# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/1981 data_B001664K_[Ag(Hmna)]6_ #====================================================================== # SUBMISSION DETAILS _publ_requested_journal ' J. C. S. Dalton Trans.' _publ_contact_author_name ' Kenji Nomiya' _publ_contact_author_address ; Department of Materials Science, Faculty of science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan ; _publ_contact_letter ; ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' +81-463/59-4111(Ext.2717) ' _publ_contact_author_fax ' +81-463/58-9684 ' _publ_contact_author_email ' nomiya@info.kanagawa-u.ac.jp ' #====================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Synthesis and crystal structure of a hexanuclear silver(I) cluster [Ag(Hmna)]6 4H2O (H2mna = 2-mercaptonicotinic acid) and a supramolecular gold(I) complex H[Au(Hmna)2] in the solid state, and their antimicrobial activities ; _publ_section_title_footnote ; ENTER ANY FOOTNOTES TO TITLE ; loop_ _publ_author_name _publ_author_address ' Kenji Nomiya ' ; Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan ; ' Satoshi Takahashi ' ; Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan ; ' Ryusuke Noguchi ' ; Department of Materials Science, Kanagawa University Tsuchiya, Hiratsuka, Kanagawa 259-1293, Japan ; #====================================================================== # TEXT _publ_section_abstract ; ; _publ_section_exptl_refinement ; ; _publ_section_comment ; ; _publ_section_references ; ; _publ_section_acknowledgements ; ; _publ_section_table_legends ; ; _publ_section_figure_captions ; ; #====================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'Direct method(SIR92)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 12.958(4) _cell_length_b 15.683(3) _cell_length_c 11.773(2) _cell_angle_alpha 103.87(1) _cell_angle_beta 102.67(2) _cell_angle_gamma 113.47(2) _cell_volume 1993(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.9 _cell_measurement_theta_max 15.0 #------------------------------------------------------------------------------ _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, -z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'cubic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_diffrn 2.620 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 1572.19 _chemical_formula_analytical ? _chemical_formula_sum 'C36 H24 Ag6 N6 O12 S6 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1512.00 _exptl_absorpt_coefficient_mu 3.272 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.836 _exptl_special_details ; The scan width was (1.21+0.30tan\q)\% with an \w scan speed of 8\% per minute . Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #====================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.45 _diffrn_reflns_number 9556 _reflns_number_total 9156 _reflns_number_gt 6172 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.01680 _diffrn_reflns_av_sigmaI/netI 0.056 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 2.51 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.04902 _diffrn_orient_matrix_UB_12 -0.06054 _diffrn_orient_matrix_UB_13 -0.07846 _diffrn_orient_matrix_UB_21 0.00420 _diffrn_orient_matrix_UB_22 -0.04338 _diffrn_orient_matrix_UB_23 0.04885 _diffrn_orient_matrix_UB_31 -0.07529 _diffrn_orient_matrix_UB_32 -0.00547 _diffrn_orient_matrix_UB_33 0.01431 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 72 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 48 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 12 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 24 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 12 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Ag 0 12 -1.085 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #====================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Ag(1) 0.84749(3) 0.01306(3) 0.07417(4) 0.0473(1) 1.000 . Uani d ? Ag(2) 1.02887(3) 0.15118(3) 0.00585(3) 0.0463(1) 1.000 . Uani d ? Ag(3) 0.90341(3) -0.07023(3) -0.21180(4) 0.0482(1) 1.000 . Uani d ? S(1) 0.7461(1) -0.03435(9) -0.1539(1) 0.0392(3) 1.000 . Uani d ? S(2) 1.0987(1) 0.23108(8) 0.2351(1) 0.0381(3) 1.000 . Uani d ? S(3) 1.1634(1) 0.13907(9) -0.1129(1) 0.0402(3) 1.000 . Uani d ? S(4x) 0.5661(2) 0.1452(1) -0.0827(2) 0.0692(6) 0.800 S Uani d ? S(4y) 0.814(1) 0.406(1) 0.149(2) 0.074(4) 0.120 S Uani d ? S(4) 0.5729(2) 0.4074(2) 0.5029(2) 0.0774(7) 0.700 S Uani d ? S(4z) 1.4186(2) 0.5009(1) 0.1159(2) 0.0803(6) 0.950 S Uani d ? S(5) 0.5531(6) 0.3332(5) 0.4148(6) 0.081(2) 0.300 S Uani d ? S(5y2) 0.838(1) 0.455(1) 0.090(1) 0.083(3) 0.230 S Uani d ? S(5y1) 0.875(3) 0.451(3) 0.101(3) 0.13(1) 0.150 S Uani d ? S(5y) 0.454(2) 0.109(1) -0.093(2) 0.139(6) 0.200 S Uani d ? S(5z) 1.404(3) 0.470(2) 0.213(3) 0.08(1) 0.050 S Uani d ? O(1a) 1.1926(4) 0.4088(4) 0.5099(5) 0.094(2) 1.000 . Uani d ? O(1b) 1.3078(4) 0.2692(4) -0.3268(5) 0.095(2) 1.000 . Uani d ? O(1) 0.4925(3) -0.0706(3) -0.3506(4) 0.067(1) 1.000 . Uani d ? O(2a) 1.1191(5) 0.4839(4) 0.4140(7) 