# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry, 1999 # CCDC Number: 186/1531 data_[Ag3(tmmp)4](ClO4)3(C3H6O) #------------------------------------------------------------------------------ _audit_creation_date 'Mon Apr 12 18:54:43 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'Rigaku/AFC Diffractometer Control' _computing_cell_refinement 'Rigaku/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution MITHRIL90 _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 1733.83 _chemical_formula_analytical ? _chemical_formula_sum 'C39 H58 Ag3 Cl3 N4 O13 S16 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 15.743(4) _cell_length_b 15.694(3) _cell_length_c 13.584(2) _cell_angle_alpha 73.46(1) _cell_angle_beta 79.01(2) _cell_angle_gamma 84.68(2) _cell_volume 3155(1) _cell_formula_units_Z 2 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 14.1 _cell_measurement_theta_max 15.8 #------------------------------------------------------------------------------ _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 #------------------------------------------------------------------------------ _exptl_crystal_description 'plate' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.100 _exptl_crystal_density_diffrn 1.824 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1744.00 _exptl_absorpt_coefficient_mu 1.633 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North, Phillips & Mathews, 1968)' _exptl_absorpt_correction_T_min 0.843 _exptl_absorpt_correction_T_max 0.998 _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku rotating anode' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_count 150 _diffrn_standards_decay_% -1.38 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l -3 3 2 -2 2 1 -3 0 2 _diffrn_reflns_number 15045 _reflns_number_total 14514 _reflns_number_gt 6690 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.159 _diffrn_reflns_av_sigmaI/netI 0.174 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.01 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 -0.06016 _diffrn_orient_matrix_UB_12 0.00153 _diffrn_orient_matrix_UB_13 -0.01444 _diffrn_orient_matrix_UB_21 -0.01017 _diffrn_orient_matrix_UB_22 -0.05866 _diffrn_orient_matrix_UB_23 0.05322 _diffrn_orient_matrix_UB_31 -0.02171 _diffrn_orient_matrix_UB_32 0.03135 _diffrn_orient_matrix_UB_33 0.05510 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.09991(6) 0.22124(7) -0.70218(6) 0.0810(3) Uani 1.00 d . . . Ag(2) Ag 0.24590(5) 0.09087(5) -0.25389(6) 0.0679(3) Uani 1.00 d . . . Ag(3) Ag 0.37538(5) 0.58408(6) -0.75627(6) 0.0707(3) Uani 1.00 d . . . Cl(1) Cl 0.0262(2) 0.5184(2) -0.2719(2) 0.0686(8) Uani 1.00 d . . . Cl(2) Cl 0.3667(2) 0.8578(2) -0.2703(2) 0.0681(8) Uani 1.00 d . . . Cl(3) Cl 0.2670(2) 0.8067(2) -0.7492(2) 0.0648(8) Uani 1.00 d . . . S(1) S 0.1137(1) 0.2229(2) -0.5190(2) 0.0460(6) Uani 1.00 d . . . S(2) S 0.2857(1) 0.1215(1) -0.4538(2) 0.0463(6) Uani 1.00 d . . . S(3) S 0.4348(2) 0.4260(2) -0.5095(2) 0.0612(8) Uani 1.00 d . . . S(4) S 0.2760(1) 0.5389(1) -0.5766(2) 0.0468(6) Uani 1.00 d . . . S(5) S -0.0317(2) 0.2158(2) -0.8054(2) 0.0669(9) Uani 1.00 d . . . S(6) S 0.1031(2) 0.0579(2) -0.7294(2) 0.0626(8) Uani 1.00 d . . . S(7) S 0.1363(1) -0.0048(2) -1.1152(2) 0.0506(7) Uani 1.00 d . . . S(8) S 0.0238(2) 0.1641(2) -1.1835(2) 0.0607(8) Uani 1.00 d . . . S(9) S 0.2828(2) 0.2447(2) -0.2331(2) 0.0568(7) Uani 1.00 d . . . S(10) S 0.3786(2) 0.0648(3) -0.1240(2) 0.087(1) Uani 1.00 d . . . S(11) S 0.3072(2) 0.1691(2) 0.2378(2) 0.0747(10) Uani 1.00 d . . . S(12) S 0.1954(2) 0.3271(2) 0.1303(2) 0.0695(9) Uani 1.00 d . . . S(13) S 0.4980(2) 0.6840(2) -0.8613(2) 0.0607(8) Uani 1.00 d . . . S(14) S 0.6079(2) 0.5317(2) -0.7463(2) 0.0747(10) Uani 1.00 d . . . S(15) S 0.7145(2) 0.4268(4) -1.0986(3) 0.139(2) Uani 1.00 d . . . S(16) S 0.6083(2) 0.5879(2) -1.2208(2) 0.0722(9) Uani 1.00 d . . . O(1) O 0.0233(8) 0.4650(7) -0.1716(7) 0.145(4) Uani 1.00 d . . . O(2) O 0.0247(8) 0.4699(7) -0.3413(7) 0.139(4) Uani 1.00 d . . . O(3) O -0.0338(8) 0.5873(8) -0.2779(8) 0.191(5) Uani 1.00 d . . . O(4) O 0.1061(8) 0.5559(10) -0.300(1) 0.219(7) Uani 1.00 d . . . O(5) O 0.4269(8) 0.8819(10) -0.226(1) 0.208(7) Uani 1.00 d . . . O(6) O 0.3316(8) 0.7792(6) -0.2054(9) 0.175(5) Uani 1.00 d . . . O(7) O 0.2976(6) 0.9243(5) -0.2845(6) 0.100(3) Uani 1.00 d . . . O(8) O 0.4048(7) 0.8436(7) -0.3643(7) 