# CIF-file generated for C66H65BF24N2OPd CP895 #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date '2004-04-20 14:16:00' _audit_creation_method ; PLATON option SHELXL97-2 & Manual Editing ; _audit_update_record ; ? ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; Drs. A. Meetsma ; _publ_contact_author_address # Address of author for correspondence ; Crystal Structure Center, Inorganic Solid State Chemistry Laboratory Chemical Physics, Materials Science Center, Groningen University, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; _publ_contact_author_email A.Meetsma@fwn.rug.nl _publ_contact_author_fax '+31 50 3634441' _publ_contact_author_phone '+31 50 3634368' _publ_requested_journal 'JACS' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category ? _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission : 2004-06-24 08:28:00 Consider this CIF submission for deposition of the fourth X-ray structure of a manuscript to be submitted to : JACS (Our Compound_Identification_Code : CP895) ; #=============================================================================== # 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 ; ? ; _publ_section_title_footnote ; ? ; # The loop structure below should contain the names and adresses of all # authors, in the required order of publication. Repeat as necessary. loop_ _publ_author_name _publ_author_footnote _publ_author_address 'Meetsma, Auke' ; ? # author related footnote ; ; Crystal Structure Center, Inorganic Solid State Chemistry Laboratory Chemical Physics, Materials Science Center, Groningen University, Nijenborgh 4, NL-9747 AG Groningen, The Netherlands. ; #=============================================================================== # 4. TEXT _publ_section_synopsis ; ? ; _publ_section_abstract ; ? ; # Insert blank lines between paragraphs _publ_section_comment ; ? ; _publ_section_exptl_prep ; ? ; _publ_section_exptl_refinement ; ?The scattering power of the crystals investigated was very weak: nearby an half of the unique (till ? = 25 \%) merged reflections obey the Fo * 4.0 *(Fo) criterion of observability. This implies that the mean s.u. is large compared to the mean magnitude of the (even more than double of the squared) structure factor. The weak scattering power might be the result of a disorder/twin problem.? Although an X-ray structure determination was thwarted by persistent weak scattering power of the crystals, ultimately there was found a crystal, which was fit to the X-ray experiment. Some atoms showed unrealistic displacement parameters when allowed to vary anisotropically, suggesting dynamic disorder (dynamic means that the smeared electron density is due to fluctuations of the atomic positions within each unit cell) as a consequence of the rotational-disorder (especially for the CF~3~ ligands). The observed disorder is in line with the weak scattering power of the crystals investigated. The most extreme disorder CF~3~ -ligand (F27...F29) has been described by two site occupancy factors with separately refined displacement parameters. The s.o.f. of the major fraction of the component of the disorder model refined to a value of 0.59(2). Also the ?O-containing ligand? showed disorder: inspection of the remaining electron density in a subsequent difference Fourier map lead to the suggestion that the ligand might be disordered by a twofold rotation about the vector Pd1--C132. The coordinates of the alternative setting were introduced in the refinement and the site occupancy factors refined. To improve the parameters chemical more reasonable, ultimately restrain instructions (DFIX, DELU, SIMU) for the disordered part were applied in the refinement (the disorder is compensated by the large displacement parameters). The s.o.f. of the major fraction of this component of the disorder model refined to a value of 0.60(1). Hydrogen atoms were constrained to idealized geometries and allowed to ride on their carrier atoms with an isotropic displacement parameter related to the equivalent displacement parameter of their carrier atoms. ; # Insert blank lines between references _publ_section_references ; Beurskens, P.T., Beurskens, G., Gelder, R. de Garc\'ia-Granda, S. Gould, R.O. Isra\"el, & Smits, J.M.M. (1999). The DIRDIF99 program system, Technical Report of the Crystallography Laboratory, University of Nijmegen, The Netherlands. Bondi, A. (1964). J. Phys. Chem. 68, 441-451. Bruker, (2000). SMART, SAINT, SADABS, XPREP and SHELXTL/NT. Software Reference Manual Bruker AXS Inc. Madison, Wisconsin, USA. International Tables for Crystallography (1983). Vol. A. Space-group symmetry, edited by T. Hahn. Dordrecht: Reidel. (Present distributor Kluwer Academic Publishers, Dordrecht). International Tables for Crystallography (1992). Vol. C. Edited by A.J.C Wilson, Kluwer Academic Publishers, Dordrecht, The Netherlands. Le Page, Y. (1987). J. Appl. Cryst. 20, 264-269. Le Page, Y. (1988). J. Appl. Cryst. 21, 983-984. Meetsma, A. (2004). Extended version of the program PLUTO. Groningen University, The Netherlands. (unpublished). Sheldrick, G.M. SHELXL97. Program for Crystal Structure Refinement. University of G\"ottingen, Germany, 1997. Sheldrick, G.M. SADABS. Version 2. Multi-Scan Absorption Correction Program. University of G\"ottingen, Germany, 2001 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. (1994). Am. Crystallogr. Assoc.-Abstracts, 22, 66. ; _publ_section_figure_captions ; Fig. 1. Chemical structural diagram (scheme 1) of the title compound Fig. 2. Perspective PLUTO drawing of the molecule illustrating the configuration and the adopted numbering scheme. Fig. 3. Molecular packing viewed down unit cell axes. Fig. 4. Perspective ORTEP drawing of the title compound. Displacement ellipsoids for non-H are represented at the 50% probability level. The H-atoms have been omitted to improve clarity. ; #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H53 N2 O Pd, C32 H12 B F24' # Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)' _chemical_formula_structural ? _chemical_formula_sum 'C66 H65 B F24.00 N2 O Pd' _chemical_formula_iupac ? _chemical_formula_weight 1475.45 _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 Pd Pd -0.9988 1.0072 '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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B 0.0013 0.0007 '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 12.5293(8) _cell_length_b 15.592(1) _cell_length_c 18.468(1) _cell_angle_alpha 77.686(1) _cell_angle_beta 70.452(1) _cell_angle_gamma 82.915(1) _cell_volume 3316.4(4) _cell_formula_units_Z 2 _cell_measurement_temperature 100(1) _cell_measurement_reflns_used 5277 _cell_measurement_theta_min 2.38 _cell_measurement_theta_max 21.67 _cell_special_details ; The final unit cell was obtained from the xyz centroids of 5277 reflections after integration using the SAINT software package (Bruker, 2000). ; _exptl_crystal_description 'platelet' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.035 _exptl_crystal_size_rad ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.478 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1500 _exptl_absorpt_coefficient_mu 0.390 _exptl_absorpt_correction_type 'Multi-Scan' _exptl_absorpt_process_details '(SADABS, Sheldrick, Bruker, 2000))' _exptl_absorpt_correction_T_min 0.8962 _exptl_absorpt_correction_T_max 0.9865 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(1) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type 'MoK\a' _diffrn_radiation_source 'fine focus sealed Siemens Mo tube ' _diffrn_radiation_monochromator 'parallel mounted graphite' _diffrn_radiation_detector ; CCD area-detector ; _diffrn_measurement_device_type ; Bruker Smart Apex ; _diffrn_measurement_method 'phi and omega scans' _diffrn_special_details ; Crystal into the cold nitrogen stream of the low-temparature unit (KRYOFLEX, (Bruker, 2000)). ; _diffrn_detector_area_resol_mean '4096x4096 / 62x62 (binned 512)' _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? 