148 H157 2.9546 . . no C148 H266 2.6109 . . no C149 H120 2.8685 . 1_565 no C149 H266 2.3734 . . no C149 H267 3.0929 . . no C151 H154 2.9107 . . no C151 H267 2.6655 . . no C262 S103 3.44(3) . . no C262 S102 3.51(3) . . no C265 O144 3.206(13) . 2_565 no C165 H155 2.9960 . . no C166 H155 3.0843 . . no C167 H167 2.3400 . 2_565 no C267 C148 3.294(13) . . no C167 H154 3.0125 . . no C267 C149 3.172(15) . . no C168 H167 2.7674 . 2_565 no C268 C149 3.521(15) . . no C168 H166 2.4924 . 2_565 no C268 C151 3.560(15) . . no C173 H149 3.0924 . . no C275 O147 3.292(16) . . no C176 H76 3.0482 . 1_465 no C176 H149 2.7902 . . no C177 H150 2.7781 . . no C177 H149 1.7813 . . no C177 H152 3.0016 . . no C178 H149 2.0160 . . no C178 H147 2.6126 . . no C208 H101 2.5253 . . no C209 H151 2.9103 . 1_545 no C210 H102 2.6088 . . no C238 H135 2.4850 . . no C239 H134 2.6524 . . no C239 H116 3.0804 . . no C240 H134 3.0795 . . no C265 H146 3.0552 . 2_565 no C267 H155 2.3509 . . no C267 H154 3.0221 . . no C268 H157 2.6149 . . no C268 H155 2.7557 . . no C274 H158 3.0039 . . no C277 H149 3.0962 . . no C278 H149 2.9997 . . no C278 H24 2.8256 . 1_455 no H2 H8C 2.2494 . . no H2 C132 2.9463 . . no H2 C10 2.9371 . . no H2 H10B 2.3912 . . no H2 C8 2.8196 . . no H4 H9C 2.3439 . . no H4 H9B 2.2563 . . no H4 C64 3.0165 . 2_656 no H4 C9 2.5195 . . no H8A S4 2.9314 . 1_455 no H8A H10A 2.4804 . . no H8A H9A 2.4503 . . no H8A H52A 2.5540 . 1_455 no H8B H9C 2.5437 . . no H8C H10B 2.5125 . . no H8C C132 3.0269 . . no H8C H2 2.2494 . . no H8C C2 2.7313 . . no H8C C131 3.0867 . . no H9A H10A 2.4387 . . no H9A H8A 2.4503 . . no H9A C25 3.0433 . 1_455 no H9B H10C 2.4874 . . no H9B C4 2.7893 . . no H9B H4 2.2563 . . no H9B C66 3.0906 . 2_656 no H9C O50 2.7752 . 1_455 no H9C H4 2.3439 . . no H9C H8B 2.5437 . . no H9C C4 2.8429 . . no H10A H8A 2.4804 . . no H10A H9A 2.4387 . . no H10A H169 2.5492 . . no H10A H268 2.5040 . . no H10A H30D 2.3010 . 1_455 no H10B H268 2.4120 . . no H10B H169 2.4558 . . no H10B C2 2.7716 . . no H10B H8C 2.5125 . . no H10B H2 2.3912 . . no H10C H9B 2.4874 . . no H12 H18A 2.4395 . . no H12 H18F 2.1158 . . no H12 C18B 2.5098 . . no H12 H18D 2.4994 . . no H12 C18A 2.4501 . . no H12 C5 2.7268 . . no H12 C4 2.7641 . . no H12 H18C 2.0314 . . no H14 H20B 2.2249 . . no H14 C19A 2.9803 . . no H14 C20A 2.7717 . . no H14 C21 2.8437 . . no H14 C22 3.0157 . . no H14 H20E 1.9397 . . no H14 H19B 2.4545 . . no H14 C20B 2.5489 . . no H18A C12 2.9250 . . no H18A H12 2.4395 . . no H18B H19A 2.3864 . . no H18B H20C 2.5347 . . no H18C C12 2.6264 . . no H18C H12 2.0314 . . no H18C H65 2.4285 . 2_656 no H18C C65 2.9988 . 2_656 no H18C H19C 2.5279 . . no H18D H20D 2.5279 . . no H18D H12 2.4994 . . no H18D C12 2.7826 . . no H18E H20F 2.4939 . . no H18F H19F 2.4215 . . no H18F H12 2.1158 . . no H18F C12 2.7335 . . no H19A H65 2.5852 . 1_565 no H19A H18B 2.3864 . . no H19B H20B 2.3641 . . no H19B C14 2.8055 . . no H19B H30B 2.4532 . 2_766 no H19B H30C 2.2903 . 2_766 no H19B H14 2.4545 . . no H19B C30A 2.7948 . 2_766 no H19C H18C 2.5279 . . no H19D H19D 2.5653 . 2_666 no H19D H65 2.5699 . 1_565 no H19D H19F 2.3322 . 2_666 no H19D H20F 2.3850 . . no H19D C19B 2.8715 . 2_666 no H19E H20E 2.5761 . . no H19F H18F 2.4215 . . no H19F H19D 2.3322 . 2_666 no H19F H65 2.4120 . 2_656 no H20A H38A 2.1607 . . no H20A C38A 3.0979 . . no H20B H19B 2.3641 . . no H20B C14 2.7395 . . no H20B H14 2.2249 . . no H20C H18B 2.5347 . . no H20D C14 3.0446 . . no H20D H40D 2.2660 . . no H20D H18D 2.5279 . . no H20E C14 2.5545 . . no H20E H19E 2.5761 . . no H20E H14 1.9397 . . no H20F H18E 2.4939 . . no H20F H19D 2.3850 . . no H22 H28A 2.0779 . . no H22 H28B 2.5774 . . no H22 C28B 2.5603 . . no H22 C28A 2.5355 . . no H22 H28D 1.8635 . . no H24 C30B 2.8331 . . no H24 C278 2.8256 . 1_655 no H24 H29A 1.8527 . . no H24 H30D 2.2766 . . no H24 H29D 2.1355 . . no H24 C29A 2.5451 . . no H24 H274 2.2216 . 1_655 no H24 C29B 2.6460 . . no H28A H22 2.0779 . . no H28A C22 2.6791 . . no H28A H30B 2.4325 . . no H28B H22 2.5774 . . no H28B H29C 2.5115 . . no H28B C22 2.8134 . . no H28C H30C 2.5900 . . no H28C H29C 2.4398 . . no H28D H22 1.8635 . . no H28D C22 2.4719 . . no H28E H29F 2.5325 . . no H28E H29E 2.4675 . . no H28F H30E 2.2810 . . no H29A H24 1.8527 . . no H29A C24 2.5079 . . no H29B H30C 2.4484 . . no H29B H30A 2.5747 . . no H29C H28B 2.5115 . . no H29C H28C 2.4398 . . no H29C H48B 2.5517 . 1_565 no H29D H24 2.1355 . . no H29D H30F 2.4429 . . no H29D C24 2.7024 . . no H29E H48B 2.3742 . 1_565 no H29E H28E 2.4675 . . no H29E C48 2.9802 . 1_565 no H29E H30F 2.4735 . . no H29F H28E 2.5325 . . no H29F C24 3.0087 . . no H30A H29B 2.5747 . . no H30B H28A 2.4325 . . no H30B C22 2.8390 . . no H30B H19B 2.4532 . 2_766 no H30B H66 2.5953 . 2_756 no H30C H19B 2.2903 . 2_766 no H30C C19A 2.9750 . 2_766 no H30C H28C 2.5900 . . no H30C H29B 2.4484 . . no H30D C24 2.5236 . . no H30D C10 3.0424 . 1_655 no H30D H10A 2.3010 . 1_655 no H30D H24 2.2766 . . no H30E H28F 2.2810 . . no H30F H29D 2.4429 . . no H30F H29E 2.4735 . . no H32 H40D 2.5871 . . no H32 H40F 1.9764 . . no H32 C40A 2.5818 . . no H32 C40B 2.4933 . . no H32 H40C 2.1736 . . no H32 H274 2.5613 . 1_655 no H32 H40A 2.5844 . . no H32 C25 3.0848 . . no H34 H39A 2.5053 . . no H34 C38B 2.6952 . . no H34 C39A 3.0404 . . no H34 H38B 2.0380 . . no H34 H38E 2.2026 . . no H34 C38A 2.6448 . . no H38A H40A 2.4404 . . no H38A H20A 2.1607 . . no H38A C20A 2.8394 . . no H38B C34 2.6050 . . no H38B H34 2.0380 . . no H38C H39C 2.3533 . . no H38C H40B 2.5160 . . no H38D H40D 2.5973 . . no H38E H34 2.2026 . . no H38E C34 2.8102 . . no H38E S104 2.9352 . . no H38E H39D 2.4788 . . no H38F H40E 2.4307 . . no H38F H39F 2.5443 . . no H39A C34 2.7020 . . no H39A C124 2.8090 . . no H39A H124 2.4747 . . no H39A H34 2.5053 . . no H39B H40C 2.5085 . . no H39C H38C 2.3533 . . no H39D H38E 2.4788 . . no H39E H40F 2.4706 . . no H39E C32 2.8144 . . no H39F H38F 2.5443 . . no H39F H40E 2.5409 . . no H40A H38A 2.4404 . . no H40A C32 3.0145 . . no H40A H32 2.5844 . . no H40B C75 3.0405 . 1_565 no H40B H38C 2.5160 . . no H40B H75 2.4308 . 1_565 no H40C H32 2.1736 . . no H40C H39B 2.5085 . . no H40C C32 2.7542 . . no H40D H20D 2.2660 . . no H40D C32 2.8958 . . no H40D H32 2.5871 . . no H40D H38D 2.5973 . . no H40E H39F 2.5409 . . no H40E H46B 2.4195 . 1_565 no H40E H38F 2.4307 . . no H40E C46 3.0645 . 1_565 no H40F C32 2.5924 . . no H40F H39E 2.4706 . . no H40F H32 1.9764 . . no H42A C5 2.9823 . . no H42A S2 3.1122 . . no H42B S1 3.0942 . . no H43A C52 2.9437 . . no H43A H52B 2.1056 . . no H43A O71 2.7947 . . no H43B H45B 2.0897 . . no H43B O61 2.7860 . . no H45B C65 2.8191 . . no H45B H43B 2.0897 . . no H45B C64 3.0358 . . no H45B C66 3.0602 . . no H46A H48B 2.2020 . . no H46B H40E 2.4195 . 1_545 no H46B H48A 2.3108 . . no H46B C40A 3.0900 . 1_545 no H46B C40B 3.0846 . 1_545 no H48A H46B 2.3108 . . no H48B H46A 2.2020 . . no H48B C29B 2.9270 . 1_545 no H48B H29E 2.3742 . 1_545 no H48B H29C 2.5517 . 1_545 no H49A H51B 2.2384 . . no H51A S3 2.9264 . . no H51A C21 2.9940 . . no H51A C26 2.8307 . . no H51B H49A 2.2384 . . no H51B C48 3.0608 . . no H51B O47 2.5386 . . no H52A S4 2.7285 . . no H52A H8A 2.5540 . 1_655 no H52A C25 2.7043 . . no H52B H43A 2.1056 . . no H52B C78 3.0430 . . no H52B C43 2.9755 . . no H52B O71 2.8978 . . no H62A C11 3.0634 . . no H62A H64 2.4127 . . no H62A S2 2.9891 . 2_656 no H62B H68 2.4103 . . no H62B C15 3.0789 . . no H62B S3 3.0424 . . no H64 H62A 2.4127 . . no H65 H19F 2.4120 . 2_656 no H65 H19A 2.5852 . 1_545 no H65 H19D 2.5699 . 1_545 no H65 H18C 2.4285 . 2_656 no H66 H30B 2.5953 . 2_756 no H67 S3 2.8498 . 2_756 no H68 H62B 2.4103 . . no H72A C31 2.9800 . . no H72A H78 2.5021 . . no H72A S101 2.8897 . 1_655 no H72A S4 3.1393 . . no H72B C35 2.9976 . . no H72B H74 2.3534 . . no H72B C130 3.0740 . . no H72B S1 2.9645 . . no H74 H72B 2.3534 . . no H75 H40B 2.4308 . 1_545 no H76 H273 2.4514 . 1_645 no H76 H172 2.3780 . 1_645 no H76 C176 3.0482 . 1_645 no H78 H72A 2.5021 . . no H101 H205 1.8645 . . no H101 H104 1.8716 . . no H101 C208 2.5253 . . no H101 C108 2.4756 . . no H102 H210 1.8934 . . no H102 C210 2.6088 . . no H102 H110 2.5601 . . no H102 C109 2.6945 . . no H102 C110 2.9827 . . no H102 H108 2.1876 . . no H103 H109 2.2289 . . no H104 C102 2.4736 . . no H104 H101 1.8716 . . no H104 C74 2.9147 . 1_455 no H105 C102 3.0425 . . no H105 H106 2.5381 . . no H105 H107 2.4437 . . no H106 H261 2.2833 . 2_555 no H106 H263 2.5898 . 2_555 no H106 H105 2.5381 . . no H107 C104 2.9258 . . no H107 H105 2.4437 . . no H108 H102 2.1876 . . no H108 H110 2.2424 . . no H108 S102 2.9433 . 2_555 no H108 C104 2.6793 . . no H108 H261 2.4028 . 2_555 no H109 H103 2.2289 . . no H110 C104 3.0068 . . no H110 H102 2.5601 . . no H110 H108 2.2424 . . no H112 C120 2.6447 . . no H112 C105 2.9459 . . no H112 H121 2.0827 . . no H112 C104 3.0845 . . no H113 H114 2.0048 . . no H113 C122 3.0506 . . no H113 C118 2.5094 . . no H113 C121 2.9664 . . no H114 H113 2.0048 . . no H114 H117 2.4662 . . no H114 C114 2.6124 . . no H115 H120 2.4432 . . no H115 H119 2.3498 . . no H116 C114 2.9451 . . no H116 H240 2.3629 . . no H116 H122 2.4440 . . no H116 C239 3.0804 . . no H117 H114 2.4662 . . no H118 C112 2.9651 . . no H118 H121 2.4741 . . no H119 H164 2.4403 . 1_545 no H119 H115 2.3498 . . no H119 H120 2.5232 . . no H120 H115 2.4432 . . no H120 H119 2.5232 . . no H120 C149 2.8685 . 1_545 no H120 H156 2.3973 . 1_545 no H121 H118 2.4741 . . no H121 C112 2.6671 . . no H121 H112 2.0827 . . no H122 C112 3.0804 . . no H122 H116 2.4440 . . no H122 H240 2.5136 . . no H122 H137 2.2140 . . no H123 H164 2.5737 . 2_665 no H123 C128 2.4741 . . no H123 H127 2.1608 . . no H123 H126 2.3484 . . no H124 H133 2.4706 . . no H124 C129 2.8003 . . no H124 C130 3.0136 . . no H124 C34 2.9243 . . no H124 H129 2.2256 . . no H124 H39A 2.4747 . . no H125 C105 3.0859 . 1_655 no H125 H131 2.5360 . . no H125 C106 3.0436 . 1_655 no H125 H128 2.4159 . . no H125 C101 3.0467 . 1_655 no H126 C122 2.8190 . . no H126 H130 2.5306 . . no H126 H123 2.3484 . . no H127 H132 2.5459 . . no H127 C122 2.7199 . . no H127 C119 2.9199 . 2_655 no H127 H123 2.1608 . . no H128 C101 3.0548 . 1_655 no H128 S101 2.9148 . 1_655 no H128 H131 2.4785 . . no H128 H125 2.4159 . . no H129 C34 3.0352 . . no H129 C35 3.0454 . . no H129 C124 2.7358 . . no H129 H124 2.2256 . . no H129 H133 2.4685 . . no H130 H126 2.5306 . . no H130 H148 2.4761 . 1_655 no H131 H125 2.5360 . . no H131 H128 2.4785 . . no H132 H127 2.5459 . . no H133 C124 2.7889 . . no H133 H129 2.4685 . . no H133 H124 2.4706 . . no H134 C139 2.6483 . . no H134 C240 3.0795 . . no H134 C125 2.9777 . . no H134 C124 3.0633 . . no H134 C239 2.6524 . . no H134 H242 2.5430 . . no H134 H139 1.9685 . . no H134 H239 2.1521 . . no H135 H237 2.4126 . . no H135 C138 2.4882 . . no H135 C238 2.4850 . . no H135 C102 3.0340 . . no H135 H238 2.1262 . . no H135 H137 2.5876 . . no H135 H138 1.9744 . . no H135 C101 2.9490 . . no H136 H143 2.4797 . . no H136 O147 2.6671 . 1_545 no H137 H122 2.2140 . . no H137 C134 2.8998 . . no H137 H140 2.4718 . . no H137 H135 2.5876 . . no H138 H144 2.5376 . . no H138 H135 1.9744 . . no H138 C134 2.5929 . . no H139 H134 1.9685 . . no H139 C132 2.5787 . . no H140 H137 2.4718 . . no H141 H143 2.4334 . . no H142 C2 3.0310 . . no H143 H136 2.4797 . . no H143 H141 2.4334 . . no H144 H138 2.5376 . . no H144 C134 2.9675 . . no H145 O161 2.8170 . . no H146 C105 2.9803 . . no H146 C265 3.0552 . 2_565 no H146 H264 2.3525 . 2_565 no H146 S102 3.1200 . . no H147 H158 2.3773 . . no H147 H174 2.2421 . . no H147 O171 2.5906 . . no H147 C178 2.6126 . . no H147 H149 2.1950 . . no H148 S101 3.0591 . . no H148 C129 2.9816 . 1_455 no H148 H130 2.4761 . 1_455 no H148 H174 2.4640 . . no H149 C173 3.0924 . . no H149 C177 1.7813 . . no H149 C178 2.0160 . . no H149 C176 2.7902 . . no H149 H147 2.1950 . . no H149 H173 1.7222 . . no H149 C278 2.9997 . . no H149 C277 3.0962 . . no H149 H174 2.1115 . . no H150 H173 2.1146 . . no H150 C177 2.7781 . . no H151 C209 2.9103 . 1_565 no H151 H154 2.3345 . . no H151 H206 2.5662 . 1_565 no H151 H207 2.4533 . 1_565 no H151 H153 2.1056 . . no H152 C177 3.0016 . . no H152 H173 2.5800 . . no H153 H151 2.1056 . . no H153 H266 2.5065 . . no H154 C151 2.9107 . . no H154 C145 2.8143 . . no H154 O144 2.3277 . . no H154 H151 2.3345 . . no H154 H266 2.5995 . . no H154 C167 3.0125 . . no H154 H157 2.5408 . . no H154 C267 3.0221 . . no H155 C267 2.3509 . . no H155 C166 3.0843 . . no H155 H157 2.3997 . . no H155 C165 2.9960 . . no H155 H267 2.4538 . . no H155 C268 2.7557 . . no H155 H266 1.5947 . . no H156 H120 2.3973 . 1_565 no H157 H154 2.5408 . . no H157 C148 2.9546 . . no H157 H155 2.3997 . . no H157 H267 1.7212 . . no H157 C268 2.6149 . . no H158 C274 3.0039 . . no H158 H270 2.5953 . . no H158 H147 2.3773 . . no H158 C143 3.0545 . . no H159 S104 3.1165 . . no H159 C125 3.0417 . . no H160 S103 3.0370 . . no H160 C121 2.9287 . . no H162 S103 2.9651 . . no H162 C115 3.0421 . . no H162 H163 2.2098 . . no H163 H162 2.2098 . . no H164 H123 2.5737 . 2_665 no H164 H119 2.4403 . 1_565 no H166 C168 2.4924 . 2_565 no H166 H167 1.7780 . 2_565 no H167 H166 1.7780 . 2_565 no H167 C167 2.3400 . 2_565 no H167 C168 2.7674 . 2_565 no H168 S101 3.1604 . . no H168 C135 3.0221 . . no H168 S4 2.9475 . 1_455 no H168 H174 2.5423 . . no H169 C10 2.9355 . . no H169 C131 2.9970 . . no H169 S104 3.0170 . . no H169 H10A 2.5492 . . no H169 H10B 2.4558 . . no H169 H170 2.2448 . . no H170 H169 2.2448 . . no H172 C76 3.0747 . 1_465 no H172 H76 2.3780 . 