0.138(2) 1.000 . Uani d ? O(2b) 1.2613(6) 0.3412(4) -0.1794(5) 0.109(2) 1.000 . Uani d ? O(2) 0.5735(4) -0.0833(4) -0.4900(4) 0.086(1) 1.000 . Uani d ? O(3) 0.6151 0.4251 0.4024 0.123(2) 1.000 . Uiso c ? O(3x) 0.5001 0.0361 -0.1459 0.096(2) 1.000 . Uiso c ? O(3y) 0.7367 0.3951 0.0287 0.108(5) 0.350 S Uiso d ? O(3z1) 1.4819 0.5737 0.2431 0.091(4) 0.500 S Uiso d ? O(3z2) 1.5000 0.5746 0.2717 0.088(7) 0.250 S Uiso d ? O(3z3) 1.4725 0.5952 0.2148 0.057(4) 0.250 S Uiso d ? N(1) 0.8760(3) 0.1551(3) -0.1346(4) 0.046(1) 1.000 . Uani d ? N(1b) 0.9647(4) 0.0337(3) -0.3187(4) 0.046(1) 1.000 . Uani d ? N(1a) 0.8691(3) 0.1484(3) 0.2224(4) 0.042(1) 1.000 . Uani d ? C(1b) 1.1142(5) 0.1814(4) -0.3258(4) 0.045(1) 1.000 . Uani d ? C(1a) 0.9928(4) 0.3150(3) 0.3701(5) 0.045(1) 1.000 . Uani d ? C(1) 0.6915(4) 0.0597(4) -0.3075(4) 0.044(1) 1.000 . Uani d ? C(2b) 1.0732(4) 0.1149(3) -0.2649(4) 0.038(1) 1.000 . Uani d ? C(2a) 0.9768(4) 0.2299(3) 0.2786(4) 0.037(1) 1.000 . Uani d ? C(2) 0.7726(4) 0.0691(3) -0.2000(4) 0.038(1) 1.000 . Uani d ? C(3a) 0.7771(4) 0.1496(4) 0.2554(6) 0.061(2) 1.000 . Uani d ? C(3b) 0.8937(5) 0.0179(5) -0.4328(5) 0.057(2) 1.000 . Uani d ? C(3) 0.8997(5) 0.2315(4) -0.1756(6) 0.063(2) 1.000 . Uani d ? C(4a) 0.7853(5) 0.2288(5) 0.3433(7) 0.071(2) 1.000 . Uani d ? C(4b) 0.9278(6) 0.0799(5) -0.4977(5) 0.066(2) 1.000 . Uani d ? C(4) 0.8224(6) 0.2260(5) -0.2793(7) 0.079(2) 1.000 . Uani d ? C(5a) 0.8945(6) 0.3130(4) 0.4017(6) 0.067(2) 1.000 . Uani d ? C(5b) 1.0389(6) 0.1611(5) -0.4448(5) 0.063(2) 1.000 . Uani d ? C(5) 0.7178(5) 0.1390(5) -0.3472(6) 0.068(2) 1.000 . Uani d ? C(6a) 1.1086(5) 0.4099(4) 0.4311(5) 0.055(2) 1.000 . Uani d ? C(6) 0.5804(5) -0.0386(4) -0.3898(5) 0.054(1) 1.000 . Uani d ? C(6b) 1.2345(6) 0.2723(4) -0.2672(5) 0.057(2) 1.000 . Uani d ? C(6x) 0.500(1) 0.1963(8) -0.1762(9) 0.134(4) 1.000 . Uani d ? C(6y) 0.899(2) 0.380(1) 0.107(1) 0.103(6) 0.500 S Uani d ? C(6z) 1.458(1) 0.4074(8) 0.1163(8) 0.127(4) 1.000 . Uani d ? C(7x) 0.5129(8) 0.1684(6) 0.0434(8) 0.096(3) 1.000 . Uani d ? C(7y) 0.863(2) 0.504(2) 0.224(2) 0.125(9) 0.500 S Uani d ? C(7) 0.6216(8) 0.3298(6) 0.5603(9) 0.103(3) 1.000 . Uani d ? C(7z) 1.2708(7) 0.4348(6) 0.1149(8) 0.104(3) 1.000 . Uani d ? C(8) 0.4164(7) 0.3214(9) 0.4300(9) 0.129(4) 1.000 . Uani d ? H(1) 1.1256 0.5436 0.4000 0.159 1.000 . Uiso c ? H(2) 1.2807 0.3978 -0.1074 0.132 1.000 . Uiso c ? H(3) 0.5671 -0.1202 -0.5732 0.101 1.000 . Uiso c ? H(4) 0.7004 0.0899 0.2161 0.073 1.000 . Uiso c ? H(5) 0.3811 0.3010 0.4883 0.142 1.000 . Uiso c ? H(6) 0.3731 0.3472 0.3861 0.142 1.000 . Uiso c ? H(7) 0.4036 0.2598 0.3678 0.142 1.000 . Uiso c ? H(8) 0.6169 0.3350 0.6399 0.118 1.000 . Uiso c ? H(9) 0.5730 0.2621 0.5036 0.118 1.000 . Uiso c ? H(10) 0.7034 0.3498 0.5651 0.118 1.000 . Uiso c ? H(11) 0.9030 0.3717 0.1847 0.128 1.000 . Uiso c ? H(12) 0.8473 0.3158 0.0408 0.128 1.000 . Uiso c ? H(13) 0.9792 0.4011 0.1022 0.128 1.000 . Uiso c ? H(14) 0.8569 0.4602 0.2717 0.139 1.000 . Uiso c ? H(15) 0.9456 0.5638 0.2763 0.139 1.000 . Uiso c ? H(16) 0.8086 0.5289 0.2331 0.139 1.000 . Uiso c ? H(17) 0.8147 -0.0393 -0.4702 0.068 1.000 . Uiso c ? H(18) 0.8745 0.0668 -0.5788 0.076 1.000 . Uiso c ? H(19) 1.0644 0.2042 -0.4890 0.076 1.000 . Uiso c ? H(20) 0.7167 0.2244 0.3648 0.083 1.000 . Uiso c ? H(21) 0.6632 0.1330 -0.4213 0.078 1.000 . Uiso c ? H(22) 0.9022 0.3701 0.4643 0.081 1.000 . Uiso c ? H(23) 0.9741 0.2916 -0.1315 0.075 1.000 . Uiso c ? H(24) 0.8398 0.2823 -0.3055 0.091 1.000 . Uiso c ? H(25) 1.4589 0.3891 0.1885 0.148 1.000 . Uiso c ? H(26) 1.3967 0.3420 0.0441 0.148 1.000 . Uiso c ? H(27) 1.5323 0.4196 0.1039 0.148 1.000 . Uiso c ? H(28) 0.5486 0.1547 0.1109 0.113 1.000 . Uiso c ? H(29) 0.5326 0.2389 0.0756 0.113 1.000 . Uiso c ? H(30) 0.4272 0.1304 0.0167 0.113 1.000 . Uiso c ? H(31) 1.2725 0.4374 0.1973 0.121 1.000 . Uiso c ? H(32) 1.2232 0.4651 0.0872 0.121 1.000 . Uiso c ? H(33) 1.2329 0.3673 0.0604 0.121 1.000 . Uiso c ? H(34) 0.4664 0.2314 -0.1329 0.147 1.000 . Uiso c ? H(35) 0.5634 0.2466 -0.1945 0.147 1.000 . Uiso c ? H(36) 0.4423 0.1482 -0.2534 0.147 1.000 . Uiso c ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Ag(1) 0.0412(2) 0.0407(2) 0.0456(2) 0.0119(2) 0.0053(2) 0.0152(2) Ag(2) 0.0381(2) 0.0556(2) 0.0347(2) 0.0153(2) 0.0092(1) 0.0153(2) Ag(3) 0.0409(2) 0.0479(2) 0.0580(2) 0.0237(2) 0.0144(2) 0.0211(2) S(1) 0.0343(5) 0.0428(6) 0.0385(6) 0.0182(5) 0.0088(4) 0.0158(5) S(2) 0.0314(5) 0.0383(6) 0.0364(5) 0.0133(5) 0.0094(4) 0.0084(4) S(3) 0.0392(6) 0.0424(6) 0.0374(6) 0.0166(5) 0.0120(5) 0.0183(5) S(4x) 0.0419(9) 0.058(1) 0.096(1) 0.0157(8) 0.027(1) 0.021(1) S(4y) 0.049(7) 0.048(7) 0.09(1) -0.005(6) 0.001(7) 0.048(7) S(4) 0.061(1) 0.073(2) 0.071(1) 0.017(1) 0.015(1) 0.015(1) S(4z) 0.084(1) 0.071(1) 0.076(1) 0.020(1) 0.040(1) 0.030(1) S(5) 0.069(4) 0.085(4) 0.078(4) 0.026(3) 0.023(3) 0.032(3) S(5y2) 0.078(7) 0.110(8) 0.088(6) 0.072(6) 0.012(6) 0.046(6) S(5y1) 0.15(2) 0.21(2) 0.12(2) 0.17(2) 0.05(2) 0.07(2) S(5y) 0.14(1) 0.101(9) 0.17(1) 0.063(9) 0.05(1) 0.04(1) S(5z) 0.06(2) 0.05(2) 0.08(2) 0.02(2) 