0.142(4) Uani 1.00 d . . . O(9) O 0.3298(7) 0.7699(8) -0.6860(8) 0.149(5) Uani 1.00 d . . . O(10) O 0.1846(5) 0.8167(6) -0.6860(7) 0.104(3) Uani 1.00 d . . . O(11) O 0.2925(6) 0.8886(5) -0.8193(8) 0.119(4) Uani 1.00 d . . . O(12) O 0.2607(5) 0.7457(6) -0.8070(7) 0.103(3) Uani 1.00 d . . . O(13) O 0.0749(6) 0.8456(6) -0.4560(6) 0.088(3) Uani 1.00 d . . . N(1) N 0.1992(5) 0.3781(6) -0.5510(6) 0.066(3) Uani 1.00 d . . . N(2) N 0.0090(4) 0.1819(5) -0.9916(5) 0.046(2) Uani 1.00 d . . . N(3) N 0.2464(5) 0.2712(6) -0.0437(6) 0.064(3) Uani 1.00 d . . . N(4) N 0.5568(6) 0.6243(7) -1.0332(7) 0.084(3) Uani 1.00 d . . . C(1) C 0.2034(5) 0.2848(5) -0.5231(6) 0.037(2) Uani 1.00 d . . . C(2) C 0.2789(5) 0.2403(5) -0.4942(5) 0.038(2) Uani 1.00 d . . . C(3) C 0.3476(4) 0.2818(4) -0.4917(5) 0.026(2) Uani 1.00 d . . . C(4) C 0.3449(5) 0.3692(6) -0.5148(6) 0.049(3) Uani 1.00 d . . . C(5) C 0.2723(5) 0.4228(5) -0.5460(6) 0.042(2) Uani 1.00 d . . . C(6) C 0.0234(6) 0.2879(7) -0.4723(8) 0.068(3) Uani 1.00 d . . . C(7) C 0.4010(7) 0.0991(7) -0.4669(9) 0.075(3) Uani 1.00 d . . . C(8) C 0.5045(7) 0.3367(8) -0.4537(9) 0.079(4) Uani 1.00 d . . . C(9) C 0.1681(6) 0.5775(7) -0.5912(10) 0.086(4) Uani 1.00 d . . . C(10) C 0.0250(5) 0.1582(6) -0.8937(6) 0.047(3) Uani 1.00 d . . . C(11) C 0.0816(5) 0.0871(6) -0.8578(6) 0.046(3) Uani 1.00 d . . . C(12) C 0.1193(5) 0.0382(6) -0.9249(7) 0.049(3) Uani 1.00 d . . . C(13) C 0.0991(5) 0.0595(6) -1.0256(6) 0.042(2) Uani 1.00 d . . . C(14) C 0.0454(5) 0.1343(6) -1.0559(6) 0.042(2) Uani 1.00 d . . . C(15) C -0.0884(8) 0.3044(8) -0.883(1) 0.089(4) Uani 1.00 d . . . C(16) C 0.0105(8) -0.0038(7) -0.6588(8) 0.078(4) Uani 1.00 d . . . C(17) C 0.1972(6) -0.0958(6) -1.0453(8) 0.065(3) Uani 1.00 d . . . C(18) C -0.0450(7) 0.2619(7) -1.1871(8) 0.073(3) Uani 1.00 d . . . C(19) C 0.2861(6) 0.2163(7) -0.0974(7) 0.055(3) Uani 1.00 d . . . C(20) C 0.3327(6) 0.1407(7) -0.0528(7) 0.058(3) Uani 1.00 d . . . C(21) C 0.3371(5) 0.1261(7) 0.0504(7) 0.056(3) Uani 1.00 d . . . C(22) C 0.2998(6) 0.1812(7) 0.1070(7) 0.060(3) Uani 1.00 d . . . C(23) C 0.2501(6) 0.2553(7) 0.0582(7) 0.059(3) Uani 1.00 d . . . C(24) C 0.2010(7) 0.3310(7) -0.2504(8) 0.076(4) Uani 1.00 d . . . C(25a) C 0.431(2) 0.002(2) -0.042(2) 0.10(1) Uani 0.45 d P . . C(25b) C 0.4744(9) 0.103(1) -0.203(1) 0.112(7) Uani 0.84 d P . . C(26) C 0.3577(9) 0.0609(9) 0.2753(9) 0.101(5) Uani 1.00 d . . . C(27) C 0.1319(9) 0.3978(9) 0.040(1) 0.106(5) Uani 1.00 d . . . C(28) C 0.5582(7) 0.6107(8) -0.9296(8) 0.073(4) Uani 1.00 d . . . C(29) C 0.6091(6) 0.5412(8) -0.8782(9) 0.067(4) Uani 1.00 d . . . C(30) C 0.6536(5) 0.4897(7) -0.9327(8) 0.060(3) Uani 1.00 d . . . C(31) C 0.6527(6) 0.4984(9) -1.0315(10) 0.078(4) Uani 1.00 d . . . C(32) C 0.6044(6) 0.5691(9) -1.0862(9) 0.072(4) Uani 1.00 d . . . C(33) C 0.4520(8) 0.7678(9) -0.9608(10) 0.103(5) Uani 1.00 d . . . C(34) C 0.6806(9) 0.4371(10) -0.710(1) 0.114(6) Uani 1.00 d . . . C(35a) C 0.751(2) 0.356(2) -1.015(2) 0.16(1) Uani 0.71 d P . . C(35b) C 0.811(1) 0.448(2) -1.149(2) 0.103(10) Uani 0.54 d P . . C(36) C 0.5203(7) 0.6670(8) -1.249(1) 0.090(4) Uani 1.00 d . . . C(37) C 0.1508(8) 0.8402(8) -0.4586(7) 0.068(4) Uani 1.00 d . . . C(38) C 0.1986(9) 0.7531(9) -0.422(1) 0.102(5) Uani 1.00 d . . . C(39) C 0.2070(10) 0.9195(9) -0.499(1) 0.118(6) Uani 1.00 d . . . H(1) H 0.3998 0.2473 -0.4725 0.0319 Uiso 1.00 calc . . . H(2) H 0.0280 0.2938 -0.4055 0.0775 Uiso 1.00 calc . . . H(3) H 0.0217 0.3468 -0.5195 0.0775 Uiso 1.00 calc . . . H(4) H -0.0298 0.2612 -0.4670 0.0775 Uiso 1.00 calc . . . H(5) H 0.4138 0.0370 -0.4475 0.0891 Uiso 1.00 calc . . . H(6) H 0.4279 0.1236 -0.5379 0.0891 Uiso 1.00 calc . . . H(7) H 0.4246 0.1261 -0.4239 0.0891 Uiso 1.00 calc . . . H(8) H 0.4763 0.3022 -0.3856 0.0948 Uiso 1.00 calc . . . H(9) H 0.5182 0.2951 -0.4961 0.0948 Uiso 1.00 calc . . . H(10) H 0.5569 0.3562 -0.4456 0.0948 Uiso 1.00 calc . . . H(11) H 0.1618 0.6399 -0.6086 0.0984 Uiso 1.00 calc . . . H(12) H 0.1509 0.5578 -0.6464 0.0984 Uiso 1.00 calc . . . H(13) H 0.1280 0.5526 -0.5287 0.0984 Uiso 1.00 calc . . . H(14) H 0.1605 -0.0116 -0.9032 0.0603 Uiso 1.00 calc . . . H(15) H -0.0474 0.3416 -0.9376 0.1023 Uiso 1.00 calc . . . H(16) H -0.1259 0.2822 -0.9165 0.1023 Uiso 1.00 calc . . . H(17) H -0.1205 0.3404 -0.8429 0.1023 Uiso 1.00 calc . . . H(18) H -0.0430 0.0328 -0.6672 0.0908 Uiso 1.00 calc . . . H(19) H 0.0049 -0.0544 -0.6836 0.0908 Uiso 1.00 calc . . . H(20) H 0.0112 -0.0244 -0.5859 0.0908 Uiso 1.00 calc . . . H(21) H 0.1616 -0.1293 -0.9840 0.0785 Uiso 1.00 calc . . . H(22) H 0.2197 -0.1351 -1.0880 0.0785 Uiso 1.00 calc . . . H(23) H 0.2448 -0.0753 -1.0256 0.0785 Uiso 1.00 calc . . . H(24) H -0.0160 0.3076 -1.1731 0.0857 Uiso 1.00 calc . . . H(25) H -0.0617 0.2861 -1.2543 0.0857 Uiso 1.00 calc . . . H(26) H -0.0967 0.2496 -1.1362 0.0857 Uiso 1.00 calc . . . H(27) H 0.3695 0.0724 0.0843 0.0677 Uiso 1.00 calc . . . H(28) H 0.2139 0.3812 -0.2293 0.0887 Uiso 1.00 calc . . . H(29) H 0.1922 0.3523 -0.3215 0.0887 Uiso 1.00 calc . . . H(30) H 0.1452 0.3107 -0.2088 0.0887 Uiso 1.00 calc . . . H(31) H 0.3208 0.0177 0.2676 0.1160 Uiso 1.00 calc . . . H(32) H 0.4117 0.0578 0.2323 0.1160 Uiso 1.00 calc . . . H(33) H 0.3641 0.0461 0.3461 0.1160 Uiso 1.00 calc . . . H(34) H 0.0987 0.4404 0.0698 0.1259 Uiso 1.00 calc . . . H(35) H 0.1691 0.4275 -0.0223 0.1259 Uiso 1.00 calc . . . H(36) H 0.0939 0.3625 0.0220 0.1259 Uiso 1.00 calc . . . H(37) H 0.6912 0.4418 -0.8978 0.0761 Uiso 1.00 calc . . . H(38) H 0.4968 0.7993 -1.0130 0.1180 Uiso 1.00 calc . . . H(39) H 0.4161 0.7429 -0.9924 0.1180 Uiso 1.00 calc . . . H(40) H 0.4175 0.8116 -0.9302 0.1180 Uiso 1.00 calc . . . H(41) H 0.6868 0.4252 -0.6394 0.1304 Uiso 1.00 calc . . . H(42) H 0.6621 0.3862 -0.7225 0.1304 Uiso 1.00 calc . . . H(43) H 0.7382 0.4500 -0.7524 0.1304 Uiso 1.00 calc . . . H(44) H 0.5268 0.7216 -1.2338 0.1068 Uiso 1.00 calc . . . H(45) H 0.5164 0.6828 -1.3237 0.1068 Uiso 1.00 calc . . . H(46) H 0.4653 0.6442 -1.2123 0.1068 Uiso 1.00 calc . . . H(47) H 0.1780 0.7252 -0.3515 0.1179 Uiso 1.00 calc . . . H(48) H 0.1919 0.7141 -0.4634 0.1179 Uiso 1.00 calc . . . H(49) H 0.2599 0.7614 -0.4309 0.1179 Uiso 1.00 calc . . . H(50) H 0.2682 0.9004 -0.4955 0.1345 Uiso 1.00 calc . . . H(51) H 0.2048 0.9479 -0.5705 0.1345 Uiso 1.00 calc . . . H(52) H 0.1918 0.9606 -0.4594 0.1345 Uiso 1.00 calc . . . 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) 0.0941(7) 0.1029(7) 0.0543(5) -0.0298(6) -0.0081(4) -0.0300(5) Ag(2) 0.0837(6) 0.0672(5) 0.0429(4) -0.0257(4) 0.0066(4) -0.0039(4) Ag(3) 0.0661(5) 0.0799(6) 0.0590(5) -0.0252(4) 0.0132(4) -0.0167(4) Cl(1) 0.071(2) 0.063(2) 0.065(2) -0.002(1) -0.011(1) -0.008(1) Cl(2) 0.072(2) 0.063(2) 0.059(2) 0.011(1) -0.008(1) -0.008(1) Cl(3) 0.068(2) 0.059(2) 0.063(2) 0.004(1) -0.010(1) -0.013(1) S(1) 0.040(1) 0.053(1) 0.043(1) -0.014(1) -0.0085(9) -0.006(1) S(2) 0.049(1) 0.041(1) 0.043(1) -0.006(1) -0.0045(10) -0.0035(10) S(3) 0.052(1) 0.056(2) 0.073(2) -0.019(1) -0.025(1) 0.000(1) S(4) 0.049(1) 0.045(1) 0.041(1) -0.007(1) -0.0021(9) -0.0046(10) S(5) 0.061(2) 0.079(2) 0.066(2) 0.004(1) -0.006(1) -0.033(1) S(6) 0.075(2) 0.076(2) 0.043(1) -0.001(1) -0.023(1) -0.016(1) S(7) 0.048(1) 0.054(1) 0.044(1) -0.009(1) 0.0037(10) -0.011(1) S(8) 0.072(2) 0.064(2) 0.042(1) 0.001(1) -0.016(1) -0.004(1) S(9) 0.061(1) 0.064(2) 0.043(1) -0.010(1) -0.006(1) -0.010(1) S(10) 0.062(2) 0.139(3) 0.071(2) 0.018(2) -0.017(1) -0.049(2) S(11) 0.077(2) 0.097(2) 0.057(2) -0.012(2) -0.013(1) -0.027(2) S(12) 0.069(2) 0.080(2) 0.057(2) -0.018(1) 0.001(1) -0.016(1) S(13) 0.051(1) 0.076(2) 0.055(1) -0.014(1) 0.003(1) -0.023(1) S(14) 0.067(2) 0.087(2) 0.073(2) -0.002(2) -0.009(1) -0.030(2) S(15) 0.060(2) 0.270(6) 0.147(4) 0.046(3) -0.030(2) -0.162(4) S(16) 0.067(2) 0.088(2) 0.067(2) -0.006(2) 0.006(1) -0.040(2) O(1) 0.23(1) 0.118(8) 0.072(6) 0.036(8) -0.034(7) -0.007(6) O(2) 0.22(1) 0.120(8) 0.088(7) -0.028(8) -0.034(7) -0.037(6) O(3) 0.22(1) 0.19(1) 0.111(8) 0.15(1) -0.010(8) -0.021(8) O(4) 0.14(1) 0.21(1) 0.29(2) -0.11(1) -0.02(1) -0.02(1) O(5) 0.16(1) 0.21(1) 0.34(2) 0.01(1) -0.15(1) -0.15(1) O(6) 0.17(1) 0.084(7) 0.18(1) 0.009(7) 0.068(9) 0.039(7) O(7) 0.131(7) 0.068(5) 0.087(6) 0.047(5) -0.019(5) -0.012(4) O(8) 0.141(9) 0.17(1) 0.088(7) 0.060(8) 0.009(6) -0.031(7) O(9) 0.119(8) 0.18(1) 0.128(8) 0.020(8) -0.069(7) 0.010(8) O(10) 0.082(6) 0.104(7) 0.117(7) 0.003(5) 0.018(5) -0.044(6) O(11) 0.142(8) 0.058(5) 0.132(8) -0.021(5) 0.002(6) -0.001(5) O(12) 0.099(6) 0.100(6) 0.115(7) -0.021(5) 0.019(5) -0.058(6) O(13) 0.091(6) 0.107(7) 0.062(5) -0.021(5) -0.019(4) -0.009(4) N(1) 0.070(6) 0.070(6) 0.051(5) -0.008(5) -0.009(4) -0.006(4) N(2) 0.038(4) 0.056(5) 0.041(4) -0.012(3) -0.003(3) -0.010(4) N(3) 0.055(5) 0.076(6) 0.060(5) -0.025(4) 0.009(4) -0.023(5) N(4) 0.071(6) 