1_465 no H173 H149 1.7222 . . no H173 H150 2.1146 . . no H173 C146 2.8661 . . no H173 C145 2.2465 . . no H173 H152 2.5800 . . no H174 C145 2.9153 . . no H174 H147 2.2421 . . no H174 H168 2.5423 . . no H174 C143 2.7167 . . no H174 O171 2.9067 . . no H174 H149 2.1115 . . no H174 H148 2.4640 . . no H203 H206 2.4570 . . no H204 H211 2.1007 . . no H205 C74 2.9018 . 1_455 no H205 C102 2.4789 . . no H205 H101 1.8645 . . no H205 C73 3.0892 . 1_455 no H206 H203 2.4570 . . no H206 H209 2.2904 . . no H206 H151 2.5662 . 1_545 no H207 H151 2.4533 . 1_545 no H207 C146 2.9937 . 1_545 no H208 C104 2.8283 . . no H209 H206 2.2904 . . no H210 C104 2.3979 . . no H210 H102 1.8934 . . no H210 C112 2.9829 . 2_555 no H211 H204 2.1007 . . no H236 H243 2.5691 . . no H236 O147 2.7496 . 1_545 no H236 H241 2.4640 . . no H237 H240 2.5828 . . no H237 C134 2.8647 . . no H237 H135 2.4126 . . no H238 H244 2.4709 . . no H238 C134 2.7121 . . no H238 H135 2.1262 . . no H239 C132 2.6950 . . no H239 H242 2.5376 . . no H239 H134 2.1521 . . no H240 C132 2.9147 . . no H240 H237 2.5828 . . no H240 H122 2.5136 . . no H240 H116 2.3629 . . no H241 H236 2.4640 . . no H241 H243 2.5193 . . no H242 C1 3.0140 . . no H242 S1 3.0778 . . no H242 C2 2.8570 . . no H242 C132 2.8165 . . no H242 H134 2.5430 . . no H242 H239 2.5376 . . no H243 H241 2.5193 . . no H243 H236 2.5691 . . no H244 H238 2.4709 . . no H261 H108 2.4028 . 2_555 no H261 C111 2.7468 . . no H261 H263 2.4135 . . no H261 S102 3.0007 . . no H261 H106 2.2833 . 2_555 no H261 C109 2.7618 . 2_555 no H262 C115 2.6891 . . no H262 S103 2.9267 . . no H263 H261 2.4135 . . no H263 H106 2.5898 . 2_555 no H264 C142 2.9932 . 2_565 no H264 O144 2.3835 . 2_565 no H264 H146 2.3525 . 2_565 no H266 C148 2.6109 . . no H266 C149 2.3734 . . no H266 H155 1.5947 . . no H266 H153 2.5065 . . no H266 H154 2.5995 . . no H267 C151 2.6655 . . no H267 H155 2.4538 . . no H267 H157 1.7212 . . no H267 O161 2.3444 . . no H267 C149 3.0929 . . no H268 S104 3.0245 . . no H268 C10 2.8871 . . no H268 C131 2.9552 . . no H268 H10A 2.5040 . . no H268 H10B 2.4120 . . no H269 S101 3.1405 . . no H269 C135 3.0453 . . no H269 S4 2.9394 . 1_455 no H269 H274 2.4283 . . no H270 O171 2.7823 . . no H270 H158 2.5953 . . no H273 H76 2.4514 . 1_465 no H274 H32 2.5613 . 1_455 no H274 H269 2.4283 . . no H274 H24 2.2216 . 1_455 no H274 C24 3.0796 . 1_455 no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # C51 H51B O47 0.9900 2.5400 3.090(10) 115.00 . yes C52 H52A S4 0.9900 2.7300 3.259(8) 114.00 . yes C67 H67 S3 0.9500 2.8500 3.722(10) 153.00 2_756 yes C143 H147 O171 0.9900 2.5900 3.479(15) 149.00 . yes C148 H154 O144 0.9900 2.3300 3.033(14) 127.00 . yes #=============================================================================== data_3c #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H66 O8 S4' _chemical_formula_structural ? _chemical_formula_sum 'C50 H66 O8 S4' _chemical_formula_iupac ? _chemical_formula_weight 923.31 _chemical_compound_source 'see text' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' #=============================================================================== # 6. CRYSTAL DATA _symmetry_cell_setting Triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.7693(10) _cell_length_b 18.219(2) _cell_length_c 20.773(2) _cell_angle_alpha 77.239(15) _cell_angle_beta 88.394(12) _cell_angle_gamma 86.938(12) _cell_volume 5074.5(9) _cell_formula_units_Z 4 _cell_measurement_temperature 150 _cell_measurement_reflns_used 1196 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 20.0 _cell_special_details ; Quoted _cell_measurement_* data items refer to the initial cell determination. The cell parameters as reported in _cell_* are based on the complete data set. ; _exptl_crystal_description 'hexagonal prism' _exptl_crystal_colour colourless _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid 0.300 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.209 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1976 _exptl_absorpt_coefficient_mu 0.237 _exptl_crystal_density_meas_temp ? # Permitted for _exptl_absorpt_correction_type : # analytical 'analytical from crystal shape' # Example: de Meulenaer&Tompa: ABST # cylinder 'cylindrical' # gaussian 'Gaussian from crystal shape' # Example: PLATON/ABSG # integration 'integration from crystal shape' # multi-scan 'symmetry-related measurements' # Example: SADABS, MULABS # none 'no absorption corr. applied' # numerical 'numerical from crystal shape' # psi-scan 'psi-scan corrections' # Example: PLATON/ABSP # refdelf 'refined from delta-F' # Example: SHELXA, DIFABS, DELABS # sphere 'spherical' # Example: PLATON/ABSS _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 150 _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_probe 'x-ray' _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'graphite' _diffrn_measurement_device_type 'Nonius KappaCCD area detector' _diffrn_measurement_method '\f scans and \w scans with \k offset' _diffrn_detector_area_resol_mean 18.4 _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? # number of measured reflections (redundant set) _diffrn_reflns_number 105101 _diffrn_reflns_av_R_equivalents 0.0558 _diffrn_reflns_av_sigmaI/netI 0.0561 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.15 _diffrn_reflns_theta_max 27.46 _diffrn_reflns_theta_full 27.46 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_reduction_process ; ? ; # number of unique reflections _reflns_number_total 23162 # number of reflections > n sig(I) _reflns_number_gt 14423 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Collect (Nonius, 1998)' _computing_cell_refinement 'Denzo (Otwinowski & Minor, 1997)' _computing_data_reduction 'Denzo (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS86 (Sheldrick, 1986)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'PLATON (Spek, 2003)' _computing_publication_material 'PLATON (Spek, 2003)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement on F^2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F^2, conventional R-factors R are based on F, with F set to zero for negative F^2. The observed criterion of F^2 > 2sigma(F^2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(F~o~^2^)+(0.0852P)^2^+4.78P] where P=(F~o~^2^+2Fc^2^)/3' _atom_sites_solution_primary 'direct' _atom_sites_solution_secondary 'difmap' _atom_sites_solution_hydrogens 'geom' # Permitted for _refine_ls_hydrogen_treatment : # refall - refined all H parameters # refxyz - refined H coordinates only # refU - refined H U only # noref - no refinement of H parameters # constr - H parameters constrained # mixed - some constrained, some independent # undef - H-atom parameters not defined _refine_ls_hydrogen_treatment 'mixed' _refine_ls_extinction_method 'none' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 23162 _refine_ls_number_parameters 1110 _refine_ls_number_restraints 48 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1137 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.1903 _refine_ls_wR_factor_gt 0.1628 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.762 _refine_diff_density_min -0.565 _refine_diff_density_rms 0.072 #=============================================================================== # 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_thermal_displace_type _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_calc_flag _atom_site_refinement_flags S101 S Uani 0.51937(5) 0.34055(4) 0.07611(4) 1.000 0.0333(3) . . S102 S Uani 0.88764(5) 0.43659(4) 0.00606(4) 1.000 0.0285(2) . . S103 S Uani 0.92452(5) 0.22330(4) -0.14758(3) 1.000 0.0271(2) . . S104 S Uani 0.56036(5) 0.12186(4) -0.06836(3) 1.000 0.0272(2) . . O141 O Uani 0.67994(13) 0.40432(10) -0.01748(9) 1.000 0.0266(6) . . O144 O Uani 0.51227(17) 0.45537(15) -0.09376(12) 1.000 0.0522(9) . . O147 O Uani 0.3708(2) 0.50095(17) -0.24692(14) 1.000 0.0704(11) . . O150 O Uani 0.5865(2) 0.51468(15) -0.29106(14) 1.000 0.0660(10) . . O153 O Uani 0.6635(2) 0.36018(15) -0.28796(13) 1.000 0.0626(10) . . O156 O Uani 0.71625(14) 0.18531(10) -0.16791(9) 1.000 0.0296(6) . . O161 O Uani 0.82323(14) 0.34235(11) -0.09035(10) 1.000 0.0310(7) . . O171 O Uani 0.56719(16) 0.27488(11) -0.04361(11) 1.000 0.0362(7) . . C101 C Uani 0.6452(2) 0.34014(15) 0.09430(15) 1.000 0.0289(9) . . C102 C Uani 0.6795(2) 0.30394(16) 0.15600(15) 1.000 0.0344(10) . . C103 C Uani 0.7763(2) 0.30587(16) 0.17308(15) 1.000 0.0356(10) . . C104 C Uani 0.8375(2) 0.34811(16) 0.12681(14) 1.000 0.0314(9) . . C105 C Uani 0.8056(2) 0.38382(15) 0.06401(14) 1.000 0.0269(8) . . C106 C Uani 0.70958(19) 0.37831(14) 0.04703(14) 1.000 0.0254(8) . . C107 C Uani 0.8128(3) 0.26643(18) 0.24207(17) 1.000 0.0578(14) . . C108 C Uiso 0.7501(4) 0.2059(3) 0.2768(3) 0.568(5) 0.0470(17) . . C109 C Uiso 0.9173(4) 0.2224(4) 0.2277(4) 0.568(5) 0.064(2) . . C110 C Uiso 0.8426(5) 0.3216(3) 0.2787(3) 0.568(5) 0.059(2) . . C111 C Uani 0.9555(2) 0.36374(15) -0.02299(13) 1.000 0.0254(8) . . C112 C Uani 1.0501(2) 0.34557(16) -0.00217(14) 1.000 0.0284(9) . . C113 C Uani 1.1088(2) 0.29155(16) -0.02459(14) 1.000 0.0297(9) . . C114 C Uani 1.0685(2) 0.25625(16) -0.07044(13) 1.000 0.0282(8) . . C115 C Uani 0.9735(2) 0.27342(14) -0.09222(13) 1.000 0.0242(8) . . C116 C Uani 0.91538(19) 0.32750(15) -0.06850(13) 1.000 0.0248(8) . . C117 C Uani 1.2118(2) 0.27260(18) 0.00121(15) 1.000 0.0428(11) . . C118 C Uiso 1.2530(7) 0.1974(3) -0.0112(4) 0.508(13) 0.044(2) . . C119 C Uiso 1.2183(6) 0.2732(6) 0.0739(3) 0.508(13) 0.049(2) . . C120 C Uiso 1.2749(6) 0.3390(4) -0.0382(5) 0.508(13) 0.047(2) . . C121 C Uani 0.8464(2) 0.16556(14) -0.08950(13) 1.000 0.0246(8) . . C122 C Uani 0.8818(2) 0.13013(15) -0.02761(14) 1.000 0.0278(9) . . C123 C Uani 0.8224(2) 0.08903(15) 0.02097(14) 1.000 0.0296(9) . . C124 C Uani 0.7257(2) 0.08485(15) 0.00579(14) 1.000 0.0292(9) . . C125 C Uani 0.68801(19) 0.12048(14) -0.05547(13) 1.000 0.0247(8) . . C126 C Uani 0.7499(2) 0.15862(14) -0.10478(13) 1.000 0.0241(8) . . C127 C Uani 0.8616(2) 0.04957(18) 0.08876(15) 1.000 0.0422(11) . . C128 C Uiso 0.7951(4) 0.0676(3) 0.1427(3) 0.712(5) 0.0606(16) . . C129 C Uiso 0.8600(4) -0.0384(3) 0.0935(3) 0.712(5) 0.0574(15) . . C130 C Uiso 0.9667(3) 0.0654(3) 0.0984(3) 0.712(5) 0.0600(16) . . C131 C Uani 0.52185(19) 0.15098(15) 0.00517(14) 1.000 0.0260(8) . . C132 C Uani 0.48452(19) 0.09970(15) 0.05863(14) 1.000 0.0266(8) . . C133 C Uani 0.4578(2) 0.11965(15) 0.11862(14) 1.000 0.0273(8) . . C134 C Uani 0.4711(2) 0.19348(15) 0.12230(14) 1.000 0.0281(9) . . C135 C Uani 0.50793(19) 0.24585(15) 0.06918(15) 1.000 0.0280(9) . . C136 C Uani 0.53254(19) 0.22623(15) 0.00951(14) 1.000 0.0267(8) . . C137 C Uani 0.4187(2) 0.06053(16) 0.17665(15) 1.000 0.0344(10) . . C138 C Uani 0.3949(3) 0.0934(2) 0.23702(16) 1.000 0.0484(11) . . C139 C Uani 0.4968(3) -0.00348(18) 0.19573(17) 1.000 0.0472(11) . . C140 C Uani 0.3267(2) 0.02903(19) 0.15570(17) 1.000 0.0444(11) . . C142 C Uani 0.6462(2) 0.48265(15) -0.03628(15) 1.000 0.0305(9) . . C143 C Uani 0.6014(2) 0.49223(17) -0.10287(15) 1.000 0.0369(10) . . C145 C Uani 0.4706(3) 0.4446(2) -0.15336(17) 1.000 0.0499(12) . . C146 C Uani 0.4165(3) 0.5146(2) -0.19036(19) 1.000 0.0578(14) . . C148 C Uani 0.4161(3) 0.5292(2) -0.3118(2) 1.000 0.0714(16) . . C149 C Uani 0.5092(3) 0.4867(3) -0.32274(19) 1.000 0.0630(16) . . C151 C Uani 0.6808(3) 0.4939(2) -0.3123(2) 1.000 0.0674(17) . . C152 C Uani 0.7192(3) 0.4178(2) -0.2746(2) 1.000 0.0642(16) . . C154 C Uani 0.7026(3) 0.28644(19) -0.25927(16) 1.000 0.0467(11) . . C155 C Uani 0.6848(2) 0.26391(16) -0.18556(14) 1.000 0.0343(9) . . C319 C Uiso 1.2012(6) 0.2406(6) 0.0782(3) 0.492(13) 0.0490 . . C320 C Uiso 1.2717(6) 0.3392(4) -0.0137(5) 0.492(13) 0.0470 . . C328 C Uiso 0.7819(7) 0.0292(8) 0.1422(6) 0.288(5) 0.0610 . . C308 C Uiso 0.7754(6) 0.1885(4) 0.2664(4) 0.432(5) 0.0470 . . C309 C Uiso 0.9148(5) 0.2722(5) 0.2558(5) 0.432(5) 0.0640 . . C310 C Uiso 0.7524(6) 0.3164(4) 0.2899(4) 0.432(5) 0.0590 . . C318 C Uiso 1.2627(7) 0.2087(4) -0.0272(5) 0.492(13) 0.0440 . . C329 C Uiso 0.9277(8) -0.0171(6) 0.0845(6) 0.288(5) 0.0570 . . C330 C Uiso 0.9240(9) 0.1091(6) 0.1125(7) 0.288(5) 0.0600 . . S1 S Uani 0.02941(5) 0.32400(4) 0.60235(4) 1.000 0.0330(3) . . S2 S Uani 0.38944(5) 0.42929(4) 0.51626(4) 1.000 0.0287(2) . . S3 S Uani 0.42327(5) 0.22335(4) 0.35706(3) 1.000 0.0279(2) . . S4 S Uani 0.05948(5) 0.12215(4) 0.44003(3) 1.000 0.0279(2) . . O41 O Uani 0.18155(14) 0.39202(10) 0.50078(9) 1.000 0.0284(6) . . O44 O Uani 0.00884(15) 0.43297(12) 0.43058(10) 1.000 0.0374(7) . . O47 O Uani -0.0359(2) 0.54044(15) 0.30132(13) 1.000 0.0694(10) . . O50 O Uani -0.02551(19) 0.47159(13) 0.19369(12) 1.000 0.0529(9) . . O53 O Uani 0.13389(17) 0.37543(12) 0.25002(10) 1.000 0.0439(8) . . O56 O Uani 0.21373(14) 0.19085(10) 0.33885(9) 1.000 0.0285(6) . . O61 O Uani 0.32348(15) 0.33793(11) 0.41970(10) 1.000 0.0313(7) . . O71 O Uani 0.07175(17) 0.26888(11) 0.47496(11) 1.000 0.0366(7) . . C1 C Uani 0.1578(2) 0.32389(15) 0.61309(14) 1.000 0.0287(9) . . C2 C Uani 0.1991(2) 0.28522(15) 0.67261(14) 1.000 0.0317(9) . . C3 C Uani 0.2981(2) 0.28737(15) 0.68467(14) 1.000 0.0321(9) . . C4 C Uani 0.3535(2) 0.33342(15) 0.63646(14) 1.000 0.0301(9) . . C5 C Uani 0.3142(2) 0.37175(15) 0.57657(14) 1.000 0.0271(8) . . C6 C Uani 0.2161(2) 0.36499(15) 0.56382(14) 1.000 0.0264(8) . . C7 C Uani 0.3450(3) 0.24485(17) 0.74925(15) 1.000 0.0408(10) . . C8 C Uani 0.2849(3) 0.1809(2) 0.78607(19) 1.000 0.0595(14) . . C9 C Uani 0.3591(5) 0.3010(2) 0.7926(2) 1.000 0.092(2) . . C10 C Uani 0.4460(3) 0.2098(3) 0.7350(2) 1.000 0.0723(17) . . C11 C Uani 0.4582(2) 0.35934(15) 0.48452(13) 1.000 