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 24071 _diffrn_reflns_av_R_equivalents 0.0556 _diffrn_reflns_av_sigmaI/netI 0.1149 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.38 _diffrn_reflns_theta_max 25.03 _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.984 _diffrn_reflns_reduction_process ; Intensity data were corrected for Lorentz and polarization effects, decay and absorption and reduced to F~o~^2^ using SAINT (Bruker, 2000) and SADABS (Sheldrick, 2001) ; # number of unique reflections _reflns_number_total 11523 _reflns_number_gt 5617 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'SMART, Bruker Version 5.624, 2001' _computing_cell_refinement 'SAINT, Bruker Version 6.02A, 2000' _computing_data_reduction 'XPREP, Bruker Version 5.1/NT, 2000' _computing_structure_solution ; DIRDIF-99 (Beurskens et al., 1999) ; _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ; PLUTO (Meetsma, 2003) PLATON (Spek, 1994) ; _computing_publication_material 'PLATON (Spek, 1990)' #=============================================================================== # 8. REFINEMENT DATA _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness 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 threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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 'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+0.P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary heavy _atom_sites_solution_secondary direct _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _chemical_absolute_configuration ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 11523 _refine_ls_number_parameters 962 _refine_ls_number_restraints 112 _refine_ls_number_constraints ? _refine_ls_R_factor_all 0.1599 _refine_ls_R_factor_gt 0.0786 _refine_ls_wR_factor_ref 0.2318 _refine_ls_wR_factor_gt 0.2001 _refine_ls_goodness_of_fit_ref 1.041 _refine_ls_restrained_S_all 1.039 _refine_ls_shift/su_max 0.096 _refine_ls_shift/su_mean 0.002 _refine_diff_density_max 0.799 _refine_diff_density_min -1.639 _refine_diff_density_rms 0.086 _vrn_publ_code_squeezed_elec 0.0 _vrn_publ_code_void_volume 14.2 _vrn_publ_code_frame_time_sec 30.0 _vrn_publ_code_meas_time_hour 18.8 #=============================================================================== # 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 Pd1 Pd Uani 0.24370(5) 0.27480(5) 0.18411(3) 1.000 0.0664(3) . . O11A O Uani 0.3706(7) 0.3108(5) 0.0849(5) 0.603(10) 0.061(3) . . O11B O Uani 0.3166(11) 0.2160(8) 0.0960(8) 0.397(10) 0.057(5) . . N11 N Uani 0.1075(4) 0.2200(3) 0.2750(3) 1.000 0.0394(17) . . N12 N Uani 0.2014(4) 0.3655(3) 0.2610(3) 1.000 0.0384(17) . . C11 C Uani 0.0548(6) 0.1429(4) 0.2733(4) 1.000 0.044(3) . . C12 C Uani -0.0239(6) 0.1548(5) 0.2330(4) 1.000 0.053(3) . . C13 C Uani -0.0722(7) 0.0811(6) 0.2307(5) 1.000 0.070(3) . . C14 C Uani -0.0418(7) -0.0005(6) 0.2654(6) 1.000 0.078(4) . . C15 C Uani 0.0344(7) -0.0121(5) 0.3036(5) 1.000 0.072(3) . . C16 C Uani 0.0852(6) 0.0610(5) 0.3098(4) 1.000 0.057(3) . . C17 C Uani -0.0574(8) 0.2458(6) 0.1936(5) 1.000 0.074(4) . . C18 C Uani -0.1806(11) 0.2680(7) 0.2259(7) 1.000 0.135(6) . . C19 C Uani -0.0344(11) 0.2479(10) 0.1073(6) 1.000 0.179(8) . . C110 C Uani 0.1688(7) 0.0479(5) 0.3557(5) 1.000 0.068(3) . . C111 C Uani 0.2895(8) 0.0438(8) 0.3051(7) 1.000 0.120(5) . . C112 C Uani 0.1470(11) -0.0356(7) 0.4213(8) 1.000 0.142(7) . . C113 C Uani 0.0663(5) 0.2605(4) 0.3326(3) 1.000 0.033(2) . . C114 C Uani -0.0307(5) 0.2323(4) 0.4043(3) 1.000 0.041(2) . . C115 C Uani 0.1197(5) 0.3449(4) 0.3247(3) 1.000 0.033(2) . . C116 C Uani 0.0729(5) 0.3995(4) 0.3865(4) 1.000 0.040(2) . . C117 C Uani 0.2556(5) 0.4474(4) 0.2433(4) 1.000 0.042(3) . . C118 C Uani 0.3478(5) 0.4497(4) 0.2704(4) 1.000 0.043(2) . . C119 C Uani 0.4072(6) 0.5265(5) 0.2437(4) 1.000 0.049(3) . . C120 C Uani 0.3779(6) 0.5958(5) 0.1935(4) 1.000 0.056(3) . . C121 C Uani 0.2843(6) 0.5924(5) 0.1699(4) 1.000 0.059(3) . . C122 C Uani 0.2224(6) 0.5176(5) 0.1935(4) 1.000 0.050(3) . . C123 C Uani 0.3829(6) 0.3749(4) 0.3265(4) 1.000 0.050(3) . . C124 C Uani 0.4969(7) 0.3309(6) 0.2864(5) 1.000 0.086(3) . . C125 C Uani 0.3900(8) 0.4059(5) 0.3987(5) 1.000 0.078(4) . . C126 C Uani 0.1203(7) 0.5150(5) 0.1685(5) 1.000 0.065(3) . . C127 C Uani 0.0249(7) 0.5747(6) 0.2058(6) 1.000 0.090(4) . . C128 C Uani 0.1473(9) 0.5361(11) 0.0805(6) 1.000 0.164(7) . . C129A C Uani 0.2562(12) 0.1632(9) 0.1266(5) 0.603(10) 0.062(5) . . C129B C Uani 0.378(2) 0.3702(15) 0.1060(15) 0.397(10) 0.095(8) . . C130A C Uani 0.2951(10) 0.2070(7) 0.0404(5) 0.603(10) 0.059(4) . . C130B C Uani 0.4710(16) 0.3029(15) 0.0749(13) 0.397(10) 0.090(8) . . C131A C Uani 0.3216(15) 0.1385(12) -0.0139(9) 0.603(10) 0.063(6) . . C131B C Uani 0.574(3) 0.352(3) 0.017(2) 0.397(10) 0.163(16) . . C132A C Uani 0.3991(12) 0.2591(13) 0.0238(9) 0.603(10) 0.059(5) . . C132B C Uani 0.422(2) 0.245(2) 0.0367(16) 0.397(10) 0.086(8) . . C133A C Uani 0.4481(13) 0.3732(11) 0.0729(10) 0.603(10) 0.081(6) . . C133B C Uani 0.285(2) 0.1395(12) 0.0852(12) 0.397(10) 0.064(7) . . C134A C Uani 0.5618(17) 0.3414(16) 0.0648(14) 0.603(10) 0.119(9) . . C134B C Uani 0.266(3) 0.137(2) 0.0138(15) 0.397(10) 0.087(13) . . H13 H Uiso -0.12729 0.08707 0.20476 1.000 0.0838 . . H14 H Uiso -0.07566 -0.05028 0.26227 1.000 0.0932 . . H15 H Uiso 0.05433 -0.06968 0.32669 1.000 0.0861 . . H17 H Uiso -0.01329 0.29112 0.20041 1.000 0.0891 . . H18 H Uiso -0.22293 0.23228 0.20835 1.000 0.2017 . . H18' H Uiso -0.19664 0.33042 0.20748 1.000 0.2017 . . H18" H Uiso -0.20367 0.25584 0.28311 1.000 0.2017 . . H19 H Uiso -0.10118 0.22950 0.09952 1.000 0.2685 . . H19' H Uiso 0.03098 0.20786 0.08830 1.000 0.2685 . . H19" H Uiso -0.01828 0.30784 0.07835 1.000 0.2685 . . H110 H Uiso 0.15745 0.09988 0.38172 1.000 0.0810 . . H111 H Uiso 0.30172 -0.00317 0.27482 1.000 0.1794 . . H111' H Uiso 0.33907 0.03159 0.33780 1.000 0.1794 . . H111" H Uiso 0.30703 0.10014 0.26930 1.000 0.1794 . . H112 H Uiso 0.16167 -0.08820 0.39762 1.000 0.2131 . . H112' H Uiso 0.06794 -0.03285 0.45521 1.000 0.2131 . . H112" H Uiso 0.19762 -0.03821 0.45239 1.000 0.2131 . . H114 H Uiso -0.05397 0.17520 0.40257 1.000 0.0621 . . H114' H Uiso -0.09456 0.27597 0.40664 1.000 0.0621 . . H114" H Uiso -0.00733 0.22721 0.45069 1.000 0.0621 . . H116 H Uiso 0.11550 0.45261 0.37165 1.000 0.0590 . . H116' H Uiso 0.07949 0.36570 0.43614 1.000 0.0590 . . H116" H Uiso -0.00716 0.41618 0.39225 1.000 0.0590 . . H119 H Uiso 0.46964 0.53055 0.26081 1.000 0.0589 . . H120 H Uiso 0.42140 0.64632 0.17468 1.000 0.0668 . . H121 H Uiso 0.26228 0.64207 0.13701 1.000 0.0701 . . H123 H Uiso 0.32439 0.33008 0.34493 1.000 0.0602 . . H124 H Uiso 0.48701 0.29535 0.25148 1.000 0.1282 . . H124' H Uiso 0.52623 0.29303 0.32595 1.000 0.1282 . . H124" H Uiso 0.55068 0.37604 0.25591 1.000 0.1282 . . H125 H Uiso 0.44936 0.44802 0.38210 1.000 0.1164 . . H125' H Uiso 0.40812 0.35519 0.43507 1.000 0.1164 . . H125" H Uiso 0.31691 0.43427 0.42471 1.000 0.1164 . . H126 H Uiso 0.09409 0.45368 0.18667 1.000 0.0777 . . H127 H Uiso 0.01012 0.56220 0.26244 1.000 0.1340 . . H127' H Uiso -0.04325 0.56540 0.19431 1.000 0.1340 . . H127" H Uiso 0.04522 0.63593 0.18505 1.000 0.1340 . . H128 H Uiso 0.17277 0.59613 0.06078 1.000 0.2460 . . H128' H Uiso 0.07923 0.53129 0.06704 1.000 0.2460 . . H128" H Uiso 0.20752 0.49460 0.05662 1.000 0.2460 . . H1291 H Uiso 0.31271 0.11712 0.13890 0.603(10) 0.0736 . . H1291' H Uiso 0.18198 0.13712 0.14160 0.603(10) 0.0736 . . H1292 H Uiso 0.35390 0.40920 0.06391 0.397(10) 0.1139 . . H1292' H Uiso 0.40096 0.40598 0.13621 0.397(10) 0.1139 . . H1301 H Uiso 0.23258 0.24900 0.02989 0.603(10) 0.0712 . . H1302 H Uiso 0.49334 0.26538 0.11930 0.397(10) 0.1085 . . H1311 H Uiso 0.38268 0.09674 -0.00431 0.603(10) 0.0942 . . H1311' H Uiso 0.34525 0.16866 -0.06858 0.603(10) 0.0942 . . H1311" H Uiso 0.25346 0.10678 -0.00311 0.603(10) 0.0942 . . H1312 H Uiso 0.55119 0.41415 0.00237 0.397(10) 0.2470 . . H1312' H Uiso 0.60403 0.32571 -0.03008 0.397(10) 0.2470 . . H1312" H Uiso 0.63350 0.34824 0.04145 0.397(10) 0.2470 . . H1321 H Uiso 0.46628 0.21872 0.02504 0.603(10) 0.0714 . . H1321' H Uiso 0.41601 0.29778 -0.02820 0.603(10) 0.0714 . . H1322 H Uiso 0.40778 0.27882 -0.01122 0.397(10) 0.1028 . . H1322' H Uiso 0.47501 0.19360 0.02293 0.397(10) 0.1028 . . H1331 H Uiso 0.42112 0.40500 0.11734 0.603(10) 0.0972 . . H1331' H Uiso 0.44783 0.41655 0.02518 0.603(10) 0.0972 . . H1332 H Uiso 0.21465 0.12266 0.12825 0.397(10) 0.0761 . . H1332' H Uiso 0.34462 0.09309 0.09158 0.397(10) 0.0761 . . H1341 H Uiso 0.56699 0.31052 0.11568 0.603(10) 0.1781 . . H1341' H Uiso 0.61130 0.39088 0.04532 0.603(10) 0.1781 . . H1341" H Uiso 0.58554 0.30078 0.02769 0.603(10) 0.1781 . . H1342 H Uiso 0.19811 0.17407 0.01076 0.397(10) 0.1297 . . H1342' H Uiso 0.25622 0.07667 0.01176 0.397(10) 0.1297 . . H1342" H Uiso 0.33182 0.15978 -0.03029 0.397(10) 0.1297 . . F21 