0.101(8) 0.083(7) -0.038(6) 0.018(5) -0.038(6) C(1) 0.036(4) 0.033(5) 0.040(4) -0.006(4) -0.005(3) -0.005(4) C(2) 0.045(5) 0.041(5) 0.024(4) -0.005(4) -0.004(3) -0.001(3) C(3) 0.029(4) 0.021(4) 0.024(3) 0.002(3) -0.011(3) 0.004(3) C(4) 0.033(5) 0.071(7) 0.040(5) -0.002(4) -0.008(4) -0.006(4) C(5) 0.047(5) 0.038(5) 0.039(4) -0.013(4) -0.002(4) -0.006(4) C(6) 0.042(5) 0.094(8) 0.068(6) -0.016(5) 0.007(5) -0.028(6) C(7) 0.058(6) 0.054(6) 0.095(8) 0.003(5) -0.001(6) 0.000(6) C(8) 0.059(7) 0.085(8) 0.096(8) -0.007(6) -0.038(6) -0.012(7) C(9) 0.050(6) 0.049(6) 0.121(10) 0.007(5) 0.020(6) 0.009(6) C(10) 0.043(5) 0.052(6) 0.044(5) -0.011(4) -0.004(4) -0.011(4) C(11) 0.044(5) 0.055(6) 0.040(5) -0.004(4) -0.008(4) -0.013(4) C(12) 0.039(5) 0.053(6) 0.051(5) -0.010(4) -0.009(4) -0.004(4) C(13) 0.034(4) 0.051(5) 0.039(4) -0.007(4) -0.004(3) -0.010(4) C(14) 0.038(5) 0.042(5) 0.040(5) -0.011(4) -0.007(4) -0.001(4) C(15) 0.090(9) 0.074(8) 0.114(10) 0.021(7) -0.016(7) -0.050(8) C(16) 0.099(9) 0.073(8) 0.057(6) -0.016(7) -0.003(6) -0.010(6) C(17) 0.060(6) 0.057(6) 0.065(6) -0.003(5) 0.009(5) -0.008(5) C(18) 0.069(7) 0.072(7) 0.059(6) 0.016(6) -0.018(5) 0.008(5) C(19) 0.052(6) 0.075(7) 0.042(5) -0.023(5) 0.005(4) -0.025(5) C(20) 0.047(5) 0.076(7) 0.051(6) -0.015(5) -0.003(4) -0.019(5) C(21) 0.035(5) 0.088(7) 0.046(5) -0.001(5) -0.008(4) -0.021(5) C(22) 0.051(6) 0.083(8) 0.043(5) -0.027(6) 0.003(4) -0.011(5) C(23) 0.052(6) 0.082(7) 0.045(5) -0.030(5) 0.002(4) -0.019(5) C(24) 0.079(7) 0.068(7) 0.074(7) -0.004(6) -0.008(6) -0.011(6) C(25a) 0.10(2) 0.06(2) 0.13(3) 0.02(2) -0.04(2) 0.02(2) C(25b) 0.062(10) 0.13(2) 0.13(2) -0.032(9) 0.031(9) -0.05(1) C(26) 0.13(1) 0.095(10) 0.074(8) -0.013(9) -0.027(8) -0.014(7) C(27) 0.10(1) 0.11(1) 0.087(9) 0.015(8) -0.011(8) -0.001(8) C(28) 0.057(6) 0.109(10) 0.058(7) -0.036(7) 0.023(5) -0.043(7) C(29) 0.041(6) 0.087(8) 0.081(7) -0.029(6) 0.005(5) -0.035(7) C(30) 0.027(5) 0.095(8) 0.075(7) -0.007(5) 0.002(4) -0.057(6) C(31) 0.036(6) 0.13(1) 0.092(9) -0.028(6) 0.012(5) -0.072(8) C(32) 0.040(6) 0.113(10) 0.080(8) -0.025(6) 0.018(5) -0.064(8) C(33) 0.069(8) 0.12(1) 0.091(9) -0.011(7) -0.005(7) 0.017(8) C(34) 0.11(1) 0.11(1) 0.13(1) -0.003(9) -0.044(10) -0.037(10) C(35a) 0.15(2) 0.15(2) 0.17(3) 0.09(2) -0.11(2) -0.03(2) C(35b) 0.06(2) 0.13(2) 0.11(2) -0.01(1) 0.02(1) -0.04(2) C(36) 0.071(8) 0.081(9) 0.12(1) 0.002(7) -0.002(7) -0.044(8) C(37) 0.088(8) 0.080(8) 0.037(5) -0.008(7) -0.026(6) -0.006(5) C(38) 0.13(1) 0.089(10) 0.093(10) -0.010(9) -0.030(8) -0.019(8) C(39) 0.13(1) 0.09(1) 0.12(1) -0.050(9) -0.054(10) 0.018(8) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on 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 calculated 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. thus the refinement was done using all reflections. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factor based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + 0.00360(Fo^2^)^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 14514 _refine_ls_number_parameters 725 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1985 _refine_ls_R_factor_gt 0.0836 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.2085 _refine_ls_wR_factor_gt 0.1754 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.242 _refine_ls_shift/su_max 0.1940 _refine_ls_shift/su_mean 0.0060 _refine_diff_density_min -2.39 _refine_diff_density_max 1.80 #------------------------------------------------------------------------------ _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) S(1) 2.546(2) 1_555 1_555 yes Ag(1) S(5) 2.734(3) 1_555 1_555 yes Ag(1) S(6) 2.687(3) 1_555 1_555 yes Ag(1) S(12) 2.684(3) 1_555 1_554 yes Ag(2) S(2) 2.582(2) 1_555 1_555 yes Ag(2) S(7) 2.533(2) 1_555 1_556 yes Ag(2) S(9) 2.638(3) 1_555 1_555 yes Ag(3) S(4) 2.583(2) 1_555 1_555 yes Ag(3) S(13) 2.542(3) 1_555 1_555 yes Ag(3) S(15) 2.687(3) 1_555 2_663 yes Ag(3) S(16) 2.787(3) 1_555 2_663 yes Cl(1) O(1) 1.377(9) 1_555 1_555 yes Cl(1) O(2) 1.375(9) 1_555 1_555 yes Cl(1) O(3) 1.363(9) 1_555 1_555 yes Cl(1) O(4) 1.38(1) 1_555 1_555 yes Cl(2) O(5) 1.344(10) 1_555 1_555 yes Cl(2) O(6) 1.387(9) 1_555 1_555 yes Cl(2) O(7) 1.437(8) 1_555 1_555 yes Cl(2) O(8) 1.373(9) 1_555 1_555 yes Cl(3) O(9) 1.408(9) 1_555 1_555 yes Cl(3) O(10) 1.435(8) 1_555 1_555 yes Cl(3) O(11) 1.404(8) 1_555 1_555 yes Cl(3) O(12) 1.421(8) 1_555 1_555 yes S(1) C(1) 