0.0260(8) . . C12 C Uani 0.5537(2) 0.34088(16) 0.50427(13) 1.000 0.0284(8) . . C13 C Uani 0.6115(2) 0.28780(16) 0.48006(14) 1.000 0.0310(9) . . C14 C Uani 0.5698(2) 0.25434(15) 0.43376(13) 1.000 0.0281(8) . . C15 C Uani 0.4744(2) 0.27127(15) 0.41339(13) 1.000 0.0256(8) . . C16 C Uani 0.4172(2) 0.32410(14) 0.43899(13) 1.000 0.0255(8) . . C17 C Uani 0.7143(2) 0.26596(18) 0.50679(15) 1.000 0.0409(11) . . C18 C Uiso 0.7623(4) 0.1986(3) 0.4818(3) 0.644(8) 0.0508(16) . . C19 C Uiso 0.7759(5) 0.3337(3) 0.4878(4) 0.644(8) 0.0579(18) . . C20 C Uiso 0.7062(5) 0.2410(4) 0.5827(2) 0.644(8) 0.0537(17) . . C21 C Uani 0.3465(2) 0.16421(14) 0.41490(13) 1.000 0.0247(8) . . C22 C Uani 0.3837(2) 0.12566(15) 0.47541(13) 1.000 0.0274(8) . . C23 C Uani 0.3253(2) 0.08325(15) 0.52386(14) 1.000 0.0289(9) . . C24 C Uani 0.2278(2) 0.08131(15) 0.51013(14) 1.000 0.0279(8) . . C25 C Uani 0.1881(2) 0.11990(14) 0.45057(13) 1.000 0.0257(8) . . C26 C Uani 0.2488(2) 0.15940(14) 0.40111(13) 1.000 0.0250(8) . . C27 C Uani 0.3655(2) 0.04069(18) 0.59084(15) 1.000 0.0394(10) . . C28 C Uani 0.4721(3) 0.0542(3) 0.5990(2) 1.000 0.0768(18) . . C29 C Uani 0.3570(4) -0.0445(2) 0.5955(2) 1.000 0.0743(18) . . C30 C Uani 0.3046(3) 0.0623(3) 0.64581(18) 1.000 0.0757(18) . . C31 C Uani 0.0239(2) 0.14467(15) 0.51695(14) 1.000 0.0264(8) . . C32 C Uani -0.0142(2) 0.09084(15) 0.56781(14) 1.000 0.0276(9) . . C33 C Uani -0.0389(2) 0.10536(15) 0.62988(14) 1.000 0.0279(8) . . C34 C Uani -0.0223(2) 0.17702(16) 0.63880(14) 1.000 0.0289(9) . . C35 C Uani 0.0154(2) 0.23236(15) 0.58832(14) 1.000 0.0278(9) . . C36 C Uani 0.0374(2) 0.21734(15) 0.52632(14) 1.000 0.0274(9) . . C37 C Uani -0.0789(2) 0.04336(16) 0.68496(15) 1.000 0.0339(9) . . C38 C Uani -0.1010(3) 0.07078(19) 0.74855(17) 1.000 0.0474(11) . . C39 C Uani -0.0029(3) -0.02271(18) 0.69980(16) 1.000 0.0453(11) . . C40 C Uani -0.1727(2) 0.01609(19) 0.66192(17) 1.000 0.0436(11) . . C42 C Uani 0.1419(2) 0.46893(15) 0.48370(16) 1.000 0.0348(10) . . C43 C Uani 0.0912(2) 0.47747(16) 0.41910(15) 1.000 0.0341(9) . . C45 C Uani -0.0337(3) 0.42004(18) 0.37219(16) 1.000 0.0426(11) . . C46 C Uani -0.0969(3) 0.4854(2) 0.33593(17) 1.000 0.0520(11) . . C48 C Uani -0.0690(4) 0.5825(2) 0.2394(2) 1.000 0.0751(16) . . C49 C Uani -0.0905(3) 0.5353(2) 0.19058(19) 1.000 0.0593(14) . . C51 C Uani 0.0734(3) 0.4892(2) 0.18159(19) 1.000 0.0585(14) . . C52 C Uani 0.1310(3) 0.4157(2) 0.18420(17) 1.000 0.0607(14) . . C54 C Uani 0.1810(3) 0.30270(18) 0.25838(15) 1.000 0.0415(11) . . C55 C Uani 0.1732(2) 0.26706(15) 0.33009(14) 1.000 0.0320(9) . . C218 C Uiso 0.7788(7) 0.2331(6) 0.4578(4) 0.356(8) 0.0510 . . C219 C Uiso 0.7656(8) 0.3358(5) 0.5190(6) 0.356(8) 0.0580 . . C220 C Uiso 0.7067(8) 0.2089(6) 0.5725(4) 0.356(8) 0.0540 . . H10F H Uiso 0.78380 0.17610 0.31560 0.568(5) 0.0710 calc R H10D H Uiso 0.73590 0.17320 0.24690 0.568(5) 0.0710 calc R H10E H Uiso 0.68910 0.22840 0.29090 0.568(5) 0.0710 calc R H11G H Uiso 1.28560 0.26080 0.08820 0.508(13) 0.0730 calc R H11H H Uiso 1.17560 0.23580 0.09970 0.508(13) 0.0730 calc R H11I H Uiso 1.19810 0.32330 0.08070 0.508(13) 0.0730 calc R H12A H Uiso 1.34250 0.33020 -0.02380 0.508(13) 0.0700 calc R H12B H Uiso 1.24880 0.38700 -0.02950 0.508(13) 0.0700 calc R H12C H Uiso 1.27220 0.34060 -0.08560 0.508(13) 0.0700 calc R H12D H Uiso 0.72820 0.05710 0.13420 0.712(5) 0.0910 calc R H12E H Uiso 0.79850 0.12100 0.14350 0.712(5) 0.0910 calc R H12F H Uiso 0.81550 0.03650 0.18530 0.712(5) 0.0910 calc R H12G H Uiso 0.90230 -0.05210 0.05880 0.712(5) 0.0860 calc R H12H H Uiso 0.79330 -0.05200 0.08780 0.712(5) 0.0860 calc R H12I H Uiso 0.88330 -0.06550 0.13680 0.712(5) 0.0860 calc R H13A H Uiso 1.00730 0.05190 0.06280 0.712(5) 0.0900 calc R H13B H Uiso 0.98900 0.03540 0.14100 0.712(5) 0.0900 calc R H13C H Uiso 0.97170 0.11900 0.09750 0.712(5) 0.0900 calc R H13D H Uiso 0.45360 0.11370 0.25070 1.000 0.0730 calc R H13E H Uiso 0.37160 0.05380 0.27320 1.000 0.0730 calc R H13F H Uiso 0.34440 0.13390 0.22600 1.000 0.0730 calc R H13G H Uiso 0.51320 -0.02530 0.15750 1.000 0.0710 calc R H13H H Uiso 0.47200 -0.04250 0.23180 1.000 0.0710 calc R H13I H Uiso 0.55520 0.01650 0.21010 1.000 0.0710 calc R H14A H Uiso 0.34150 0.00780 0.11690 1.000 0.0670 calc R H14B H Uiso 0.27620 0.06960 0.14480 1.000 0.0670 calc R H14C H Uiso 0.30350 -0.01050 0.19200 1.000 0.0670 calc R H14D H Uiso 0.70120 0.51610 -0.03870 1.000 0.0370 calc R H14E H Uiso 0.59750 0.49490 -0.00380 1.000 0.0370 calc R H14F H Uiso 0.58960 0.54640 -0.12300 1.000 0.0440 calc R H14G H Uiso 0.64560 0.46980 -0.13250 1.000 0.0440 calc R H14H H Uiso 0.42540 0.40300 -0.14230 1.000 0.0600 calc R H14I H Uiso 0.52310 0.42970 -0.18220 1.000 0.0600 calc R H14J H Uiso 0.36670 0.53150 -0.16080 1.000 0.0690 calc R H14K H Uiso 0.46250 0.55530 -0.20430 1.000 0.0690 calc R H14L H Uiso 0.42930 0.58300 -0.31630 1.000 0.0860 calc R H14M H Uiso 0.36970 0.52600 -0.34650 1.000 0.0860 calc R H14N H Uiso 0.50320 0.43220 -0.30390 1.000 0.0760 calc R H14O H Uiso 0.52350 0.49360 -0.37060 1.000 0.0760 calc R H15A H Uiso 0.72620 0.53250 -0.30730 1.000 0.0810 calc R H15B H Uiso 0.67890 0.49330 -0.35980 1.000 0.0810 calc R H15C H Uiso 0.78790 0.40940 -0.28740 1.000 0.0770 calc R H15D H Uiso 0.71640 0.41640 -0.22670 1.000 0.0770 calc R H15E H Uiso 0.77360 0.28430 -0.26830 1.000 0.0560 calc R H15F H Uiso 0.67320 0.24960 -0.28060 1.000 0.0560 calc R H15G H Uiso 0.72300 0.29410 -0.16210 1.000 0.0410 calc R H15H H Uiso 0.61500 0.27090 -0.17460 1.000 0.0410 calc R H102 H Uiso 0.63560 0.27700 0.18750 1.000 0.0410 calc R H104 H Uiso 0.90290 0.35290 0.13820 1.000 0.0380 calc R H112 H Uiso 1.07580 0.37080 0.02850 1.000 0.0340 calc R H114 H Uiso 1.10700 0.21960 -0.08710 1.000 0.0340 calc R H122 H Uiso 0.94820 0.13420 -0.01840 1.000 0.0330 calc R H124 H Uiso 0.68380 0.05680 0.03810 1.000 0.0350 calc R H132 H Uiso 0.47680 0.04940 0.05450 1.000 0.0320 calc R H134 H Uiso 0.45470 0.20880 0.16220 1.000 0.0340 calc R H161 H Uiso 0.789(3) 0.369(2) -0.0705(17) 1.000 0.0460 . . H171 H Uiso 0.567(3) 0.316(2) -0.0380(18) 1.000 0.0540 . . H10G H Uiso 0.90500 0.18380 0.20300 0.568(5) 0.0970 calc R H10H H Uiso 0.94750 0.19840 0.26980 0.568(5) 0.0970 calc R H10I H Uiso 0.96100 0.25890 0.20180 0.568(5) 0.0970 calc R H11A H Uiso 0.88340 0.35820 0.25010 0.568(5) 0.0890 calc R H11B H Uiso 0.87950 0.29550 0.31740 0.568(5) 0.0890 calc R H11C H Uiso 0.78470 0.34780 0.29300 0.568(5) 0.0890 calc R H11D H Uiso 1.31900 0.18750 0.00620 0.508(13) 0.0660 calc R H11E H Uiso 1.25490 0.19940 -0.05870 0.508(13) 0.0660 calc R H11F H Uiso 1.21160 0.15700 0.01110 0.508(13) 0.0660 calc R H30D H Uiso 0.70660 0.18900 0.25530 0.432(5) 0.0710 calc R H30E H Uiso 0.78250 0.17310 0.31430 0.432(5) 0.0710 calc R H30F H Uiso 0.81280 0.15280 0.24510 0.432(5) 0.0710 calc R H30G H Uiso 0.93390 0.32400 0.23840 0.432(5) 0.0970 calc R H30H H Uiso 0.95480 0.23780 0.23460 0.432(5) 0.0970 calc R H30I H Uiso 0.92460 0.25870 0.30360 0.432(5) 0.0970 calc R H31A H Uiso 0.68240 0.31520 0.28340 0.432(5) 0.0890 calc R H31B H Uiso 0.77210 0.36870 0.27820 0.432(5) 0.0890 calc R H31C H Uiso 0.76740 0.29480 0.33630 0.432(5) 0.0890 calc R H31D H Uiso 1.22300 0.16440 -0.01740 0.492(13) 0.0660 calc R H31E H Uiso 1.32670 0.19550 -0.00720 0.492(13) 0.0660 calc R H31F H Uiso 1.27080 0.22570 -0.07520 0.492(13) 0.0660 calc R H31G H Uiso 1.16090 0.19660 0.08660 0.492(13) 0.0730 calc R H31H H Uiso 1.17060 0.27960 0.09890 0.492(13) 0.0730 calc R H31I H Uiso 1.26580 0.22570 0.09690 0.492(13) 0.0730 calc R H32A H Uiso 1.33720 0.32500 0.00360 0.492(13) 0.0700 calc R H32B H Uiso 1.24200 0.37840 0.00710 0.492(13) 0.0700 calc R H32C H Uiso 1.27580 0.35830 -0.06160 0.492(13) 0.0700 calc R H32D H Uiso 0.74370 0.07500 0.14620 0.288(5) 0.0910 calc R H32E H Uiso 0.81220 0.00640 0.18450 0.288(5) 0.0910 calc R H32F H Uiso 0.73930 -0.00660 0.12980 0.288(5) 0.0910 calc R H32G H Uiso 0.95150 -0.04090 0.12860 0.288(5) 0.0860 calc R H32H H Uiso 0.98290 -0.00060 0.05500 0.288(5) 0.0860 calc R H32I H Uiso 0.89200 -0.05340 0.06710 0.288(5) 0.0860 calc R H33A H Uiso 0.88300 0.15450 0.11370 0.288(5) 0.0900 calc R H33B H Uiso 0.97870 0.12240 0.08170 0.288(5) 0.0900 calc R H33C H Uiso 0.94860 0.08720 0.15670 0.288(5) 0.0900 calc R H2 H Uiso 0.15870 0.25670 0.70570 1.000 0.0380 calc R H4 H Uiso 0.42000 0.33880 0.64470 1.000 0.0360 calc R H8A H Uiso 0.27670 0.14500 0.75800 1.000 0.0890 calc R H9B H Uiso 0.39280 0.27530 0.83290 1.000 0.1370 calc R H9C H Uiso 0.29560 0.32170 0.80430 1.000 0.1370 calc R H10A H Uiso 0.48720 0.24950 0.71120 1.000 0.1090 calc R H10B H Uiso 0.43830 0.17270 0.70800 1.000 0.1090 calc R H10C H Uiso 0.47640 0.18490 0.77680 1.000 0.1090 calc R H12 H Uiso 0.58020 0.36530 0.53530 1.000 0.0340 calc R H14 H Uiso 0.60810 0.21870 0.41560 1.000 0.0340 calc R H18A H Uiso 0.72140 0.15510 0.49450 0.644(8) 0.0760 calc R H18B H Uiso 0.82660 0.18580 0.50140 0.644(8) 0.0760 calc R H18C H Uiso 0.76930 0.21220 0.43360 0.644(8) 0.0760 calc R H19A H Uiso 0.84180 0.32020 0.50470 0.644(8) 0.0870 calc R H19B H Uiso 0.74710 0.37460 0.50690 0.644(8) 0.0870 calc R H19C H Uiso 0.77900 0.35010 0.43960 0.644(8) 0.0870 calc R H20A H Uiso 0.66610 0.19700 0.59460 0.644(8) 0.0810 calc R H20B H Uiso 0.67600 0.28230 0.60070 0.644(8) 0.0810 calc R H20C H Uiso 0.77130 0.22790 0.60100 0.644(8) 0.0810 calc R H22 H Uiso 0.45080 0.12840 0.48380 1.000 0.0330 calc R H24 H Uiso 0.18650 0.05260 0.54250 1.000 0.0330 calc R H28A H Uiso 0.51070 0.04000 0.56290 1.000 0.1150 calc R H28B H Uiso 0.49490 0.02370 0.64130 1.000 0.1150 calc R H28C H Uiso 0.47940 0.10760 0.59800 1.000 0.1150 calc R H29A H Uiso 0.39610 -0.05980 0.56010 1.000 0.1110 calc R H29B H Uiso 0.28880 -0.05510 0.59110 1.000 0.1110 calc R H29C H Uiso 0.38080 -0.07270 0.63840 1.000 0.1110 calc R H30A H Uiso 0.23620 0.05360 0.63970 1.000 0.1130 calc R H30B H Uiso 0.31160 0.11570 0.64510 1.000 0.1130 calc R H30C H Uiso 0.32640 0.03170 0.68830 1.000 0.1130 calc R H32 H Uiso -0.02400 0.04220 0.56030 1.000 0.0330 calc R H34 H Uiso -0.03700 0.18860 0.68050 1.000 0.0350 calc R H38A H Uiso -0.14950 0.11300 0.73980 1.000 0.0710 calc R H38B H Uiso -0.04120 0.08730 0.76430 1.000 0.0710 calc R H38C H Uiso -0.12660 0.02960 0.78230 1.000 0.0710 calc R H39A H Uiso 0.01210 -0.04090 0.65950 1.000 0.0680 calc R H39B H Uiso -0.02870 -0.06360 0.73370 1.000 0.0680 calc R H39C H Uiso 0.05660 -0.00580 0.71570 1.000 0.0680 calc R H40A H Uiso -0.15940 -0.00170 0.62120 1.000 0.0660 calc R H40B H Uiso -0.22200 0.05780 0.65360 1.000 0.0660 calc R H40C H Uiso -0.19680 -0.02520 0.69620 1.000 0.0660 calc R H42A H Uiso 0.19460 0.50470 0.47920 1.000 0.0420 calc R H42B H Uiso 0.09540 0.47890 0.51830 1.000 0.0420 calc R H43A H Uiso 0.07090 0.53100 0.40160 1.000 0.0410 calc R H43B H Uiso 0.13560 0.46050 0.38640 1.000 0.0410 calc R H45A H Uiso -0.07330 0.37510 0.38450 1.000 0.0510 calc R H45B H Uiso 0.01910 0.40870 0.34200 1.000 0.0510 calc R H46A H Uiso -0.13910 0.46840 0.30480 1.000 0.0620 calc R H46B H Uiso -0.13880 0.50630 0.36770 1.000 0.0620 calc R H48A H Uiso -0.01900 0.61830 0.21980 1.000 0.0900 calc R H48B H Uiso -0.12880 0.61240 0.24670 1.000 0.0900 calc R H49A H Uiso -0.15760 0.51800 0.19880 1.000 0.0710 calc R H49B H Uiso -0.08770 0.56730 0.14540 1.000 0.0710 calc R H51A H Uiso 0.09620 0.51450 0.21550 1.000 0.0700 calc R H51B H Uiso 0.08120 0.52330 0.13770 1.000 0.0700 calc R H52A H Uiso 0.09990 0.38600 0.15660 1.000 0.0720 calc R H52B H Uiso 0.19790 0.42570 0.16690 1.000 0.0720 calc R H54A H Uiso 0.25010 0.30680 0.24420 1.000 0.0500 calc R H54B H Uiso 0.14880 0.27230 0.23190 1.000 0.0500 calc R H55A H Uiso 0.20960 0.29540 0.35620 1.000 0.0380 calc R H55B H Uiso 0.10420 0.26690 0.34500 1.000 0.0380 calc R H61 H Uiso 0.294(3) 0.361(2) 0.4436(18) 1.000 0.0470 . . H71 H Uiso 0.074(3) 0.308(2) 0.4833(19) 1.000 0.0550 . . H8B H Uiso 0.22100 0.20110 0.79750 1.000 0.0890 calc R H8C H Uiso 0.31830 0.15510 0.82650 1.000 0.0890 calc R H9A H Uiso 0.39810 0.34200 0.76840 1.000 0.1370 calc R H21A H Uiso 0.84380 0.21980 0.47610 0.356(8) 0.0760 calc R H21B H Uiso 0.78370 0.27070 0.41610 0.356(8) 0.0760 calc R H21C H Uiso 0.75010 0.18800 0.44970 0.356(8) 0.0760 calc R H21D H Uiso 0.83080 0.32010 0.53610 0.356(8) 0.0870 calc R H21E H Uiso 0.72750 0.35770 0.55130 0.356(8) 0.0870 calc R H21F H Uiso 0.77050 0.37330 0.47750 0.356(8) 0.0870 calc R H22A H Uiso 0.77200 0.19450 0.59010 0.356(8) 0.0810 calc R H22B H Uiso 0.67570 0.16410 0.56570 0.356(8) 0.0810 calc R H22C H Uiso 0.66760 0.23150 0.60400 0.356(8) 0.0810 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 S101 0.0251(4) 0.0265(4) 0.0523(5) -0.0173(3) 0.0051(3) -0.0037(3) S102 0.0242(4) 0.0259(3) 0.0376(4) -0.0114(3) 0.0027(3) -0.0041(3) S103 0.0276(4) 0.0309(4) 0.0241(3) -0.0087(3) 0.0026(3) -0.0038(3) S104 0.0264(4) 0.0279(3) 0.0295(4) -0.0096(3) -0.0031(3) -0.0057(3) O141 0.0259(10) 0.0236(9) 0.0326(11) -0.0111(8) -0.0026(8) 0.0007(8) O144 0.0386(14) 0.0817(18) 0.0426(14) -0.0246(13) -0.0065(11) -0.0104(12) O147 0.0593(18) 0.093(2) 0.0575(17) -0.0088(16) -0.0176(14) -0.0152(16) O150 0.0651(19) 0.0636(17) 0.0651(18) -0.0037(14) -0.0052(15) -0.0084(14) O153 0.0626(18) 0.0606(17) 0.0551(16) 0.0094(13) -0.0154(14) -0.0020(14) O156 0.0362(12) 0.0306(10) 0.0225(10) -0.0057(8) -0.0054(8) -0.0039(9) O161 0.0232(11) 0.0357(11) 0.0378(12) -0.0166(9) -0.0059(9) 0.0032(9) O171 0.0462(13) 0.0241(10) 0.0393(12) -0.0083(9) 0.0079(10) -0.0111(10) C101 0.0270(15) 0.0237(14) 0.0397(17) -0.0142(12) 0.0023(13) -0.0048(11) C102 0.0431(19) 0.0280(15) 0.0346(16) -0.0105(13) 0.0053(14) -0.0123(13) C103 0.047(2) 0.0281(15) 0.0336(16) -0.0086(13) -0.0044(14) -0.0093(14) C104 