0.00(2) -0.01(2) O(1a) 0.064(3) 0.081(3) 0.095(4) 0.007(2) -0.004(3) 0.041(3) O(1b) 0.078(3) 0.079(3) 0.109(4) 0.023(3) 0.049(3) 0.014(3) O(1) 0.034(2) 0.065(3) 0.080(3) 0.010(2) 0.006(2) 0.027(2) O(2a) 0.093(4) 0.059(3) 0.199(7) 0.011(3) -0.022(4) 0.055(4) O(2b) 0.141(5) 0.056(3) 0.093(4) 0.014(3) 0.066(4) 0.004(3) O(2) 0.076(3) 0.080(3) 0.057(3) 0.019(3) 0.004(2) 0.001(2) N(1) 0.035(2) 0.043(2) 0.049(2) 0.016(2) 0.003(2) 0.013(2) N(1b) 0.046(2) 0.056(3) 0.037(2) 0.025(2) 0.015(2) 0.016(2) N(1a) 0.030(2) 0.040(2) 0.053(2) 0.014(2) 0.014(2) 0.016(2) C(1b) 0.061(3) 0.045(3) 0.042(3) 0.030(2) 0.023(2) 0.023(2) C(1a) 0.048(3) 0.038(2) 0.049(3) 0.022(2) 0.020(2) 0.012(2) C(1) 0.034(2) 0.049(3) 0.046(3) 0.020(2) 0.007(2) 0.019(2) C(2b) 0.043(2) 0.045(3) 0.036(2) 0.026(2) 0.019(2) 0.018(2) C(2a) 0.038(2) 0.039(2) 0.033(2) 0.018(2) 0.012(2) 0.013(2) C(2) 0.033(2) 0.039(2) 0.039(2) 0.018(2) 0.010(2) 0.011(2) C(3a) 0.033(3) 0.058(3) 0.083(4) 0.015(2) 0.021(3) 0.021(3) C(3b) 0.046(3) 0.074(4) 0.040(3) 0.027(3) 0.009(2) 0.013(3) C(3) 0.048(3) 0.039(3) 0.079(4) 0.013(2) 0.001(3) 0.020(3) C(4a) 0.058(3) 0.064(4) 0.097(5) 0.031(3) 0.046(3) 0.020(3) C(4b) 0.067(4) 0.095(5) 0.044(3) 0.048(4) 0.014(3) 0.030(3) C(4) 0.064(4) 0.055(4) 0.100(5) 0.016(3) -0.002(3) 0.047(4) C(5a) 0.072(4) 0.058(3) 0.078(4) 0.035(3) 0.041(3) 0.014(3) C(5b) 0.088(4) 0.074(4) 0.045(3) 0.047(4) 0.024(3) 0.033(3) C(5) 0.055(3) 0.067(4) 0.075(4) 0.025(3) 0.003(3) 0.039(3) C(6a) 0.058(3) 0.039(3) 0.057(3) 0.022(2) 0.016(3) 0.006(2) C(6) 0.045(3) 0.050(3) 0.049(3) 0.020(2) -0.006(2) 0.016(2) C(6b) 0.079(4) 0.046(3) 0.050(3) 0.024(3) 0.028(3) 0.028(3) C(6x) 0.17(1) 0.121(8) 0.104(7) 0.066(8) 0.032(7) 0.058(6) C(6y) 0.13(1) 0.14(2) 0.030(6) 0.07(1) 0.022(7) 0.021(8) C(6z) 0.159(9) 0.148(9) 0.088(6) 0.097(8) 0.020(6) 0.045(6) C(7x) 0.112(6) 0.088(5) 0.091(5) 0.049(5) 0.043(5) 0.030(5) C(7y) 0.17(2) 0.15(2) 0.10(1) 0.12(2) 0.04(1) 0.04(1) C(7) 0.087(5) 0.090(6) 0.127(7) 0.041(5) 0.027(5) 0.043(5) C(7z) 0.084(5) 0.078(5) 0.108(6) 0.009(4) 0.039(5) 0.014(4) C(8) 0.051(4) 0.18(1) 0.122(7) 0.024(5) 0.022(5) 0.051(7) #====================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen (1967)' _refine_ls_extinction_coef 0.000000126 _refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.' _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 6172 _refine_ls_number_parameters 457 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0398 _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_all 0.0570 _refine_ls_wR_factor_ref 0.0570 _refine_ls_goodness_of_fit_all 1.469 _refine_ls_goodness_of_fit_ref 1.470 _refine_ls_shift/su_max 0.0200 _refine_ls_shift/su_mean 0.0011 _refine_diff_density_min -0.82 _refine_diff_density_max 0.99 #====================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; 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 Ag(1) Ag(2) 2.911(1) 1_555 1_555 yes Ag(1) Ag(3) 2.924(1) 1_555 1_555 yes Ag(1) S(1) 2.490(2) 1_555 1_555 yes Ag(1) S(3) 2.490(2) 1_555 1_555 yes Ag(1) N(1a) 2.273(5) 1_555 1_555 yes Ag(2) Ag(3) 3.1129(8) 1_555 1_555 yes Ag(2) S(2) 2.465(2) 1_555 1_555 yes Ag(2) S(3) 2.497(2) 1_555 1_555 yes Ag(2) N(1) 2.317(5) 1_555 1_555 yes Ag(3) S(1) 2.505(2) 1_555 1_555 yes Ag(3) S(2) 2.459(2) 1_555 1_555 yes Ag(3) N(1b) 2.294(5) 1_555 1_555 yes S(1) C(2) 1.763(6) 1_555 1_555 yes S(2) C(2a) 1.759(5) 1_555 1_555 yes S(3) C(2b) 1.766(5) 1_555 1_555 yes S(4x) S(5y) 1.29(2) 1_555 1_555 yes S(4x) O(3x) 1.468(2) 1_555 1_555 yes S(4x) C(6x) 1.77(1) 1_555 1_555 yes S(4x) C(7x) 1.79(1) 1_555 1_555 yes S(4y) S(5y2) 1.16(3) 1_555 1_555 yes S(4y) S(5y1) 1.17(5) 1_555 1_555 yes S(4y) O(3y) 1.47(2) 1_555 1_555 yes S(4y) C(6y) 1.47(3) 1_555 1_555 yes S(4y) C(7y) 1.36(3) 1_555 1_555 yes S(4y) H(11) 1.48 . . no S(4y) H(14) 1.34 . . no S(4) S(5) 1.251(9) 1_555 1_555 yes S(4) O(3) 1.448(3) 1_555 1_555 yes S(4) C(7) 1.78(1) 1_555 1_555 yes S(4) C(8) 1.78(1) 1_555 1_555 yes S(4z) S(5z) 1.36(5) 1_555 1_555 yes S(4z) O(3z1) 1.454(2) 1_555 1_555 yes S(4z) O(3z2) 1.725(2) 1_555 1_555 yes S(4z) O(3z3) 1.423(2) 1_555 1_555 yes S(4z) C(6z) 1.73(1) 1_555 1_555 yes S(4z) C(7z) 1.77(1) 1_555 1_555 yes S(5) O(3) 1.405(8) 1_555 1_555 yes S(5) C(7) 1.77(1) 1_555 1_555 yes S(5) C(8) 1.76(1) 1_555 1_555 yes S(5y2) S(5y1) 0.49(2) 1_555 1_555 yes S(5y2) O(3y) 1.19(2) 1_555 1_555 yes S(5y2) C(6y) 1.69(3) 1_555 1_555 yes S(5y2) C(7y) 1.48(3) 1_555 1_555 yes S(5y1) O(3y) 1.55(4) 1_555 1_555 yes S(5y1) C(6y) 1.29(4) 1_555 1_555 yes S(5y1) C(7y) 1.56(4) 1_555 1_555 yes S(5y) O(3x) 1.55(2) 1_555 1_555 yes S(5y) C(6x) 1.86(2) 1_555 1_555 yes S(5y) C(7x) 1.49(2) 1_555 1_555 yes S(5y) H(30) 1.41 1_555 1_555 no S(5z) O(3z1) 1.43(4) 1_555 1_555 yes S(5z) O(3z2) 1.47(4) 1_555 1_555 yes S(5z) O(3z3) 1.79(5) 1_555 1_555 yes S(5z) C(6z) 1.77(4) 1_555 1_555 yes S(5z) C(7z) 1.63(4) 1_555 1_555 yes S(5z) H(31) 1.52 1_555 1_555 no O(1a) C(6a) 1.275(8) 1_555 1_555 yes O(1b) C(6b) 1.308(9) 1_555 1_555 yes O(1) C(6) 1.284(8) 1_555 1_555 yes O(2a) C(6a) 1.185(9) 1_555 1_555 yes O(2a) H(1) 0.96 1_555 