F Uani 0.1541(4) 0.1292(4) 0.5547(3) 1.000 0.111(2) . . F22 F Uani 0.1610(4) 0.2674(4) 0.5338(3) 1.000 0.103(2) . . F23 F Uani 0.2312(3) 0.1999(3) 0.4411(2) 1.000 0.0707(19) . . F24 F Uani 0.6257(4) 0.1071(4) 0.3751(3) 1.000 0.095(2) . . F25 F Uani 0.7215(3) 0.1602(3) 0.4296(3) 1.000 0.0773(17) . . F26 F Uani 0.6667(4) 0.0319(3) 0.4725(3) 1.000 0.0808(19) . . F27A F Uani 0.8667(15) 0.3741(10) 0.6460(8) 0.60(2) 0.086(6) . . F27B F Uani 0.7958(11) 0.4045(11) 0.6022(14) 0.41(2) 0.085(7) . . F28A F Uani 0.8144(8) 0.3511(10) 0.5523(6) 0.60(2) 0.071(5) . . F28B F Uani 0.881(2) 0.2915(17) 0.5576(11) 0.41(2) 0.099(10) . . F29A F Uani 0.9291(8) 0.2614(7) 0.5931(7) 0.60(2) 0.069(4) . . F29B F Uani 0.9167(15) 0.3296(18) 0.6449(11) 0.41(2) 0.077(8) . . F210 F Uani 0.7789(4) 0.0657(3) 0.8641(2) 1.000 0.0751(17) . . F211 F Uani 0.7030(4) 0.1747(3) 0.9181(2) 1.000 0.0829(19) . . F212 F Uani 0.6016(4) 0.0734(3) 0.9222(3) 1.000 0.0769(17) . . F213 F Uani 0.3935(5) -0.1269(3) 0.7960(3) 1.000 0.104(2) . . F214 F Uani 0.4379(5) -0.0920(3) 0.8852(4) 1.000 0.115(3) . . F215 F Uani 0.2817(4) -0.1441(3) 0.9108(3) 1.000 0.094(2) . . F216 F Uani -0.0334(4) 0.0697(4) 0.9355(3) 1.000 0.107(2) . . F217 F Uani 0.0178(4) 0.1924(6) 0.9423(4) 1.000 0.179(4) . . F218 F Uani -0.0195(3) 0.1787(3) 0.8429(3) 1.000 0.0730(17) . . F219 F Uani 0.3273(5) 0.4756(7) 0.8965(4) 1.000 0.223(6) . . F220 F Uani 0.2059(8) 0.3901(4) 0.9307(3) 1.000 0.169(4) . . F221 F Uani 0.1694(6) 0.5101(5) 0.8895(3) 1.000 0.141(3) . . F222 F Uani 0.2709(7) 0.6177(3) 0.6055(3) 1.000 0.148(4) . . F223 F Uani 0.2137(4) 0.5154(4) 0.5708(3) 1.000 0.111(2) . . F224 F Uani 0.3857(4) 0.5416(3) 0.5285(3) 1.000 0.0759(17) . . C21 C Uani 0.4329(5) 0.2002(4) 0.6207(3) 1.000 0.0303(17) . . C22 C Uani 0.3336(5) 0.2064(4) 0.6007(3) 1.000 0.036(2) . . C23 C Uani 0.3315(5) 0.1845(4) 0.5324(4) 1.000 0.039(2) . . C24 C Uani 0.4280(6) 0.1549(4) 0.4798(4) 1.000 0.042(2) . . C25 C Uani 0.5276(5) 0.1467(4) 0.4975(3) 1.000 0.036(2) . . C26 C Uani 0.5288(5) 0.1691(4) 0.5667(3) 1.000 0.034(2) . . C27 C Uani 0.2208(6) 0.1925(5) 0.5158(4) 1.000 0.053(3) . . C28 C Uani 0.6340(6) 0.1121(5) 0.4435(4) 1.000 0.051(3) . . C29 C Uani 0.5473(5) 0.2169(4) 0.7196(3) 1.000 0.0306(19) . . C210 C Uani 0.6374(5) 0.2650(4) 0.6660(3) 1.000 0.033(2) . . C211 C Uani 0.7406(5) 0.2641(4) 0.6781(3) 1.000 0.035(2) . . C212 C Uani 0.7591(5) 0.2161(4) 0.7457(4) 1.000 0.039(2) . . C213 C Uani 0.6709(5) 0.1700(4) 0.8015(3) 1.000 0.034(2) . . C214 C Uani 0.5680(5) 0.1703(4) 0.7883(3) 1.000 0.0321(19) . . C215 C Uani 0.8341(6) 0.3169(5) 0.6192(4) 1.000 0.048(3) . . C216 C Uani 0.6871(6) 0.1220(5) 0.8758(4) 1.000 0.046(3) . . C217 C Uani 0.3382(5) 0.1520(4) 0.7695(3) 1.000 0.035(2) . . C218 C Uani 0.3734(5) 0.0626(4) 0.7867(3) 1.000 0.036(2) . . C219 C Uani 0.3055(6) 0.0007(4) 0.8394(4) 1.000 0.041(2) . . C220 C Uani 0.1933(6) 0.0241(6) 0.8768(4) 1.000 0.052(3) . . C221 C Uani 0.1528(5) 0.1084(6) 0.8602(4) 1.000 0.047(3) . . C222 C Uani 0.2236(5) 0.1720(4) 0.8076(4) 1.000 0.042(2) . . C223 C Uani 0.3535(7) -0.0902(5) 0.8559(5) 1.000 0.056(3) . . C224 C Uani 0.0290(7) 0.1401(7) 0.8971(4) 1.000 0.071(3) . . C225 C Uani 0.3729(5) 0.3242(4) 0.7118(4) 1.000 0.033(2) . . C226 C Uani 0.3364(5) 0.3496(4) 0.7864(4) 1.000 0.043(3) . . C227 C Uani 0.2898(5) 0.4329(4) 0.7964(4) 1.000 0.043(2) . . C228 C Uani 0.2776(6) 0.4952(5) 0.7336(4) 1.000 0.048(3) . . C229 C Uani 0.3134(5) 0.4731(4) 0.6609(4) 1.000 0.042(2) . . C230 C Uani 0.3596(5) 0.3894(4) 0.6499(4) 1.000 0.035(2) . . C231 C Uani 0.2560(8) 0.4537(5) 0.8745(5) 1.000 0.061(3) . . C232 C Uani 0.2988(7) 0.5385(5) 0.5928(5) 1.000 0.061(3) . . B2 B Uani 0.4248(6) 0.2230(5) 0.7048(4) 1.000 0.035(2) . . H22 H Uiso 0.26475 0.22642 0.63549 1.000 0.0428 . . H24 H Uiso 0.42615 0.14052 0.43279 1.000 0.0497 . . H26 H Uiso 0.59872 0.16261 0.57732 1.000 0.0404 . . H210 H Uiso 0.62724 0.29959 0.61952 1.000 0.0386 . . H212 H Uiso 0.83053 0.21479 0.75347 1.000 0.0464 . . H214 H Uiso 0.50904 0.13764 0.82717 1.000 0.0387 . . H218 H Uiso 0.44906 0.04462 0.75984 1.000 0.0432 . . H220 H Uiso 0.14497 -0.01851 0.91375 1.000 0.0616 . . H222 H Uiso 0.19331 0.23056 0.79740 1.000 0.0495 . . H226 H Uiso 0.34435 0.30807 0.83038 1.000 0.0518 . . H228 H Uiso 0.24492 0.55228 0.74074 1.000 0.0576 . . H230 H Uiso 0.38279 0.37596 0.59888 1.000 0.0424 . . 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 Pd1 0.0454(4) 0.1112(6) 0.0380(4) -0.0267(3) -0.0056(3) 0.0141(3) O11A 0.063(6) 0.059(6) 0.054(5) -0.027(4) 0.008(4) -0.020(4) N11 0.033(3) 0.052(3) 0.035(3) -0.018(3) -0.003(2) -0.014(3) N12 0.032(3) 0.051(3) 0.035(3) -0.013(3) -0.008(3) -0.012(3) C129A 0.067(9) 0.061(9) 0.045(7) -0.015(7) 0.010(7) -0.031(7) C130A 0.071(8) 0.055(8) 0.049(7) -0.008(6) -0.011(6) -0.021(6) C131A 0.077(12) 0.074(11) 0.043(9) -0.012(8) -0.018(8) -0.028(10) C132A 0.076(9) 0.053(8) 0.048(8) -0.017(6) -0.007(7) -0.022(7) C133A 0.068(9) 0.080(10) 0.098(10) -0.068(8) 0.000(9) 0.002(8) C134A 0.090(13) 0.132(16) 0.142(19) -0.016(15) -0.052(14) -0.010(13) C11 0.046(4) 0.052(5) 0.036(4) -0.019(3) -0.009(3) -0.008(4) C12 0.054(5) 0.072(5) 0.045(4) -0.017(4) -0.025(4) -0.014(4) C13 0.065(6) 0.081(6) 0.091(6) -0.044(5) -0.044(5) -0.003(5) C14 0.075(6) 0.072(6) 0.112(7) -0.053(6) -0.043(6) 0.000(5) C15 0.075(6) 0.065(5) 0.099(7) -0.047(5) -0.046(5) 0.016(4) C16 0.053(5) 0.060(5) 0.069(5) -0.037(4) -0.020(4) 0.002(4) C17 0.090(7) 0.092(7) 0.061(5) 0.002(5) -0.049(5) -0.036(6) C18 0.138(12) 0.071(7) 0.151(11) -0.017(7) -0.005(9) 0.034(7) C19 0.152(12) 0.277(18) 0.053(7) 0.002(9) -0.019(7) 0.101(12) C110 0.075(6) 0.054(5) 0.102(7) -0.045(5) -0.058(5) 0.029(4) C111 0.064(7) 0.181(11) 0.153(10) -0.100(9) -0.059(7) 0.039(7) C112 0.176(12) 0.105(9) 0.198(13) 0.015(9) -0.151(12) -0.014(8) C113 0.031(4) 0.037(4) 0.035(4) -0.010(3) -0.013(3) -0.003(3) C114 0.040(4) 0.044(4) 0.043(4) -0.015(3) -0.012(3) -0.004(3) C115 0.027(3) 0.041(4) 0.035(4) -0.014(3) -0.011(3) -0.002(3) C116 0.036(4) 0.041(4) 0.041(4) -0.009(3) -0.009(3) -0.004(3) C117 0.023(4) 0.061(5) 0.038(4) -0.011(4) 0.001(3) -0.013(3) C118 0.037(4) 0.049(4) 0.040(4) -0.004(3) -0.008(3) -0.010(3) C119 0.038(4) 0.056(5) 0.050(4) -0.002(4) -0.012(4) -0.012(4) C120 0.042(5) 0.058(5) 0.063(5) -0.005(4) -0.012(4) -0.014(4) C121 0.049(5) 0.058(5) 0.059(5) 0.005(4) -0.012(4) -0.010(4) C122 0.038(4) 0.056(5) 0.052(4) -0.004(4) -0.014(4) -0.004(4) C123 0.048(5) 0.054(5) 0.056(5) -0.008(4) -0.022(4) -0.020(4) C124 0.072(6) 0.086(6) 0.080(6) 0.000(5) -0.020(5) 0.026(5) C125 0.088(7) 0.085(6) 0.076(6) 0.002(5) -0.046(5) -0.035(5) C126 0.057(5) 0.071(5) 0.074(6) 0.000(4) -0.037(5) -0.006(4) C127 0.054(6) 0.114(8) 0.106(7) -0.004(6) -0.042(6) -0.003(5) C128 0.061(7) 0.38(2) 0.068(7) -0.073(10) -0.023(6) -0.016(9) O11B 0.067(8) 0.051(8) 0.052(8) -0.032(7) -0.004(7) 0.002(6) C129B 0.081(15) 0.093(15) 0.090(14) -0.070(12) 0.037(12) -0.019(13) C130B 0.058(13) 0.094(14) 0.097(13) -0.048(11) 0.030(10) -0.026(10) C131B 0.10(2) 0.21(3) 0.14(3) -0.04(2) 0.05(2) -0.098(18) C132B 0.081(13) 0.077(13) 0.076(13) -0.038(11) 0.020(11) -0.004(10) C133B 0.091(13) 0.065(11) 0.045(11) -0.026(10) -0.029(10) 0.005(10) C134B 0.13(3) 0.093(19) 0.050(17) -0.022(14) -0.047(16) 0.022(17) F21 0.062(3) 0.158(5) 0.111(4) 0.061(4) -0.056(3) -0.067(4) F22 0.075(3) 0.151(5) 0.120(4) -0.071(4) -0.072(3) 0.048(3) F23 0.059(3) 0.114(4) 0.057(3) -0.013(2) -0.040(2) -0.015(2) F24 0.071(3) 0.164(5) 0.061(3) -0.058(3) -0.023(3) 0.018(3) F25 0.048(3) 0.083(3) 0.091(3) -0.043(3) 0.012(2) -0.017(2) F26 0.079(3) 0.055(3) 0.096(4) -0.021(3) -0.016(3) 0.021(2) F27A 0.084(13) 0.087(10) 0.073(8) -0.047(9) 0.036(9) -0.067(9) F28A 0.040(6) 0.107(11) 0.045(7) 0.034(8) -0.008(5) -0.026(6) F29A 0.032(5) 0.088(7) 0.054(7) 0.010(6) 0.010(4) 0.007(4) F210 0.065(3) 0.091(3) 0.064(3) 0.006(2) -0.035(2) 0.021(3) F211 0.131(4) 0.084(3) 0.050(3) -0.008(2) -0.049(3) -0.017(3) F212 0.065(3) 0.099(3) 0.062(3) 0.038(3) -0.037(2) -0.032(3) F213 0.181(6) 0.056(3) 0.065(3) -0.009(3) -0.037(4) 0.023(3) F214 0.121(5) 0.075(3) 0.183(6) 0.014(3) -0.113(5) -0.018(3) F215 0.101(4) 0.067(3) 0.093(4) 0.024(3) -0.017(3) -0.032(3) F216 0.041(3) 0.161(5) 0.078(3) 0.055(4) -0.006(2) -0.023(3) F217 0.046(3) 0.372(11) 0.170(6) -0.214(8) -0.006(4) 0.005(5) F218 0.039(3) 0.080(3) 0.084(3) 0.001(3) -0.008(2) -0.005(2) F219 0.075(4) 0.516(16) 0.137(6) -0.232(9) 0.022(4) -0.095(7) F220 0.299(10) 0.108(5) 0.058(4) -0.035(4) 0.016(5) -0.026(6) F221 0.171(6) 0.168(6) 