0.0316(16) 0.0298(15) 0.0353(16) -0.0116(13) -0.0051(13) -0.0029(12) C105 0.0242(15) 0.0246(14) 0.0345(15) -0.0118(12) 0.0039(12) -0.0046(11) C106 0.0248(15) 0.0220(13) 0.0325(15) -0.0130(12) 0.0000(12) -0.0002(11) C107 0.089(3) 0.043(2) 0.040(2) 0.0011(16) -0.023(2) -0.022(2) C111 0.0239(14) 0.0260(14) 0.0262(14) -0.0057(11) 0.0024(11) -0.0025(11) C112 0.0240(15) 0.0337(15) 0.0287(15) -0.0085(12) -0.0026(12) -0.0031(12) C113 0.0217(15) 0.0385(16) 0.0287(15) -0.0074(12) -0.0016(12) 0.0004(12) C114 0.0246(15) 0.0321(15) 0.0273(14) -0.0064(12) 0.0020(12) 0.0008(12) C115 0.0261(15) 0.0239(13) 0.0225(13) -0.0046(11) 0.0023(11) -0.0030(11) C116 0.0221(14) 0.0252(13) 0.0259(14) -0.0023(11) -0.0006(11) -0.0033(11) C117 0.0253(17) 0.065(2) 0.0434(19) -0.0253(17) -0.0068(14) 0.0098(15) C121 0.0277(15) 0.0219(13) 0.0254(14) -0.0079(11) 0.0020(11) -0.0008(11) C122 0.0238(15) 0.0300(15) 0.0296(15) -0.0066(12) -0.0026(12) 0.0007(11) C123 0.0307(16) 0.0275(14) 0.0293(15) -0.0039(12) -0.0040(12) 0.0010(12) C124 0.0341(17) 0.0240(14) 0.0281(15) -0.0027(11) 0.0010(12) -0.0032(12) C125 0.0251(15) 0.0223(13) 0.0285(14) -0.0090(11) -0.0027(11) -0.0016(11) C126 0.0276(15) 0.0220(13) 0.0237(13) -0.0070(11) -0.0024(11) -0.0002(11) C127 0.0330(18) 0.054(2) 0.0325(17) 0.0053(15) -0.0054(14) 0.0010(15) C131 0.0207(14) 0.0269(14) 0.0325(15) -0.0105(12) -0.0036(11) -0.0022(11) C132 0.0236(15) 0.0225(13) 0.0347(15) -0.0079(12) -0.0023(12) -0.0027(11) C133 0.0217(14) 0.0276(14) 0.0332(15) -0.0077(12) -0.0002(12) -0.0033(11) C134 0.0224(15) 0.0310(15) 0.0336(15) -0.0124(12) 0.0007(12) -0.0030(12) C135 0.0190(14) 0.0261(14) 0.0412(17) -0.0120(12) -0.0004(12) -0.0032(11) C136 0.0197(14) 0.0247(14) 0.0360(16) -0.0066(12) -0.0006(12) -0.0036(11) C137 0.0382(18) 0.0326(16) 0.0331(16) -0.0081(13) 0.0035(13) -0.0079(13) C138 0.061(2) 0.048(2) 0.0383(19) -0.0131(16) 0.0128(17) -0.0142(17) C139 0.059(2) 0.0410(19) 0.0366(18) 0.0027(15) -0.0016(16) -0.0031(16) C140 0.042(2) 0.0452(19) 0.047(2) -0.0099(16) 0.0102(16) -0.0171(15) C142 0.0294(16) 0.0256(14) 0.0391(17) -0.0132(12) -0.0029(13) 0.0015(12) C143 0.0369(18) 0.0378(17) 0.0365(17) -0.0109(14) 0.0007(14) 0.0048(14) C145 0.050(2) 0.058(2) 0.046(2) -0.0177(17) -0.0058(17) -0.0121(18) C146 0.062(3) 0.064(2) 0.054(2) -0.029(2) -0.025(2) 0.018(2) C148 0.089(3) 0.056(2) 0.057(3) 0.019(2) -0.031(2) -0.009(2) C149 0.066(3) 0.087(3) 0.042(2) -0.025(2) -0.0064(19) -0.011(2) C151 0.069(3) 0.065(3) 0.061(3) -0.001(2) 0.018(2) -0.003(2) C152 0.075(3) 0.054(2) 0.059(3) -0.003(2) 0.010(2) -0.006(2) C154 0.050(2) 0.048(2) 0.0360(18) 0.0048(15) -0.0088(16) -0.0015(16) C155 0.0360(17) 0.0314(15) 0.0339(16) -0.0031(13) -0.0089(13) -0.0004(13) S1 0.0274(4) 0.0277(4) 0.0480(5) -0.0172(3) 0.0060(3) -0.0038(3) S2 0.0298(4) 0.0235(3) 0.0334(4) -0.0073(3) 0.0023(3) -0.0050(3) S3 0.0297(4) 0.0317(4) 0.0229(3) -0.0074(3) 0.0015(3) -0.0022(3) S4 0.0286(4) 0.0278(4) 0.0291(4) -0.0091(3) -0.0034(3) -0.0052(3) O41 0.0295(11) 0.0232(9) 0.0324(11) -0.0063(8) -0.0026(9) 0.0021(8) O44 0.0340(12) 0.0450(12) 0.0345(12) -0.0112(10) -0.0024(9) -0.0032(10) O47 0.105(2) 0.0485(15) 0.0547(17) -0.0064(13) -0.0316(16) -0.0079(15) O50 0.0583(17) 0.0457(14) 0.0514(15) -0.0059(11) -0.0090(13) 0.0115(12) O53 0.0554(15) 0.0385(12) 0.0306(12) 0.0054(9) -0.0017(10) 0.0090(11) O56 0.0359(11) 0.0282(10) 0.0218(10) -0.0068(8) -0.0072(8) 0.0026(8) O61 0.0264(11) 0.0353(11) 0.0348(12) -0.0138(9) -0.0062(9) 0.0039(9) O71 0.0488(14) 0.0240(10) 0.0375(12) -0.0074(9) 0.0083(10) -0.0086(10) C1 0.0323(16) 0.0217(13) 0.0358(16) -0.0144(12) 0.0040(13) -0.0032(12) C2 0.0408(18) 0.0276(14) 0.0293(15) -0.0109(12) 0.0064(13) -0.0106(13) C3 0.0458(19) 0.0263(14) 0.0274(15) -0.0118(12) -0.0019(13) -0.0065(13) C4 0.0297(16) 0.0299(15) 0.0339(16) -0.0132(12) -0.0034(13) -0.0041(12) C5 0.0294(15) 0.0241(13) 0.0295(15) -0.0099(11) 0.0021(12) -0.0024(11) C6 0.0290(15) 0.0235(13) 0.0291(15) -0.0112(11) -0.0007(12) -0.0006(11) C7 0.058(2) 0.0331(16) 0.0311(16) -0.0043(13) -0.0086(15) -0.0091(15) C8 0.072(3) 0.054(2) 0.046(2) 0.0068(17) -0.0062(19) -0.016(2) C9 0.188(6) 0.048(2) 0.043(2) -0.0119(19) -0.044(3) -0.011(3) C10 0.061(3) 0.081(3) 0.060(3) 0.015(2) -0.010(2) 0.009(2) C11 0.0267(15) 0.0242(13) 0.0262(14) -0.0039(11) 0.0041(11) -0.0032(11) C12 0.0281(15) 0.0331(15) 0.0242(14) -0.0050(12) -0.0012(12) -0.0087(12) C13 0.0252(15) 0.0380(16) 0.0283(15) -0.0043(12) 0.0000(12) -0.0015(12) C14 0.0263(15) 0.0306(15) 0.0250(14) -0.0017(12) 0.0037(12) -0.0006(12) C15 0.0271(15) 0.0269(14) 0.0212(13) -0.0018(11) 0.0009(11) -0.0032(11) C16 0.0248(15) 0.0237(13) 0.0262(14) -0.0014(11) -0.0013(11) -0.0014(11) C17 0.0259(17) 0.060(2) 0.0384(18) -0.0143(16) -0.0067(14) 0.0024(15) C21 0.0303(15) 0.0207(13) 0.0228(13) -0.0049(10) -0.0010(11) 0.0015(11) C22 0.0268(15) 0.0261(14) 0.0294(15) -0.0068(12) -0.0031(12) 0.0029(11) C23 0.0347(17) 0.0238(14) 0.0269(15) -0.0041(11) -0.0040(12) 0.0047(12) C24 0.0317(16) 0.0236(13) 0.0273(14) -0.0035(11) 0.0020(12) -0.0013(12) C25 0.0286(15) 0.0221(13) 0.0279(14) -0.0085(11) -0.0047(12) -0.0007(11) C26 0.0315(16) 0.0213(13) 0.0228(13) -0.0066(11) -0.0045(12) 0.0013(11) C27 0.0382(18) 0.0431(18) 0.0298(16) 0.0054(14) -0.0053(14) 0.0069(14) C28 0.057(3) 0.105(4) 0.053(2) 0.020(2) -0.026(2) -0.008(2) C29 0.099(4) 0.048(2) 0.063(3) 0.012(2) -0.012(3) 0.017(2) C30 0.071(3) 0.118(4) 0.032(2) -0.010(2) -0.0065(19) 0.025(3) C31 0.0220(14) 0.0266(14) 0.0317(15) -0.0077(12) -0.0042(12) -0.0030(11) C32 0.0243(15) 0.0241(14) 0.0354(16) -0.0080(12) -0.0055(12) -0.0023(11) C33 0.0226(14) 0.0290(14) 0.0323(15) -0.0069(12) -0.0018(12) -0.0030(11) C34 0.0239(15) 0.0341(15) 0.0310(15) -0.0116(12) 0.0002(12) -0.0042(12) C35 0.0224(15) 0.0262(14) 0.0364(16) -0.0099(12) -0.0006(12) -0.0032(11) C36 0.0233(15) 0.0237(14) 0.0351(16) -0.0058(12) -0.0004(12) -0.0020(11) C37 0.0370(18) 0.0321(15) 0.0324(16) -0.0050(13) 0.0020(13) -0.0090(13) C38 0.056(2) 0.047(2) 0.0407(19) -0.0107(16) 0.0111(17) -0.0181(17) C39 0.055(2) 0.0402(18) 0.0371(18) -0.0005(14) -0.0032(16) -0.0029(16) C40 0.0394(19) 0.0433(18) 0.049(2) -0.0093(15) 0.0079(16) -0.0193(15) C42 0.0316(17) 0.0215(14) 0.0524(19) -0.0115(13) -0.0038(14) 0.0032(12) C43 0.0355(17) 0.0243(14) 0.0405(17) -0.0037(13) -0.0008(14) 0.0022(12) C45 0.049(2) 0.0452(19) 0.0386(18) -0.0191(15) -0.0020(15) -0.0054(16) C46 0.055(2) 0.068(2) 0.0374(19) -0.0196(18) -0.0120(17) -0.0046(19) C48 0.120(4) 0.048(2) 0.053(2) -0.0046(19) -0.027(3) 0.021(2) C49 0.071(3) 0.054(2) 0.048(2) -0.0047(18) -0.017(2) 0.021(2) C51 0.068(3) 0.042(2) 0.050(2) 0.0210(17) 0.0043(19) 0.0045(18) C52 0.068(3) 0.062(2) 0.037(2) 0.0162(17) 0.0118(18) 0.014(2) C54 0.044(2) 0.0434(18) 0.0315(17) 0.0011(14) 0.0005(14) 0.0091(15) C55 0.0392(18) 0.0288(15) 0.0280(15) -0.0068(12) -0.0077(13) 0.0046(13) #=============================================================================== # 10. MOLECULAR GEOMETRY _geom_special_details ; Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All su's are estimated from the variances of the (full) variance-covariance matrix. The cell esds are taken into account in the estimation of distances, angles and torsion angles ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag S101 C101 1.783(3) . . yes S101 C135 1.778(3) . . yes S102 C105 1.783(3) . . yes S102 C111 1.786(3) . . yes S103 C115 1.785(3) . . yes S103 C121 1.791(3) . . yes S104 C125 1.783(3) . . yes S104 C131 1.783(3) . . yes S1 C1 1.788(3) . . yes S1 C35 1.778(3) . . yes S2 C5 1.790(3) . . yes S2 C11 1.778(3) . . yes S3 C21 1.789(3) . . yes S3 C15 1.786(3) . . yes S4 C25 1.788(3) . . yes S4 C31 1.785(3) . . yes O141 C142 1.449(3) . . yes O141 C106 1.384(3) . . yes O144 C143 1.418(4) . . yes O144 C145 1.435(4) . . yes O147 C148 1.467(5) . . yes O147 C146 1.423(5) . . yes O150 C149 1.439(5) . . yes O150 C151 1.419(5) . . yes O153 C154 1.427(5) . . yes O153 C152 1.412(5) . . yes O156 C155 1.443(4) . . yes O156 C126 1.378(3) . . yes O161 C116 1.353(3) . . yes O171 C136 1.347(4) . . yes O41 C42 1.448(3) . . yes O41 C6 1.382(3) . . yes O44 C43 1.414(4) . . yes O44 C45 1.432(4) . . yes O47 C48 1.418(5) . . yes O47 C46 1.402(5) . . yes O50 C49 1.418(5) . . yes O50 C51 1.419(5) . . yes O53 C52 1.402(4) . . yes O53 C54 1.421(4) . . yes O56 C55 1.444(3) . . yes O56 C26 1.383(3) . . yes O61 C16 1.356(3) . . yes O161 H161 0.83(4) . . no O171 H171 0.78(4) . . no O71 C36 1.349(4) . . yes O61 H61 0.81(4) . . no O71 H71 0.77(4) . . no C101 C106 1.396(4) . . no C101 C102 1.389(4) . . no C102 C103 1.393(4) . . no C103 C107 1.539(5) . . no C103 C104 1.387(4) . . no C104 C105 1.395(4) . . no C105 C106 1.392(4) . . no C107 C310 1.667(9) . . no C107 C108 1.482(7) . . no C107 C110 1.469(7) . . no C107 C309 1.455(8) . . no C107 C308 1.511(8) . . no C107 C109 1.662(7) . . no C111 C112 1.384(4) . . no C111 C116 1.407(4) . . no C112 C113 1.391(4) . . no C113 C117 1.525(4) . . no C113 C114 1.403(4) . . no C114 C115 1.393(4) . . no C115 C116 1.401(4) . . no C117 C320 1.475(9) . . no C117 C118 1.527(7) . . no C117 C319 1.582(7) . . no C117 C318 1.545(9) . . no C117 C120 1.589(9) . . no C117 C119 1.518(7) . . no C121 C122 1.394(4) . . no C121 C126 1.393(4) . . no C122 C123 1.391(4) . . no C123 C127 1.531(4) . . no C123 C124 1.387(4) . . no C124 C125 1.395(4) . . no C125 C126 1.399(4) . . no C127 C129 1.585(7) . . no C127 C128 1.508(7) . . no C127 C330 1.587(12) . . no C127 C130 1.518(5) . . no C127 C328 1.539(11) . . no C127 C329 1.496(12) . . no C131 C132 1.390(4) . . no C131 C136 1.409(4) . . no C132 C133 1.407(4) . . no C133 C137 1.535(4) . . no C133 C134 1.386(4) . . no C134 C135 1.393(4) . . no C135 C136 1.392(4) . . no C137 C140 1.531(4) . . no C137 C138 1.525(5) . . no C137 C139 1.536(5) . . no C142 C143 1.501(4) . . no C145 C146 1.507(5) . . no C148 C149 1.500(6) . . no C151 C152 1.510(5) . . no C154 C155 1.512(4) . . no C1 C2 1.400(4) . . no C1 C6 1.390(4) . . no C102 H102 0.9498 . . no C2 C3 1.397(4) . . no C3 C7 1.534(4) . . no C3 C4 1.394(4) . . no C104 H104 0.9508 . . no C4 C5 1.394(4) . . no C5 C6 1.401(4) . . no C7 C9 1.528(5) . . no C7 C10 1.548(6) . . no C7 C8 1.517(5) . . no C108 H10D 0.9806 . . no C108 H10E 0.9807 . . no C108 H10F 0.9800 . . no C109 H10G 0.9816 . . no C109 H10I 0.9799 . . no C109 H10H 0.9803 . . no C110 H11B 0.9792 . . no C110 H11C 0.9800 . . no C110 H11A 0.9795 . . no C11 C16 1.401(4) . . no C11 C12 1.390(4) . . no C12 C13 1.390(4) . . no C112 H112 0.9496 . . no C13 C17 1.535(4) . . no C13 C14 1.398(4) . . no C14 C15 1.389(4) . . no C114 H114 0.9490 . . no C15 C16 1.397(4) . . no C17 C20 1.544(5) . . no C17 C218 1.531(10) . . no C17 C219 1.559(11) . . no C17 C220 1.527(9) . . no C17 C18 1.545(7) . . no C17 C19 1.509(7) . . no C118 H11D 0.9804 . . no C118 H11E 0.9790 . . no C118 H11F 0.9802 . . no C119 H11H 0.9803 . . no C119 H11I 0.9788 . . no C119 H11G 0.9805 . . no C120 H12B 0.9794 . . no C120 H12A 0.9798 . . no C120 H12C 0.9803 . . no C21 C22 1.394(4) . . no C21 C26 1.395(4) . . no C22 C23 1.391(4) . . no C122 H122 0.9494 . . no C23 C27 1.538(4) . . no C23 C24 1.384(4) . . no C24 C25 1.392(4) . . no C124 H124 0.9501 . . no C25 C26 1.401(4) . . no C27 C29 1.544(5) . . no C27 C28 1.521(5) . . no C27 C30 1.507(5) . . no C128 H12D 0.9794 . . no C128 H12F 0.9790 . . no C128 H12E 0.9803 . . no C129 H12G 0.9806 . . no C129 H12I 0.9792 . . no C129 H12H 0.9810 . . no C130 H13A 0.9810 . . no C130 H13C 0.9787 . . no C130 H13B 0.9797 . . no C31 C32 1.385(4) . . no C31 C36 1.403(4) . . no C132 H132 0.9509 . . no C32 C33 1.402(4) . . no C33 C34 1.390(4) . . no C33 C37 1.533(4) . . no C134 H134 0.9491 . . no C34 C35 1.394(4) . . no C35 C36 1.397(4) . . no C37 C38 1.530(5) . . no C37 C39 1.536(5) . . no C37 C40 1.534(4) . . no C138 H13F 0.9797 . . no C138 H13E 0.9798 . . no C138 H13D 0.9808 . . no C139 H13G 0.9796 . . no C139 H13I 0.9803 . . no C139 H13H 0.9796 . . no C140 H14A 0.9802 . . no C140 H14B 0.9804 . . no C140 H14C 0.9801 . . no C142 H14D 0.9905 . . no C142 H14E 0.9899 . . no C42 C43 1.504(4) . . no C143 H14G 0.9898 . . no C143 H14F 0.9898 . . no C145 H14I 0.9908 . . no C45 C46 1.508(5) . . no C145 H14H 0.9900 . . no C146 H14J 0.9897 . . no C146 H14K 0.9899 . . no C148 H14M 0.9897 . . no C48 C49 1.512(6) . . no C148 H14L 0.9900 . . no C149 H14O 0.9897 . . no C149 H14N 0.9906 . . no C151 H15A 0.9894 . . no C51 C52 1.511(5) . . no C151 H15B 0.9903 . . no C152 H15D 0.9894 . . no C152 H15C 0.9886 . . no C54 C55 1.491(4) . . no C154 H15E 0.9906 . . no C154 H15F 0.9905 . . no C155 H15G 0.9901 . . no C155 H15H 0.9896 . . no C2 H2 0.9506 . . no C4 H4 0.9503 . . no C8 H8A 0.9801 . . no C8 H8C 0.9808 . . no C8 H8B 0.9789 . . no C9 H9A 0.9803 . . no C9 H9B 0.9802 . . no C9 H9C 0.9794 . . no C10 H10C 0.9803 . . no C10 H10A 0.9796 . . no C10 H10B 0.9804 . . no C12 H12 0.9507 . . no C14 H14 0.9500 . . no C18 H18A 0.9807 . . no C18 H18B 0.9799 . . no C18 H18C 0.9802 . . no C19 H19A 0.9813 . . no C19 H19B 0.9799 . . no C19 H19C 0.9800 . . no C20 H20B 0.9803 . . no C20 H20C 0.9804 . . no C20 H20A 0.9801 . . no C22 H22 0.9509 . . no C24 H24 0.9508 . . no C28 H28B 0.9801 . . no C28 H28C 0.9790 . . no C28 H28A 0.9800 . . no C29 H29A 0.9801 . . no C29 H29B 0.9795 . . no C29 H29C 0.9806 . . no C30 H30C 0.9796 . . no C30 H30B 0.9796 . . no C30 H30A 0.9797 . . no C32 H32 0.9502 . . no C34 H34 0.9498 . . no C38 H38A 0.9802 . . no C38 H38B 0.9802 . . no C38 H38C 0.9802 . . no C39 H39B 0.9796 . . no C39 H39A 0.9792 . . no C39 H39C 0.9810 . . no C40 H40A 0.9799 . . no C40 H40B 0.9806 . . no C40 H40C 0.9797 . . no C42 H42B 0.9894 . . no