# CIF-file generated for xxx R = 0.05 #============================================================================== data_global #============================================================================== # 0. AUDIT DETAILS _audit_creation_date 'Jul 05 10:05:44 2016' _audit_creation_method 'PLATON option' _audit_update_record ; ; #=============================================================================== # 1. SUBMISSION DETAILS _publ_contact_author_name # Name of author for correspondence ; 'Dr. Tejender S. Thakur' ; _publ_contact_author_address # address of author for correspondence ; Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; _publ_contact_author_email tejender.thakur@cdri.res.in _publ_contact_author_fax ? _publ_contact_author_phone ? _publ_requested_journal '?' # Publication choise FI, CI or EI for Inorganic # FM, CM or EM for Metal-organic # FO, CO or EO for Organic _publ_requested_category FO _publ_requested_coeditor_name ? _publ_contact_letter # Include date of submission ; Date of submission ? ? ; #=============================================================================== # 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 'Kant, Ruchir' Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; 'Thakur, Tejender S.' Molecular and Structural Biology Division CSIR-Central Drug Research Institute Lucknow 226 021 India ; #=============================================================================== # start Validation Reply Form _vrf_PLAT029_xxx ; PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.933 Note RESPONSE: In this data the reported 'number of refelections' is less than the calculated 'number of refelections' for which the data completeness is 0.933. ; # end Validation Reply Form #=============================================================================== data_xxx #=============================================================================== # 5. CHEMICAL DATA _chemical_name_systematic ; ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H11 N2 O4 P' # 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 'C12 H11 N2 O4 P' _chemical_formula_iupac ? _chemical_formula_weight 278.20 _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 P P 0.1023 0.0942 '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' 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_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.112(2) _cell_length_b 8.573(3) _cell_length_c 10.427(3) _cell_angle_alpha 93.082(7) _cell_angle_beta 90.137(8) _cell_angle_gamma 91.869(8) _cell_volume 634.