1.772(8) 1_555 1_555 yes S(1) C(6) 1.795(10) 1_555 1_555 yes S(2) C(2) 1.787(8) 1_555 1_555 yes S(2) C(7) 1.80(1) 1_555 1_555 yes S(3) C(4) 1.765(9) 1_555 1_555 yes S(3) C(8) 1.78(1) 1_555 1_555 yes S(4) C(5) 1.755(8) 1_555 1_555 yes S(4) C(9) 1.78(1) 1_555 1_555 yes S(5) C(10) 1.763(9) 1_555 1_555 yes S(5) C(15) 1.77(1) 1_555 1_555 yes S(6) C(11) 1.764(8) 1_555 1_555 yes S(6) C(16) 1.78(1) 1_555 1_555 yes S(7) C(13) 1.778(8) 1_555 1_555 yes S(7) C(17) 1.78(1) 1_555 1_555 yes S(8) C(14) 1.753(8) 1_555 1_555 yes S(8) C(18) 1.79(1) 1_555 1_555 yes S(9) C(19) 1.779(9) 1_555 1_555 yes S(9) C(24) 1.78(1) 1_555 1_555 yes S(10) C(20) 1.762(10) 1_555 1_555 yes S(10) C(25a) 1.57(2) 1_555 1_555 yes S(10) C(25b) 1.73(1) 1_555 1_555 yes S(11) C(22) 1.757(9) 1_555 1_555 yes S(11) C(26) 1.78(1) 1_555 1_555 yes S(12) C(23) 1.76(1) 1_555 1_555 yes S(12) C(27) 1.79(1) 1_555 1_555 yes S(13) C(28) 1.78(1) 1_555 1_555 yes S(13) C(33) 1.81(1) 1_555 1_555 yes S(14) C(29) 1.75(1) 1_555 1_555 yes S(14) C(34) 1.80(1) 1_555 1_555 yes S(15) C(31) 1.76(1) 1_555 1_555 yes S(15) C(35a) 1.51(2) 1_555 1_555 yes S(15) C(35b) 1.56(2) 1_555 1_555 yes S(16) C(32) 1.76(1) 1_555 1_555 yes S(16) C(36) 1.80(1) 1_555 1_555 yes O(13) C(37) 1.18(1) 1_555 1_555 yes N(1) C(1) 1.40(1) 1_555 1_555 yes N(1) C(5) 1.42(1) 1_555 1_555 yes N(2) C(10) 1.34(1) 1_555 1_555 yes N(2) C(14) 1.322(10) 1_555 1_555 yes N(3) C(19) 1.32(1) 1_555 1_555 yes N(3) C(23) 1.35(1) 1_555 1_555 yes N(4) C(28) 1.37(1) 1_555 1_555 yes N(4) C(32) 1.36(1) 1_555 1_555 yes C(1) C(2) 1.39(1) 1_555 1_555 yes C(2) C(3) 1.323(10) 1_555 1_555 yes C(3) C(4) 1.32(1) 1_555 1_555 yes C(4) C(5) 1.41(1) 1_555 1_555 yes C(10) C(11) 1.40(1) 1_555 1_555 yes C(11) C(12) 1.37(1) 1_555 1_555 yes C(12) C(13) 1.40(1) 1_555 1_555 yes C(13) C(14) 1.39(1) 1_555 1_555 yes C(19) C(20) 1.38(1) 1_555 1_555 yes C(20) C(21) 1.37(1) 1_555 1_555 yes C(21) C(22) 1.34(1) 1_555 1_555 yes C(22) C(23) 1.41(1) 1_555 1_555 yes C(28) C(29) 1.39(2) 1_555 1_555 yes C(29) C(30) 1.32(1) 1_555 1_555 yes C(30) C(31) 1.31(1) 1_555 1_555 yes C(31) C(32) 1.40(2) 1_555 1_555 yes C(37) C(38) 1.50(2) 1_555 1_555 yes C(37) C(39) 1.50(2) 1_555 1_555 yes #------------------------------------------------------------------------------ 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) Ag(1) S(5) 136.61(8) 1_555 1_555 1_555 yes S(1) Ag(1) S(6) 114.48(8) 1_555 1_555 1_555 yes S(1) Ag(1) S(12) 120.58(8) 1_555 1_555 1_554 yes S(5) Ag(1) S(6) 71.82(8) 1_555 1_555 1_555 yes S(5) Ag(1) S(12) 93.98(9) 1_555 1_555 1_554 yes S(6) Ag(1) S(12) 108.90(9) 1_555 1_555 1_554 yes S(2) Ag(2) S(7) 134.04(8) 1_555 1_555 1_556 yes S(2) Ag(2) S(9) 99.91(7) 1_555 1_555 1_555 yes S(7) Ag(2) S(9) 119.37(8) 1_556 1_555 1_555 yes S(4) Ag(3) S(13) 143.38(8) 1_555 1_555 1_555 yes S(4) Ag(3) S(15) 108.0(1) 1_555 1_555 2_663 yes S(4) Ag(3) S(16) 93.77(8) 1_555 1_555 2_663 yes S(13) Ag(3) S(15) 103.3(1) 1_555 1_555 2_663 yes S(13) Ag(3) S(16) 114.74(8) 1_555 1_555 2_663 yes S(15) Ag(3) S(16) 69.8(1) 2_663 1_555 2_663 yes O(1) Cl(1) O(2) 112.0(6) 1_555 1_555 1_555 yes O(1) Cl(1) O(3) 112.3(7) 1_555 1_555 1_555 yes O(1) Cl(1) O(4) 105.7(9) 1_555 1_555 1_555 yes O(2) Cl(1) O(3) 114.0(8) 1_555 1_555 1_555 yes O(2) Cl(1) O(4) 105.7(8) 1_555 1_555 1_555 yes O(3) Cl(1) O(4) 106.3(9) 1_555 1_555 1_555 yes O(5) Cl(2) O(6) 109.1(10) 1_555 1_555 1_555 yes O(5) Cl(2) O(7) 111.2(7) 1_555 1_555 1_555 yes O(5) Cl(2) O(8) 109.4(9) 1_555 1_555 1_555 yes O(6) Cl(2) O(7) 108.1(6) 1_555 1_555 1_555 yes O(6) Cl(2) O(8) 108.8(7) 1_555 1_555 1_555 yes O(7) Cl(2) O(8) 110.2(5) 1_555 1_555 1_555 yes O(9) Cl(3) O(10) 110.4(6) 1_555 1_555 1_555 yes O(9) Cl(3) O(11) 111.0(7) 1_555 1_555 1_555 yes O(9) Cl(3) O(12) 106.5(7) 1_555 1_555 1_555 yes O(10) Cl(3) O(11) 110.7(6) 1_555 1_555 1_555 yes O(10) Cl(3) O(12) 109.3(5) 1_555 1_555 1_555 yes O(11) Cl(3) O(12) 108.8(6) 1_555 1_555 1_555 yes Ag(1) S(1) C(1) 110.4(3) 1_555 1_555 1_555 yes Ag(1) S(1) C(6) 107.8(3) 1_555 1_555 1_555 yes C(1) S(1) C(6) 102.7(4) 1_555 1_555 1_555 yes Ag(2) S(2) C(2) 101.2(2) 1_555 1_555 1_555 yes Ag(2) S(2) C(7) 99.9(4) 1_555 1_555 1_555 yes C(2) S(2) C(7) 101.8(4) 1_555 1_555 1_555 yes C(4) S(3) C(8) 101.9(5) 1_555 1_555 1_555 yes Ag(3) S(4) C(5) 104.9(3) 1_555 1_555 1_555 yes Ag(3) S(4) C(9) 109.1(4) 1_555 1_555 1_555 yes C(5) S(4) C(9) 104.1(5) 1_555 1_555 1_555 yes Ag(1) S(5) C(10) 98.4(3) 