0.076(4) -0.071(4) -0.033(4) 0.088(5) F222 0.277(9) 0.070(4) 0.082(4) -0.026(3) -0.069(5) 0.096(5) F223 0.067(3) 0.156(5) 0.099(4) 0.035(4) -0.048(3) -0.009(3) F224 0.073(3) 0.075(3) 0.059(3) 0.012(2) -0.015(3) 0.013(2) C21 0.028(3) 0.032(3) 0.027(3) 0.003(3) -0.008(3) -0.004(3) C22 0.030(4) 0.041(4) 0.037(4) -0.006(3) -0.011(3) -0.006(3) C23 0.040(4) 0.041(4) 0.043(4) -0.001(3) -0.025(3) -0.008(3) C24 0.047(4) 0.046(4) 0.036(4) -0.006(3) -0.017(3) -0.010(3) C25 0.035(4) 0.035(4) 0.036(4) -0.004(3) -0.012(3) -0.001(3) C26 0.036(4) 0.035(4) 0.032(3) -0.001(3) -0.016(3) -0.004(3) C27 0.036(4) 0.077(6) 0.055(5) -0.016(4) -0.024(4) 0.000(4) C28 0.049(5) 0.068(5) 0.045(4) -0.020(4) -0.017(4) -0.010(4) C29 0.024(3) 0.037(4) 0.029(3) -0.008(3) -0.007(3) 0.004(3) C210 0.030(4) 0.035(4) 0.035(3) -0.004(3) -0.015(3) -0.002(3) C211 0.028(4) 0.039(4) 0.033(4) -0.005(3) -0.004(3) -0.008(3) C212 0.031(4) 0.047(4) 0.041(4) -0.011(3) -0.014(3) -0.002(3) C213 0.033(4) 0.037(4) 0.031(3) -0.005(3) -0.010(3) 0.000(3) C214 0.025(3) 0.037(4) 0.032(3) -0.001(3) -0.007(3) -0.009(3) C215 0.032(4) 0.066(6) 0.047(5) 0.000(4) -0.016(4) -0.013(4) C216 0.039(4) 0.056(5) 0.046(4) 0.005(4) -0.023(4) -0.007(4) C217 0.028(4) 0.049(4) 0.031(3) -0.010(3) -0.010(3) -0.009(3) C218 0.027(3) 0.051(4) 0.035(4) -0.006(3) -0.015(3) -0.010(3) C219 0.045(4) 0.048(4) 0.037(4) 0.001(3) -0.020(4) -0.022(4) C220 0.041(5) 0.087(6) 0.030(4) -0.009(4) -0.008(3) -0.028(4) C221 0.026(4) 0.085(6) 0.034(4) -0.018(4) -0.008(3) -0.007(4) C222 0.036(4) 0.054(4) 0.038(4) -0.012(3) -0.012(3) -0.009(3) C223 0.058(5) 0.053(5) 0.064(5) 0.012(4) -0.031(5) -0.031(4) C224 0.048(5) 0.134(8) 0.029(4) -0.014(5) -0.002(4) -0.034(5) C225 0.018(3) 0.041(4) 0.040(4) -0.008(3) -0.010(3) 0.001(3) C226 0.033(4) 0.059(5) 0.037(4) -0.006(3) -0.013(3) 0.000(3) C227 0.035(4) 0.050(4) 0.051(4) -0.028(4) -0.016(3) 0.005(3) C228 0.048(5) 0.049(4) 0.053(5) -0.015(4) -0.026(4) 0.015(3) C229 0.031(4) 0.044(4) 0.048(4) -0.005(3) -0.013(3) 0.007(3) C230 0.027(3) 0.044(4) 0.040(4) -0.013(3) -0.015(3) 0.002(3) C231 0.068(6) 0.054(5) 0.057(5) -0.016(4) -0.011(5) -0.006(5) C232 0.062(6) 0.055(5) 0.066(6) -0.009(4) -0.032(5) 0.025(4) B2 0.024(4) 0.045(4) 0.037(4) -0.012(4) -0.010(3) -0.001(3) F29B 0.045(10) 0.131(19) 0.054(10) -0.005(12) -0.013(8) -0.029(9) F27B 0.055(9) 0.082(12) 0.089(15) 0.030(10) -0.006(9) -0.027(7) F28B 0.095(19) 0.13(2) 0.058(13) -0.055(15) 0.034(14) -0.058(17) #=============================================================================== # 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 Pd1 O11A 2.008(9) . . yes Pd1 N11 2.071(5) . . yes Pd1 N12 2.113(5) . . yes Pd1 C129A 2.189(13) . . yes Pd1 O11B 1.939(13) . . yes Pd1 C129B 2.28(3) . . yes F21 C27 1.299(10) . . yes F22 C27 1.349(10) . . yes F23 C27 1.323(8) . . yes F24 C28 1.321(9) . . yes F25 C28 1.328(9) . . yes F26 C28 1.324(9) . . yes F27A C215 1.273(18) . . yes F27B C215 1.397(19) . . yes F28A C215 1.328(13) . . yes F28B C215 1.22(2) . . yes F29A C215 1.392(14) . . yes F29B C215 1.33(2) . . yes F210 C216 1.344(9) . . yes F211 C216 1.320(9) . . yes F212 C216 1.329(9) . . yes F213 C223 1.277(10) . . yes F214 C223 1.335(11) . . yes F215 C223 1.325(10) . . yes F216 C224 1.352(11) . . yes F217 C224 1.251(13) . . yes F218 C224 1.339(10) . . yes F219 C231 1.207(13) . . yes F220 C231 1.317(11) . . yes F221 C231 1.302(12) . . yes F222 C232 1.290(9) . . yes F223 C232 1.371(11) . . yes F224 C232 1.312(10) . . yes O11A C133A 1.39(2) . . yes O11A C132A 1.45(2) . . yes O11B C133B 1.38(2) . . yes O11B C132B 1.46(3) . . yes N11 C113 1.279(8) . . yes N11 C11 1.452(8) . . yes N12 C115 1.284(8) . . yes N12 C117 1.444(8) . . yes C129A C130A 1.529(13) . . no C130A C132A 1.53(2) . . no C130A C131A 1.55(2) . . no C133A C134A 1.42(3) . . no C129B C130B 1.52(3) . . no C130B C131B 1.54(4) . . no C130B C132B 1.55(4) . . no C11 C16 1.384(10) . . no C11 C12 1.396(11) . . no C133B C134B 1.43(4) . . no C12 C17 1.528(12) . . no C12 C13 1.378(12) . . no C13 C14 1.368(13) . . no C14 C15 1.340(13) . . no C15 C16 1.415(12) . . no C16 C110 1.525(12) . . no C17 C19 1.516(14) . . no C17 C18 1.483(17) . . no C129A H1291 0.9908 . . no C129A H1291' 0.9898 . . no C130A H1301 1.0006 . . no C131A H1311 0.9796 . . no C131A H1311" 0.9805 . . no C131A H1311' 0.9799 . . no C132A H1321 0.9907 . . no C132A H1321' 0.9895 . . no C133A H1331 0.9901 . . no C133A H1331' 0.9904 . . no C134A H1341" 0.9806 . . no C134A H1341' 0.9796 . . no C134A H1341 0.9794 . . no C129B H1292 0.9876 . . no C129B H1292' 0.9925 . . no C130B H1302 1.0008 . . no C131B H1312' 0.9801 . . no C131B H1312" 0.9830 . . no C131B H1312 0.9825 . . no C110 C111 1.490(15) . . no C110 C112 1.559(15) . . no C132B H1322' 0.9953 . . no C132B H1322 0.9881 . . no C133B H1332' 0.9923 . . no C133B H1332 0.9885 . . no C134B H1342 0.9786 . . no C134B H1342' 0.9736 . . no C134B H1342" 0.9843 . . no C113 C114 1.493(8) . . no C13 H13 0.9492 . . no C113 C115 1.507(9) . . no C14 H14 0.9500 . . no C15 H15 0.9502 . . no C115 C116 1.488(9) . . no C17 H17 1.0007 . . no C117 C122 1.390(10) . . no C117 C118 1.411(10) . . no C18 H18 0.9805 . . no C118 C119 1.398(10) . . no C18 H18' 0.9796 . . no C118 C123 1.513(10) . . no C18 H18" 0.9795 . . no C19 H19 0.9799 . . no C19 H19' 0.9792 . . no C119 C120 1.365(11) . . no C19 H19" 0.9804 . . no C120 C121 1.391(11) . . no C121 C122 1.390(11) . . no C122 C126 1.506(12) . . no C123 C124 1.525(12) . . no C123 C125 1.544(11) . . no C126 C127 1.489(13) . . no C126 C128 1.515(13) . . no C110 H110 1.0000 . . no C111 H111" 0.9797 . . no C111 H111' 0.9795 . . no C111 H111 0.9809 . . no C112 H112' 0.9804 . . no C112 H112" 0.9803 . . no C112 H112 0.9796 . . no C114 H114' 0.9802 . . no C114 H114" 0.9794 . . no C114 H114 0.9803 . . no C116 H116 0.9798 . . no C116 H116' 0.9792 . . no C116 H116" 0.9804 . . no C119 H119 0.9497 . . no C120 H120 0.9491 . . no C21 C26 1.391(8) . . no C21 C22 1.399(9) . . no C21 B2 1.634(9) . . yes C121 H121 0.9506 . . no C22 C23 1.384(9) . . no C23 C24 1.373(10) . . no C23 C27 1.503(10) . . no C123 H123 0.9998 . . no C24 C25 1.377(10) . . no C124 H124" 0.9801 . . no C124 H124 0.9805 . . no C124 H124' 0.9795 . . no C25 C28 1.492(10) . . no C125 H125 0.9800 . . no C25 C26 1.400(8) . . no C125 H125' 0.9793 . . no C125 H125" 0.9805 . . no C126 H126 1.0007 . . no C127 H127' 0.9798 . . no C127 H127" 0.9807 . . no C127 H127 0.9792 . . no C128 H128 0.9803 . . no C128 H128' 0.9800 . . no C128 H128" 0.9804 . . no C29 C210 1.400(8) . . no C29 B2 1.635(10) . . yes C29 C214 1.409(8) . . no C22 H22 0.9501 . . no C24 H24 0.9499 . . no C26 H26 0.9491 . . no C210 C211 1.382(9) . . no C211 C215 1.496(10) . . no C211 C212 1.387(9) . . no C212 C213 1.385(9) . . no C213 C216 1.482(9) . . no C213 C214 1.389(9) . . no C217 B2 1.642(9) . . yes C217 C218 1.411(9) . . no C217 C222 1.400(9) . . no C218 C219 1.360(9) . . no C219 C220 1.385(11) . . no C219 C223 1.480(10) . . no C220 C221 1.359(13) . . no C221 C224 1.537(12) . . no C221 C222 1.394(10) . . no C225 C230 1.399(9) . . no C225 C226 1.425(10) . . no C225 B2 1.645(10) . . yes C226 C227 1.380(9) . . no C227 C228 1.383(10) . . no C227 C231 1.457(11) . . no C228 C229 1.371(10) . . no C229 C232 1.489(11) . . no C229 C230 1.388(9) . . no C210 H210 0.9501 . . no C212 H212 0.9498 . . no C214 H214 0.9499 . . no C218 H218 0.9499 . . no C220 H220 0.9503 . . no C222 H222 0.9498 . . no C226 H226 0.9502 . . no C228 H228 0.9493 . . no C230 H230 0.9498 . . 