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293 _cell_measurement_reflns_used 959 _cell_measurement_theta_min 3.2 _cell_measurement_theta_max 25.4 _cell_special_details ; ; _exptl_crystal_description 'Block' _exptl_crystal_colour 'Colorless' _exptl_crystal_size_max 0.440 _exptl_crystal_size_mid 0.380 _exptl_crystal_size_min 0.350 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.456 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 288 _exptl_absorpt_coefficient_mu 0.228 _exptl_absorpt_correction_type 'Multi-scan' _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.906 _exptl_absorpt_correction_T_max 0.924 #=============================================================================== # 7. EXPERIMENTAL DATA _exptl_special_details ; ; _diffrn_ambient_temperature 293(2) _diffrn_source_power 0.0 _diffrn_source_voltage 50.0 _diffrn_source_current 0.6 _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type 'Mo K\a' _diffrn_source 'MicroMax003_Mo' _diffrn_radiation_monochromator 'Confocal' _diffrn_measurement_specimen_support 'Fiber' _diffrn_detector 'CCD' _diffrn_measurement_device ; AFC12 (Right): Kappa 3 circle ; _diffrn_measurement_device_type ; Rigaku Saturn724+ (4x4 bin mode) ; _diffrn_detector_area_resol_mean 28.5714 _diffrn_measurement_method 'profile data from \w-scans' _diffrn_reflns_number 4377 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_sigmaI/netI 0.0368 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 12 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 25.37 _reflns_number_total 2183 _reflns_number_gt 1861 _reflns_threshold_expression >2sigma(I) _diffrn_reflns_theta_full 25.37 _diffrn_measured_fraction_theta_max 0.933 _diffrn_measured_fraction_theta_full 0.933 _computing_data_collection ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_cell_refinement ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_data_reduction ; CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' #=============================================================================== # 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 'calc w=1/[\s^2^(Fo^2^)+(0.0979P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.17(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2183 _refine_ls_number_parameters 179 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0559 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1428 _refine_ls_wR_factor_gt 0.1381 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_restrained_S_all 1.065 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.285 _refine_diff_density_min -0.263 _refine_diff_density_rms 0.099 #=============================================================================== # 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 P1 P Uani 0.34530(8) 0.77825(6) 0.60274(5) 1.000 0.0557(2) . . O1 O Uani 0.2387(3) 1.20846(18) 1.11377(16) 1.000 0.0727(6) . . O2 O Uani 0.5068(3) 0.80357(18) 0.51885(16) 1.000 0.0729(6) . . O3 O Uani 0.1564(3) 0.7802(2) 0.52645(16) 1.000 0.0811(7) . . O4 O Uani 0.3324(2) 0.61817(18) 0.66611(15) 1.000 0.0689(6) . . N1 N Uani 0.3455(3) 1.1748(2) 0.81369(18) 1.000 0.0589(6) . . N2 N Uani 0.3670(3) 1.0788(2) 0.70851(19) 1.000 0.0578(6) . . C1 C Uani 0.2118(3) 0.6658(2) 0.97831(19) 1.000 0.0556(7) . . C2 C Uani 0.1662(3) 0.6109(3) 1.0980(2) 1.000 0.0632(8) . . C3 C Uani 0.1434(4) 0.7107(3) 1.2039(2) 1.000 0.0648(8) . . C4 C