1_555 no O(2b) C(6b) 1.168(8) 1_555 1_555 yes O(2b) H(2) 0.97 1_555 1_555 no O(2) C(6) 1.183(8) 1_555 1_555 yes O(2) H(3) 0.98 1_555 1_555 no O(3z1) O(3z2) 0.3586(1) 1_555 1_555 yes O(3z1) O(3z3) 0.5555(1) 1_555 1_555 yes O(3z2) O(3z3) 0.8778(2) 1_555 1_555 yes N(1) C(2) 1.348(7) 1_555 1_555 yes N(1) C(3) 1.346(8) 1_555 1_555 yes N(1b) C(2b) 1.341(7) 1_555 1_555 yes N(1b) C(3b) 1.352(7) 1_555 1_555 yes N(1a) C(2a) 1.337(7) 1_555 1_555 yes N(1a) C(3a) 1.338(8) 1_555 1_555 yes C(1b) C(2b) 1.402(7) 1_555 1_555 yes C(1b) C(5b) 1.398(9) 1_555 1_555 yes C(1b) C(6b) 1.492(9) 1_555 1_555 yes C(1a) C(2a) 1.406(7) 1_555 1_555 yes C(1a) C(5a) 1.395(9) 1_555 1_555 yes C(1a) C(6a) 1.489(8) 1_555 1_555 yes C(1) C(2) 1.390(7) 1_555 1_555 yes C(1) C(5) 1.376(9) 1_555 1_555 yes C(1) C(6) 1.514(8) 1_555 1_555 yes C(3a) C(4a) 1.36(1) 1_555 1_555 yes C(3a) H(4) 0.96 1_555 1_555 no C(3b) C(4b) 1.37(1) 1_555 1_555 yes C(3b) H(17) 0.96 1_555 1_555 no C(3) C(4) 1.36(1) 1_555 1_555 yes C(3) H(23) 0.95 1_555 1_555 no C(4a) C(5a) 1.37(1) 1_555 1_555 yes C(4a) H(20) 0.96 1_555 1_555 no C(4b) C(5b) 1.36(1) 1_555 1_555 yes C(4b) H(18) 0.97 1_555 1_555 no C(4) C(5) 1.37(1) 1_555 1_555 yes C(4) H(24) 0.96 1_555 1_555 no C(5a) H(22) 0.97 1_555 1_555 no C(5b) H(19) 0.95 1_555 1_555 no C(5) H(21) 0.95 1_555 1_555 no C(6x) H(34) 0.96 1_555 1_555 no C(6x) H(35) 0.99 1_555 1_555 no C(6x) H(36) 0.94 1_555 1_555 no C(6y) H(11) 0.94 1_555 1_555 no C(6y) H(12) 0.96 1_555 1_555 no C(6y) H(13) 0.97 1_555 1_555 no C(6z) H(25) 0.96 1_555 1_555 no C(6z) H(26) 1.02 1_555 1_555 no C(6z) H(27) 0.95 1_555 1_555 no C(7x) H(28) 0.94 1_555 1_555 no C(7x) H(29) 0.98 1_555 1_555 no C(7x) H(30) 0.96 1_555 1_555 no C(7y) H(14) 0.98 1_555 1_555 no C(7y) H(15) 1.02 1_555 1_555 no C(7y) H(16) 0.95 1_555 1_555 no C(7) H(8) 0.94 1_555 1_555 no C(7) H(9) 0.96 1_555 1_555 no C(7) H(10) 0.96 1_555 1_555 no C(7z) H(31) 0.96 1_555 1_555 no C(7z) H(32) 0.97 1_555 1_555 no C(7z) H(33) 0.95 1_555 1_555 no C(8) H(5) 0.95 1_555 1_555 no C(8) H(6) 0.95 1_555 1_555 no C(8) H(7) 0.99 1_555 1_555 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 Ag(2) Ag(1) Ag(3) 64.48(3) 1_555 1_555 1_555 yes Ag(2) Ag(1) S(1) 76.49(4) 1_555 1_555 1_555 yes Ag(2) Ag(1) S(3) 128.05(4) 1_555 1_555 1_555 yes Ag(2) Ag(1) N(1a) 87.6(1) 1_555 1_555 1_555 yes Ag(3) Ag(1) S(1) 129.14(4) 2_755 2_755 2_755 yes Ag(3) Ag(1) S(3) 75.54(4) 2_755 2_755 2_755 yes Ag(3) Ag(1) N(1a) 87.7(1) 2_755 2_755 2_755 yes S(1) Ag(1) S(3) 108.42(5) 1_555 1_555 1_555 yes S(1) Ag(1) N(1a) 123.1(1) 1_555 1_555 1_555 yes S(3) Ag(1) N(1a) 123.6(1) 2_755 2_755 2_755 yes Ag(1) Ag(2) Ag(3) 57.97(3) 1_555 1_555 1_555 yes Ag(1) Ag(2) S(2) 76.50(4) 1_555 1_555 1_555 yes Ag(1) Ag(2) S(3) 135.70(4) 1_555 1_555 1_555 yes Ag(1) Ag(2) N(1) 88.6(1) 1_555 1_555 1_555 yes Ag(3) Ag(2) S(2) 50.71(4) 2_755 2_755 2_755 yes Ag(3) Ag(2) S(3) 102.21(4) 2_755 2_755 2_755 yes Ag(3) Ag(2) N(1) 146.5(1) 2_755 2_755 2_755 yes S(2) Ag(2) S(3) 124.06(5) 1_555 1_555 1_555 yes S(2) Ag(2) N(1) 124.7(1) 1_555 1_555 1_555 yes S(3) Ag(2) N(1) 103.7(1) 1_555 1_555 1_555 yes Ag(1) Ag(3) Ag(2) 57.54(2) 2_755 2_755 2_755 yes Ag(1) Ag(3) S(1) 133.99(4) 2_755 2_755 2_755 yes Ag(1) Ag(3) S(2) 76.32(4) 2_755 2_755 2_755 yes Ag(1) Ag(3) N(1b) 91.3(1) 2_755 2_755 2_755 yes Ag(2) Ag(3) S(1) 99.17(4) 2_755 2_755 2_755 yes Ag(2) Ag(3) S(2) 50.88(4) 2_755 2_755 2_755 yes Ag(2) Ag(3) N(1b) 148.7(1) 2_755 2_755 2_755 yes S(1) Ag(3) S(2) 121.96(5) 1_555 1_555 1_555 yes S(1) Ag(3) N(1b) 102.0(1) 1_555 1_555 1_555 yes S(2) Ag(3) N(1b) 129.5(1) 2_755 2_755 2_755 yes Ag(1) S(1) Ag(3) 93.70(5) 1_555 1_555 1_555 yes Ag(1) S(1) C(2) 113.4(2) 1_555 1_555 1_555 yes Ag(3) S(1) C(2) 97.8(2) 1_555 1_555 1_555 yes Ag(2) S(2) Ag(3) 78.41(5) 1_555 1_555 1_555 yes Ag(2) S(2) C(2a) 109.1(2) 1_555 1_555 1_555 yes Ag(3) S(2) C(2a) 109.2(2) 2_755 2_755 2_755 yes Ag(1) S(3) Ag(2) 92.02(5) 2_755 2_755 2_755 yes Ag(1) S(3) C(2b) 114.2(2) 2_755 2_755 2_755 yes Ag(2) S(3) C(2b) 100.9(2) 1_555 1_555 1_555 yes S(5y) S(4x) O(3x) 67.9(8) 1_555 1_555 1_555 yes S(5y) S(4x) C(6x) 73(1) 1_555 1_555 1_555 yes S(5y) S(4x) C(7x) 55(1) 1_555 1_555 1_555 yes O(3x) S(4x) C(6x) 107.6(4) 1_555 1_555 1_555 yes O(3x) S(4x) C(7x) 104.2(4) 1_555 1_555 1_555 yes C(6x) S(4x) C(7x) 99.0(6) 1_555 1_555 1_555 yes S(5y2) S(4y) S(5y1) 24.4(9) 1_555 1_555 1_555 yes S(5y2) S(4y) O(3y) 52(1) 1_555 1_555 1_555 yes S(5y2) S(4y) C(6y) 79(2) 1_555 1_555 1_555 yes S(5y2) S(4y) C(7y) 72(2) 1_555 1_555 1_555 yes S(5y2) S(4y) H(11) 111.9 . . . no S(5y2) S(4y) H(14) 113.1 . . . no S(5y1) S(4y) O(3y) 71(2) 1_555 1_555 1_555 yes S(5y1) S(4y) C(6y) 57(2) 1_555 1_555 1_555 yes S(5y1) S(4y) C(7y) 75(2) 1_555 1_555 1_555 yes S(5y1) S(4y) H(11) 87.6 . . . no S(5y1) S(4y) H(14) 109.3 . . . no O(3y) S(4y) C(6y) 99(2) 1_555 1_555 1_555 yes O(3y) S(4y) C(7y) 106(1) 1_555 1_555 1_555 yes O(3y) S(4y) H(11) 133.5 . . . no O(3y) S(4y) H(14) 141.4 . . . no C(6y) S(4y) C(7y) 114(2) 1_555 1_555 1_555 yes C(6y) S(4y) H(11) 37.2 . . . no C(6y) S(4y) H(14) 113.3 . . . no C(7y) S(4y) H(11) 