C42 H42A 0.9899 . . no C43 H43B 0.9900 . . no C43 H43A 0.9906 . . no C45 H45A 0.9902 . . no C45 H45B 0.9900 . . no C46 H46A 0.9902 . . no C46 H46B 0.9897 . . no C48 H48B 0.9896 . . no C48 H48A 0.9900 . . no C49 H49A 0.9903 . . no C49 H49B 0.9904 . . no C51 H51B 0.9900 . . no C51 H51A 0.9892 . . no C52 H52A 0.9902 . . no C52 H52B 0.9906 . . no C54 H54B 0.9902 . . no C54 H54A 0.9898 . . no C55 H55A 0.9892 . . no C55 H55B 0.9910 . . no C308 H30D 0.9803 . . no C308 H30E 0.9785 . . no C308 H30F 0.9811 . . no C309 H30I 0.9802 . . no C309 H30H 0.9806 . . no C309 H30G 0.9803 . . no C310 H31B 0.9809 . . no C310 H31C 0.9805 . . no C310 H31A 0.9791 . . no C318 H31F 0.9816 . . no C318 H31D 0.9798 . . no C318 H31E 0.9802 . . no C319 H31H 0.9799 . . no C319 H31I 0.9812 . . no C319 H31G 0.9805 . . no C320 H32A 0.9806 . . no C320 H32C 0.9800 . . no C320 H32B 0.9794 . . no C328 H32D 0.9804 . . no C328 H32F 0.9795 . . no C328 H32E 0.9795 . . no C329 H32H 0.9801 . . no C329 H32I 0.9798 . . no C329 H32G 0.9802 . . no C330 H33C 0.9788 . . no C330 H33A 0.9808 . . no C330 H33B 0.9795 . . no C218 H21A 0.9795 . . no C218 H21B 0.9817 . . no C218 H21C 0.9793 . . no C219 H21D 0.9796 . . no C219 H21E 0.9802 . . no C219 H21F 0.9777 . . no C220 H22A 0.9807 . . no C220 H22B 0.9797 . . no C220 H22C 0.9814 . . no loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C101 S101 C135 101.40(13) . . . yes C105 S102 C111 101.74(13) . . . yes C115 S103 C121 97.64(12) . . . yes C125 S104 C131 97.08(12) . . . yes C1 S1 C35 101.95(13) . . . yes C5 S2 C11 100.88(13) . . . yes C15 S3 C21 97.67(13) . . . yes C25 S4 C31 97.44(13) . . . yes C106 O141 C142 116.8(2) . . . yes C143 O144 C145 114.7(3) . . . yes C146 O147 C148 118.0(3) . . . yes C149 O150 C151 113.6(3) . . . yes C152 O153 C154 112.9(3) . . . yes C126 O156 C155 116.8(2) . . . yes C6 O41 C42 118.2(2) . . . yes C43 O44 C45 114.7(2) . . . yes C46 O47 C48 116.7(3) . . . yes C49 O50 C51 114.2(3) . . . yes C52 O53 C54 113.8(2) . . . yes C26 O56 C55 115.2(2) . . . yes C116 O161 H161 115(3) . . . no C136 O171 H171 112(3) . . . no C16 O61 H61 110(3) . . . no C36 O71 H71 112(3) . . . no S101 C101 C106 120.0(2) . . . yes S101 C101 C102 120.5(2) . . . yes C102 C101 C106 119.5(3) . . . no C101 C102 C103 122.0(3) . . . no C102 C103 C107 121.4(3) . . . no C102 C103 C104 117.5(3) . . . no C104 C103 C107 121.1(3) . . . no C103 C104 C105 121.7(3) . . . no S102 C105 C104 119.9(2) . . . yes S102 C105 C106 120.4(2) . . . yes C104 C105 C106 119.7(3) . . . no C101 C106 C105 119.4(3) . . . no O141 C106 C101 119.8(2) . . . yes O141 C106 C105 120.6(2) . . . yes C103 C107 C310 101.7(4) . . . no C108 C107 C109 105.1(4) . . . no C103 C107 C108 113.4(4) . . . no C103 C107 C109 104.5(4) . . . no C103 C107 C110 111.0(3) . . . no C103 C107 C308 113.4(4) . . . no C103 C107 C309 117.6(5) . . . no C109 C107 C110 103.2(4) . . . no C308 C107 C309 114.2(5) . . . no C108 C107 C110 117.9(4) . . . no C309 C107 C310 104.6(5) . . . no C308 C107 C310 102.9(5) . . . no S102 C111 C116 120.8(2) . . . yes C112 C111 C116 120.3(3) . . . no S102 C111 C112 118.9(2) . . . yes C111 C112 C113 122.2(3) . . . no C112 C113 C117 120.0(3) . . . no C114 C113 C117 123.0(3) . . . no C112 C113 C114 117.1(3) . . . no C113 C114 C115 121.9(3) . . . no S103 C115 C116 120.2(2) . . . yes S103 C115 C114 119.7(2) . . . yes C114 C115 C116 120.1(2) . . . no O161 C116 C111 123.1(2) . . . yes C111 C116 C115 118.5(2) . . . no O161 C116 C115 118.5(2) . . . yes C113 C117 C120 105.3(4) . . . no C113 C117 C318 111.7(4) . . . no C113 C117 C118 112.2(4) . . . no C113 C117 C119 112.3(4) . . . no C318 C117 C319 106.2(6) . . . no C113 C117 C319 106.4(4) . . . no C118 C117 C119 110.0(5) . . . no C119 C117 C120 107.0(5) . . . no C113 C117 C320 111.6(4) . . . no C118 C117 C120 109.8(5) . . . no C319 C117 C320 111.4(6) . . . no C318 C117 C320 109.4(5) . . . no S103 C121 C126 120.5(2) . . . yes C122 C121 C126 120.1(2) . . . no S103 C121 C122 119.3(2) . . . yes C121 C122 C123 121.7(3) . . . no C122 C123 C124 117.5(3) . . . no C122 C123 C127 121.7(2) . . . no C124 C123 C127 120.9(2) . . . no C123 C124 C125 122.1(3) . . . no C124 C125 C126 119.6(2) . . . no S104 C125 C124 119.6(2) . . . yes S104 C125 C126 120.7(2) . . . yes O156 C126 C125 119.9(2) . . . yes C121 C126 C125 118.8(2) . . . no O156 C126 C121 121.2(2) . . . yes C123 C127 C330 106.2(5) . . . no C128 C127 C129 107.3(4) . . . no C123 C127 C129 107.3(3) . . . no C123 C127 C130 113.5(3) . . . no C123 C127 C128 110.2(3) . . . no C123 C127 C329 111.5(5) . . . no C329 C127 C330 107.8(6) . . . no C328 C127 C329 111.8(7) . . . no C128 C127 C130 112.3(4) . . . no C129 C127 C130 105.9(3) . . . no C123 C127 C328 113.8(5) . . . no C328 C127 C330 105.2(7) . . . no C132 C131 C136 120.0(3) . . . no S104 C131 C136 119.3(2) . . . yes S104 C131 C132 120.6(2) . . . yes C131 C132 C133 122.3(3) . . . no C132 C133 C134 116.7(3) . . . no C132 C133 C137 120.3(2) . . . no C134 C133 C137 123.0(3) . . . no C133 C134 C135 121.9(3) . . . no S101 C135 C136 119.0(2) . . . yes S101 C135 C134 119.7(2) . . . yes C134 C135 C136 121.2(3) . . . no O171 C136 C131 118.6(2) . . . yes C131 C136 C135 117.9(3) . . . no O171 C136 C135 123.6(3) . . . yes C138 C137 C139 108.3(3) . . . no C138 C137 C140 109.1(3) . . . no C133 C137 C139 108.6(2) . . . no C133 C137 C140 109.4(2) . . . no C133 C137 C138 112.0(3) . . . no C139 C137 C140 109.5(3) . . . no O141 C142 C143 106.0(2) . . . yes O144 C143 C142 107.7(2) . . . yes O144 C145 C146 112.3(3) . . . yes O147 C146 C145 111.1(3) . . . yes O147 C148 C149 113.3(3) . . . yes O150 C149 C148 108.6(4) . . . yes O150 C151 C152 113.4(3) . . . yes O153 C152 C151 110.4(3) . . . yes O153 C154 C155 113.2(3) . . . yes O156 C155 C154 104.6(2) . . . yes S1 C1 C6 120.2(2) . . . yes C2 C1 C6 119.9(3) . . . no S1 C1 C2 119.8(2) . . . yes C103 C102 H102 119.02 . . . no C1 C2 C3 121.8(3) . . . no C101 C102 H102 118.96 . . . no C2 C3 C7 122.6(3) . . . no C2 C3 C4 117.2(3) . . . no C4 C3 C7 120.1(3) . . . no C105 C104 H104 119.12 . . . no C3 C4 C5 121.9(3) . . . no C103 C104 H104 119.16 . . . no C4 C5 C6 119.9(3) . . . no S2 C5 C6 120.3(2) . . . yes S2 C5 C4 119.8(2) . . . yes O41 C6 C5 119.6(2) . . . yes C1 C6 C5 119.1(3) . . . no O41 C6 C1 120.9(2) . . . yes C8 C7 C10 107.0(3) . . . no C9 C7 C10 108.3(4) . . . no C3 C7 C8 112.6(3) . . . no C3 C7 C10 110.3(3) . . . no C3 C7 C9 108.4(3) . . . no C8 C7 C9 110.1(3) . . . no H10D C108 H10E 109.51 . . . no H10D C108 H10F 109.52 . . . no C107 C108 H10F 109.48 . . . no C107 C108 H10D 109.45 . . . no H10E C108 H10F 109.39 . . . no C107 C108 H10E 109.48 . . . no H10H C109 H10I 109.55 . . . no C107 C109 H10G 109.51 . . . no H10G C109 H10I 109.43 . . . no H10G C109 H10H 109.41 . . . no C107 C109 H10H 109.44 . . . no C107 C109 H10I 109.48 . . . no H11A C110 H11B 109.52 . . . no C107 C110 H11A 109.44 . . . no C107 C110 H11C 109.44 . . . no H11B C110 H11C 109.49 . . . no C107 C110 H11B 109.40 . . . no H11A C110 H11C 109.54 . . . no S2 C11 C16 120.3(2) . . . yes C12 C11 C16 120.2(3) . . . no S2 C11 C12 119.5(2) . . . yes C111 C112 H112 118.89 . . . no C113 C112 H112 118.87 . . . no C11 C12 C13 122.0(3) . . . no C14 C13 C17 123.2(3) . . . no C12 C13 C17 119.8(3) . . . no C12 C13 C14 116.9(3) . . . no C113 C114 H114 119.10 . . . no C115 C114 H114 119.03 . . . no C13 C14 C15 122.4(3) . . . no C14 C15 C16 119.7(3) . . . no S3 C15 C14 120.4(2) . . . yes S3 C15 C16 119.9(2) . . . yes C11 C16 C15 118.8(3) . . . no O61 C16 C11 122.7(2) . . . yes O61 C16 C15 118.5(2) . . . yes C13 C17 C20 108.0(3) . . . no C13 C17 C19 108.9(3) . . . no C13 C17 C219 111.3(5) . . . no C13 C17 C220 108.7(5) . . . no C219 C17 C220 108.2(6) . . . no C13 C17 C18 112.7(3) . . . no C19 C17 C20 110.0(4) . . . no C218 C17 C219 106.8(6) . . . no C13 C17 C218 111.4(4) . . . no C18 C17 C20 106.7(4) . . . no C18 C17 C19 110.5(4) . . . no C218 C17 C220 110.4(6) . . . no C117 C118 H11F 109.45 . . . no H11E C118 H11F 109.53 . . . no H11D C118 H11F 109.41 . . . no C117 C118 H11E 109.51 . . . no C117 C118 H11D 109.42 . . . no H11D C118 H11E 109.51 . . . no C117 C119 H11G 109.38 . . . no C117 C119 H11I 109.50 . . . no C117 C119 H11H 109.48 . . . no H11H C119 H11I 109.54 . . . no H11G C119 H11H 109.49 . . . no H11G C119 H11I 109.43 . . . no C117 C120 H12A 109.42 . . . no H12A C120 H12C 109.54 . . . no C117 C120 H12B 109.44 . . . no H12A C120 H12B 109.54 . . . no H12B C120 H12C 109.51 . . . no C117 C120 H12C 109.37 . . . no S3 C21 C22 119.6(2) . . . yes S3 C21 C26 120.4(2) . . . yes C22 C21 C26 120.0(2) . . . no C121 C122 H122 119.10 . . . no C123 C122 H122 119.18 . . . no C21 C22 C23 121.8(3) . . . no C22 C23 C24 117.4(3) . . . no C22 C23 C27 122.2(2) . . . no C24 C23 C27 120.4(2) . . . no C123 C124 H124 118.99 . . . no C125 C124 H124 118.95 . . . no C23 C24 C25 122.3(3) . . . no S4 C25 C24 119.4(2) . . . yes S4 C25 C26 121.0(2) . . . yes C24 C25 C26 119.6(3) . . . no O56 C26 C21 120.3(2) . . . yes C21 C26 C25 118.9(2) . . . no O56 C26 C25 120.8(2) . . . yes C23 C27 C28 112.9(3) . . . no C23 C27 C29 108.1(3) . . . no C29 C27 C30 108.1(3) . . . no C28 C27 C29 107.6(3) . . . no C28 C27 C30 110.4(3) . . . no C23 C27 C30 109.6(3) . . . no C127 C128 H12E 109.42 . . . no C127 C128 H12D 109.43 . . . no C127 C128 H12F 109.42 . . . no H12D C128 H12E 109.46 . . . no H12D C128 H12F 109.57 . . . no H12E C128 H12F 109.53 . . . no C127 C129 H12G 109.48 . . . no C127 C129 H12H 109.48 . . . no C127 C129 H12I 109.46 . . . no H12G C129 H12H 109.47 . . . no H12G C129 H12I 109.51 . . . no H12H C129 H12I 109.42 . . . no C127 C130 H13A 109.41 . . . no C127 C130 H13B 109.49 . . . no C127 C130 H13C 109.49 . . . no H13A C130 H13C 109.46 . . . no H13A C130 H13B 109.45 . . . no H13B C130 H13C 109.53 . . . no S4 C31 C32 120.9(2) . . . yes C32 C31 C36 119.9(3) . . . no S4 C31 C36 119.3(2) . . . yes C133 C132 H132 118.91 . . . no C31 C32 C33 122.6(3) . . . no C131 C132 H132 118.81 . . . no C32 C33 C34 116.7(3) . . . no C32 C33 C37 120.5(2) . . . no C34 C33 C37 122.8(3) . . . no C133 C134 H134 119.04 . . . no C135 C134 H134 119.02 . . . no C33 C34 C35 121.9(3) . . . no S1 C35 C36 120.1(2) . . . yes S1 C35 C34 119.3(2) . . . yes C34 C35 C36 120.5(3) . . . no O71 C36 C35 123.5(3) . . . yes O71 C36 C31 118.1(2) . . . yes C31 C36 C35 118.4(3) . . . no C38 C37 C40 108.8(3) . . . no C33 C37 C38 112.2(3) . . . no C39 C37 C40 109.3(3) . . . no C38 C37 C39 108.5(3) . . . no C33 C37 C40 109.3(2) . . . no C33 C37 C39 108.7(2) . . . no C137 C138 H13E 109.52 . . . no C137 C138 H13D 109.45 . . . no H13D C138 H13F 109.40 . . . no C137 C138 H13F 109.52 . . . no H13D C138 H13E 109.42 . . . no H13E C138 H13F 109.52 . . . no C137 C139 H13I 109.49 . . . no H13G C139 H13H 109.45 . . . no H13G C139 H13I 109.40 . . . no H13H C139 H13I 109.43 . . . no C137 C139 H13G 109.54 . . . no C137 C139 H13H 109.52 . . . no C137 C140 H14B 109.49 . . . no C137 C140 H14A 109.47 . . . no H14A C140 H14C 109.47 . . . no H14B C140 H14C 109.48 . . . no C137 C140 H14C 109.44 . . . no H14A C140 H14B 109.48 . . . no C143 C142 H14D 110.50 . . . no O141 C142 H14D 110.57 . . . no O141 C142 H14E 110.49 . . . no H14D C142 H14E 108.74 . . . no O41 C42 C43 106.5(2) . . . yes C143 C142 H14E 110.57 . . . no O144 C143 H14G 110.23 . . . no C142 C143 H14F 110.18 . . . no O44 C43 C42 107.9(2) . . . yes H14F C143 H14G 108.44 . . . no O144 C143 H14F 110.19 . . . no C142 C143 H14G 110.15 . . . no H14H C145 H14I 107.83 . . . no C146 C145 H14H 109.17 . . . no C146 C145 H14I 109.16 . . . no O144 C145 H14I 109.12 . . . no O44 C45 C46 114.0(3) . . . yes O144 C145 H14H 109.16 . . . no O147 C146 H14K 109.42 . . . no O47 C46 C45 108.1(3) . . . yes C145 C146 H14J 109.40 . . . no O147 C146 H14J 109.48 . . . no C145 C146 H14K 109.39 . . . no H14J C146 H14K 108.03 . . . no C149 C148 H14M 109.00 . . . no H14L C148 H14M 107.63 . . . no C149 C148 H14L 108.98 . . . no O47 C48 C49 114.4(3) . . . yes O147 C148 H14L 108.91 . . . no O147 C148 H14M 108.91 . . . no C148 C149 H14N 109.95 . . . no O50 C49 C48 113.9(3) . . . yes H14N C149 H14O 108.30 . . . no O150 C149 H14N 109.91 . . . no O150 C149 H14O 110.03 . . . no C148 C149 H14O 110.02 . . . no C152 C151 H15A 108.92 . . . no O150 C151 H15B 108.82 . . . no O150 C151 H15A 108.89 . . . no C152 C151 H15B 108.91 . . . no H15A C151 H15B 107.75 . . . no O50 C51 C52 107.0(3) . . . yes O153 C152 H15C 109.61 . . . no C151 C152 H15D 109.60 . . . no H15C C152 H15D 108.08 . . . no O53 C52 C51 108.5(3) . . . yes C151 C152 H15C 109.63 . . . no O153 C152 H15D 109.52 . . . no O153 C154 H15E 108.97 . . . no O53 C54 C55 106.5(3) . . . yes C155 C154 H15F 108.99 . . . no H15E C154 H15F 107.75 . . . no O153 C154 H15F 108.95 . . . no C155 C154 H15E 108.88 . . . no O56 C55 C54 107.3(2) . . . yes O156 C155 H15G 110.78 . . . no O156 C155 H15H 110.81 . . . no H15G C155 H15H 108.91 . . . no C154 C155 H15G 110.90 . . . no C154 C155 H15H 110.79 . . . no C1 C2 H2 119.12 . . . no C3 C2 H2 119.10 . . . no C3 C4 H4 119.00 . . . no C5 C4 H4 119.08 . . . no C7 C8 H8C 109.49 . . . no H8A C8 H8B 109.44 . . . no H8A C8 H8C 109.34 . . . no H8B C8 H8C 109.54 . . . no C7 C8 H8A 109.49 . . . no C7 C8 H8B 109.52 . . . no C7 C9 H9A 109.45 . . . no H9A C9 H9C 109.46 . . . no H9B C9 H9C 109.50 . . . no C7 C9 H9B 109.42 . . . no C7 C9 H9C 109.54 . . . no H9A C9 H9B 109.46 . . . no C7 C10 H10A 109.51 . . . no C7 C10 H10B 109.48 . . . no C7 C10 H10C 109.42 . . . no H10B C10 H10C 109.44 . . . no H10A C10 H10B 109.44 . . . no H10A C10 H10C 109.54 . . . no C11 C12 H12 118.95 . . . no C13 C12 H12 119.06 . . . no C15 C14 H14 118.84 . . . no C13 C14 H14 118.77 . . . no C17 C18 H18C 109.47 . . . no H18A C18 H18B 109.55 . . . no H18A C18 H18C 109.45 . . . no H18B C18 H18C 109.43 . . . no C17 C18 H18A 109.46 . . . no C17 C18 H18B 109.47 . . . no C17 C19 H19A 109.40 . . . no H19A C19 H19B 109.44 . . . no C17 C19 H19B 109.42 . . . no C17 C19 H19C 109.48 . . . no H19B C19 H19C 109.67 . . . no H19A C19 H19C 109.42 . . . no C17 C20 H20A 109.49 . . . no C17 C20 H20B 109.46 . . . no H20A C20 H20B 109.41 . . . no H20A C20 H20C 109.52 . . . no C17 C20 H20C 109.48 . . . no H20B C20 H20C 109.48 . . . no C21 C22 H22 119.16 . . . no C23 C22 H22 119.09 . . . no C25 C24 H24 118.83 . . . no C23 C24 H24 118.88 . . . no C27 C28 H28C 109.45 . . . no C27 C28 H28A 109.48 . . . no C27 C28 H28B 109.52 . . . no H28A C28 H28B 109.47 . . . no H28A C28 H28C 109.41 . . . no H28B C28 H28C 109.50 . . . no C27 C29 H29A 109.51 . . . no C27 C29 H29B 109.50 . . . no C27 C29 H29C 109.39 . . . no H29A C29 H29B 109.54 . . . no H29B C29 H29C 109.43 . . . no H29A C29 H29C 109.45 . . . no C27 C30 H30C 109.51 . . . no H30A C30 H30B 109.45 . . . no C27 C30 H30B 109.44 . . . no H30B C30 H30C 109.48 . . . no H30A C30 H30C 109.51 . . . no C27 C30 H30A 109.44 . . . no C31 C32 H32 118.70 . . . no C33 C32 H32 118.74 . . . no C35 C34 H34 119.06 . . . no C33 C34 H34 119.05 . . . no C37 C38 H38A 109.41 . . . no C37 C38 H38C 109.51 . . . no H38A C38 H38B 109.55 . . . no C37 C38 H38B 109.51 . . . no H38B C38 H38C 109.46 . . . no H38A C38 H38C 109.39 . . . no C37 C39 H39B 109.53 . . . no C37 C39 H39C 109.50 . . . no H39A C39 H39C 109.39 . . . no H39B C39 H39C 109.45 . . . no H39A C39 H39B 109.44 . . . no C37 C39 H39A 109.52 . . . no C37 C40 H40C 109.53 . . . no C37 C40 H40A 109.52 . . . no C37 C40 H40B 109.48 . . . no H40B C40 H40C 109.41 . . . no H40A C40 H40B 109.43 . . . no H40A C40 H40C 109.46 . . . no H42A C42 H42B 108.62 . . . no O41 C42 H42A 110.40 . . . no C43 C42 H42B 110.48 . . . no C43 C42 H42A 110.44 . . . no O41 C42 H42B 110.40 . . . no C42 C43 H43B 110.11 . . . no H43A C43 H43B 108.51 . . . no C42 C43 H43A 110.11 . . . no O44 C43 H43B 110.12 . . . no O44 C43 H43A 110.10 . . . no O44 C45 H45B 108.69 . . . no C46 C45 H45A 108.80 . . . no O44 C45 H45A 108.72 . . . no C46 C45 H45B 108.81 . . . no H45A C45 H45B 107.63 . . . no O47 C46 H46B 110.16 . . . no H46A C46 H46B 108.54 . . . no C45 C46 H46A 110.01 . . . no C45 C46 H46B 110.00 . . . no O47 C46 H46A 110.07 . . . no H48A C48 H48B 107.63 . . . no O47 C48 H48A 108.62 . . . no O47 C48 H48B 108.68 . . . no C49 C48 H48A 108.66 . . . no C49 C48 H48B 108.63 . . . no O50 C49 H49B 108.77 . . . no C48 C49 H49A 108.78 . . . no O50 C49 H49A 108.83 . . . no H49A C49 H49B 107.64 . . . no C48 C49 H49B 108.80 . . . no O50 C51 H51B 110.29 . . . no O50 C51 H51A 110.27 . . . no H51A C51 H51B 108.52 . . . no C52 C51 H51A 110.35 . . . no C52 C51 H51B 110.37 . . . no H52A C52 H52B 108.33 . . . no C51 C52 H52B 109.96 . . . no O53 C52 H52A 110.04 . . . no O53 C52 H52B 110.04 . . . no C51 C52 H52A 109.99 . . . no O53 C54 H54B 110.40 . . . no C55 C54 H54A 110.44 . . . no C55 C54 H54B 110.37 . . . no O53 C54 H54A 110.41 . . . no H54A C54 H54B 108.76 . . . no C54 C55 H55A 110.22 . . . no H55A C55 H55B 108.50 . . . no O56 C55 H55B 110.23 . . . no C54 C55 H55B 110.29 . . . no O56 C55 H55A 110.28 . . . no H30D C308 H30E 109.56 . . . no C107 C308 H30D 109.45 . . . no C107 C308 H30E 109.55 . . . no C107 C308 H30F 109.44 . . . no H30E C308 H30F 109.53 . . . no H30D C308 H30F 109.30 . . . no H30G C309 H30I 109.43 . . . no H30H C309 H30I 109.48 . . . no C107 C309 H30G 109.53 . . . no C107 C309 H30H 109.47 . . . no C107 C309 H30I 109.54 . . . no H30G C309 H30H 109.39 . . . no C107 C310 H31A 109.54 . . . no C107 C310 H31B 109.45 . . . no C107 C310 H31C 109.51 . . . no H31A C310 H31B 109.50 . . . no H31A C310 H31C 109.49 . . . no H31B C310 H31C 109.34 . . . no C117 C318 H31D 109.53 . . . no C117 C318 H31E 109.54 . . . no H31D C318 H31E 109.48 . . . no H31D C318 H31F 109.45 . . . no C117 C318 H31F 109.46 . . . no H31E C318 H31F 109.38 . . . no C117 C319 H31I 109.43 . . . no H31G C319 H31H 109.54 . . . no C117 C319 H31G 109.57 . . . no C117 C319 H31H 109.50 . . . no H31G C319 H31I 109.38 . . . no H31H C319 H31I 109.41 . . . no H32A C320 H32C 109.50 . . . no C117 C320 H32A 109.39 . . . no C117 C320 H32B 109.45 . . . no C117 C320 H32C 109.48 . . . no H32A C320 H32B 109.43 . . . no H32B C320 H32C 109.58 . . . no H32E C328 H32F 109.61 . . . no C127 C328 H32E 109.37 . . . no C127 C328 H32D 109.36 . . . no H32D C328 H32F 109.59 . . . no C127 C328 H32F 109.40 . . . no H32D C328 H32E 109.49 . . . no H32G C329 H32I 109.51 . . . no H32G C329 H32H 109.56 . . . no H32H C329 H32I 109.43 . . . no C127 C329 H32I 109.52 . . . no C127 C329 H32H 109.41 . . . no C127 C329 H32G 109.40 . . . no C127 C330 H33C 109.39 . . . no C127 C330 H33B 109.44 . . . no H33B C330 H33C 109.61 . . . no H33A C330 H33B 109.44 . . . no H33A C330 H33C 109.48 . . . no C127 C330 H33A 109.46 . . . no C17 C218 H21A 109.52 . . . no C17 C218 H21B 109.38 . . . no C17 C218 H21C 109.47 . . . no H21A C218 H21B 109.45 . . . no H21A C218 H21C 109.56 . . . no H21B C218 H21C 109.45 . . . no C17 C219 H21D 109.42 . . . no C17 C219 H21E 109.38 . . . no C17 C219 H21F 109.47 . . . no H21D C219 H21E 109.41 . . . no H21D C219 H21F 109.66 . . . no H21E C219 H21F 109.49 . . . no C17 C220 H22A 109.48 . . . no C17 C220 H22B 109.49 . . . no C17 C220 H22C 109.51 . . . no H22A C220 H22B 109.47 . . . no H22A C220 H22C 109.37 . . . no H22B C220 H22C 109.51 . . . no loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C35 S1 C1 C2 -76.4(3) . . . . no C35 S1 C1 C6 106.7(2) . . . . no C1 S1 C35 C34 104.3(2) . . . . no C1 S1 C35 C36 -78.9(3) . . . . no C5 S2 C11 C12 -102.9(2) . . . . no C11 S2 C5 C6 -104.1(2) . . . . no C5 S2 C11 C16 78.4(2) . . . . no C11 S2 C5 C4 75.8(3) . . . . no C21 S3 C15 C16 -71.6(2) . . . . no C21 S3 C15 C14 106.1(2) . . . . no C15 S3 C21 C22 -46.3(2) . . . . no C15 S3 C21 C26 130.6(2) . . . . no C31 S4 C25 C24 46.4(2) . . . . no C31 S4 C25 C26 -130.4(2) . . . . no C25 S4 C31 C32 -106.3(2) . . . . no C25 S4 C31 C36 71.9(2) . . . . no C106 O141 C142 H14E -49.69 . . . . no C42 O41 C6 C1 95.9(3) . . . . no C42 O41 C6 C5 -91.2(3) . . . . no C106 O141 C142 H14D 70.74 . . . . no C6 O41 C42 C43 -168.1(2) . . . . no C145 O144 C143 H14G -46.65 . . . . no C143 O144 C145 H14H 158.18 . . . . no C145 O144 C143 H14F 73.00 . . . . no C43 O44 C45 C46 -79.0(4) . . . . no C45 O44 C43 C42 -165.4(2) . . . . no C143 O144 C145 H14I 40.56 . . . . no C148 O147 C146 H14J 135.61 . . . . no C148 O147 C146 H14K 17.40 . . . . no C146 O147 C148 H14L -50.28 . . . . no C146 O147 C148 H14M -167.39 . . . . no C46 O47 C48 C49 -57.1(5) . . . . no C48 O47 C46 C45 145.2(3) . . . . no C151 O150 C149 H14N 75.66 . . . . no C49 O50 C51 C52 -177.8(3) . . . . no C149 O150 C151 H15A 152.31 . . . . no C149 O150 C151 H15B 35.11 . . . . no C151 O150 C149 H14O -43.51 . . . . no C51 O50 C49 C48 -59.5(4) . . . . no C54 O53 C52 C51 176.1(3) . . . . no C154 O153 C152 H15C 52.88 . . . . no C152 O153 C154 H15F -163.43 . . . . no C152 O153 C154 H15E -46.12 . . . . no C52 O53 C54 C55 -177.4(3) . . . . no C154 O153 C152 H15D -65.53 . . . . no C126 O156 C155 H15G 31.92 . . . . no C26 O56 C55 C54 155.0(3) . . . . no C55 O56 C26 C21 -92.9(3) . . . . no C55 O56 C26 C25 89.5(3) . . . . no C126 O156 C155 H15H -89.09 . . . . no H161 O161 C116 C115 170(3) . . . . no H161 O161 C116 C111 -10(3) . . . . no H171 O171 C136 C131 176(3) . . . . no H171 O171 C136 C135 -6(3) . . . . no S1 C1 C2 C3 -176.1(2) . . . . no C6 C1 C2 C3 0.9(4) . . . . no S1 C1 C6 O41 -15.0(4) . . . . no S1 C1 C6 C5 172.1(2) . . . . no C106 C101 C102 H102 -178.39 . . . . no C2 C1 C6 O41 168.1(3) . . . . no C2 C1 C6 C5 -4.9(4) . . . . no S101 C101 C102 H102 3.53 . . . . no C1 C2 C3 C7 -179.4(3) . . . . no H102 C102 C103 C107 -1.00 . . . . no C1 C2 C3 C4 3.8(4) . . . . no H102 C102 C103 C104 -177.58 . . . . no C7 C3 C4 C5 178.6(3) . . . . no C2 C3 C4 C5 -4.5(4) . . . . no C2 C3 C7 C8 20.6(4) . . . . no C107 C103 C104 H104 -0.41 . . . . no C4 C3 C7 C8 -162.7(3) . . . . no C102 C103 C104 H104 176.18 . . . . no C2 C3 C7 C10 140.0(3) . . . . no C4 C3 C7 C9 75.2(4) . . . . no C4 C3 C7 C10 -43.2(4) . . . . no C2 C3 C7 C9 -101.6(4) . . . . no H104 C104 C105 S102 0.76 . . . . no C3 C4 C5 S2 -179.4(2) . . . . no C3 C4 C5 C6 0.6(4) . . . . no H104 C104 C105 C106 -178.95 . . . . no C4 C5 C6 O41 -168.8(2) . . . . no S2 C5 C6 C1 -175.9(2) . . . . no S2 C5 C6 O41 11.1(4) . . . . no C4 C5 C6 C1 4.2(4) . . . . no C109 C107 C108 H10E 174.28 . . . . no C109 C107 C108 H10F 54.38 . . . . no C110 C107 C108 H10D -179.88 . . . . no C110 C107 C108 H10E 60.08 . . . . no C103 C107 C108 H10E -72.14 . . . . no C110 C107 C109 H10I -59.96 . . . . no C103 C107 C110 H11A -46.59 . . . . no C103 C107 C110 H11B -166.59 . . . . no C103 C107 C110 H11C 73.45 . . . . no C108 C107 C110 H11A -179.90 . . . . no C109 C107 C108 H10D -65.67 . . . . no C103 C107 C109 H10G -63.77 . . . . no C103 C107 C109 H10H 176.30 . . . . no C103 C107 C109 H10I 56.22 . . . . no C108 C107 C109 H10G 55.92 . . . . no C108 C107 C109 H10H -64.01 . . . . no C108 C107 C109 H10I 175.91 . . . . no C110 C107 C108 H10F -59.83 . . . . no C103 C107 C108 H10F 167.95 . . . . no C103 C107 C108 H10D 47.90 . . . . no C109 C107 C110 H11A 64.89 . . . . no C109 C107 C110 H11B -55.11 . . . . no C109 C107 C110 H11C -175.07 . . . . no C108 C107 C110 H11C -59.85 . . . . no C110 C107 C109 H10H 60.13 . . . . no C108 C107 C110 H11B 60.11 . . . . no C110 C107 C109 H10G -179.94 . . . . no C12 C11 C16 O61 177.7(2) . . . . no S2 C11 C16 O61 -3.6(4) . . . . no S2 C11 C16 C15 177.9(2) . . . . no C12 C11 C16 C15 -0.9(4) . . . . no C116 C111 C112 H112 179.86 . . . . no S2 C11 C12 C13 -178.7(2) . . . . no S102 C111 C112 H112 2.59 . . . . no C16 C11 C12 C13 0.1(4) . . . . no H112 C112 C113 C114 -179.26 . . . . no C11 C12 C13 C17 -176.2(3) . . . . no H112 C112 C113 C117 1.27 . . . . no C11 C12 C13 C14 1.1(4) . . . . no C14 C13 C17 C19 117.8(4) . . . . no C12 C13 C17 C19 -65.2(4) . . . . no C14 C13 C17 C20 -122.8(4) . . . . no C12 C13 C17 C18 171.9(3) . . . . no C14 C13 C17 C18 -5.2(4) . . . . no C12 C13 C14 C15 -1.5(4) . . . . no C17 C13 C14 C15 175.7(3) . . . . no C112 C113 C114 H114 179.21 . . . . no C117 C113 C114 H114 -1.34 . . . . no C12 C13 C17 C20 54.3(4) . . . . no C13 C14 C15 S3 -177.0(2) . . . . no C13 C14 C15 C16 0.7(4) . . . . no H114 C114 C115 S103 2.97 . . . . no H114 C114 C115 C116 -179.79 . . . . no S3 C15 C16 O61 -0.4(3) . . . . no C14 C15 C16 C11 0.5(4) . . . . no S3 C15 C16 C11 178.2(2) . . . . no C14 C15 C16 O61 -178.1(2) . . . . no C113 C117 C118 H11F -60.01 . . . . no C119 C117 C118 H11D -54.02 . . . . no C113 C117 C118 H11E 60.07 . . . . no C113 C117 C120 H12A 179.96 . . . . no C119 C117 C118 H11F 65.86 . . . . no C119 C117 C118 H11E -174.07 . . . . no C120 C117 C118 H11E -56.62 . . . . no C120 C117 C118 H11F -176.70 . . . . no C120 C117 C118 H11D 63.43 . . . . no C113 C117 C118 H11D -179.88 . . . . no C119 C117 C120 H12C -179.70 . . . . no C113 C117 C119 H11G -179.95 . . . . no C113 C117 C119 H11H 60.07 . . . . no C113 C117 C119 H11I -60.04 . . . . no C118 C117 C119 H11G 54.24 . . . . no C118 C117 C119 H11H -65.74 . . . . no C118 C117 C119 H11I 174.15 . . . . no C120 C117 C119 H11G -64.96 . . . . no C120 C117 C119 H11H 175.06 . . . . no C113 C117 C120 H12B 59.92 . . . . no C113 C117 C120 H12C -60.06 . . . . no C118 C117 C120 H12A -59.05 . . . . no C118 C117 C120 H12B -179.09 . . . . no C118 C117 C120 H12C 60.93 . . . . no C119 C117 C120 H12A 60.31 . . . . no C119 C117 C120 H12B -59.73 . . . . no C120 C117 C119 H11I 54.95 . . . . no S103 C121 C122 H122 -4.56 . . . . no S3 C21 C22 C23 175.4(2) . . . . no C26 C21 C22 C23 -1.5(4) . . . . no S3 C21 C26 O56 9.9(3) . . . . no S3 C21 C26 C25 -172.4(2) . . . . no C22 C21 C26 O56 -173.2(2) . . . . no C22 C21 C26 C25 4.5(4) . . . . no C126 C121 C122 H122 178.20 . . . . no H122 C122 C123 C127 -0.55 . . . . no C21 C22 C23 C27 -179.8(3) . . . . no H122 C122 C123 C124 179.55 . . . . no C21 C22 C23 C24 -0.7(4) . . . . no C24 C23 C27 C29 65.6(4) . . . . no C24 C23 C27 C28 -175.6(3) . . . . no C24 C23 C27 C30 -52.0(4) . . . . no C22 C23 C27 C28 3.5(4) . . . . no C22 C23 C27 C30 127.0(3) . . . . no C122 C123 C124 H124 179.59 . . . . no C127 C123 C124 H124 -0.31 . . . . no C27 C23 C24 C25 179.0(3) . . . . no C22 C23 C27 C29 -115.4(3) . . . . no C22 C23 C24 C25 -0.1(4) . . . . no C23 C24 C25 C26 3.1(4) . . . . no H124 C124 C125 C126 -176.60 . . . . no C23 C24 C25 S4 -173.8(2) . . . . no H124 C124 C125 S104 7.25 . . . . no S4 C25 C26 O56 -10.8(4) . . . . no C24 C25 C26 C21 -5.3(4) . . . . no S4 C25 C26 C21 171.6(2) . . . . no C24 C25 C26 O56 172.4(2) . . . . no C123 C127 C128 H12D 51.79 . . . . no C130 C127 C128 H12F -60.58 . . . . no C123 C127 C128 H12E -68.14 . . . . no C130 C127 C128 H12E 59.43 . . . . no C128 C127 C129 H12H 59.60 . . . . no C128 C127 C129 H12I -60.34 . . . . no C130 C127 C129 H12G -60.26 . . . . no C130 C127 C129 H12H 179.72 . . . . no C130 C127 C129 H12I 59.79 . . . . no C123 C127 C128 H12F 171.85 . . . . no C129 C127 C128 H12D -64.67 . . . . no C129 C127 C128 H12E 175.40 . . . . no C129 C127 C128 H12F 55.39 . . . . no C130 C127 C128 H12D 179.36 . . . . no C128 C127 C130 H13C -61.21 . . . . no C123 C127 C129 H12G 61.24 . . . . no C123 C127 C129 H12H -58.77 . . . . no C123 C127 C129 H12I -178.71 . . . . no C128 C127 C129 H12G 179.61 . . . . no C123 C127 C130 H13C 64.59 . . . . no C128 C127 C130 H13A 