Uani 0.1677(3) 0.8714(3) 1.1936(2) 1.000 0.0599(7) . . C5 C Uani 0.2132(3) 0.9266(2) 1.07623(18) 1.000 0.0491(6) . . C6 C Uani 0.2359(3) 0.8239(2) 0.96665(17) 1.000 0.0459(6) . . C7 C Uani 0.2488(3) 1.0926(2) 1.0420(2) 1.000 0.0531(6) . . C8 C Uani 0.2973(3) 1.0786(2) 0.90314(19) 1.000 0.0496(6) . . C9 C Uani 0.2869(3) 0.9210(2) 0.85933(18) 1.000 0.0467(6) . . C10 C Uani 0.3332(3) 0.9233(2) 0.73143(18) 1.000 0.0501(6) . . C11 C Uani -0.0205(5) 0.7425(5) 0.5821(3) 1.000 0.1191(18) . . C12 C Uani 0.4979(4) 0.5398(3) 0.7039(3) 1.000 0.0807(10) . . H1 H Uiso 0.22580 0.59650 0.90750 1.000 0.0670 calc R H2 H Uiso 0.15070 0.50380 1.10650 1.000 0.0760 calc R H2A H Uiso 0.393(4) 1.117(3) 0.640(3) 1.000 0.078(9) . . H3 H Uiso 0.11170 0.67100 1.28260 1.000 0.0780 calc R H4 H Uiso 0.15330 0.93990 1.26490 1.000 0.0720 calc R H11A H Uiso -0.03790 0.63100 0.58220 1.000 0.1790 calc R H11B H Uiso -0.11920 0.78480 0.53290 1.000 0.1790 calc R H11C H Uiso -0.02390 0.78630 0.66870 1.000 0.1790 calc R H12A H Uiso 0.57250 0.51490 0.62940 1.000 0.1210 calc R H12B H Uiso 0.46140 0.44530 0.74400 1.000 0.1210 calc R H12C H Uiso 0.57020 0.60690 0.76350 1.000 0.1210 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 P1 0.0682(4) 0.0545(4) 0.0452(4) 0.0079(2) 0.0090(3) 0.0068(2) O1 0.0883(12) 0.0543(9) 0.0738(10) -0.0149(8) 0.0000(9) 0.0051(7) O2 0.0930(12) 0.0592(9) 0.0684(10) 0.0147(7) 0.0322(9) 0.0109(8) O3 0.0864(13) 0.1017(13) 0.0547(9) -0.0076(9) -0.0080(9) 0.0157(10) O4 0.0799(11) 0.0615(9) 0.0665(10) 0.0152(8) 0.0111(8) -0.0012(7) N1 0.0600(10) 0.0517(9) 0.0652(11) 0.0084(8) 0.0014(8) -0.0018(7) N2 0.0629(11) 0.0549(10) 0.0566(11) 0.0152(9) 0.0048(9) -0.0024(8) C1 0.0712(13) 0.0480(10) 0.0476(11) 0.0046(8) -0.0003(9) 0.0001(9) C2 0.0793(15) 0.0537(11) 0.0574(13) 0.0116(10) -0.0019(11) -0.0001(10) C3 0.0782(15) 0.0703(14) 0.0473(12) 0.0159(10) 0.0048(10) 0.0030(11) C4 0.0673(13) 0.0680(13) 0.0445(11) -0.0013(9) 0.0020(9) 0.0101(10) C5 0.0468(10) 0.0524(11) 0.0480(11) 0.0004(8) -0.0023(8) 0.0051(8) C6 0.0463(10) 0.0499(10) 0.0417(10) 0.0039(8) -0.0013(8) 0.0019(7) C7 0.0476(10) 0.0533(11) 0.0579(12) -0.0029(9) -0.0040(9) 0.0051(8) C8 0.0479(10) 0.0440(10) 0.0569(12) 0.0054(8) -0.0028(8) -0.0021(7) C9 0.0480(10) 0.0442(9) 0.0480(10) 0.0045(8) -0.0025(8) 0.0019(7) C10 0.0541(11) 0.0499(10) 0.0470(11) 0.0104(8) 0.0025(8) 0.0012(8) C11 0.0712(19) 0.169(4) 0.112(3) -0.045(3) -0.0079(18) 0.0131(19) C12 0.100(2) 0.0557(13) 0.0884(18) 0.0151(12) 0.0029(15) 0.0149(12) #=============================================================================== # 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 P1 O2 1.463(2) . . yes P1 O3 1.561(2) . . yes P1 O4 1.5550(17) . . yes P1 C10 1.784(2) . . yes O1 C7 1.215(2) . . yes O3 C11 1.422(4) . . yes O4 C12 1.439(3) . . yes N1 N2 1.347(3) . . yes N1 C8 1.317(3) . . yes N2 C10 1.381(2) . . yes N2 H2A 0.82(3) . . no C1 C2 1.393(3) . . no C1 C6 1.373(2) . . no C2 C3 1.373(3) . . no C3 C4 1.393(4) . . no C4 C5 1.371(3) . . no C5 C7 1.499(3) . . no C5 C6 1.417(3) . . no C6 C9 1.469(3) . . no C7 C8 1.489(3) . . no C8 C9 1.402(3) . . no C9 C10 1.375(3) . . no C1 H1 0.9300 . . no C2 H2 0.9300 . . no C3 H3 0.9300 . . no C4 H4 0.9300 . . no C11 H11A 0.9600 . . no C11 H11B 0.9600 . . no C11 H11C 0.9600 . . no C12 H12A 0.9600 . . no C12 H12B 0.9600 . . no C12 H12C 0.9600 . . 