107.8 . . . no C(7y) S(4y) H(14) 42.5 . . . no H(11) S(4y) H(14) 84.1 . . . no S(5) S(4) O(3) 62.2(4) 1_555 1_555 1_555 yes S(5) S(4) C(7) 69.2(5) 1_555 1_555 1_555 yes S(5) S(4) C(8) 68.4(6) 1_555 1_555 1_555 yes O(3) S(4) C(7) 110.5(4) 1_555 1_555 1_555 yes O(3) S(4) C(8) 105.7(4) 1_555 1_555 1_555 yes C(7) S(4) C(8) 98.6(6) 1_555 1_555 1_555 yes S(5z) S(4z) O(3z1) 61(2) 1_555 1_555 1_555 yes S(5z) S(4z) O(3z2) 55(2) 1_555 1_555 1_555 yes S(5z) S(4z) O(3z3) 80(2) 1_555 1_555 1_555 yes S(5z) S(4z) C(6z) 68(2) 1_555 1_555 1_555 yes S(5z) S(4z) C(7z) 61(2) 1_555 1_555 1_555 yes O(3z1) S(4z) O(3z2) 8.52(2) 1_555 1_555 1_555 yes O(3z1) S(4z) O(3z3) 22.23(4) 1_555 1_555 1_555 yes O(3z1) S(4z) C(6z) 104.8(4) 1_555 1_555 1_555 yes O(3z1) S(4z) C(7z) 102.5(4) 1_555 1_555 1_555 yes O(3z2) S(4z) O(3z3) 30.50(5) 1_555 1_555 1_555 yes O(3z2) S(4z) C(6z) 96.3(4) 1_555 1_555 1_555 yes O(3z2) S(4z) C(7z) 103.1(4) 1_555 1_555 1_555 yes O(3z3) S(4z) C(6z) 125.2(4) 1_555 1_555 1_555 yes O(3z3) S(4z) C(7z) 105.7(4) 1_555 1_555 1_555 yes C(6z) S(4z) C(7z) 96.8(6) 1_555 1_555 1_555 yes S(4) S(5) O(3) 65.8(4) 1_555 1_555 1_555 yes S(4) S(5) C(7) 69.5(5) 1_555 1_555 1_555 yes S(4) S(5) C(8) 70.2(6) 1_555 1_555 1_555 yes O(3) S(5) C(7) 113.0(6) 1_555 1_555 1_555 yes O(3) S(5) C(8) 108.8(7) 1_555 1_555 1_555 yes C(7) S(5) C(8) 99.6(7) 1_555 1_555 1_555 yes S(4y) S(5y2) S(5y1) 80(7) 1_555 1_555 1_555 yes S(4y) S(5y2) O(3y) 78(1) 1_555 1_555 1_555 yes S(4y) S(5y2) C(6y) 59(2) 1_555 1_555 1_555 yes S(4y) S(5y2) C(7y) 61(2) 1_555 1_555 1_555 yes S(5y1) S(5y2) O(3y) 131(7) 1_555 1_555 1_555 yes S(5y1) S(5y2) C(6y) 31(7) 1_555 1_555 1_555 yes S(5y1) S(5y2) C(7y) 90(6) 1_555 1_555 1_555 yes O(3y) S(5y2) C(6y) 101(1) 1_555 1_555 1_555 yes O(3y) S(5y2) C(7y) 116(2) 1_555 1_555 1_555 yes C(6y) S(5y2) C(7y) 97(1) 1_555 1_555 1_555 yes S(4y) S(5y1) S(5y2) 76(7) 1_555 1_555 1_555 yes S(4y) S(5y1) O(3y) 64(2) 1_555 1_555 1_555 yes S(4y) S(5y1) C(6y) 73(3) 1_555 1_555 1_555 yes S(4y) S(5y1) C(7y) 58(2) 1_555 1_555 1_555 yes S(5y2) S(5y1) O(3y) 35(6) 1_555 1_555 1_555 yes S(5y2) S(5y1) C(6y) 137(9) 1_555 1_555 1_555 yes S(5y2) S(5y1) C(7y) 72(6) 1_555 1_555 1_555 yes O(3y) S(5y1) C(6y) 104(3) 1_555 1_555 1_555 yes O(3y) S(5y1) C(7y) 93(2) 1_555 1_555 1_555 yes C(6y) S(5y1) C(7y) 113(3) 1_555 1_555 1_555 yes S(4x) S(5y) O(3x) 61.4(8) 1_555 1_555 1_555 yes S(4x) S(5y) C(6x) 65(1) 1_555 1_555 1_555 yes S(4x) S(5y) C(7x) 80(1) 1_555 1_555 1_555 yes S(4x) S(5y) H(30) 118.3 . . . no O(3x) S(5y) C(6x) 100(1) 1_555 1_555 1_555 yes O(3x) S(5y) C(7x) 116(1) 1_555 1_555 1_555 yes O(3x) S(5y) H(30) 131.8 . . . no C(6x) S(5y) C(7x) 107(1) 1_555 1_555 1_555 yes C(6x) S(5y) H(30) 124.5 . . . no C(7x) S(5y) H(30) 38.5 . . . no S(4z) S(5z) O(3z1) 63(2) 1_555 1_555 1_555 yes S(4z) S(5z) O(3z2) 75(3) 1_555 1_555 1_555 yes S(4z) S(5z) O(3z3) 52(2) 1_555 1_555 1_555 yes S(4z) S(5z) C(6z) 66(2) 1_555 1_555 1_555 yes S(4z) S(5z) C(7z) 72(2) 1_555 1_555 1_555 yes S(4z) S(5z) H(31) 105.3 . . . no O(3z1) S(5z) O(3z2) 14.1(4) 1_555 1_555 1_555 yes O(3z1) S(5z) O(3z3) 15.1(6) 1_555 1_555 1_555 yes O(3z1) S(5z) C(6z) 104(3) 1_555 1_555 1_555 yes O(3z1) S(5z) C(7z) 111(3) 1_555 1_555 1_555 yes O(3z1) S(5z) H(31) 118.4 . . . no O(3z2) S(5z) O(3z3) 29.2(9) 1_555 1_555 1_555 yes O(3z2) S(5z) C(6z) 105(3) 1_555 1_555 1_555 yes O(3z2) S(5z) C(7z) 124(3) 1_555 1_555 1_555 yes O(3z2) S(5z) H(31) 124.4 . . . no O(3z3) S(5z) C(6z) 104(3) 1_555 1_555 1_555 yes O(3z3) S(5z) C(7z) 97(3) 1_555 1_555 1_555 yes O(3z3) S(5z) H(31) 109.1 . . . no C(6z) S(5z) C(7z) 101(2) 1_555 1_555 1_555 yes C(6z) S(5z) H(31) 126.2 . . . no C(7z) S(5z) H(31) 35.1 . . . no C(6a) O(2a) H(1) 178.5 . . . no C(6b) O(2b) H(2) 178.1 . . . no C(6) O(2) H(3) 179.4 . . . no S(4) O(3) S(5) 52.0(3) 1_555 1_555 1_555 yes S(4x) O(3x) S(5y) 50.7(7) 1_555 1_555 1_555 yes S(4y) O(3y) S(5y2) 50(1) 1_555 1_555 1_555 yes S(4y) O(3y) S(5y1) 46(2) 1_555 1_555 1_555 yes S(5y2) O(3y) S(5y1) 14(2) 1_555 1_555 1_555 yes S(4z) O(3z1) S(5z) 56(2) 1_555 1_555 1_555 yes S(4z) O(3z1) O(3z2) 134.6(1) 1_555 1_555 1_555 yes S(4z) O(3z1) O(3z3) 75.7(1) 1_555 1_555 1_555 yes S(5z) O(3z1) O(3z2) 90(2) 1_555 1_555 1_555 yes S(5z) O(3z1) O(3z3) 123(2) 1_555 1_555 1_555 yes O(3z2) O(3z1) O(3z3) 146.79(1) 1_555 1_555 1_555 yes S(4z) O(3z2) S(5z) 50(2) 1_555 1_555 1_555 yes S(4z) O(3z2) O(3z1) 36.92(9) 1_555 1_555 1_555 yes S(4z) O(3z2) O(3z3) 55.35(9) 1_555 1_555 1_555 yes S(5z) O(3z2) O(3z1) 76(2) 1_555 1_555 1_555 yes S(5z) O(3z2) O(3z3) 96(2) 1_555 1_555 1_555 yes O(3z1) O(3z2) O(3z3) 20.281(7) 1_555 1_555 1_555 yes S(4z) O(3z3) S(5z) 48(2) 1_555 1_555 1_555 yes S(4z) O(3z3) O(3z1) 82.1(1) 1_555 1_555 1_555 yes S(4z) O(3z3) O(3z2) 94.1(1) 1_555 1_555 1_555 yes S(5z) O(3z3) O(3z1) 42(1) 1_555 1_555 1_555 yes S(5z) O(3z3) O(3z2) 55(1) 1_555 1_555 1_555 yes O(3z1) O(3z3) O(3z2) 12.932(6) 1_555 1_555 1_555 yes Ag(2) N(1) C(2) 118.1(4) 1_555 1_555 1_555 yes Ag(2) N(1) C(3) 120.5(4) 1_555 1_555 1_555 yes C(2) N(1) C(3) 118.8(5) 1_555 1_555 1_555 yes Ag(3) N(1b) C(2b) 