178.83 . . . . no C128 C127 C130 H13B 58.89 . . . . no C123 C127 C130 H13B -175.31 . . . . no C129 C127 C130 H13A 62.03 . . . . no C123 C127 C130 H13A -55.37 . . . . no C129 C127 C130 H13B -57.91 . . . . no C129 C127 C130 H13C -178.01 . . . . no C32 C31 C36 C35 2.6(4) . . . . no S4 C31 C32 C33 177.1(2) . . . . no C136 C131 C132 H132 178.93 . . . . no S104 C131 C132 H132 -3.15 . . . . no C32 C31 C36 O71 -177.9(3) . . . . no S4 C31 C36 C35 -175.6(2) . . . . no C36 C31 C32 C33 -1.2(4) . . . . no S4 C31 C36 O71 3.9(4) . . . . no C31 C32 C33 C37 -178.8(3) . . . . no H132 C132 C133 C134 179.56 . . . . no C31 C32 C33 C34 -0.7(4) . . . . no H132 C132 C133 C137 1.14 . . . . no C32 C33 C34 C35 1.1(4) . . . . no C137 C133 C134 H134 -0.80 . . . . no C34 C33 C37 C40 122.8(3) . . . . no C132 C133 C134 H134 -179.17 . . . . no C34 C33 C37 C38 2.0(4) . . . . no C34 C33 C37 C39 -118.0(3) . . . . no C32 C33 C37 C39 59.9(3) . . . . no C37 C33 C34 C35 179.1(3) . . . . no C32 C33 C37 C38 179.9(3) . . . . no C32 C33 C37 C40 -59.3(3) . . . . no H134 C134 C135 S101 -2.21 . . . . no H134 C134 C135 C136 -179.64 . . . . no C33 C34 C35 S1 177.2(2) . . . . no C33 C34 C35 C36 0.4(4) . . . . no C34 C35 C36 C31 -2.2(4) . . . . no C34 C35 C36 O71 178.3(3) . . . . no S1 C35 C36 C31 -179.0(2) . . . . no S1 C35 C36 O71 1.6(4) . . . . no C139 C137 C140 H14C 58.31 . . . . no C133 C137 C139 H13G -58.08 . . . . no C139 C137 C140 H14B 178.31 . . . . no C133 C137 C138 H13F 61.12 . . . . no C133 C137 C139 H13H -178.13 . . . . no C133 C137 C139 H13I 61.88 . . . . no C139 C137 C138 H13D 60.92 . . . . no C133 C137 C138 H13D -58.80 . . . . no C133 C137 C138 H13E -178.75 . . . . no C139 C137 C140 H14A -61.66 . . . . no C140 C137 C138 H13F -60.07 . . . . no C140 C137 C139 H13H -58.74 . . . . no C140 C137 C139 H13I -178.73 . . . . no C133 C137 C140 H14A 57.25 . . . . no C138 C137 C139 H13G -179.89 . . . . no C138 C137 C139 H13H 60.06 . . . . no C138 C137 C139 H13I -59.93 . . . . no C140 C137 C139 H13G 61.31 . . . . no C138 C137 C140 H14C -60.02 . . . . no C139 C137 C138 H13F -179.15 . . . . no C140 C137 C138 H13D -180.00 . . . . no C139 C137 C138 H13E -59.03 . . . . no C138 C137 C140 H14B 59.98 . . . . no C133 C137 C140 H14B -62.78 . . . . no C140 C137 C138 H13E 60.05 . . . . no C138 C137 C140 H14A -180.00 . . . . no C133 C137 C140 H14C 177.22 . . . . no H14D C142 C143 O144 -168.19 . . . . no O141 C142 C143 H14G -48.21 . . . . no H14E C142 C143 H14F 72.44 . . . . no H14E C142 C143 H14G -167.96 . . . . no H14D C142 C143 H14F -48.00 . . . . no O141 C142 C143 H14F -167.81 . . . . no O41 C42 C43 O44 68.1(3) . . . . no H14D C142 C143 H14G 71.60 . . . . no H14E C142 C143 O144 -47.75 . . . . no H14I C145 C146 H14K -58.31 . . . . no H14I C145 C146 H14J -176.46 . . . . no O144 C145 C146 H14J -55.32 . . . . no O144 C145 C146 H14K 62.83 . . . . no O44 C45 C46 O47 76.8(4) . . . . no H14I C145 C146 O147 62.57 . . . . no H14H C145 C146 H14K -175.96 . . . . no H14H C145 C146 O147 -55.08 . . . . no H14H C145 C146 H14J 65.89 . . . . no O147 C148 C149 H14N 39.28 . . . . no H14M C148 C149 H14N -82.13 . . . . no H14M C148 C149 H14O 37.06 . . . . no O47 C48 C49 O50 -36.6(5) . . . . no H14M C148 C149 O150 157.56 . . . . no H14L C148 C149 O150 40.36 . . . . no H14L C148 C149 H14N 160.67 . . . . no O147 C148 C149 H14O 158.47 . . . . no H14L C148 C149 H14O -80.14 . . . . no O50 C51 C52 O53 -71.5(4) . . . . no H15B C151 C152 H15D -175.44 . . . . no H15B C151 C152 O153 -54.74 . . . . no H15B C151 C152 H15C 66.09 . . . . no O150 C151 C152 H15D -54.12 . . . . no H15A C151 C152 O153 -172.01 . . . . no O150 C151 C152 H15C -172.59 . . . . no H15A C151 C152 H15D 67.29 . . . . no H15A C151 C152 H15C -51.18 . . . . no O153 C154 C155 H15G -68.67 . . . . no H15E C154 C155 H15G 52.67 . . . . no H15F C154 C155 H15G 169.95 . . . . no H15F C154 C155 H15H -68.98 . . . . no O153 C154 C155 H15H 52.40 . . . . no H15E C154 C155 O156 -66.81 . . . . no O53 C54 C55 O56 175.5(2) . . . . no H15E C154 C155 H15H 173.73 . . . . no H15F C154 C155 O156 50.47 . . . . no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S1 C42 3.577(3) . . no S1 O71 3.062(2) . . no S1 O47 3.511(3) . 2_566 no S1 O41 3.042(2) . . no S2 C42 3.500(3) . . no S2 O41 3.019(2) . . no S2 O61 3.059(2) . . no S3 O61 2.955(2) . . no S3 C55 3.525(3) . . no S3 O56 3.027(2) . . no S4 O56 3.061(2) . . no S4 O71 2.935(2) . . no S4 C55 3.495(3) . . no S1 H21D 3.1069 . 1_455 no S101 C142 3.576(3) . . no S1 H43A 2.9007 . 2_566 no S101 O171 3.031(2) . . no S101 O141 3.009(2) . . no S1 H71 2.61(4) . . no S101 C143 3.537(3) . 2_665 no S1 H42B 3.1379 . . no S102 O161 3.087(2) . . no S102 C142 3.474(3) . . no S2 H42A 2.9887 . . no S2 H61 2.58(4) . . no S102 O141 3.025(2) . . no S103 O161 2.964(2) . . no S103 C155 3.419(3) . . no S103 O156 3.048(2) . . no S3 H55A 3.1558 . . no S4 H40A 3.0231 . 2_556 no S4 H55B 3.0061 . . no S4 H32 3.0611 . 2_556 no S104 O171 2.951(2) . . no S104 O156 3.030(2) . . no S104 C155 3.608(3) . . no S4 H39A 3.0099 . 2_556 no S101 H32A 3.0195 . 1_455 no S101 H14E 3.1594 . . no S101 H14F 2.8136 . 2_665 no S101 H171 2.57(4) . . no S102 H51B 2.9383 . 2_665 no S102 H161 2.66(4) . . no S102 H14D 2.9487 . . no S103 H15G 2.9911 . . no S104 H132 3.1378 . 2_655 no S104 H13G 3.0470 . 2_655 no S104 H14A 3.0096 . 2_655 no O41 O61 2.823(3) . . no O41 O44 2.804(3) . . no O41 S1 3.042(2) . . no O41 O71 2.923(3) . . no O41 S2 3.019(2) . . no O44 O71 3.015(3) . . no O44 C42 3.388(4) . 2_566 no O44 O47 3.011(3) . . no O44 O41 2.804(3) . . no O47 O44 3.011(3) . . no O47 S1 3.511(3) . 2_566 no O47 C51 3.160(5) . . no O47 O50 2.792(4) . . no O47 C43 3.025(4) . . no O50 O47 2.792(4) . . no O50 O53 2.843(3) . . no O50 C46 3.146(4) . . no O53 O50 2.843(3) . . no O56 S3 3.027(2) . . no O56 S4 3.061(2) . . no O61 C55 3.313(3) . . no O61 O41 2.823(3) . . no O61 C21 3.187(3) . . no O61 S3 2.955(2) . . no O61 S2 3.059(2) . . no O61 C151 3.367(4) . 2_665 no O71 O44 3.015(3) . . no O71 C55 3.288(4) . . no O71 O41 2.923(3) . . no O71 S4 2.935(2) . . no O71 C45 3.376(4) . . no O71 S1 3.062(2) . . no O71 C25 3.208(3) . . no O41 H71 2.28(4) . . no O141 O161 2.794(3) . . no O141 S102 3.025(2) . . no O41 H61 2.06(4) . . no O141 O144 2.834(3) . . no O141 O171 3.045(3) . . no O141 S101 3.009(2) . . no O44 H71 2.43(4) . . no O144 O141 2.834(3) . . no O44 H42B 2.4875 . 2_566 no O47 H43A 2.5530 . . no O47 H51A 2.6093 . . no O147 O150 3.090(4) . . no O50 H104 2.8929 . 1_455 no O50 H46A 2.7432 . . no O150 O147 3.090(4) . . no O50 H11A 2.5177 . 1_455 no O150 C145 3.272(5) . . no O150 C146 3.095(5) . . no O150 O153 2.942(4) . . no O50 H30G 2.7265 . 1_455 no O153 O150 2.942(4) . . no O53 H45B 2.5993 . . no O153 C149 3.029(6) . . no O156 S103 3.048(2) . . no O156 S104 3.030(2) . . no O161 S103 2.964(2) . . no O161 C121 3.216(3) . . no O161 C106 3.389(3) . . no O61 H55A 2.3444 . . no O161 S102 3.087(2) . . no O161 O141 2.794(3) . . no O161 C155 3.367(4) . . no O171 O141 3.045(3) . . no O171 C155 3.364(4) . . no O71 H55B 2.7318 . . no O171 S101 3.031(2) . . no O171 S104 2.951(2) . . no O171 C125 3.244(3) . . no O141 H171 2.41(4) . . no O141 H161 2.00(4) . . no O144 H14E 2.7759 . 2_665 no O144 H171 2.63(4) . . no O147 H9A 2.8482 . 1_554 no O150 H14K 2.6444 . . no O150 H14I 2.6000 . . no O153 H14N 2.4986 . . no O161 H51B 2.8104 . 2_665 no O161 H15G 2.3922 . . no O171 H15H 2.7972 . . no C9 C145 3.505(6) . 1_556 no C14 C22 3.526(4) . . no C16 C22 3.579(4) . . no C20 C154 3.557(6) . 1_556 no C21 O61 3.187(3) . . no C22 C16 3.579(4) . . no C22 C14 3.526(4) . . no C24 C32 3.518(4) . . no C24 C36 3.571(4) . . no C25 O71 3.208(3) . . no C32 C24 3.518(4) . . no C36 C24 3.571(4) . . no C42 O44 3.388(4) . 2_566 no C42 S1 3.577(3) . . no C42 S2 3.500(3) . . no C43 O47 3.025(4) . . no C45 O71 3.376(4) . . no C45 C110 3.455(7) . 1_455 no C46 O50 3.146(4) . . no C46 C110 3.592(7) . 1_455 no C51 O47 3.160(5) . . no C55 S3 3.525(3) . . no C55 O61 3.313(3) . . no C55 O71 3.288(4) . . no C55 S4 3.495(3) . . no C1 H71 3.04(4) . . no C2 H48B 2.8850 . 2_566 no C2 H8B 2.7218 . . no C2 H8A 2.9372 . . no C4 H10A 2.6359 . . no C4 H9A 2.8649 . . no C5 H61 2.83(4) . . no C6 H71 2.98(4) . . no C106 O161 3.389(3) . . no C6 H61 2.70(4) . . no C8 H2 2.5694 . . no C9 H31F 3.0379 . 1_456 no C9 H4 3.0983 . . no C109 C330 3.485(15) . . no C9 H14H 2.7343 . 1_556 no C9 H12C 2.9830 . 1_456 no C110 C45 3.455(7) . 1_655 no C110 C46 3.592(7) . 1_655 no C10 H4 2.6778 . . no C12 H21E 2.6678 . . no C12 H19B 2.7694 . . no C12 H22C 2.9576 . . no C12 H20B 2.6533 . . no C12 H21F 3.0854 . . no C14 H18A 2.8205 . . no C14 H21C 2.6986 . . no C114 C122 3.504(4) . . no C14 H22 2.8780 . . no C14 H18C 2.8126 . . no C14 H21B 2.9804 . . no C15 H22 2.7207 . . no C116 C122 3.560(4) . . no C18 H14 2.5281 . . no C19 H45A 2.9475 . 1_655 no C19 H12 2.9159 . . no C20 H12 2.7927 . . no C20 H15F 2.9002 . 1_556 no C121 O161 3.216(3) . . no C21 H55A 3.0188 . . no C22 H28C 2.8463 . . no C122 C114 3.504(4) . . no C122 C329 3.584(12) . 2_755 no C22 H28A 2.7258 . . no C122 C116 3.560(4) . . no C124 C132 3.484(4) . . no C24 H30A 2.6313 . . no C24 H29B 2.7786 . . no C25 H40A 2.9255 . 2_556 no C125 O171 3.244(3) . . no C28 H22 2.4916 . . no C29 H24 2.9486 . . no C30 H24 2.7704 . . no C30 H8A 3.0477 . . no C31 H24 2.7166 . . no C31 H21A 2.8259 . 1_455 no C31 H18B 2.7877 . 1_455 no C32 H39A 2.7287 . . no C32 H40A 2.7349 . . no C32 H24 2.8764 . . no C32 H18B 2.9002 . 1_455 no C132 C124 3.484(4) . . no C33 H22A 3.0292 . 1_455 no C34 H20C 3.0124 . 1_455 no C34 H22A 3.0115 . 1_455 no C34 H38B 2.7679 . . no C34 H38A 2.7859 . . no C35 H21D 3.0244 . 1_455 no C36 H21A 2.8843 . 1_455 no C36 H18B 3.0687 . 1_455 no C38 H34 2.4848 . . no C38 H13B 3.0502 . 2_656 no C39 H32 2.8943 . . no C39 H33C 3.0511 . 2_656 no C40 H32 2.8797 . . no C142 S101 3.576(3) . . no C42 H61 3.02(4) . . no C142 S102 3.474(3) . . no C43 H42B 2.9959 . 2_566 no C43 H71 3.10(4) . . no C143 S101 3.537(3) . 2_665 no C145 C149 3.464(5) . . no C45 H71 3.08(4) . . no C45 H11B 3.0625 . 1_455 no C145 C9 3.505(6) . 1_554 no C45 H19C 3.0978 . 1_455 no C145 O150 3.272(5) . . no C146 O150 3.095(5) . . no C46 H43A 2.9617 . . no C46 H49A 2.9153 . . no C48 H51A 2.6197 . . no C149 C145 3.464(5) . . no C149 O153 3.029(6) . . no C49 H46A 2.5067 . . no C151 O61 3.367(4) . 2_665 no C51 H48A 2.8687 . . no C154 C20 3.557(6) . 1_554 no C155 O161 3.367(4) . . no C155 S103 3.419(3) . . no C155 S104 3.608(3) . . no C155 O171 3.364(4) . . no C101 H14J 2.9627 . 2_665 no C102 H10E 2.8393 . . no C102 H30D 2.6136 . . no C102 H31A 2.7008 . . no C102 H10D 2.7821 . . no C102 H14J 3.0542 . 2_665 no C104 H30H 3.0870 . . no C104 H11A 2.7025 . . no C104 H10I 2.5874 . . no C104 H30G 2.6436 . . no C105 H161 2.88(3) . . no C106 H171 3.10(4) . . no C106 H161 2.68(4) . . no C108 H102 2.5473 . . no C109 H104 2.6770 . . no C109 H33A 2.9632 . . no C110 H46A 2.8690 . 1_655 no C110 H104 2.9517 . . no C110 H21B 2.9061 . . no C110 H45A 2.8863 . 1_655 no C111 H51B 2.8211 . 2_665 no C112 H31H 2.7337 . . no C112 H12B 2.8848 . . no C112 H11H 3.0708 . . no C112 H11I 2.6609 . . no C112 H32B 2.7613 . . no C112 H49B 3.0912 . 2_665 no C114 H31D 2.7343 . . no C114 H31F 2.8146 . . no C114 H122 2.8440 . . no C114 H11E 2.7128 . . no C114 H11F 2.9111 . . no C115 H122 2.6931 . . no C115 H48A 3.0062 . 2_665 no C116 H51B 2.7823 . 2_665 no C118 H114 2.5495 . . no C119 H112 2.6251 . . no C120 H14H 3.0370 . 1_655 no C121 H15G 2.9672 . . no C122 H32H 3.0705 . 2_755 no C122 H32H 2.9206 . . no C122 H13A 2.6983 . . no C122 H33B 2.6390 . . no C122 H13C 2.8720 . . no C122 H33A 3.0649 . . no C124 H32F 2.7468 . . no C124 H12H 2.8195 . . no C124 H12D 2.6038 . . no C124 H32D 2.8992 . . no C125 H14A 2.9502 . 2_655 no C128 H124 2.7416 . . no C129 H124 3.0073 . . no C130 H122 2.4859 . . no C131 H124 2.7464 . . no C131 H11D 2.8371 . 1_455 no C131 H31E 2.7673 . 1_455 no C132 H13G 2.7283 . . no C132 H11D 2.8141 . 1_455 no C132 H14A 2.7331 . . no C132 H31E 2.8889 . 1_455 no C132 H124 2.8591 . . no C133 H11D 3.0589 . 1_455 no C134 H31I 2.8954 . 1_455 no C134 H13D 2.7520 . . no C134 H13F 2.7966 . . no C134 H11G 2.8130 . 1_455 no C135 H32A 2.9002 . 1_455 no C135 H11G 3.0810 . 1_455 no C136 H31E 2.9627 . 1_455 no C136 H11D 3.0663 . 1_455 no C138 H134 2.4867 . . no C139 H132 2.8947 . . no C140 H132 2.8849 . . no C142 H161 2.97(4) . . no C143 H14K 2.8878 . . no C145 H9A 2.9605 . 1_554 no C146 H14F 2.9440 . . no C149 H14K 3.0353 . . no C149 H14I 2.8825 . . no C151 H43B 2.9819 . 2_665 no C152 H15G 2.8654 . . no C152 H14N 3.0385 . . no C154 H20B 2.9599 . 1_554 no C155 H15D 2.7744 . . no C218 H14 2.5777 . . no C219 H12 2.6088 . . no C219 H42A 2.9942 . 2_666 no C220 H40B 3.0225 . 1_655 no C329 C122 3.584(12) . 2_755 no C330 C109 3.485(15) . . no C308 H102 2.7693 . . no C309 H104 2.5625 . . no C310 H102 2.9353 . . no C318 H114 2.4857 . . no C319 H112 2.8731 . . no C320 H112 2.8810 . . no C328 H124 2.5228 . . no C329 H32H 3.0735 . 2_755 no C330 H10G 2.5533 . . no C330 H122 2.6703 . . no H2 C8 2.5694 . . no H2 H8B 2.1317 . . no H2 H8A 2.5944 . . no H4 H14N 2.5353 . 1_556 no H4 H10A 2.0807 . . no H4 H9A 2.5919 . . no H4 C9 3.0983 . . no H4 C10 2.6778 . . no H8A C30 3.0477 . . no H8A H30B 2.5453 . . no H8A H2 2.5944 . . no H8A C2 2.9372 . . no H8A H10B 2.4584 . . no H8B H9C 2.5078 . . no H8B H2 2.1317 . . no H8B C2 2.7218 . . no H8C H10C 2.4192 . . no H8C H9B 2.4984 . . no H9A H10A 2.5178 . . no H9A H14N 2.4683 . 1_556 no H9A C4 2.8649 . . no H9A C145 2.9605 . 1_556 no H9A O147 2.8482 . 1_556 no H9A H14H 2.4108 . 1_556 no H9A H4 2.5919 . . no H9B H14H 2.5561 . 