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 O2 P1 O3 111.19(10) . . . yes O2 P1 O4 116.17(9) . . . yes O2 P1 C10 112.76(10) . . . yes O3 P1 O4 102.92(9) . . . yes O3 P1 C10 107.14(10) . . . yes O4 P1 C10 105.83(9) . . . yes P1 O3 C11 122.58(18) . . . yes P1 O4 C12 121.72(15) . . . yes N2 N1 C8 103.37(16) . . . yes N1 N2 C10 113.10(18) . . . yes N1 N2 H2A 118.9(19) . . . no C10 N2 H2A 128.0(19) . . . no C2 C1 C6 118.87(19) . . . no C1 C2 C3 121.8(2) . . . no C2 C3 C4 120.0(2) . . . no C3 C4 C5 118.7(2) . . . no C6 C5 C7 110.18(16) . . . no C4 C5 C6 121.42(18) . . . no C4 C5 C7 128.39(18) . . . no C5 C6 C9 107.03(15) . . . no C1 C6 C9 133.70(17) . . . no C1 C6 C5 119.26(17) . . . no O1 C7 C8 129.79(17) . . . yes O1 C7 C5 126.53(19) . . . yes C5 C7 C8 103.68(15) . . . no N1 C8 C9 113.76(18) . . . yes N1 C8 C7 136.51(17) . . . yes C7 C8 C9 109.74(16) . . . no C6 C9 C10 146.33(17) . . . no C8 C9 C10 104.30(16) . . . no C6 C9 C8 109.36(16) . . . no N2 C10 C9 105.47(16) . . . yes P1 C10 N2 119.95(15) . . . yes P1 C10 C9 134.51(14) . . . yes C2 C1 H1 121.00 . . . no C6 C1 H1 121.00 . . . no C1 C2 H2 119.00 . . . no C3 C2 H2 119.00 . . . no C2 C3 H3 120.00 . . . no C4 C3 H3 120.00 . . . no C3 C4 H4 121.00 . . . no C5 C4 H4 121.00 . . . no O3 C11 H11A 109.00 . . . no O3 C11 H11B 109.00 . . . no O3 C11 H11C 109.00 . . . no H11A C11 H11B 109.00 . . . no H11A C11 H11C 110.00 . . . no H11B C11 H11C 109.00 . . . no O4 C12 H12A 109.00 . . . no O4 C12 H12B 109.00 . . . no O4 C12 H12C 109.00 . . . no H12A C12 H12B 109.00 . . . no H12A C12 H12C 109.00 . . . no H12B C12 H12C 109.00 . . . 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 O2 P1 O3 C11 173.4(2) . . . . no O4 P1 O3 C11 48.3(2) . . . . no C10 P1 O3 C11 -63.0(3) . . . . no O2 P1 O4 C12 34.0(2) . . . . no O3 P1 O4 C12 155.77(19) . . . . no C10 P1 O4 C12 -91.94(19) . . . . no O3 P1 C10 C9 96.9(2) . . . . no O4 P1 C10 C9 -12.5(3) . . . . no O4 P1 C10 N2 171.07(17) . . . . no O2 P1 C10 N2 43.0(2) . . . . no O3 P1 C10 N2 -79.62(19) . . . . no O2 P1 C10 C9 -140.5(2) . . . . no N2 N1 C8 C7 -179.6(2) . . . . no C8 N1 N2 C10 -0.2(3) . . . . no N2 N1 C8 C9 0.1(3) . . . . no N1 N2 C10 C9 0.2(3) . . . . no N1 N2 C10 P1 177.54(16) . . . . no C2 C1 C6 C5 -0.2(3) . . . . no C2 C1 C6 C9 178.5(2) . . . . no C6 C1 C2 C3 0.5(3) . . . . no C1 C2 C3 C4 -0.6(4) . . . . no C2 C3 C4 C5 0.4(4) . . . . no C3 C4 C5 C6 -0.1(3) . . . . no C3 C4 C5 C7 -179.1(2) . . . . no C7 C5 C6 C9 0.1(2) . . . . no C4 C5 C7 O1 -1.9(4) . . . . no C4 C5 C7 C8 178.2(2) . . . . no C6 C5 C7 O1 179.1(2) . . . . no C6 C5 C7 C8 -0.8(2) . . . . no C7 C5 C6 C1 179.13(19) . . . . no