119.1(4) 1_555 1_555 1_555 yes Ag(3) N(1b) C(3b) 122.4(4) 1_555 1_555 1_555 yes C(2b) N(1b) C(3b) 118.5(5) 1_555 1_555 1_555 yes Ag(1) N(1a) C(2a) 119.3(4) 1_555 1_555 1_555 yes Ag(1) N(1a) C(3a) 122.1(4) 1_555 1_555 1_555 yes C(2a) N(1a) C(3a) 118.5(5) 1_555 1_555 1_555 yes C(2b) C(1b) C(5b) 118.4(6) 1_555 1_555 1_555 yes C(2b) C(1b) C(6b) 122.0(5) 1_555 1_555 1_555 yes C(5b) C(1b) C(6b) 119.6(6) 1_555 1_555 1_555 yes C(2a) C(1a) C(5a) 118.9(6) 1_555 1_555 1_555 yes C(2a) C(1a) C(6a) 123.3(5) 1_555 1_555 1_555 yes C(5a) C(1a) C(6a) 117.7(5) 1_555 1_555 1_555 yes C(2) C(1) C(5) 119.4(6) 1_555 1_555 1_555 yes C(2) C(1) C(6) 121.9(5) 1_555 1_555 1_555 yes C(5) C(1) C(6) 118.5(5) 1_555 1_555 1_555 yes S(3) C(2b) N(1b) 118.7(4) 1_555 1_555 1_555 yes S(3) C(2b) C(1b) 120.1(4) 1_555 1_555 1_555 yes N(1b) C(2b) C(1b) 121.3(5) 1_555 1_555 1_555 yes S(2) C(2a) N(1a) 119.5(4) 1_555 1_555 1_555 yes S(2) C(2a) C(1a) 119.8(4) 1_555 1_555 1_555 yes N(1a) C(2a) C(1a) 120.7(5) 1_555 1_555 1_555 yes S(1) C(2) N(1) 119.1(4) 1_555 1_555 1_555 yes S(1) C(2) C(1) 120.1(4) 1_555 1_555 1_555 yes N(1) C(2) C(1) 120.6(5) 1_555 1_555 1_555 yes N(1a) C(3a) C(4a) 124.4(6) 1_555 1_555 1_555 yes N(1a) C(3a) H(4) 117.8 . . . no C(4a) C(3a) H(4) 117.8 . . . no N(1b) C(3b) C(4b) 123.4(6) 1_555 1_555 1_555 yes N(1b) C(3b) H(17) 118.4 . . . no C(4b) C(3b) H(17) 118.2 . . . no N(1) C(3) C(4) 122.6(6) 1_555 1_555 1_555 yes N(1) C(3) H(23) 119.3 . . . no C(4) C(3) H(23) 118.1 . . . no C(3a) C(4a) C(5a) 118.2(6) 1_555 1_555 1_555 yes C(3a) C(4a) H(20) 120.5 . . . no C(5a) C(4a) H(20) 121.3 . . . no C(3b) C(4b) C(5b) 118.3(6) 1_555 1_555 1_555 yes C(3b) C(4b) H(18) 121.3 . . . no C(5b) C(4b) H(18) 120.3 . . . no C(3) C(4) C(5) 119.2(6) 1_555 1_555 1_555 yes C(3) C(4) H(24) 121.3 . . . no C(5) C(4) H(24) 119.5 . . . no C(1a) C(5a) C(4a) 119.4(6) 1_555 1_555 1_555 yes C(1a) C(5a) H(22) 121.2 . . . no C(4a) C(5a) H(22) 119.4 . . . no C(1b) C(5b) C(4b) 120.1(6) 1_555 1_555 1_555 yes C(1b) C(5b) H(19) 120.5 . . . no C(4b) C(5b) H(19) 119.4 . . . no C(1) C(5) C(4) 119.4(6) 1_555 1_555 1_555 yes C(1) C(5) H(21) 120.0 . . . no C(4) C(5) H(21) 120.7 . . . no O(1a) C(6a) O(2a) 121.9(7) 1_555 1_555 1_555 yes O(1a) C(6a) C(1a) 116.1(6) 1_555 1_555 1_555 yes O(2a) C(6a) C(1a) 121.8(7) 1_555 1_555 1_555 yes O(1) C(6) O(2) 120.8(6) 1_555 1_555 1_555 yes O(1) C(6) C(1) 118.8(6) 1_555 1_555 1_555 yes O(2) C(6) C(1) 120.3(7) 1_555 1_555 1_555 yes O(1b) C(6b) O(2b) 122.4(7) 1_555 1_555 1_555 yes O(1b) C(6b) C(1b) 113.0(6) 1_555 1_555 1_555 yes O(2b) C(6b) C(1b) 124.6(7) 1_555 1_555 1_555 yes S(4x) C(6x) S(5y) 41.6(7) 1_555 1_555 1_555 yes S(4x) C(6x) H(34) 111.4 . . . no S(4x) C(6x) H(35) 109.6 . . . no S(4x) C(6x) H(36) 112.8 . . . no S(5y) C(6x) H(34) 86.8 . . . no S(5y) C(6x) H(35) 150.9 . . . no S(5y) C(6x) H(36) 92.4 . . . no H(34) C(6x) H(35) 105.7 . . . no H(34) C(6x) H(36) 110.0 . . . no H(35) C(6x) H(36) 107.1 . . . no S(4y) C(6y) S(5y2) 42(1) 1_555 1_555 1_555 yes S(4y) C(6y) S(5y1) 50(2) 1_555 1_555 1_555 yes S(4y) C(6y) H(11) 72.1 . . . no S(4y) C(6y) H(12) 102.6 . . . no S(4y) C(6y) H(13) 148.4 . . . no S(5y2) C(6y) S(5y1) 11(2) 1_555 1_555 1_555 yes S(5y2) C(6y) H(11) 109.7 . . . no S(5y2) C(6y) H(12) 107.1 . . . no S(5y2) C(6y) H(13) 115.7 . . . no S(5y1) C(6y) H(11) 111.0 . . . no S(5y1) C(6y) H(12) 116.0 . . . no S(5y1) C(6y) H(13) 105.3 . . . no H(11) C(6y) H(12) 109.2 . . . no H(11) C(6y) H(13) 108.2 . . . no H(12) C(6y) H(13) 106.8 . . . no S(4z) C(6z) S(5z) 46(2) 1_555 1_555 1_555 yes S(4z) C(6z) H(25) 114.8 . . . no S(4z) C(6z) H(26) 111.1 . . . no S(4z) C(6z) H(27) 115.0 . . . no S(5z) C(6z) H(25) 69.5 . . . no S(5z) C(6z) H(26) 117.9 . . . no S(5z) C(6z) H(27) 138.3 . . . no H(25) C(6z) H(26) 103.1 . . . no H(25) C(6z) H(27) 108.2 . . . no H(26) C(6z) H(27) 103.4 . . . no S(4x) C(7x) S(5y) 45.4(9) 1_555 1_555 1_555 yes S(4x) C(7x) H(28) 112.0 . . . no S(4x) C(7x) H(29) 110.1 . . . no S(4x) C(7x) H(30) 111.7 . . . no S(5y) C(7x) H(28) 131.4 . . . no S(5y) C(7x) H(29) 120.7 . . . no S(5y) C(7x) H(30) 66.4 . . . no H(28) C(7x) H(29) 107.2 . . . no H(28) C(7x) H(30) 109.3 . . . no H(29) C(7x) H(30) 106.2 . . . no S(4y) C(7y) S(5y2) 48(1) 1_555 1_555 1_555 yes S(4y) C(7y) S(5y1) 47(2) 1_555 1_555 1_555 yes S(4y) C(7y) H(14) 67.5 . . . no S(4y) C(7y) H(15) 139.5 . . . no S(4y) C(7y) H(16) 116.5 . . . no S(5y2) C(7y) S(5y1) 18.4(8) 1_555 1_555 1_555 yes S(5y2) C(7y) H(14) 114.2 . . . no S(5y2) C(7y) H(15) 118.1 . . . no S(5y2) C(7y) H(16) 110.2 . . . no S(5y1) C(7y) H(14) 105.7 . . . no S(5y1) C(7y) H(15) 106.5 . . . no S(5y1) C(7y) H(16) 128.5 . . . no H(14) C(7y) H(15) 101.9 . . . no H(14) C(7y) H(16) 107.3 . . . no H(15) C(7y) H(16) 104.0 . . . no S(4) C(7) S(5) 41.3(4) 1_555 1_555 1_555 yes S(4) C(7) H(8) 110.6 . . . no S(4) C(7) H(9) 109.6 . . . no S(4) C(7) H(10) 109.2 . . . no S(5) C(7) H(8) 143.5 . . . no S(5) C(7) H(9) 73.2 . . . no S(5) C(7) H(10) 103.4 . . . no H(8) C(7) H(9) 110.0 . . . no H(8) C(7) H(10) 109.5 . . . no H(9) C(7) H(10) 108.0 . . . no S(4z) C(7z) S(5z) 