1_555 1_555 1_555 yes Ag(1) S(5) C(15) 129.4(4) 1_555 1_555 1_555 yes C(10) S(5) C(15) 104.5(5) 1_555 1_555 1_555 yes Ag(1) S(6) C(11) 99.3(3) 1_555 1_555 1_555 yes Ag(1) S(6) C(16) 113.5(4) 1_555 1_555 1_555 yes C(11) S(6) C(16) 101.5(5) 1_555 1_555 1_555 yes Ag(2) S(7) C(13) 104.4(3) 1_554 1_555 1_555 yes Ag(2) S(7) C(17) 105.8(3) 1_554 1_555 1_555 yes C(13) S(7) C(17) 104.3(4) 1_555 1_555 1_555 yes C(14) S(8) C(18) 102.4(4) 1_555 1_555 1_555 yes Ag(2) S(9) C(19) 101.0(3) 1_555 1_555 1_555 yes Ag(2) S(9) C(24) 116.5(4) 1_555 1_555 1_555 yes C(19) S(9) C(24) 103.9(5) 1_555 1_555 1_555 yes C(20) S(10) C(25a) 98(1) 1_555 1_555 1_555 yes C(20) S(10) C(25b) 110.2(7) 1_555 1_555 1_555 yes C(25a) S(10) C(25b) 90(1) 1_555 1_555 1_555 yes C(22) S(11) C(26) 102.6(6) 1_555 1_555 1_555 yes Ag(1) S(12) C(23) 105.2(3) 1_556 1_555 1_555 yes Ag(1) S(12) C(27) 113.4(5) 1_556 1_555 1_555 yes C(23) S(12) C(27) 101.9(6) 1_555 1_555 1_555 yes Ag(3) S(13) C(28) 99.4(3) 1_555 1_555 1_555 yes Ag(3) S(13) C(33) 106.2(4) 1_555 1_555 1_555 yes C(28) S(13) C(33) 104.0(6) 1_555 1_555 1_555 yes C(29) S(14) C(34) 102.3(6) 1_555 1_555 1_555 yes Ag(3) S(15) C(31) 106.0(4) 2_663 1_555 1_555 yes Ag(3) S(15) C(35a) 131(1) 2_663 1_555 1_555 yes Ag(3) S(15) C(35b) 110.3(10) 2_663 1_555 1_555 yes C(31) S(15) C(35a) 104(1) 1_555 1_555 1_555 yes C(31) S(15) C(35b) 119(1) 1_555 1_555 1_555 yes C(35a) S(15) C(35b) 85(1) 1_555 1_555 1_555 yes Ag(3) S(16) C(32) 102.6(4) 2_663 1_555 1_555 yes Ag(3) S(16) C(36) 126.3(4) 2_663 1_555 1_555 yes C(32) S(16) C(36) 103.8(6) 1_555 1_555 1_555 yes C(1) N(1) C(5) 118.3(8) 1_555 1_555 1_555 yes C(10) N(2) C(14) 119.1(8) 1_555 1_555 1_555 yes C(19) N(3) C(23) 120.7(9) 1_555 1_555 1_555 yes C(28) N(4) C(32) 120(1) 1_555 1_555 1_555 yes S(1) C(1) N(1) 121.8(6) 1_555 1_555 1_555 yes S(1) C(1) C(2) 119.4(6) 1_555 1_555 1_555 yes N(1) C(1) C(2) 118.8(7) 1_555 1_555 1_555 yes S(2) C(2) C(1) 120.3(6) 1_555 1_555 1_555 yes S(2) C(2) C(3) 116.7(6) 1_555 1_555 1_555 yes C(1) C(2) C(3) 123.0(7) 1_555 1_555 1_555 yes C(2) C(3) C(4) 119.7(7) 1_555 1_555 1_555 yes C(2) C(3) H(1) 119.8(7) 1_555 1_555 1_555 no C(4) C(3) H(1) 120.5(7) 1_555 1_555 1_555 no S(3) C(4) C(3) 120.6(6) 1_555 1_555 1_555 yes S(3) C(4) C(5) 116.3(7) 1_555 1_555 1_555 yes C(3) C(4) C(5) 123.2(8) 1_555 1_555 1_555 yes S(4) C(5) N(1) 123.5(7) 1_555 1_555 1_555 yes S(4) C(5) C(4) 119.5(6) 1_555 1_555 1_555 yes N(1) C(5) C(4) 117.0(7) 1_555 1_555 1_555 yes S(1) C(6) H(2) 110.7(8) 1_555 1_555 1_555 no S(1) C(6) H(3) 110.3(7) 1_555 1_555 1_555 no S(1) C(6) H(4) 110.8(8) 1_555 1_555 1_555 no H(2) C(6) H(3) 107.9(10) 1_555 1_555 1_555 no H(2) C(6) H(4) 108.8(9) 1_555 1_555 1_555 no H(3) C(6) H(4) 108(1) 1_555 1_555 1_555 no S(2) C(7) H(5) 110.5(8) 1_555 1_555 1_555 no S(2) C(7) H(6) 109.8(8) 1_555 1_555 1_555 no S(2) C(7) H(7) 110.1(8) 1_555 1_555 1_555 no H(5) C(7) H(6) 108(1) 1_555 1_555 1_555 no H(5) C(7) H(7) 109(1) 1_555 1_555 1_555 no H(6) C(7) H(7) 108.2(10) 1_555 1_555 1_555 no S(3) C(8) H(8) 110.9(8) 1_555 1_555 1_555 no S(3) C(8) H(9) 111.0(8) 1_555 1_555 1_555 no S(3) C(8) H(10) 112.8(9) 1_555 1_555 1_555 no H(8) C(8) H(9) 105(1) 1_555 1_555 1_555 no H(8) C(8) H(10) 108(1) 1_555 1_555 1_555 no H(9) C(8) H(10) 108(1) 1_555 1_555 1_555 no S(4) C(9) H(11) 112.2(9) 1_555 1_555 1_555 no S(4) C(9) H(12) 110.1(8) 1_555 1_555 1_555 no S(4) C(9) H(13) 111.0(9) 1_555 1_555 1_555 no H(11) C(9) H(12) 107(1) 1_555 1_555 1_555 no H(11) C(9) H(13) 109(1) 1_555 1_555 1_555 no H(12) C(9) H(13) 106(1) 1_555 1_555 1_555 no S(5) C(10) N(2) 118.6(7) 1_555 1_555 1_555 yes S(5) C(10) C(11) 118.9(6) 1_555 1_555 1_555 yes N(2) C(10) C(11) 122.4(8) 1_555 1_555 1_555 yes S(6) C(11) C(10) 121.8(6) 1_555 1_555 1_555 yes S(6) C(11) C(12) 120.0(7) 1_555 1_555 1_555 yes C(10) C(11) C(12) 118.1(8) 1_555 1_555 1_555 yes C(11) C(12) C(13) 119.7(8) 1_555 1_555 1_555 yes C(11) C(12) H(14) 120.6(9) 1_555 1_555 1_555 no C(13) C(12) H(14) 119.7(9) 1_555 1_555 1_555 no S(7) C(13) C(12) 123.8(7) 1_555 1_555 1_555 yes S(7) C(13) C(14) 118.4(6) 1_555 1_555 1_555 yes C(12) C(13) C(14) 117.8(7) 1_555 1_555 1_555 yes S(8) C(14) N(2) 119.3(6) 1_555 1_555 1_555 yes S(8) C(14) C(13) 118.1(6) 1_555 1_555 1_555 yes N(2) C(14) C(13) 122.6(7) 1_555 1_555 1_555 yes S(5) C(15) H(15) 109.7(9) 1_555 1_555 1_555 no S(5) C(15) H(16) 110.7(9) 1_555 1_555 1_555 no S(5) C(15) H(17) 111(1) 