C4 C5 C6 C9 -179.0(2) . . . . no C4 C5 C6 C1 0.0(3) . . . . no C1 C6 C9 C8 -178.1(2) . . . . no C1 C6 C9 C10 0.1(5) . . . . no C5 C6 C9 C8 0.8(2) . . . . no C5 C6 C9 C10 179.0(3) . . . . no O1 C7 C8 N1 1.1(4) . . . . no C5 C7 C8 C9 1.3(2) . . . . no O1 C7 C8 C9 -178.6(2) . . . . no C5 C7 C8 N1 -179.0(3) . . . . no N1 C8 C9 C10 0.0(3) . . . . no C7 C8 C9 C6 -1.3(2) . . . . no C7 C8 C9 C10 179.73(18) . . . . no N1 C8 C9 C6 178.92(19) . . . . no C6 C9 C10 P1 4.9(5) . . . . no C8 C9 C10 P1 -176.88(19) . . . . no C8 C9 C10 N2 -0.1(2) . . . . no C6 C9 C10 N2 -178.3(3) . . . . 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 O1 N1 3.222(3) . . no O1 C12 3.326(4) . 2_677 no O2 N2 2.766(3) . 2_676 no O2 N2 3.182(3) . . no O3 C3 3.384(3) . 1_554 no O4 C1 3.375(3) . . no O1 H12C 2.3700 . 2_677 no O1 H2 2.6300 . 1_565 no O1 H11C 2.7400 . 2_577 no O1 H4 2.9100 . . no O2 H11B 2.6700 . 1_655 no O2 H12A 2.8400 . . no O2 H2A 1.95(3) . 2_676 no O3 H3 2.6800 . 1_554 no O4 H1 2.6400 . . no O4 H11A 2.7800 . . no N1 O1 3.222(3) . . no N2 O2 3.182(3) . . no N2 O2 2.766(3) . 2_676 no N1 H12B 2.5800 . 1_565 no C1 O4 3.375(3) . . no C1 C2 3.586(3) . 2_567 no C2 C12 3.480(4) . 2_667 no C2 C1 3.586(3) . 2_567 no C2 C2 3.556(3) . 2_567 no C3 C12 3.551(4) . 2_667 no C3 O3 3.384(3) . 1_556 no C4 C8 3.502(3) . 2_577 no C5 C7 3.502(3) . 2_577 no C5 C8 3.489(3) . 2_677 no C6 C7 3.545(3) . 2_577 no C7 C5 3.502(3) . 2_577 no C7 C9 3.464(3) . 2_677 no C7 C6 3.545(3) . 2_577 no C8 C4 3.502(3) . 2_577 no C8 C5 3.489(3) . 2_677 no C9 C7 3.464(3) . 2_677 no C12 O1 3.326(4) . 2_677 no C12 C3 3.551(4) . 2_667 no C12 C2 3.480(4) . 2_667 no C1 H2 3.0200 . 2_567 no C2 H12C 3.1000 . 2_667 no C10 H11C 2.8200 . . no C12 H1 2.9100 . . no H1 O4 2.6400 . . no H1 C12 2.9100 . . no H2 O1 2.6300 . 1_545 no H2 C1 3.0200 . 2_567 no H2A O2 1.95(3) . 2_676 no H3 O3 2.6800 . 1_556 no H4 O1 2.9100 . . no H11A O4 2.7800 . . no H11B O2 2.6700 . 1_455 no H11C C10 2.8200 . . no H11C O1 2.7400 . 2_577 no H12A O2 2.8400 . . no H12B N1 2.5800 . 1_545 no H12C O1 2.3700 . 2_677 no H12C C2 3.1000 . 2_667 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) # N2 H2A O2 0.82(3) 1.95(3) 2.766(3) 171(3) 2_676 yes C12 H12B N1 0.9600 2.5800 3.528(3) 170.00 1_545 yes C12 H12C O1 0.9600 2.3700 3.326(4) 172.00 2_677 yes # Loop Mechanism for Extra Tables(s) #loop_ #_publ_manuscript_incl_extra_item #'_geom_extra_tableA_col_1' #'_geom_extra_tableA_col_2' #'_geom_extra_tableA_col_3' #'_geom_extra_table_head_A' #'_geom_table_footnote_A' #'_geom_extra_tableB_col_1' #'_geom_extra_tableB_col_2' #'_geom_extra_tableB_col_3' #'_geom_extra_table_head_B' #'_geom_table_footnote_B' # #loop_ #_geom_extra_tableA_col_1 #_geom_extra_tableA_col_2 #_geom_extra_tableA_col_3 # ? ? ? # #loop_ #_geom_extra_tableB_col_1 #_geom_extra_tableB_col_2 #_geom_extra_tableB_col_3 # ? ? ? # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; # #_geom_table_footnote_A #; # ? #; # #_geom_table_footnote_B #; # ? #; #===END