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 O11A Pd1 N11 168.8(3) . . . yes O11A Pd1 N12 113.8(3) . . . yes O11A Pd1 C129A 79.8(4) . . . yes N11 Pd1 N12 77.11(19) . . . yes N11 Pd1 C129A 89.4(3) . . . yes O11B Pd1 N11 119.9(4) . . . yes N11 Pd1 C129B 161.9(6) . . . yes N12 Pd1 C129A 166.4(3) . . . yes O11B Pd1 N12 163.0(4) . . . yes N12 Pd1 C129B 84.9(6) . . . yes O11B Pd1 C129B 78.2(7) . . . yes Pd1 O11A C132A 119.0(8) . . . yes Pd1 O11A C133A 125.8(9) . . . yes C132A O11A C133A 114.3(11) . . . yes C132B O11B C133B 111.8(18) . . . yes Pd1 O11B C132B 121.6(14) . . . yes Pd1 O11B C133B 126.2(13) . . . yes Pd1 N11 C11 123.2(4) . . . yes Pd1 N11 C113 116.5(4) . . . yes C11 N11 C113 120.2(5) . . . yes Pd1 N12 C117 123.5(4) . . . yes Pd1 N12 C115 115.4(4) . . . yes C115 N12 C117 121.0(5) . . . yes Pd1 C129A C130A 101.5(8) . . . yes C129A C130A C131A 111.5(10) . . . no C131A C130A C132A 110.8(12) . . . no C129A C130A C132A 109.3(11) . . . no O11A C132A C130A 106.0(11) . . . yes O11A C133A C134A 116.6(16) . . . yes Pd1 C129B C130B 98.0(14) . . . yes C129B C130B C132B 107(2) . . . no C131B C130B C132B 113(2) . . . no C129B C130B C131B 109(2) . . . no O11B C132B C130B 105(2) . . . yes N11 C11 C12 117.9(6) . . . yes N11 C11 C16 119.6(7) . . . yes C12 C11 C16 122.5(7) . . . no O11B C133B C134B 120(2) . . . yes C13 C12 C17 120.6(8) . . . no C11 C12 C17 121.9(7) . . . no C11 C12 C13 117.5(7) . . . no C12 C13 C14 120.8(8) . . . no C13 C14 C15 121.8(9) . . . no C14 C15 C16 120.3(8) . . . no C11 C16 C110 122.7(7) . . . no C11 C16 C15 117.1(7) . . . no C15 C16 C110 120.2(7) . . . no C12 C17 C18 111.6(8) . . . no C12 C17 C19 110.2(9) . . . no C18 C17 C19 105.8(10) . . . no H1291 C129A H1291' 109.27 . . . no Pd1 C129A H1291' 111.49 . . . no C130A C129A H1291 111.45 . . . no Pd1 C129A H1291 111.44 . . . no C130A C129A H1291' 111.55 . . . no C129A C130A H1301 108.40 . . . no C131A C130A H1301 108.39 . . . no C132A C130A H1301 108.41 . . . no H1311 C131A H1311' 109.52 . . . no H1311' C131A H1311" 109.43 . . . no C130A C131A H1311' 109.49 . . . no H1311 C131A H1311" 109.47 . . . no C130A C131A H1311 109.47 . . . no C130A C131A H1311" 109.45 . . . no O11A C132A H1321 110.54 . . . no O11A C132A H1321' 110.58 . . . no C130A C132A H1321 110.48 . . . no C130A C132A H1321' 110.59 . . . no H1321 C132A H1321' 108.69 . . . no O11A C133A H1331' 108.15 . . . no C134A C133A H1331 108.12 . . . no O11A C133A H1331 108.18 . . . no H1331 C133A H1331' 107.30 . . . no C134A C133A H1331' 108.14 . . . no H1341 C134A H1341" 109.49 . . . no H1341 C134A H1341' 109.55 . . . no C133A C134A H1341 109.46 . . . no H1341' C134A H1341" 109.45 . . . no C133A C134A H1341" 109.39 . . . no C133A C134A H1341' 109.48 . . . no C130B C129B H1292' 111.81 . . . no C130B C129B H1292 112.08 . . . no Pd1 C129B H1292' 112.28 . . . no H1292 C129B H1292' 109.79 . . . no Pd1 C129B H1292 112.53 . . . no C132B C130B H1302 109.39 . . . no C131B C130B H1302 109.31 . . . no C129B C130B H1302 109.36 . . . no H1312 C131B H1312' 109.24 . . . no H1312 C131B H1312" 109.01 . . . no C130B C131B H1312" 109.74 . . . no C130B C131B H1312 109.71 . . . no H1312' C131B H1312" 109.22 . . . no C130B C131B H1312' 109.90 . . . no C111 C110 C112 109.1(9) . . . no C16 C110 C112 112.4(8) . . . no C16 C110 C111 113.0(8) . . . no H1322 C132B H1322' 108.61 . . . no O11B C132B H1322' 110.48 . . . no O11B C132B H1322 110.96 . . . no C130B C132B H1322 111.21 . . . no C130B C132B H1322' 110.83 . . . no O11B C133B H1332' 107.25 . . . no H1332 C133B H1332' 106.93 . . . no C134B C133B H1332 107.50 . . . no O11B C133B H1332 107.49 . . . no C134B C133B H1332' 107.44 . . . no H1342 C134B H1342' 110.12 . . . no H1342 C134B H1342" 109.23 . . . no C133B C134B H1342" 109.01 . . . no C133B C134B H1342' 109.61 . . . no H1342' C134B H1342" 109.64 . . . no C133B C134B H1342 109.21 . . . no C114 C113 C115 118.6(5) . . . no N11 C113 C115 115.9(5) . . . yes C14 C13 H13 119.64 . . . no C12 C13 H13 119.57 . . . no N11 C113 C114 125.5(6) . . . yes C13 C14 H14 119.02 . . . no C15 C14 H14 119.17 . . . no C16 C15 H15 119.84 . . . no C14 C15 H15 119.86 . . . no N12 C115 C116 125.1(6) . . . yes C113 C115 C116 119.8(5) . . . no N12 C115 C113 115.0(5) . . . yes C19 C17 H17 109.75 . . . no C18 C17 H17 109.69 . . . no C118 C117 C122 122.8(6) . . . no N12 C117 C118 118.5(6) . . . yes C12 C17 H17 109.70 . . . no N12 C117 C122 118.3(6) . . . yes C117 C118 C123 123.5(6) . . . no C119 C118 C123 119.8(6) . . . no H18 C18 H18' 109.45 . . . no C117 C118 C119 116.8(6) . . . no H18' C18 H18" 109.54 . . . no C17 C18 H18" 109.51 . . . no C17 C18 H18 109.39 . . . no H18 C18 H18" 109.45 . . . no C17 C18 H18' 109.49 . . . no C17 C19 H19' 109.49 . . . no C17 C19 H19" 109.43 . . . no C17 C19 H19 109.42 . . . no C118 C119 C120 121.7(7) . . . no H19 C19 H19" 109.45 . . . no H19 C19 H19' 109.54 . . . no H19' C19 H19" 109.50 . . . no C119 C120 C121 120.0(7) . . . no C120 C121 C122 121.2(7) . . . no C117 C122 C121 117.5(7) . . . no C117 C122 C126 121.7(7) . . . no C121 C122 C126 120.8(7) . . . no C124 C123 C125 109.1(7) . . . no C118 C123 C124 111.3(6) . . . no C118 C123 C125 111.9(6) . . . no C122 C126 C128 112.6(8) . . . no C127 C126 C128 110.1(9) . . . no C122 C126 C127 111.6(7) . . . no C111 C110 H110 107.34 . . . no C112 C110 H110 107.32 . . . no C16 C110 H110 107.35 . . . no C110 C111 H111 109.41 . . . no H111' C111 H111" 109.54 . . . no C110 C111 H111' 109.52 . . . no C110 C111 H111" 109.48 . . . no H111" C111 H111 109.43 . . . no H111' C111 H111 109.44 . . . no H112" C112 H112 109.49 . . . no H112' C112 H112 109.46 . . . no C110 C112 H112' 109.47 . . . no C110 C112 H112" 109.48 . . . no C110 C112 H112 109.50 . . . no H112' C112 H112" 109.43 . . . no H114" C114 H114 109.48 . . . no C113 C114 H114 109.48 . . . no C113 C114 H114' 109.46 . . . no C113 C114 H114" 109.49 . . . no H114' C114 H114" 109.49 . . . no H114' C114 H114 109.42 . . . no C115 C116 H116' 109.48 . . . no C115 C116 H116 109.41 . . . no H116' C116 H116" 109.50 . . . no C115 C116 H116" 109.43 . . . no H116" C116 H116 109.45 . . . no H116' C116 H116 109.56 . . . no C118 C119 H119 119.17 . . . no C120 C119 H119 119.15 . . . no C119 C120 H120 120.01 . . . no C121 C120 H120 119.96 . . . no C120 C121 H121 119.46 . . . no C22 C21 C26 114.3(5) . . . no C122 C121 H121 119.37 . . . no C26 C21 B2 126.8(6) . . . yes C22 C21 B2 118.7(5) . . . yes C21 C22 C23 122.7(6) . . . no C24 C23 C27 119.2(6) . . . no C22 C23 C27 119.2(6) . . . no C125 C123 H123 108.16 . . . no C124 C123 H123 108.19 . . . no C118 C123 H123 108.09 . . . no C22 C23 C24 121.6(6) . . . no H124' C124 H124" 109.50 . . . no H124' C124 H124 109.47 . . . no C123 C124 H124 109.46 . . . no C123 C124 H124" 109.49 . . . no C123 C124 H124' 109.49 . . . no C23 C24 C25 117.8(6) . . . no H124" C124 H124 109.43 . . . no C123 C125 H125' 109.48 . . . no C123 C125 H125" 109.45 . . . no C123 C125 H125 109.46 . . . no H125' C125 H125" 109.48 . . . no H125' C125 H125 109.53 . . . no H125" C125 H125 109.43 . . . no C24 C25 C26 120.2(6) . . . no C24 C25 C28 119.8(6) . . . no C26 C25 C28 120.0(6) . . . no C21 C26 C25 123.4(6) . . . no C128 C126 H126 107.37 . . . no C122 C126 H126 107.57 . . . no C127 C126 H126 107.45 . . . no F21 C27 F22 105.9(6) . . . yes F21 C27 F23 107.5(6) . . . yes F21 C27 C23 114.4(6) . . . yes F22 C27 F23 102.6(6) . . . yes C126 C127 H127' 109.52 . . . no C126 C127 H127" 109.40 . . . no C126 C127 H127 109.47 . . . no H127' C127 H127" 109.42 . . . no H127' C127 H127 109.55 . . . no H127" C127 H127 109.48 . . . no F23 C27 C23 114.4(6) . . . yes F22 C27 C23 111.0(6) . . . yes C126 C128 H128" 109.50 . . . no C126 C128 H128 109.47 . . . no H128' C128 H128 109.43 . . . no H128" C128 H128 109.41 . . . no H128' C128 H128" 109.44 . . . no C126 C128 H128' 109.57 . . . no F24 C28 F25 107.3(6) . . . yes F24 C28 F26 105.7(6) . . . yes F24 C28 C25 113.7(6) . . . yes F25 C28 F26 104.6(6) . . . yes F25 C28 C25 112.4(6) . . . yes F26 C28 C25 112.6(6) . . . yes C210 C29 C214 115.1(6) . . . no C210 C29 B2 121.0(5) . . . yes C214 C29 B2 123.8(5) . . . yes C21 C22 H22 118.58 . . . no C23 C22 H22 118.69 . . . no C23 C24 H24 121.15 . . . no C25 C24 H24 121.08 . . . no C25 C26 H26 118.24 . . . no C21 C26 H26 118.33 . . . no C29 C210 C211 122.5(5) . . . no C210 C211 C215 120.5(5) . . . no C210 C211 C212 121.0(6) . . . no C212 C211 C215 118.5(6) . . . no C211 C212 C213 118.4(6) . . . no C212 C213 C214 120.2(5) . . . no C214 C213 C216 120.6(6) . . . no C212 C213 C216 119.2(6) . . . no C29 C214 C213 122.8(5) . . . no F27A C215 F29A 106.0(11) . . . yes F27A C215 F28A 111.7(11) . . . yes F29B C215 C211 115.1(10) . . . yes F27A C215 C211 113.9(9) . . . yes F28A C215 F29A 100.4(9) . . . yes F28A C215 C211 114.1(8) . . . yes F29A C215 C211 109.5(7) . . . yes F27B C215 C211 110.5(10) . . . yes F28B C215 C211 117.3(14) . . . yes F28B C215 F29B 105.7(16) . . . yes F27B C215 F28B 108.1(16) . . . yes F27B C215 F29B 98.5(15) . . . yes F211 C216 F212 106.3(6) . . . yes F211 C216 C213 112.9(6) . . . yes F212 C216 C213 114.4(6) . . . yes F210 C216 C213 112.3(5) . . . yes F210 C216 F211 105.2(6) . . . yes F210 C216 F212 105.0(6) . . . yes C218 C217 C222 114.4(5) . . . no C218 C217 B2 121.2(5) . . . yes C222 C217 B2 124.2(6) . . . yes C217 C218 C219 123.9(6) . . . no C220 C219 C223 121.4(7) . . . no C218 C219 C220 119.4(7) . . . no C218 C219 C223 119.2(7) . . . no C219 C220 C221 119.5(7) . . . no C220 C221 C224 123.3(7) . . . no