47(2) 1_555 1_555 1_555 yes S(4z) C(7z) H(31) 110.5 . . . no S(4z) C(7z) H(32) 109.9 . . . no S(4z) C(7z) H(33) 111.0 . . . no S(5z) C(7z) H(31) 66.2 . . . no S(5z) C(7z) H(32) 138.1 . . . no S(5z) C(7z) H(33) 112.6 . . . no H(31) C(7z) H(32) 107.6 . . . no H(31) C(7z) H(33) 109.3 . . . no H(32) C(7z) H(33) 108.5 . . . no S(4) C(8) S(5) 41.4(3) 1_555 1_555 1_555 yes S(4) C(8) H(5) 112.2 . . . no S(4) C(8) H(6) 112.3 . . . no S(4) C(8) H(7) 110.2 . . . no S(5) C(8) H(5) 129.3 . . . no S(5) C(8) H(6) 120.6 . . . no S(5) C(8) H(7) 69.1 . . . no H(5) C(8) H(6) 109.3 . . . no H(5) C(8) H(7) 106.1 . . . no H(6) C(8) H(7) 106.5 . . . no #------------------------------------------------------------------------------ #============================================================================== # End of CIF #====================================================================== data_B001664K_H[Au(Hmna)2]_ #====================================================================== _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution 'Direct method(SIR92)' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 15.554(3) _cell_length_b 15.5541 _cell_length_c 31.260(5) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 6549(1) _cell_formula_units_Z 16 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 10.6 _cell_measurement_theta_max 13.9 #------------------------------------------------------------------------------ _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 c' _symmetry_Int_Tables_number 167 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -y, -x,1/2+z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' ' +x, +x-y,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' -x+y, +y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x, -y, -z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' ' +y, -x+y, -z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' ' +x-y, +x, -z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' ' +y, +x,1/2-z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' ' -x, -x+y,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' ' +x-y, -y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' '2/3+x,1/3+y,1/3+z' '1/3+x,2/3+y,2/3+z' ' +x, +y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -y, +x-y, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x+y, -x, +z' '2/3-y,1/3-x,5/6+z' '1/3-y,2/3-x,1/6+z' ' -y, -x,1/2+z' '2/3+x,1/3+x-y,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' +x, +x-y,1/2+z' '2/3-x+y,1/3+y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x+y, +y,1/2+z' '2/3-x,1/3-y,1/3-z' '1/3-x,2/3-y,2/3-z' ' -x, -y, -z' '2/3+y,1/3-x+y,1/3-z' '1/3+y,2/3-x+y,2/3-z' ' +y, -x+y, -z' '2/3+x-y,1/3+x,1/3-z' '1/3+x-y,2/3+x,2/3-z' ' +x-y, +x, -z' '2/3+y,1/3+x,5/6-z' '1/3+y,2/3+x,1/6-z' ' +y, +x,1/2-z' '2/3-x,1/3-x+y,5/6-z' '1/3-x,2/3-x+y,1/6-z' ' -x, -x+y,1/2-z' '2/3+x-y,1/3-y,5/6-z' '1/3+x-y,2/3-y,1/6-z' ' +x-y, -y,1/2-z' '1/3+x,2/3+y,2/3+z' ' +x, +y, +z' '2/3+x,1/3+y,1/3+z' '1/3-y,2/3+x-y,2/3+z' ' -y, +x-y, +z' '2/3-y,1/3+x-y,1/3+z' '1/3-x+y,2/3-x,2/3+z' ' -x+y, -x, +z' '2/3-x+y,1/3-x,1/3+z' '1/3-y,2/3-x,1/6+z' ' -y, -x, +z' '2/3-y,1/3-x,5/6+z' '1/3+x,2/3+x-y,1/6+z' ' +x, +x-y, +z' '2/3+x,1/3+x-y,5/6+z' '1/3-x+y,2/3+y,1/6+z' ' -x+y, +y, +z' '2/3-x+y,1/3+y,5/6+z' '1/3-x,2/3-y,2/3-z' ' -x, -y, -z' '2/3-x,1/3-y,1/3-z' '1/3+y,2/3-x+y,2/3-z' ' +y, -x+y, -z' '2/3+y,1/3-x+y,1/3-z' '1/3+x-y,2/3+x,2/3-z' ' +x-y, +x, -z' '2/3+x-y,1/3+x,1/3-z' '1/3+y,2/3+x,1/6-z' ' +y, +x, -z' '2/3+y,1/3+x,5/6-z' '1/3-x,2/3-x+y,1/6-z' ' -x, -x+y, -z' '2/3-x,1/3-x+y,5/6-z' '1/3+x-y,2/3-y,1/6-z' ' +x-y, -y, -z' '2/3+x-y,1/3-y,5/6-z' #------------------------------------------------------------------------------ _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'needle' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_diffrn 2.054 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 506.30 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H9 Au N2 O4 S2 ' _chemical_formula_moiety 'C12 H9 Au N2 O4 S2 ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 3808.00 _exptl_absorpt_coefficient_mu 9.285 _exptl_absorpt_correction_type ; \y scans (North,Phillips & Matthews, 1968) ; _exptl_absorpt_correction_T_max 0.997 _exptl_absorpt_correction_T_min 0.564 _exptl_special_details ; The scan width was (1.21+0.30tan\q)\% with an \w scan speed of 4\% per minute (up to 6 scans to achieve I/\s(I) > 10). Stationary background counts were recorded at each end of the scan, and the scan time:background time ratio was 2:1. ; #====================================================================== # EXPERIMENTAL DATA _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device 'Rigaku AFC5S' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -0.45 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 2 -4 9 4 -2 9 3 -3 6 _diffrn_reflns_number 3585 _reflns_number_total 1861 _reflns_number_gt 931 _reflns_threshold_expression I>2.00\s(I) _diffrn_reflns_av_R_equivalents 0.06940 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 