1_555 1_555 1_555 no H(15) C(15) H(16) 106(1) 1_555 1_555 1_555 no H(15) C(15) H(17) 108(1) 1_555 1_555 1_555 no H(16) C(15) H(17) 109(1) 1_555 1_555 1_555 no S(6) C(16) H(18) 111.0(8) 1_555 1_555 1_555 no S(6) C(16) H(19) 112.0(8) 1_555 1_555 1_555 no S(6) C(16) H(20) 112.7(9) 1_555 1_555 1_555 no H(18) C(16) H(19) 105(1) 1_555 1_555 1_555 no H(18) C(16) H(20) 106(1) 1_555 1_555 1_555 no H(19) C(16) H(20) 108(1) 1_555 1_555 1_555 no S(7) C(17) H(21) 110.8(8) 1_555 1_555 1_555 no S(7) C(17) H(22) 110.3(8) 1_555 1_555 1_555 no S(7) C(17) H(23) 110.9(8) 1_555 1_555 1_555 no H(21) C(17) H(22) 107.9(9) 1_555 1_555 1_555 no H(21) C(17) H(23) 108(1) 1_555 1_555 1_555 no H(22) C(17) H(23) 108.0(9) 1_555 1_555 1_555 no S(8) C(18) H(24) 111.1(8) 1_555 1_555 1_555 no S(8) C(18) H(25) 111.3(8) 1_555 1_555 1_555 no S(8) C(18) H(26) 111.4(8) 1_555 1_555 1_555 no H(24) C(18) H(25) 107.3(10) 1_555 1_555 1_555 no H(24) C(18) H(26) 107(1) 1_555 1_555 1_555 no H(25) C(18) H(26) 107.9(10) 1_555 1_555 1_555 no S(9) C(19) N(3) 118.0(8) 1_555 1_555 1_555 yes S(9) C(19) C(20) 119.6(7) 1_555 1_555 1_555 yes N(3) C(19) C(20) 122.3(8) 1_555 1_555 1_555 yes S(10) C(20) C(19) 121.3(7) 1_555 1_555 1_555 yes S(10) C(20) C(21) 122.3(8) 1_555 1_555 1_555 yes C(19) C(20) C(21) 116.3(9) 1_555 1_555 1_555 yes C(20) C(21) C(22) 123.3(10) 1_555 1_555 1_555 yes C(20) C(21) H(27) 118.0(9) 1_555 1_555 1_555 no C(22) C(21) H(27) 118.7(9) 1_555 1_555 1_555 no S(11) C(22) C(21) 125.5(9) 1_555 1_555 1_555 yes S(11) C(22) C(23) 116.8(8) 1_555 1_555 1_555 yes C(21) C(22) C(23) 117.7(9) 1_555 1_555 1_555 yes S(12) C(23) N(3) 120.7(9) 1_555 1_555 1_555 yes S(12) C(23) C(22) 119.8(7) 1_555 1_555 1_555 yes N(3) C(23) C(22) 119.5(9) 1_555 1_555 1_555 yes S(9) C(24) H(28) 112.3(9) 1_555 1_555 1_555 no S(9) C(24) H(29) 112.4(8) 1_555 1_555 1_555 no S(9) C(24) H(30) 111.5(8) 1_555 1_555 1_555 no H(28) C(24) H(29) 107(1) 1_555 1_555 1_555 no H(28) C(24) H(30) 106(1) 1_555 1_555 1_555 no H(29) C(24) H(30) 106(1) 1_555 1_555 1_555 no S(11) C(26) H(31) 108(1) 1_555 1_555 1_555 no S(11) C(26) H(32) 110(1) 1_555 1_555 1_555 no S(11) C(26) H(33) 110(1) 1_555 1_555 1_555 no H(31) C(26) H(32) 108(1) 1_555 1_555 1_555 no H(31) C(26) H(33) 107(1) 1_555 1_555 1_555 no H(32) C(26) H(33) 110(1) 1_555 1_555 1_555 no S(12) C(27) H(34) 110(1) 1_555 1_555 1_555 no S(12) C(27) H(35) 109(1) 1_555 1_555 1_555 no S(12) C(27) H(36) 109(1) 1_555 1_555 1_555 no H(34) C(27) H(35) 109(1) 1_555 1_555 1_555 no H(34) C(27) H(36) 109(1) 1_555 1_555 1_555 no H(35) C(27) H(36) 108(1) 1_555 1_555 1_555 no S(13) C(28) N(4) 120(1) 1_555 1_555 1_555 yes S(13) C(28) C(29) 119.8(8) 1_555 1_555 1_555 yes N(4) C(28) C(29) 120.1(10) 1_555 1_555 1_555 yes S(14) C(29) C(28) 116.2(8) 1_555 1_555 1_555 yes S(14) C(29) C(30) 126(1) 1_555 1_555 1_555 yes C(28) C(29) C(30) 117(1) 1_555 1_555 1_555 yes C(29) C(30) C(31) 124(1) 1_555 1_555 1_555 yes C(29) C(30) H(37) 118(1) 1_555 1_555 1_555 no C(31) C(30) H(37) 117.0(10) 1_555 1_555 1_555 no S(15) C(31) C(30) 121(1) 1_555 1_555 1_555 yes S(15) C(31) C(32) 118.9(9) 1_555 1_555 1_555 yes C(30) C(31) C(32) 119(1) 1_555 1_555 1_555 yes S(16) C(32) N(4) 121(1) 1_555 1_555 1_555 yes S(16) C(32) C(31) 120.4(8) 1_555 1_555 1_555 yes N(4) C(32) C(31) 118(1) 1_555 1_555 1_555 yes S(13) C(33) H(38) 110.7(9) 1_555 1_555 1_555 no S(13) C(33) H(39) 111(1) 1_555 1_555 1_555 no S(13) C(33) H(40) 109.9(10) 1_555 1_555 1_555 no H(38) C(33) H(39) 109(1) 1_555 1_555 1_555 no H(38) C(33) H(40) 106(1) 1_555 1_555 1_555 no H(39) C(33) H(40) 108(1) 1_555 1_555 1_555 no S(14) C(34) H(41) 111(1) 1_555 1_555 1_555 no S(14) C(34) H(42) 111(1) 1_555 1_555 1_555 no S(14) C(34) H(43) 109(1) 1_555 1_555 1_555 no H(41) C(34) H(42) 110(1) 1_555 1_555 1_555 no H(41) C(34) H(43) 106(1) 1_555 1_555 1_555 no H(42) C(34) H(43) 107(1) 1_555 1_555 1_555 no S(16) C(36) H(44) 112.6(10) 1_555 1_555 1_555 no S(16) C(36) H(45) 110.9(8) 1_555 1_555 1_555 no S(16) C(36) H(46) 112(1) 1_555 1_555 1_555 no H(44) C(36) H(45) 106(1) 1_555 1_555 1_555 no H(44) C(36) H(46) 108(1) 1_555 1_555 1_555 no H(45) C(36) H(46) 105(1) 1_555 1_555 1_555 no O(13) C(37) C(38) 122(1) 1_555 1_555 1_555 yes O(13) C(37) C(39) 123(1) 1_555 1_555 1_555 yes C(38) C(37) C(39) 114(1) 1_555 1_555 1_555 yes C(37) C(38) H(47) 111(1) 1_555 1_555 1_555 no C(37) C(38) H(48) 109(1) 1_555 1_555 1_555 no C(37) C(38) H(49) 