C222 C221 C224 115.9(8) . . . no C220 C221 C222 120.8(7) . . . no C217 C222 C221 121.8(6) . . . no F213 C223 C219 114.1(7) . . . yes F214 C223 F215 102.8(7) . . . yes F213 C223 F214 106.7(7) . . . yes F213 C223 F215 107.3(7) . . . yes F214 C223 C219 110.9(7) . . . yes F215 C223 C219 114.2(7) . . . yes F217 C224 C221 113.5(8) . . . yes F216 C224 F217 109.9(7) . . . yes F216 C224 F218 103.7(7) . . . yes F216 C224 C221 109.2(8) . . . yes F217 C224 F218 108.1(9) . . . yes F218 C224 C221 111.9(6) . . . yes C226 C225 C230 115.6(6) . . . no C226 C225 B2 118.9(6) . . . yes C230 C225 B2 125.5(6) . . . yes C225 C226 C227 121.7(6) . . . no C228 C227 C231 121.1(6) . . . no C226 C227 C228 120.8(6) . . . no C226 C227 C231 118.1(6) . . . no C227 C228 C229 118.9(7) . . . no C230 C229 C232 119.1(6) . . . no C228 C229 C230 121.1(6) . . . no C228 C229 C232 119.8(6) . . . no C225 C230 C229 121.9(6) . . . no F219 C231 C227 118.7(9) . . . yes F219 C231 F220 104.5(9) . . . yes F219 C231 F221 107.5(8) . . . yes F220 C231 C227 114.2(7) . . . yes F221 C231 C227 114.3(8) . . . yes F220 C231 F221 94.6(8) . . . yes F223 C232 F224 102.5(7) . . . yes F223 C232 C229 109.9(7) . . . yes F222 C232 F223 105.6(8) . . . yes F222 C232 F224 108.0(7) . . . yes F222 C232 C229 114.9(7) . . . yes F224 C232 C229 114.9(7) . . . yes C29 C210 H210 118.78 . . . no C211 C210 H210 118.69 . . . no C211 C212 H212 120.83 . . . no C213 C212 H212 120.82 . . . no C213 C214 H214 118.68 . . . no C29 C214 H214 118.50 . . . no C217 C218 H218 117.99 . . . no C219 C218 H218 118.08 . . . no C219 C220 H220 120.22 . . . no C221 C220 H220 120.26 . . . no C221 C222 H222 119.09 . . . no C217 C222 H222 119.08 . . . no C225 C226 H226 119.10 . . . no C227 C226 H226 119.19 . . . no C227 C228 H228 120.56 . . . no C229 C228 H228 120.56 . . . no C229 C230 H230 119.06 . . . no C225 C230 H230 119.01 . . . no C21 B2 C217 104.2(5) . . . yes C21 B2 C225 111.1(5) . . . yes C29 B2 C225 105.3(5) . . . yes C217 B2 C225 110.5(5) . . . yes C29 B2 C217 112.0(5) . . . yes C21 B2 C29 113.9(5) . . . yes 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 N12 Pd1 O11A C132A -173.3(9) . . . . no N12 Pd1 O11A C133A 18.0(12) . . . . no C129A Pd1 O11A C132A 7.1(10) . . . . no C129A Pd1 O11A C133A -161.6(12) . . . . no N12 Pd1 N11 C11 173.7(5) . . . . no N12 Pd1 N11 C113 -2.5(5) . . . . no C129A Pd1 N11 C11 -7.3(6) . . . . no C129A Pd1 N11 C113 176.5(6) . . . . no O11A Pd1 N12 C115 179.3(5) . . . . no O11A Pd1 N12 C117 2.0(6) . . . . no N11 Pd1 N12 C115 2.1(5) . . . . no N11 Pd1 N12 C117 -175.3(5) . . . . no O11A Pd1 C129A C130A -31.3(8) . . . . no N11 Pd1 C129A C130A 146.0(8) . . . . no Pd1 O11A C133A C134A 111.0(16) . . . . no C132A O11A C133A C134A -58(2) . . . . no C133A O11A C132A C130A -170.4(12) . . . . no Pd1 O11A C132A C130A 19.7(15) . . . . no C113 N11 C11 C16 -86.4(8) . . . . no Pd1 N11 C11 C12 -81.2(7) . . . . no Pd1 N11 C11 C16 97.6(7) . . . . no C113 N11 C11 C12 94.9(8) . . . . no C11 N11 C113 C115 -173.8(6) . . . . no Pd1 N11 C113 C114 -179.4(5) . . . . no Pd1 N11 C113 C115 2.5(7) . . . . no C11 N11 C113 C114 4.3(10) . . . . no C115 N12 C117 C118 88.0(8) . . . . no Pd1 N12 C117 C122 78.5(7) . . . . no C115 N12 C117 C122 -98.7(8) . . . . no Pd1 N12 C115 C113 -1.4(7) . . . . no C117 N12 C115 C113 176.0(5) . . . . no Pd1 N12 C115 C116 -178.2(5) . . . . no C117 N12 C115 C116 -0.8(10) . . . . no Pd1 N12 C117 C118 -94.8(7) . . . . no Pd1 C129A C130A C132A 51.7(12) . . . . no Pd1 C129A C130A C131A 174.5(10) . . . . no C131A C130A C132A O11A -171.5(11) . . . . no C129A C130A C132A O11A -48.3(15) . . . . no N11 C11 C12 C13 179.0(7) . . . . no N11 C11 C12 C17 -1.8(10) . . . . no C12 C11 C16 C110 -178.4(7) . . . . no N11 C11 C16 C110 2.9(11) . . . . no C16 C11 C12 C13 0.3(11) . . . . no C12 C11 C16 C15 1.2(11) . . . . no N11 C11 C16 C15 -177.6(6) . . . . no C16 C11 C12 C17 179.4(7) . . . . no C17 C12 C13 C14 179.5(8) . . . . no C11 C12 C13 C14 -1.3(12) . . . . no C13 C12 C17 C18 59.1(11) . . . . no C11 C12 C17 C18 -120.1(9) . . . . no C11 C12 C17 C19 122.7(9) . . . . no C13 C12 C17 C19 -58.2(12) . . . . no C12 C13 C14 C15 0.9(15) . . . . no C13 C14 C15 C16 0.7(14) . . . . no C14 C15 C16 C11 -1.7(12) . . . . no C14 C15 C16 C110 177.9(8) . . . . no C11 C16 C110 C111 -83.4(10) . . . . no C11 C16 C110 C112 152.5(8) . . . . no C15 C16 C110 C112 -27.0(11) . . . . no C15 C16 C110 C111 97.1(10) . . . . no C16 C110 C111 H111' -176.39 . . . . no C16 C110 C111 H111" 63.48 . . . . no C16 C110 C111 H111 -56.44 . . . . no C112 C110 C111 H111' -50.58 . . . . no C112 C110 C111 H111" -170.71 . . . . no C112 C110 C111 H111 69.37 . . . . no H110 C110 C111 H111' 65.42 . . . . no H110 C110 C111 H111" -54.70 . . . . no H110 C110 C111 H111 -174.62 . . . . no C16 C110 C112 H112' -54.57 . . . . no C16 C110 C112 H112" -174.52 . . . . no C16 C110 C112 H112 65.44 . . . . no C111 C110 C112 H112' 179.23 . . . . no C111 C110 C112 H112" 59.28 . . . . no C111 C110 C112 H112 -60.76 . . . . no H110 C110 C112 H112' 63.21 . . . . no H110 C110 C112 H112" -56.74 . . . . no H110 C110 C112 H112 -176.78 . . . . no N11 C113 C114 H114' -115.14 . . . . no N11 C113 C114 H114" 124.82 . . . . no N11 C113 C114 H114 4.79 . . . . no C115 C113 C114 H114' 62.95 . . . . no C115 C113 C114 H114" -57.09 . . . . no C115 C113 C114 H114 -177.12 . . . . no N12 C115 C116 H116' -121.65 . . . . no N12 C115 C116 H116" 118.33 . . . . no N12 C115 C116 H116 -1.58 . . . . no C113 C115 C116 H116' 61.73 . . . . no C113 C115 C116 H116" -58.29 . . . . no C113 C115 C116 H116 -178.20 . . . . no C117 C118 C119 H119 179.80 . . . . no C123 C118 C119 H119 0.61 . . . . no C117 C118 C123 H123 -7.38 . . . . no C119 C118 C123 H123 171.76 . . . . no C118 C119 C120 H120 -177.60 . . . . no H119 C119 C120 C121 -177.75 . . . . no H119 C119 C120 H120 2.26 . . . . no C119 C120 C121 H121 176.90 . . . . no H120 C120 C121 C122 176.83 . . . . no H120 C120 C121 H121 -3.11 . . . . no H121 C121 C122 C117 -178.26 . . . . no H121 C121 C122 C126 -0.87 . . . . no C26 C21 B2 C217 -115.7(7) . . . . no C26 C21 B2 C225 125.3(7) . . . . no C22 C21 C26 C25 0.8(9) . . . . no B2 C21 C26 C25 176.5(6) . . . . no C22 C21 B2 C29 -177.8(5) . . . . no C22 C21 B2 C217 59.9(7) . . . . no C22 C21 B2 C225 -59.1(8) . . . . no C26 C21 C22 C23 -0.8(9) . . . . no B2 C21 C22 C23 -177.0(6) . . . . no C26 C21 B2 C29 6.6(9) . . . . no C21 C22 C23 C24 0.1(10) . . . . no C21 C22 C23 C27 179.5(6) . . . . no C117 C122 C126 H126 -8.95 . . . . no C121 C122 C126 H126 173.77 . . . . no C118 C123 C124 H124 -73.62 . . . . no C125 C123 C124 H124' 42.41 . . . . no C125 C123 C124 H124" -77.65 . . . . no C118 C123 C124 H124' 166.38 . . . . no C118 C123 C124 H124" 46.32 . . . . no H123 C123 C125 H125 177.51 . . . . no C27 C23 C24 C25 -178.8(6) . . . . no C22 C23 C27 F21 -77.4(8) . . . . no C22 C23 C27 F22 42.5(8) . . . . no C22 C23 C27 F23 158.0(6) . . . . no C24 C23 C27 F21 102.1(8) . . . . no C24 C23 C27 F22 -138.1(6) . . . . no C24 C23 C27 F23 -22.6(9) . . . . no C118 C123 C125 H125' 176.41 . . . . no C118 C123 C125 H125" 56.40 . . . . no C118 C123 C125 H125 -63.53 . . . . no C124 C123 C125 H125' -60.01 . . . . no C124 C123 C125 H125" 179.98 . . . . no C124 C123 C125 H125 60.05 . . . . no H123 C123 C125 H125' 57.45 . . . . no H123 C123 C125 H125" -62.56 . . . . no C22 C23 C24 C25 0.7(10) . . . . no H123 C123 C124 H124' -75.03 . . . . no H123 C123 C124 H124" 164.91 . . . . no C125 C123 C124 H124 162.41 . . . . no H123 C123 C124 H124 44.96 . . . . no C23 C24 C25 C28 178.1(6) . . . . no C23 C24 C25 C26 -0.7(9) . . . . no C24 C25 C26 C21 0.0(10) . . . . no C26 C25 C28 F26 70.2(8) . . . . no C24 C25 C28 F25 133.7(6) . . . . no C28 C25 C26 C21 -178.8(6) . . . . no C24 C25 C28 F24 11.6(9) . . . . no C26 C25 C28 F25 -47.6(8) . . . . no C24 C25 C28 F26 -108.6(7) . . . . no C26 C25 C28 F24 -169.6(6) . . . . no H126 C126 C128 H128 179.56 . . . . no C122 C126 C127 H127' -172.10 . . . . no C122 C126 C127 H127" 67.98 . . . . no C122 C126 C127 H127 -51.98 . . . . no C128 C126 C127 H127' 62.19 . . . . no C128 C126 C127 H127" -57.74 . . . . no C128 C126 C127 H127 -177.70 . . . . no H126 C126 C127 H127' -54.42 . . . . no H126 C126 C127 H127" -174.35 . . . . no H126 C126 C127 H127 65.69 . . . . no C122 C126 C128 H128' 177.75 . . . . no C122 C126 C128 H128" 57.71 . . . . no C122 C126 C128 H128 -62.24 . . . . no C127 C126 C128 H128' -57.10 . . . . no C127 C126 C128 H128" -177.15 . . . . no C127 C126 C128 H128 62.91 . . . . no