1_556 no H9B H31F 2.5501 . 1_456 no H9B H10C 2.4425 . . no H9B H8C 2.4984 . . no H9C H8B 2.5078 . . no H9C H12C 2.3975 . 1_456 no H10A H4 2.0807 . . no H10A C4 2.6359 . . no H10A H15F 2.5716 . 1_556 no H10A H9A 2.5178 . . no H10B H30B 2.5981 . . no H10B H8A 2.4584 . . no H10C H8C 2.4192 . . no H10C H9B 2.4425 . . no H10D H10G 2.4782 . . no H10D C102 2.7821 . . no H10D H102 2.4066 . . no H10E C102 2.8393 . . no H10E H102 2.2625 . . no H10F H10H 2.4409 . . no H10G H33C 2.2328 . . no H10G H33A 2.0746 . . no H10G C330 2.5533 . . no H10G H10D 2.4782 . . no H10H H10F 2.4409 . . no H10H H11B 2.3511 . . no H10I H104 2.0571 . . no H10I H11A 2.4406 . . no H10I C104 2.5874 . . no H11A H104 2.3550 . . no H11A C104 2.7025 . . no H11A O50 2.5177 . 1_655 no H11A H46A 2.5179 . 1_655 no H11A H10I 2.4406 . . no H11B C45 3.0625 . 1_655 no H11B H21B 2.3771 . . no H11B H45A 2.3480 . 1_655 no H11B H10H 2.3511 . . no H11C H46A 2.5470 . 1_655 no H11D C133 3.0589 . 1_655 no H11D H12A 2.5720 . . no H11D C132 2.8141 . 1_655 no H11D H11G 2.4066 . . no H11D C131 2.8371 . 1_655 no H11D C136 3.0663 . 1_655 no H11E H12C 2.5318 . . no H11E C114 2.7128 . . no H11E H114 2.1265 . . no H11F C114 2.9111 . . no H11F H11H 2.5951 . . no H11F H114 2.5491 . . no H11G C134 2.8130 . 1_655 no H11G H11D 2.4066 . . no H11G H12A 2.5159 . . no H11G C135 3.0810 . 1_655 no H11H C112 3.0708 . . no H11H H11F 2.5951 . . no H11I H112 2.0719 . . no H11I H52A 2.4759 . 1_655 no H11I C112 2.6609 . . no H11I H12B 2.4286 . . no H12 C219 2.6088 . . no H12 H20B 2.2028 . . no H12 C19 2.9159 . . no H12 H21E 2.0569 . . no H12 C20 2.7927 . . no H12 H19B 2.3621 . . no H12A H11D 2.5720 . . no H12A H11G 2.5159 . . no H12B C112 2.8848 . . no H12B H11I 2.4286 . . no H12C C9 2.9830 . 1_654 no H12C H11E 2.5318 . . no H12C H9C 2.3975 . 1_654 no H12C H14H 2.5797 . 1_655 no H12D H124 2.1054 . . no H12D H12H 2.5082 . . no H12D C124 2.6038 . . no H12E H13C 2.5456 . . no H12F H12I 2.4350 . . no H12F H13B 2.5366 . . no H12G H13A 2.4610 . . no H12H H12D 2.5082 . . no H12H H124 2.4763 . . no H12H C124 2.8195 . . no H12I H12F 2.4350 . . no H12I H13B 2.4226 . . no H13A H12G 2.4610 . . no H13A H122 2.1412 . . no H13A C122 2.6983 . . no H13B H12I 2.4226 . . no H13B H12F 2.5366 . . no H13B C38 3.0502 . 2_656 no H13B H38C 2.5742 . 2_656 no H13C H122 2.3911 . . no H13C C122 2.8720 . . no H13C H12E 2.5456 . . no H13D H134 2.2307 . . no H13D H13I 2.4766 . . no H13D C134 2.7520 . . no H13E H40C 2.5240 . 2_556 no H13E H13H 2.4637 . . no H13E H14C 2.4851 . . no H13F C134 2.7966 . . no H13F H14B 2.4857 . . no H13F H134 2.2880 . . no H13G H132 2.3200 . . no H13G H14A 2.5296 . . no H13G S104 3.0470 . 2_655 no H13G C132 2.7283 . . no H13H H13E 2.4637 . . no H13H H14C 2.4812 . . no H13I H13D 2.4766 . . no H14 H18C 2.2538 . . no H14 C218 2.5777 . . no H14 C18 2.5281 . . no H14 H18A 2.3609 . . no H14 H21C 2.1032 . . no H14A H132 2.3037 . . no H14A S104 3.0096 . 2_655 no H14A C125 2.9502 . 2_655 no H14A H13G 2.5296 . . no H14A C132 2.7331 . . no H14B H13F 2.4857 . . no H14C H38C 2.5049 . 2_556 no H14C H13E 2.4851 . . no H14C H13H 2.4812 . . no H14D H32B 2.3418 . 2_765 no H14D S102 2.9487 . . no H14E O144 2.7759 . 2_665 no H14E S101 3.1594 . . no H14F S101 2.8136 . 2_665 no H14F C146 2.9440 . . no H14F H14K 2.4404 . . no H14G H15D 2.5217 . . no H14G H14I 2.2377 . . no H14H H12C 2.5797 . 1_455 no H14H H9B 2.5561 . 1_554 no H14H C120 3.0370 . 1_455 no H14H H9A 2.4108 . 1_554 no H14H C9 2.7343 . 1_554 no H14I O150 2.6000 . . no H14I H14G 2.2377 . . no H14I H14N 2.5407 . . no H14I C149 2.8825 . . no H14J C102 3.0542 . 2_665 no H14J C101 2.9627 . 2_665 no H14K C149 3.0353 . . no H14K O150 2.6444 . . no H14K H14L 2.3223 . . no H14K H14F 2.4404 . . no H14K C143 2.8878 . . no H14L H14K 2.3223 . . no H14L H31A 2.5434 . 2_665 no H14N H4 2.5353 . 1_554 no H14N H14I 2.5407 . . no H14N C152 3.0385 . . no H14N O153 2.4986 . . no H14N H9A 2.4683 . 1_554 no H14O H15B 2.1573 . . no H15A H43B 2.4689 . 2_665 no H15B H14O 2.1573 . . no H15C H15E 2.2439 . . no H15D C155 2.7744 . . no H15D H15G 2.3320 . . no H15D H14G 2.5217 . . no H15E H15C 2.2439 . . no H15F H20B 2.4051 . 1_554 no H15F C20 2.9002 . 1_554 no H15F H10A 2.5716 . 1_554 no H15F H22C 2.4947 . 1_554 no H15G C121 2.9672 . . no H15G S103 2.9911 . . no H15G H15D 2.3320 . . no H15G C152 2.8654 . . no H15G O161 2.3922 . . no H15H O171 2.7972 . . no H18A H20A 2.4570 . . no H18A C14 2.8205 . . no H18A H14 2.3609 . . no H18B C31 2.7877 . 1_655 no H18B C36 3.0687 . 1_655 no H18B C32 2.9002 . 1_655 no H18B H20C 2.4493 . . no H18B H19A 2.4848 . . no H18C H14 2.2538 . . no H18C H19C 2.5536 . . no H18C C14 2.8126 . . no H19A H18B 2.4848 . . no H19A H20C 2.5202 . . no H19B H42A 2.4588 . 2_666 no H19B H20B 2.4909 . . no H19B H12 2.3621 . . no H19B C12 2.7694 . . no H19C C45 3.0978 . 1_655 no H19C H45A 2.3220 . 1_655 no H19C H18C 2.5536 . . no H20A H18A 2.4570 . . no H20B C12 2.6533 . . no H20B C154 2.9599 . 1_556 no H20B H15F 2.4051 . 1_556 no H20B H12 2.2028 . . no H20B H19B 2.4909 . . no H20C H19A 2.5202 . . no H20C C34 3.0124 . 1_655 no H20C H18B 2.4493 . . no H21A H21D 2.4256 . . no H21A H22A 2.4966 . . no H21A C31 2.8259 . 1_655 no H21A C36 2.8843 . 1_655 no H21B H21F 2.4815 . . no H21B H11B 2.3771 . . no H21B C110 2.9061 . . no H21B C14 2.9804 . . no H21C H14 2.1032 . . no H21C H22B 2.5478 . . no H21C C14 2.6986 . . no H21D S1 3.1069 . 1_655 no H21D H21A 2.4256 . . no H21D H22A 2.4826 . . no H21D C35 3.0244 . 1_655 no H21E H12 2.0569 . . no H21E C12 2.6678 . . no H21E H22C 2.4910 . . no H21F H21B 2.4815 . . no H21F C12 3.0854 . . no H22 H28C 2.3592 . . no H22 H28A 2.1769 . . no H22 C15 2.7207 . . no H22 C28 2.4916 . . no H22 C14 2.8780 . . no H22A C33 3.0292 . 1_655 no H22A H40B 2.5461 . 1_655 no H22A H21A 2.4966 . . no H22A H21D 2.4826 . . no H22A C34 3.0115 . 1_655 no H22B H21C 2.5478 . . no H22C C12 2.9576 . . no H22C H21E 2.4910 . . no H22C H15F 2.4947 . 1_556 no H24 H29B 2.4006 . . no H24 C30 2.7704 . . no H24 C29 2.9486 . . no H24 H30A 2.1542 . . no H24 C32 2.8764 . . no H24 C31 2.7166 . . no H28A H22 2.1769 . . no H28A C22 2.7258 . . no H28A H29A 2.4815 . . no H28B H30C 2.5014 . . no H28B H29C 2.4297 . . no H28C C22 2.8463 . . no H28C H30B 2.4936 . . no H28C H22 2.3592 . . no H29A H28A 2.4815 . . no H29B H30A 2.4809 . . no H29B H24 2.4006 . . no H29B C24 2.7786 . . no H29C H28B 2.4297 . . no H29C H30C 2.4349 . . no H30A H29B 2.4809 . . no H30A C24 2.6313 . . no H30A H24 2.1542 . . no H30B H8A 2.5453 . . no H30B H28C 2.4936 . . no H30B H10B 2.5981 . . no H30C H29C 2.4349 . . no H30C H28B 2.5014 . . no H30D H31A 2.4977 . . no H30D H102 2.1029 . . no H30D C102 2.6136 . . no H30E H30I 2.5413 . . no H30E H31C 2.3583 . . no H30F H30H 2.5336 . . no H30G H104 2.0817 . . no H30G C104 2.6436 . . no H30G H31B 2.5121 . . no H30G O50 2.7265 . 1_655 no H30H H30F 2.5336 . . no H30H C104 3.0870 . . no H30I H30E 2.5413 . . no H30I H31C 2.3542 . . no H31A H102 2.3666 . . no H31A H30D 2.4977 . . no H31A H14L 2.5434 . 2_665 no H31A C102 2.7008 . . no H31B H30G 2.5121 . . no H31B H46A 2.4121 . 1_655 no H31C H30E 2.3583 . . no H31C H30I 2.3542 . . no H31D H31G 2.4790 . . no H31D H114 2.2302 . . no H31D C114 2.7343 . . no H31E C136 2.9627 . 1_655 no H31E C131 2.7673 . 1_655 no H31E H31I 2.4611 . . no H31E H32A 2.4310 . . no H31E C132 2.8889 . 1_655 no H31F C114 2.8146 . . no H31F H9B 2.5501 . 1_654 no H31F C9 3.0379 . 1_654 no H31F H114 2.2870 . . no H31F H32C 2.4982 . . no H31G H31D 2.4790 . . no H31H H112 2.3249 . . no H31H C112 2.7337 . . no H31H H32B 2.5319 . . no H31I H32A 2.5554 . . no H31I H31E 2.4611 . . no H31I C134 2.8954 . 1_655 no H32 S4 3.0610 . 2_556 no H32 C40 2.8797 . . no H32 H40A 2.3013 . . no H32 C39 2.8943 . . no H32 H39A 2.3204 . . no H32A C135 2.9002 . 1_655 no H32A H31E 2.4310 . . no H32A H31I 2.5554 . . no H32A S101 3.0195 . 1_655 no H32B H112 2.3245 . . no H32B H31H 2.5319 . . no H32B H14D 2.3418 . 2_765 no H32B C112 2.7613 . . no H32C H31F 2.4982 . . no H32D H33A 2.4546 . . no H32D H124 2.5089 . . no H32D C124 2.8992 . . no H32E H32G 2.4312 . . no H32E H33C 2.4263 . . no H32F H124 2.1359 . . no H32F C124 2.7468 . . no H32G H33C 2.5258 . . no H32G H38B 2.5301 . 2_656 no H32G H32E 2.4312 . . no H32H C122 3.0705 . 2_755 no H32H C122 2.9206 . . no H32H C329 3.0735 . 2_755 no H32H H33B 2.4220 . . no H32H H32H 2.3157 . 2_755 no H33A C122 3.0649 . . no H33A H10G 2.0746 . . no H33A H32D 2.4546 . . no H33A C109 2.9632 . . no H33B H32H 2.4220 . . no H33B C122 2.6390 . . no H33B H122 2.0948 . . no H33C H32E 2.4263 . . no H33C H32G 2.5258 . . no H33C H39B 2.4985 . 2_656 no H33C H10G 2.2328 . . no H33C C39 3.0511 . 2_656 no H34 H38B 2.2419 . . no H34 H38A 2.2772 . . no H34 C38 2.4848 . . no H38A H40B 2.4935 . . no H38A C34 2.7859 . . no H38A H34 2.2772 . . no H38B H34 2.2419 . . no H38B H39C 2.4791 . . no H38B C34 2.7679 . . no H38B H32G 2.5301 . 2_656 no H38C H14C 2.5049 . 2_556 no H38C H40C 2.4736 . . no H38C H13B 2.5742 . 2_656 no H38C H39B 2.4811 . . no H39A H32 2.3204 . . no H39A C32 2.7287 . . no H39A H40A 2.5285 . . no H39A S4 3.0099 . 2_556 no H39B H33C 2.4985 . 2_656 no H39B H40C 2.4781 . . no H39B H38C 2.4811 . . no H39C H38B 2.4791 . . no H40A C32 2.7349 . . no H40A H32 2.3013 . . no H40A H39A 2.5285 . . no H40A C25 2.9255 . 2_556 no H40A S4 3.0231 . 2_556 no H40B H22A 2.5461 . 1_455 no H40B C220 3.0225 . 1_455 no H40B H38A 2.4935 . . no H40C H38C 2.4736 . . no H40C H39B 2.4781 . . no H40C H13E 2.5240 . 2_556 no H42A H19B 2.4588 . 2_666 no H42A C219 2.9942 . 2_666 no H42A S2 2.9887 . . no H42B O44 2.4875 . 2_566 no H42B C43 2.9959 . 2_566 no H42B H46B 2.5331 . 2_566 no H42B S1 3.1379 . . no H43A C46 2.9617 . . no H43A S1 2.9007 . 2_566 no H43A O47 2.5530 . . no H43B C151 2.9819 . 2_665 no H43B H15A 2.4689 . 2_665 no H43B H45B 2.2235 . . no H45A C110 2.8863 . 1_455 no H45A C19 2.9475 . 1_455 no H45A H19C 2.3220 . 1_455 no H45A H11B 2.3480 . 1_455 no H45B H43B 2.2235 . . no H45B O53 2.5993 . . no H46A C49 2.5067 . . no H46A O50 2.7432 . . no H46A H31B 2.4121 . 1_455 no H46A C110 2.8690 . 1_455 no H46A H11C 2.5470 . 1_455 no H46A H49A 2.2041 . . no H46A H11A 2.5179 . 1_455 no H46B H42B 2.5331 . 2_566 no H48A C115 3.0062 . 2_665 no H48A C51 2.8687 . . no H48A H51A 2.4180 . . no H48B C2 2.8850 . 2_566 no H49A C46 2.9153 . . no H49A H46A 2.2041 . . no H49B H51B 2.4317 . . no H49B C112 3.0912 . 2_665 no H51A H48A 2.4180 . . no H51A C48 2.6197 . . no H51A O47 2.6093 . . no H51B C111 2.8211 . 2_665 no H51B C116 2.7823 . 2_665 no H51B S102 2.9383 . 2_665 no H51B O161 2.8104 . 2_665 no H51B H49B 2.4317 . . no H52A H11I 2.4759 . 1_455 no H52A H54B 2.3811 . . no H52B H54A 2.4798 . . no H54A H52B 2.4798 . . no H54B H52A 2.3811 . . no H55A O61 2.3444 . . no H55A S3 3.1558 . . no H55A C21 3.0188 . . no H55B S4 3.0061 . . no H55B O71 2.7318 . . no H61 O41 2.06(4) . . no H61 S2 2.58(4) . . no H61 C42 3.02(4) . . no H61 C5 2.83(4) . . no H61 C6 2.70(4) . . no H71 O41 2.28(4) . . no H71 O44 2.43(4) . . no H71 C1 3.04(4) . . no H71 C6 2.98(4) . . no H71 C43 3.10(4) . . no H71 C45 3.08(4) . . no H71 S1 2.61(4) . . no H102 H10E 2.2625 . . no H102 C308 2.7693 . . no H102 C310 2.9353 . . no H102 H30D 2.1029 . . no H102 H31A 2.3666 . . no H102 C108 2.5473 . . no H102 H10D 2.4066 . . no H104 O50 2.8929 . 1_655 no H104 C110 2.9517 . . no H104 H10I 2.0571 . . no H104 H11A 2.3550 . . no H104 C309 2.5625 . . no H104 H30G 2.0817 . . no H104 C109 2.6770 . . no H112 C119 2.6251 . . no H112 H31H 2.3249 . . no H112 H32B 2.3245 . . no H112 C320 2.8810 . . no H112 H11I 2.0719 . . no H112 C319 2.8731 . . no H114 C118 2.5495 . . no H114 H11E 2.1265 . . no H114 H11F 2.5491 . . no H114 C318 2.4857 . . no H114 H31F 2.2870 . . no H114 H31D 2.2302 . . no H122 C114 2.8440 . . no H122 C115 2.6931 . . no H122 H13A 2.1412 . . no H122 H13C 2.3911 . . no H122 C130 2.4859 . . no H122 H33B 2.0948 . . no H122 C330 2.6703 . . no H124 C129 3.0073 . . no H124 C131 2.7464 . . no H124 H12D 2.1054 . . no H124 H12H 2.4763 . . no H124 C132 2.8591 . . no H124 C128 2.7416 . . no H124 H32D 2.5089 . . no H124 H32F 2.1359 . . no H124 C328 2.5228 . . no H132 C139 2.8947 . . no H132 H13G 2.3200 . . no H132 H14A 2.3037 . . no H132 C140 2.8849 . . no H132 S104 3.1378 . 2_655 no H134 H13D 2.2307 . . no H134 H13F 2.2880 . . no H134 C138 2.4867 . . no H161 C105 2.88(3) . . no H161 C142 2.97(4) . . no H161 O141 2.00(4) . . no H161 S102 2.66(4) . . no H161 C106 2.68(4) . . no H171 C106 3.10(4) . . no H171 O144 2.63(4) . . no H171 O141 2.41(4) . . no H171 S101 2.57(4) . . no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A _geom_hbond_publ_flag # #D H A D - H H...A D...A D - H...A symm(A) # O61 H61 S2 0.81(4) 2.58(4) 3.059(2) 119(4) . yes O61 H61 O41 0.81(4) 2.06(4) 2.823(3) 159(4) . yes O71 H71 S1 0.77(4) 2.61(4) 3.062(2) 120(3) . yes O71 H71 O41 0.77(4) 2.28(4) 2.923(3) 142(4) . yes O71 H71 O44 0.77(4) 2.43(4) 3.015(3) 133(4) . yes O161 H161 S102 0.83(4) 2.66(4) 3.087(2) 114(3) . yes O161 H161 O141 0.83(4) 2.00(4) 2.794(3) 161(4) . yes O171 H171 S101 0.78(4) 2.57(4) 3.031(2) 119(3) . yes O171 H171 O141 0.78(4) 2.41(4) 3.045(3) 139(4) . yes C110 H11A O50 0.9800 2.5200 3.479(7) 167.00 1_655 yes C143 H14F S101 0.9900 2.8100 3.537(3) 130.00 2_665 yes C145 H14I O150 0.9900 2.6000 3.272(5) 125.00 . yes C149 H14N O153 0.9900 2.5000 3.029(6) 113.00 . yes C155 H15G O161 0.9900 2.3900 3.367(4) 168.00 . yes C42 H42B O44 0.9900 2.4900 3.388(4) 151.00 2_566 yes C43 H43A O47 0.9900 2.5500 3.025(4) 109.00 . yes C45 H45B O53 0.9900 2.6000 3.579(4) 170.00 . yes C55 H55A O61 0.9900 2.3400 3.313(3) 166.00 . yes #===END