2.62 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.04336 _diffrn_orient_matrix_UB_12 -0.03041 _diffrn_orient_matrix_UB_13 -0.00159 _diffrn_orient_matrix_UB_21 0.06024 _diffrn_orient_matrix_UB_22 0.06769 _diffrn_orient_matrix_UB_23 0.00033 _diffrn_orient_matrix_UB_31 0.00153 _diffrn_orient_matrix_UB_32 -0.00221 _diffrn_orient_matrix_UB_33 0.03195 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 192 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; H 0 144 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N 0 32 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; O 0 64 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; S 0 32 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Au 0 16 -2.688 8.798 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #====================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Au(1) 0.86299(4) 0.0000 0.2500 0.0417(2) 0.500 ST Uani d ? S(1) 0.9225(2) 0.1207(2) 0.30125(8) 0.0425(7) 1.000 . Uani d ? O(1) 0.9337(6) 0.3117(6) 0.3823(2) 0.060(3) 1.000 . Uani d ? O(2) 1.0668(5) 0.3256(6) 0.3498(2) 0.050(2) 1.000 . Uani d ? N(1) 0.8514(6) 0.2051(6) 0.2464(2) 0.038(2) 1.000 . Uani d ? C(2) 0.9001(6) 0.2125(7) 0.2837(3) 0.030(2) 1.000 . Uani d ? C(3) 0.9286(7) 0.2986(7) 0.3080(3) 0.035(3) 1.000 . Uani d ? C(4) 0.9064(9) 0.3680(8) 0.2938(3) 0.052(4) 1.000 . Uani d ? C(5) 0.858(1) 0.3576(9) 0.2549(4) 0.063(4) 1.000 . Uani d ? C(6) 0.8307(8) 0.2735(8) 0.2323(3) 0.048(3) 1.000 . Uani d ? C(7) 0.9833(8) 0.3126(8) 0.3499(3) 0.040(3) 1.000 . Uani d ? H(1) 0.8314 0.1481 0.2301 0.048 1.000 . Uiso c ? H(4) 0.9229 0.4237 0.3125 0.067 1.000 . Uiso c ? H(5) 0.8469 0.4080 0.2463 0.079 1.000 . Uiso c ? H(6) 0.7969 0.2651 0.2057 0.058 1.000 . Uiso c ? H(11) 0.9621 0.3206 0.4100 0.072 0.500 S Uiso d ? loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Au(1) 0.0485(3) 0.0360(3) 0.0364(3) 0.0180 -0.0036(1) -0.0072 S(1) 0.053(2) 0.038(1) 0.034(1) 0.021(1) -0.008(1) -0.004(1) O(1) 0.056(5) 0.086(6) 0.027(4) 0.028(5) -0.010(4) -0.010(4) O(2) 0.050(5) 0.070(6) 0.030(4) 0.030(4) -0.015(3) -0.009(4) N(1) 0.038(5) 0.043(5) 0.029(4) 0.017(4) -0.006(4) -0.009(4) C(2) 0.021(5) 0.033(6) 0.026(4) 0.006(4) 0.001(4) 0.002(4) C(3) 0.033(5) 0.046(6) 0.023(4) 0.018(5) -0.007(4) -0.008(4) C(4) 0.075(9) 0.050(7) 0.032(5) 0.033(7) -0.017(6) -0.016(5) C(5) 0.090(9) 0.069(9) 0.052(7) 0.057(8) -0.024(6) -0.026(7) C(6) 0.057(7) 0.058(8) 0.031(5) 0.028(7) -0.010(5) -0.002(5) C(7) 0.044(7) 0.037(6) 0.032(5) 0.014(5) -0.011(5) -0.006(4) #====================================================================== # REFINEMENT DATA _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00016|Fo|^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 931 _refine_ls_number_parameters 96 _refine_ls_number_restraints 0 _refine_ls_number_constraints 2 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0380 _refine_ls_wR_factor_all 0.0380 _refine_ls_wR_factor_ref 0.0380 _refine_ls_goodness_of_fit_all 1.222 _refine_ls_goodness_of_fit_ref 1.220 _refine_ls_shift/su_max 0.0100 _refine_ls_shift/su_mean 0.0024 _refine_diff_density_min -1.13 _refine_diff_density_max 1.31 #====================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ? ; 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 Au(1) S(1) 2.283(3) 1_555 1_555 yes Au(1) S(1) 2.283(3) 1_555 1_555 yes S(1) C(2) 1.72(1) 1_555 1_555 yes O(1) C(7) 1.27(1) 1_555 1_555 yes O(1) H(11) 0.95 1_555 1_555 no O(2) C(7) 1.21(1) 1_555 1_555 yes N(1) C(2) 1.36(1) 1_555 1_555 yes N(1) C(6) 1.33(1) 1_555 1_555 yes N(1) H(1) 0.93 1_555 1_555 no C(2) C(3) 1.40(1) 1_555 1_555 yes C(3) C(4) 1.36(1) 1_555 1_555 yes C(3) C(7) 1.52(1) 1_555 1_555 yes C(4) C(5) 1.39(2) 1_555 1_555 yes C(4) H(4) 0.97 1_555 1_555 no C(5) C(6) 1.35(2) 1_555 1_555 yes C(5) H(5) 0.93 1_555 1_555 no C(6) H(6) 0.96 1_555 1_555 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 S(1) Au(1) S(1) 179.3(2) 1_555 1_555 1_555 yes Au(1) S(1) C(2) 107.0(3) 1_555 1_555 1_555 yes C(7) O(1) H(11) 119.4 . . . no C(2) N(1) C(6) 124.1(9) 1_555 1_555 1_555 yes C(2) N(1) H(1) 117.2 . . . no C(6) N(1) H(1) 118.7 . . . no S(1) C(2) N(1) 122.4(8) 1_555 1_555 1_555 yes S(1) C(2) C(3) 121.5(7) 1_555 1_555 1_555 yes N(1) C(2) C(3) 116.1(9) 1_555 1_555 1_555 yes C(2) C(3) C(4) 119.8(9) 1_555 1_555 1_555 yes C(2) C(3) C(7) 119(1) 1_555 1_555 1_555 yes C(4) C(3) C(7) 121(1) 1_555 1_555 1_555 yes C(3) C(4) C(5) 122(1) 1_555 1_555 1_555 yes C(3) C(4) H(4) 117.1 . . . no C(5) C(4) H(4) 121.1 . . . no C(4) C(5) C(6) 117(1) 1_555 1_555 1_555 yes C(4) C(5) H(5) 118.3 . . . no C(6) C(5) H(5) 124.3 . . . no N(1) C(6) C(5) 121(1) 1_555 1_555 1_555 yes N(1) C(6) H(6) 121.0 . . . no C(5) C(6) H(6) 118.2 . . . no O(1) C(7) O(2) 127(1) 1_555 1_555 1_555 yes O(1) C(7) C(3) 113(1) 1_555 1_555 1_555 yes O(2) C(7) C(3) 120(1) 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ #====================================================================== # End of CIF #======================================================================