H126 C126 C128 H128' 59.55 . . . . no H126 C126 C128 H128" -60.49 . . . . no C210 C29 B2 C21 55.0(8) . . . . no C210 C29 B2 C217 172.9(5) . . . . no C210 C29 B2 C225 -67.0(7) . . . . no C214 C29 B2 C21 -130.5(6) . . . . no C214 C29 B2 C217 -12.6(9) . . . . no C214 C29 B2 C225 107.5(7) . . . . no C214 C29 C210 C211 2.5(9) . . . . no B2 C29 C210 C211 177.4(6) . . . . no B2 C29 C214 C213 -176.3(6) . . . . no C210 C29 C214 C213 -1.5(9) . . . . no C29 C210 C211 C212 -1.3(10) . . . . no C29 C210 C211 C215 -179.8(6) . . . . no C210 C211 C212 C213 -1.0(9) . . . . no C210 C211 C215 F29A -121.6(8) . . . . no C215 C211 C212 C213 177.5(6) . . . . no C210 C211 C215 F28A -9.9(11) . . . . no C212 C211 C215 F29A 59.9(9) . . . . no C212 C211 C215 F28A 171.6(9) . . . . no C210 C211 C215 F27A 120.0(11) . . . . no C212 C211 C215 F27A -58.5(12) . . . . no C211 C212 C213 C214 1.9(9) . . . . no C211 C212 C213 C216 -177.0(6) . . . . no C212 C213 C216 F210 -54.5(9) . . . . no C214 C213 C216 F211 -114.6(7) . . . . no C214 C213 C216 F210 126.7(7) . . . . no C214 C213 C216 F212 7.1(9) . . . . no C216 C213 C214 C29 178.2(6) . . . . no C212 C213 C214 C29 -0.6(9) . . . . no C212 C213 C216 F211 64.2(8) . . . . no C212 C213 C216 F212 -174.1(6) . . . . no C222 C217 B2 C225 18.3(8) . . . . no C222 C217 C218 C219 -4.0(9) . . . . no B2 C217 C218 C219 -179.7(6) . . . . no C218 C217 B2 C29 -49.4(8) . . . . no C218 C217 C222 C221 2.3(9) . . . . no C218 C217 B2 C21 74.1(7) . . . . no C222 C217 B2 C29 135.4(6) . . . . no C218 C217 B2 C225 -166.4(5) . . . . no C222 C217 B2 C21 -101.1(7) . . . . no B2 C217 C222 C221 177.8(6) . . . . no C217 C218 C219 C223 -176.6(6) . . . . no C217 C218 C219 C220 3.0(10) . . . . no C223 C219 C220 C221 179.7(7) . . . . no C218 C219 C223 F213 -59.2(10) . . . . no C218 C219 C223 F214 61.3(9) . . . . no C218 C219 C223 F215 176.9(7) . . . . no C220 C219 C223 F213 121.2(8) . . . . no C220 C219 C223 F214 -118.3(8) . . . . no C218 C219 C220 C221 0.1(11) . . . . no C220 C219 C223 F215 -2.7(11) . . . . no C219 C220 C221 C224 178.4(7) . . . . no C219 C220 C221 C222 -1.7(11) . . . . no C222 C221 C224 F217 -67.5(9) . . . . no C220 C221 C224 F216 -10.8(10) . . . . no C220 C221 C224 F217 112.3(10) . . . . no C224 C221 C222 C217 -179.7(6) . . . . no C222 C221 C224 F216 169.4(6) . . . . no C220 C221 C222 C217 0.4(11) . . . . no C220 C221 C224 F218 -125.0(8) . . . . no C222 C221 C224 F218 55.2(10) . . . . no C226 C225 B2 C21 166.4(6) . . . . no B2 C225 C226 C227 -178.5(6) . . . . no C226 C225 C230 C229 -0.3(10) . . . . no C230 C225 C226 C227 0.8(10) . . . . no C230 C225 B2 C21 -12.9(9) . . . . no C230 C225 B2 C29 110.9(7) . . . . no B2 C225 C230 C229 179.0(6) . . . . no C226 C225 B2 C29 -69.9(7) . . . . no C226 C225 B2 C217 51.2(8) . . . . no C230 C225 B2 C217 -128.1(7) . . . . no C225 C226 C227 C231 -179.3(7) . . . . no C225 C226 C227 C228 -0.4(11) . . . . no C226 C227 C231 F219 82.9(10) . . . . no C226 C227 C228 C229 -0.5(11) . . . . no C231 C227 C228 C229 178.3(8) . . . . no C226 C227 C231 F221 -148.5(7) . . . . no C228 C227 C231 F219 -95.9(11) . . . . no C228 C227 C231 F220 140.1(9) . . . . no C228 C227 C231 F221 32.7(11) . . . . no C226 C227 C231 F220 -41.1(12) . . . . no C227 C228 C229 C230 1.0(11) . . . . no C227 C228 C229 C232 178.7(7) . . . . no C230 C229 C232 F224 -44.3(10) . . . . no C228 C229 C232 F222 11.8(12) . . . . no C228 C229 C232 F223 -107.1(8) . . . . no C228 C229 C232 F224 138.0(7) . . . . no C230 C229 C232 F222 -170.5(8) . . . . no C230 C229 C232 F223 70.6(9) . . . . no C232 C229 C230 C225 -178.3(7) . . . . no C228 C229 C230 C225 -0.7(11) . . . . 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 Pd1 C17 3.796(11) . . no Pd1 C110 4.182(8) . . no Pd1 C111 3.900(12) . . no Pd1 C126 3.861(8) . . no Pd1 H111" 2.9993 . . no Pd1 H17 3.1153 . . no Pd1 H126 3.1626 . . no F21 C15 3.263(10) . 2_556 no F22 F29A 2.747(12) . 1_455 no F23 C115 3.293(7) . . no F23 C113 3.265(7) . . no F25 C114 3.285(8) . 1_655 no F26 C24 3.119(8) . 2_656 no F28A F223 2.822(14) . 2_666 no F28B C114 2.98(2) . 1_655 no F29A F22 2.747(12) . 1_655 no F22 H116' 2.5125 . . no F22 H22 2.5577 . . no F23 H123 2.5094 . . no F23 H110 2.5003 . . no F23 H24 2.4696 . . no F24 H24 2.4064 . . no F25 H26 2.6517 . . no F25 H18" 2.7108 . 1_655 no F25 H114 2.7186 . 1_655 no F26 H112" 2.5497 . 2_656 no F27A H212 2.8085 . . no F27A H116 2.6797 . 2_666 no F27B H116 2.8037 . 2_666 no F27B H125" 2.7608 . 2_666 no F27B H210 2.7231 . . no F28A H210 2.4034 . . no F28B H114' 2.7610 . 1_655 no F28B H114" 2.3474 . 1_655 no F29A H114" 2.6319 . 1_655 no F29A H212 2.7714 . . no F29B H212 2.4264 . . no F210 F216 3.069(7) . 1_655 no F210 C133B 3.26(2) . 2_656 no F210 F218 3.127(7) . 1_655 no F214 C130B 3.36(2) . 2_656 no F214 C132B 3.17(3) . 2_656 no F216 F210 3.069(7) . 1_455 no F216 F216 3.127(8) . 2_557 no F217 C19 3.180(14) . 1_556 no F218 F210 3.127(7) . 1_455 no F223 F28A 2.822(14) . 2_666 no F224 F224 2.940(7) . 2_666 no F210 H1342' 2.7879 . 2_656 no F210 H212 2.7308 . . no F211 H121 2.8561 . 2_666 no F211 H1312' 2.7284 . 1_556 no F212 H214 2.3987 . . no F212 H1311 2.6403 . 1_556 no F212 H1311 2.7804 . 2_656 no F212 H1332' 2.6444 . 2_656 no F213 H218 2.7330 . . no F214 H1321 2.7281 . 2_656 no F214 H218 2.7696 . . no F214 H1302 2.7442 . 2_656 no F214 H1322' 2.4990 . 2_656 no F215 H220 2.4347 . . no F215 H19 2.8398 . 2_556 no F216 H220 2.6580 . 2_557 no F216 H220 2.4340 . . no F217 H19' 2.8179 . 1_556 no F217 H222 2.8384 . . no F218 H127" 2.8230 . 2_566 no F218 H222 2.6855 . . no F218 H212 2.8275 . 1_455 no F219 H1341' 2.8254 . 2_666 no F220 H226 2.5279 . . no F220 H1301 2.6109 . 1_556 no F221 H228 2.5532 . . no F221 H18' 2.7218 . 2_566 no F222 H114' 2.6362 . 2_566 no F222 H228 2.4157 . . no F223 H116" 2.5977 . 2_566 no F224 H230 2.6307 . . no O11A C130A 2.378(14) . . no O11A C129A 2.695(16) . . no O11B C129B 2.67(3) . . no O11B C130B 2.38(3) . . no N11 C129A 2.996(12) . . no N11 C111 3.422(13) . . no N11 N12 2.608(7) . . no N11 C115 2.364(8) . . no N12 N11 2.608(7) . . no N12 C129B 2.97(3) . . no N12 C113 2.357(8) . . no N11 H110 2.5973 . . no N11 H1291' 2.8517 . . no N11 H111" 2.9170 . . no N11 H17 2.3973 . . no N12 H1292' 2.8061 . . no N12 H123 2.4709 . . no N12 H126 2.3572 . . no C129A O11A 2.695(16) . . no C129A C11 3.011(13) . . no C129A C132A 2.49(2) . . no C129A C111 3.552(16) . . no C129A N11 2.996(12) . . no C129A C12 3.403(16) . . no C129A C16 3.503(12) . . no C133A C117 3.584(18) . . no C129B C117 2.91(3) . . no C129B C118 3.41(3) . . no C129B C132B 2.47(4) . . no C129B O11B 2.67(3) . . no C129B C122 3.17(3) . . no C129B N12 2.97(3) . . no C130B F214 3.36(2) . 2_656 no C131B C121 3.29(4) . 2_665 no C132B F214 3.17(3) . 2_656 no C133B F210 3.26(2) . 2_656 no C12 C129A 3.403(16) . . no C12 C114 3.592(9) . . no C13 C220 3.599(12) . 2_556 no C15 F21 3.263(10) . 2_556 no C16 C114 3.409(10) . . no C16 C129A 3.503(12) . . no C17 Pd1 3.796(11) . . no C17 C113 3.471(11) . . no C19 F217 3.180(14) . 1_554 no C22 C222 3.546(9) . . no C22 C230 3.257(9) . . no C24 F26 3.119(8) . 2_656 no C26 C210 3.285(9) . . no C129A H111" 2.8603 . . no C129A H19' 3.0966 . . no C131A H214 3.0865 . 1_554 no C132A H1341" 2.5280 . . no C134A H1321 2.7170 . . no C129B H128" 2.9468 . . no C131B H121 2.8873 . 2_665 no C110 C113 3.396(10) . . no C110 Pd1 4.182(8) . . no C132B H1342" 2.5651 . . no C11 H1291' 2.4347 . . no C11 H1332 2.8109 . . no C11 H114 2.4447 . . no C111 Pd1 3.900(12) . . no C111 C129A 3.552(16) . . no C111 N11 3.422(13) . . no C12 H1332 3.0169 . . no C12 H1291' 2.5862 . . no C134B H19' 2.9865 . . no C134B H1322 2.8710 . . no C134B H1322' 2.9316 . . no C113 C17 3.471(11) . . no C13 H18 2.8813 . . no C113 C110 3.396(10) . . no C113 F23 3.265(7) . . no C13 H19' 2.9380 . . no C13 H19 3.0570 . . no C114 F28B 2.98(2) . 1_455 no C114 C12 3.592(9) . . no C114 C16 3.409(10) . . no C114 F25 3.285(8) . 1_455 no C115 F23 3.293(7) . . no C15 H112 2.7337 . . no C115 C123 3.399(10) . . no C15 H112' 2.9135 . . no C115 C126 3.476(10) . . no C16 H1291' 2.9648 . . no C16 H114 2.7717 . . no C116 C118 3.476(10) . . no C117 C133A 3.584(18) . . no C18 H228 2.9544 . 2_566 no C118 C116 3.476(10) . . no C118 C129B 3.41(3) . . no C18 H13 2.8961 . . no C19 H1342 3.0924 . . no C19 H13 2.8767 . . no C120 C211 3.414(9) . 2_666 no C120 C212 3.418(10) . 2_666 no C121 C212 3.558(10) . 2_666 no C21 H230 2.7093 . . no C21 H210 3.0351 . . no C121 C131B 3.29(4) . 2_665 no C122 C129B 3.17(3) . . no C22 H230 2.7786 . . no C123 C115 3.399(10) . . no C23 H125' 2.9446 . . no C24 H125' 3.0566 . . no C126 Pd1 3.861(8) . . no C26 H210 2.9805 . . no C126 C115 3.476(10) . . no C29 H218 2.9385 . . no C29 H26 2.7780 . . no C29 H226 3.0887 . . no C210 C26 3.285(9) . . no C111 H1291 2.9666 . . no C211 C120 3.414(9) . 2_666 no C112 H15 2.5669 . . no C212 C120 3.418(10) . 2_666 no C212 C121 3.558(10) . 2_666 no C113 H110 2.7236 . . no C113 H17 2.8630 . . no C214 C218 3.138(9) . . no C114 H116' 2.8899 . . no C114 H110 2.9160 . . no C114 H116" 2.8721 . . no C115 H123 2.6886 . . no C115 H126 2.8367 . . no C116 H114' 2.9016 . . no C116 H114" 2.8535 . . no C116 H123 3.0958 . . no C117 H116 2.4432 . . no C117 H1331 2.6905 . . no C117 H1292' 2.3430 . . no C218 C214 3.138(9) . . no C118 H1331 2.8748 . . no C118 H116 2.8864 . . no C118 H1292' 2.5601 . . no C119 H1292' 3.0347 . . no C119 H124" 2.7913 . . no C119 H125 2.7784 . . no C120 H1312' 2.9484 . 2_665 no C220 C13 3.599(12) . 2_556 no C121 H127" 2.9207 . . no C121 H128 2.7985 . . no C121 H1312' 2.6215 . 2_665 no C222 C226 3.155(9) . . no C122 H1292' 2.7193 . . no C122 H116 3.0999 . . no C122 H1331 2.9818 . . no C222 C22 3.546(9) . . no C124 H1341 3.0526 . . no C124 H119 3.0412 . . no C125 H119 2.8151 . . no C226 C222 3.155(9) . . no C127 H121 3.0391 . . no C128 H121 2.8676 . . no C128 H1292 3.0288 . . no C230 C22 3.257(9) . . no C210 H26 2.7024 . . no C213 H120 3.0188 . 2_666 no C214 H218 2.8321 . . no C217 H1311' 3.0873 . 1_556 no C217 H214 2.6593 . . no C217 H22 2.8904 . . no C217 H226 2.9091 . . no C218 H214 2.5552 . . no C220 H13 2.8737 . 2_556 no C221 H14 3.0699 . 2_556 no C222 H22 2.9916 . . no C222 H226 2.9267 . . no C225 H210 3.0903 . . no C225 H22 2.9750 . . no C225 H222 2.6720 . . no C226 H119 3.0274 . 2_666 no C226 H222 2.6677 . . no C227 H119 2.9260 . 2_666 no C227 H127' 3.0331 . 2_566 no C228 H127' 2.9696 . 2_566 no C228 H18' 3.0738 . 2_566 no C230 H22 3.0308 . . no H111' H112" 2.4057 . . no H111" Pd1 2.9993 . . no H111" H1291 2.3437 . . no H111" N11 2.9170 . . no H111" C129A 2.8603 . . no H112' H112' 2.2567 . 2_556 no H112' C15 2.9135 . . no H112" F26 2.5497 . 2_656 no H112" H111' 2.4057 . . no H114' C116 2.9016 . . no H114' F28B 2.7610 . 1_455 no H114' F222 2.6362 . 2_566 no H114' H116" 2.4894 . . no H114" F28B 2.3474 . 1_455 no H114" H116' 2.4606 . . no H114" F29A 2.6319 . 1_455 no H114" C116 2.8535 . . no H116' C114 2.8899 . . no H116' F22 2.5125 . . no H116' H114" 2.4606 . . no H116" F223 2.5977 . 2_566 no H116" C114 2.8721 . . no H116" H114' 2.4894 . . no H124' H125' 2.3820 . . no H124" C119 2.7913 . . no H124" H119 2.5042 . . no H125' C23 2.9446 . . no H125' H124' 2.3820 . . no H125' C24 3.0566 . . no H125" F27B 2.7608 . 2_666 no H13 C220 2.8737 . 2_556 no H13 H19 2.5940 . . no H13 C18 2.8961 . . no H13 C19 2.8767 . . no H13 H18 2.4307 . . no H127' C228 2.9696 . 2_566 no H127' C227 3.0331 . 2_566 no H127' H128' 2.4659 . . no H14 C221 3.0699 . 2_556 no H127" C121 2.9207 . . no H127" H121 2.5702 . . no H127" F218 2.8230 . 2_566 no H127" H128 2.4728 . . no H15 C112 2.5669 . . no H15 H112 2.1283 . . no H128' H127' 2.4659 . . no H128" H1292 2.1543 . . no H128" C129B 2.9468 . . no H17 Pd1 3.1153 . . no H17 N11 2.3973 . . no H17 C113 2.8630 . . no H1291 H1311 2.5696 . . no H1291 H111" 2.3437 . . no H1291 C111 2.9666 . . no H18 H13 2.4307 . . no H18 C13 2.8813 . . no H18 H19 2.0827 . . no H18' H228 2.1706 . 2_566 no H18' C228 3.0738 . 2_566 no H18' F221 2.7218 . 2_566 no H18" F25 2.7108 . 1_455 no H1291' C11 2.4347 . . no H1291' C12 2.5862 . . no H1291' C16 2.9648 . . no H1291' H19' 2.4563 . . no H19 H13 2.5940 . . no H19 C13 3.0570 . . no H19 H18 2.0827 . . no H19 F215 2.8398 . 2_556 no H19' H1342 2.1809 . . no H19' H1291' 2.4563 . . no H19' H1301 2.4973 . . no H19' C134B 2.9865 . . no H19' C129A 3.0966 . . no H19' C13 2.9380 . . no H19' F217 2.8179 . 1_554 no H1301 F220 2.6109 . 1_554 no H1301 H19' 2.4973 . . no H1311 F212 2.7804 . 2_656 no H1311 F212 2.6403 . 1_554 no H1311 H1291 2.5696 . . no H1311 H1321 2.5138 . . no H1311' H226 2.5466 . 1_554 no H1311' H214 2.3792 . 1_554 no H1311' C217 3.0873 . 1_554 no H22 F22 2.5577 . . no H22 C217 2.8904 . . no H22 C225 2.9750 . . no H22 C230 3.0308 . . no H22 C222 2.9916 . . no H1321 H1341" 2.1023 . . no H1321 H1311 2.5138 . . no H1321 C134A 2.7170 . . no H1321 F214 2.7281 . 2_656 no H24 F24 2.4064 . . no H24 F23 2.4696 . . no H1321' H1331' 2.4050 . . no H1331 C118 2.8748 . . no H1331 C117 2.6905 . . no H1331 C122 2.9818 . . no H26 H210 2.5261 . . no H26 C29 2.7780 . . no H26 C210 2.7024 . . no H26 F25 2.6517 . . no H1331' H1321' 2.4050 . . no H1341 C124 3.0526 . . no H1341 H124 2.3396 . . no H1341' F219 2.8254 . 2_666 no H1341" H1321 2.1023 . . no H1341" C132A 2.5280 . . no H1292 C128 3.0288 . . no H1292 H1322 2.5983 . . no H1292 H1312 2.3532 . . no H1292 H128" 2.1543 . . no H1292' C119 3.0347 . . no H1292' C122 2.7193 . . no H1292' C118 2.5601 . . no H1292' C117 2.3430 . . no H1292' H1312 2.5456 . . no H1302 F214 2.7442 . 2_656 no H1302 H124 2.5557 . . no H1312 H1292 2.3532 . . no H1312 H1292' 2.5456 . . no H1312' H121 2.1281 . 2_665 no H1312' H1322 2.5424 . . no H1312' H1322' 2.5917 . . no H1312' C121 2.6215 . 2_665 no H1312' C120 2.9484 . 2_665 no H1312' F211 2.7284 . 1_554 no H1322 H1292 2.5983 . . no H1322 H1312' 2.5424 . . no H1322 C134B 2.8710 . . no H1322 H1342" 2.3267 . . no H1322' H1312' 2.5917 . . no H1322' H1342" 2.4693 . . no H1322' C134B 2.9316 . . no H1322' F214 2.4990 . 2_656 no H1322' H1332' 2.2650 . . no H1332 C12 3.0169 . . no H1332 C11 2.8109 . . no H1332' H1322' 2.2650 . . no H1332' F212 2.6444 . 2_656 no H1342 H19' 2.1809 . . no H1342 C19 3.0924 . . no H1342' F210 2.7879 . 2_656 no H1342" H1322 2.3267 . . no H1342" C132B 2.5651 . . no H1342" H1322' 2.4693 . . no H110 C114 2.9160 . . no H110 C113 2.7236 . . no H110 F23 2.5003 . . no H110 N11 2.5973 . . no H111 H112 2.5707 . . no H112 C15 2.7337 . . no H112 H111 2.5707 . . no H112 H15 2.1283 . . no H114 C16 2.7717 . . no H114 F25 2.7186 . 1_455 no H114 C11 2.4447 . . no H116 C122 3.0999 . . no H116 C118 2.8864 . . no H116 F27A 2.6797 . 2_666 no H116 C117 2.4432 . . no H116 F27B 2.8037 . 2_666 no H119 C125 2.8151 . . no H119 H124" 2.5042 . . no H119 C227 2.9260 . 2_666 no H119 H125 2.2822 . . no H119 C226 3.0274 . 2_666 no H119 C124 3.0412 . . no H120 C213 3.0188 . 2_666 no H121 C128 2.8676 . . no H121 H127" 2.5702 . . no H121 H128 2.3319 . . no H121 F211 2.8561 . 2_666 no H121 C127 3.0391 . . no H121 H1312' 2.1281 . 2_665 no H121 C131B 2.8873 . 2_665 no H123 C116 3.0958 . . no H123 N12 2.4709 . . no H123 C115 2.6886 . . no H123 F23 2.5094 . . no H124 H1302 2.5557 . . no H124 H1341 2.3396 . . no H125 H119 2.2822 . . no H125 C119 2.7784 . . no H126 Pd1 3.1626 . . no H126 C115 2.8367 . . no H126 N12 2.3572 . . no H128 H121 2.3319 . . no H128 C121 2.7985 . . no H128 H127" 2.4728 . . no H210 C26 2.9805 . . no H210 F28A 2.4034 . . no H210 C21 3.0351 . . no H210 C225 3.0903 . . no H210 H26 2.5261 . . no H210 F27B 2.7231 . . no H212 F27A 2.8085 . . no H212 F29A 2.7714 . . no H212 F210 2.7308 . . no H212 F218 2.8275 . 1_655 no H212 F29B 2.4264 . . no H214 H218 2.4244 . . no H214 C131A 3.0865 . 1_556 no H214 F212 2.3987 . . no H214 H1311' 2.3792 . 1_556 no H214 C217 2.6593 . . no H214 C218 2.5552 . . no H218 F214 2.7696 . . no H218 F213 2.7330 . . no H218 C29 2.9385 . . no H218 C214 2.8321 . . no H218 H214 2.4244 . . no H220 F215 2.4347 . . no H220 F216 2.4340 . . no H220 F216 2.6580 . 2_557 no H222 F217 2.8384 . . no H222 C226 2.6677 . . no H222 F218 2.6855 . . no H222 C225 2.6720 . . no H226 H1311' 2.5466 . 1_556 no H226 F220 2.5279 . . no H226 C29 3.0887 . . no H226 C217 2.9091 . . no H226 C222 2.9267 . . no H228 F221 2.5532 . . no H228 F222 2.4157 . . no H228 C18 2.9544 . 2_566 no H228 H18' 2.1706 . 2_566 no H230 F224 2.6307 . . no H230 C21 2.7093 . . no H230 C22 2.7786 . . 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) # C112 H112" F26 0.9800 2.5500 3.528(15) 175.00 2_656 yes C116 H116' F22 0.9800 2.5100 3.453(9) 161.00 . yes C17 H17 N11 1.0000 2.4000 2.882(11) 109.00 . yes C110 H110 F23 1.0000 2.5000 3.405(9) 150.00 . yes C123 H123 F23 1.0000 2.5100 3.415(8) 150.00 . yes C123 H123 N12 1.0000 2.4700 2.942(9) 108.00 . yes C126 H126 N12 1.0000 2.3600 2.875(10) 111.00 . yes C210 H210 F28A 0.9500 2.4000 2.747(13) 101.00 . yes C214 H214 F212 0.9500 2.4000 2.743(8) 101.00 . yes #===END of Crystallographic Information File