110(1) 1_555 1_555 1_555 no H(47) C(38) H(48) 108(1) 1_555 1_555 1_555 no H(47) C(38) H(49) 109(1) 1_555 1_555 1_555 no H(48) C(38) H(49) 106(1) 1_555 1_555 1_555 no C(37) C(39) H(50) 110(1) 1_555 1_555 1_555 no C(37) C(39) H(51) 111(1) 1_555 1_555 1_555 no C(37) C(39) H(52) 111(1) 1_555 1_555 1_555 no H(50) C(39) H(51) 106(1) 1_555 1_555 1_555 no H(50) C(39) H(52) 107(1) 1_555 1_555 1_555 no H(51) C(39) H(52) 110(1) 1_555 1_555 1_555 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 Ag(1) S(1) C(1) N(1) 78.7(7) 1_555 1_555 1_555 1_555 yes Ag(1) S(1) C(1) C(2) -103.8(6) 1_555 1_555 1_555 1_555 yes Ag(1) S(5) C(10) N(2) -141.9(6) 1_555 1_555 1_555 1_555 yes Ag(1) S(5) C(10) C(11) 41.1(7) 1_555 1_555 1_555 1_555 yes Ag(1) S(6) C(11) C(10) -36.3(7) 1_555 1_555 1_555 1_555 yes Ag(1) S(6) C(11) C(12) 145.3(7) 1_555 1_555 1_555 1_555 yes Ag(2) S(2) C(2) C(1) -95.1(6) 1_555 1_555 1_555 1_555 yes Ag(2) S(2) C(2) C(3) 83.0(6) 1_555 1_555 1_555 1_555 yes Ag(2) S(9) C(19) N(3) -134.9(6) 1_555 1_555 1_555 1_555 yes Ag(2) S(9) C(19) C(20) 48.0(7) 1_555 1_555 1_555 1_555 yes Ag(3) S(4) C(5) N(1) -105.7(6) 1_555 1_555 1_555 1_555 yes Ag(3) S(4) C(5) C(4) 74.2(6) 1_555 1_555 1_555 1_555 yes Ag(3) S(13) C(28) N(4) 106.2(7) 1_555 1_555 1_555 1_555 yes Ag(3) S(13) C(28) C(29) -76.1(8) 1_555 1_555 1_555 1_555 yes Ag(3) S(15) C(31) C(30) -149.1(8) 1_555 2_663 2_663 2_663 yes Ag(3) S(15) C(31) C(32) 34.0(9) 1_555 2_663 2_663 2_663 yes Ag(3) S(16) C(32) N(4) 147.4(7) 1_555 2_663 2_663 2_663 yes Ag(3) S(16) C(32) C(31) -34.9(9) 1_555 2_663 2_663 2_663 yes S(1) Ag(1) S(5) C(10) -149.5(3) 1_555 1_555 1_555 1_555 yes S(1) Ag(1) S(5) C(15) 93.8(5) 1_555 1_555 1_555 1_555 yes S(1) Ag(1) S(6) C(11) 174.6(3) 1_555 1_555 1_555 1_555 yes S(1) Ag(1) S(6) C(16) 67.6(4) 1_555 1_555 1_555 1_555 yes S(1) C(1) N(1) C(5) 176.1(6) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) S(2) 0.3(9) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(3) -177.6(6) 1_555 1_555 1_555 1_555 yes S(2) Ag(2) S(9) C(19) -164.1(3) 1_555 1_555 1_555 1_555 yes S(2) Ag(2) S(9) C(24) 84.1(4) 1_555 1_555 1_555 1_555 yes S(2) C(2) C(1) N(1) 177.9(6) 1_555 1_555 1_555 1_555 yes S(2) C(2) C(3) C(4) -176.2(6) 1_555 1_555 1_555 1_555 yes S(3) C(4) C(3) C(2) 178.7(5) 1_555 1_555 1_555 1_555 yes S(3) C(4) C(5) S(4) 0.0(9) 1_555 1_555 1_555 1_555 yes S(3) C(4) C(5) N(1) 179.9(6) 1_555 1_555 1_555 1_555 yes S(4) Ag(3) S(13) C(28) 141.8(4) 1_555 1_555 1_555 1_555 yes S(4) Ag(3) S(13) C(33) -110.5(5) 1_555 1_555 1_555 1_555 yes S(4) Ag(3) S(15) C(31) -124.4(5) 1_555 1_555 2_663 2_663 yes S(4) Ag(3) S(15) C(35a) 109(1) 1_555 1_555 2_663 2_663 yes S(4) Ag(3) S(15) C(35b) 6(1) 1_555 1_555 2_663 2_663 yes S(4) Ag(3) S(16) C(32) 144.6(3) 1_555 1_555 2_663 2_663 yes S(4) Ag(3) S(16) C(36) -97.6(5) 1_555 1_555 2_663 2_663 yes S(4) C(5) N(1) C(1) -179.0(6) 1_555 1_555 1_555 1_555 yes S(4) C(5) C(4) C(3) -179.2(7) 1_555 1_555 1_555 1_555 yes S(5) Ag(1) S(1) C(1) -148.1(3) 1_555 1_555 1_555 1_555 yes S(5) Ag(1) S(1) C(6) -36.6(4) 1_555 1_555 1_555 1_555 yes S(5) Ag(1) S(6) C(11) 40.9(3) 1_555 1_555 1_555 1_555 yes S(5) Ag(1) S(6) C(16) -66.1(4) 1_555 1_555 1_555 1_555 yes S(5) C(10) N(2) C(14) -174.2(6) 1_555 1_555 1_555 1_555 yes S(5) C(10) C(11) S(6) -4.1(10) 1_555 1_555 1_555 1_555 yes S(5) C(10) C(11) C(12) 174.4(6) 1_555 1_555 1_555 1_555 yes S(6) Ag(1) S(1) C(1) 122.9(3) 1_555 1_555 1_555 1_555 yes S(6) Ag(1) S(1) C(6) -125.6(4) 1_555 1_555 1_555 1_555 yes S(6) Ag(1) S(5) C(10) -42.8(3) 1_555 1_555 1_555 1_555 yes S(6) Ag(1) S(5) C(15) -159.5(5) 1_555 1_555 1_555 1_555 yes S(6) C(11) C(10) N(2) 179.1(6) 1_555 1_555 1_555 1_555 yes S(6) C(11) C(12) C(13) 177.3(6) 1_555 1_555 1_555 1_555 yes S(7) C(13) C(12) C(11) -174.2(6) 1_555 1_555 1_555 1_555 yes S(7) C(13) C(14) S(8) -4.1(9) 1_555 1_555 1_555 1_555 yes S(7) C(13) C(14) N(2) 174.3(6) 1_555 1_555 1_555 1_555 yes S(8) C(14) N(2) C(10) 179.3(6) 1_555 1_555 1_555 1_555 yes S(8) C(14) C(13) C(12) 177.2(6) 1_555 1_555 1_555 1_555 yes S(9) Ag(2) S(2) C(2) -21.9(3) 1_555 1_555 1_555 1_555 yes S(9) Ag(2) S(2) C(7) 82.4(4) 1_555 1_555 1_555 1_555 yes S(9) C(19) N(3) C(23) -176.8(6) 1_555 1_555 1_555 1_555 yes S(9) C(19) C(20) S(10) -7(1) 1_555 1_555 1_555 1_555 yes S(9) C(19) C(20) C(21) 175.8(7) 1_555 1_555 1_555 1_555 yes S(10) C(20) C(19) N(3) 175.6(7) 1_555 1_555 1_555 1_555 yes S(10) C(20) C(21) C(22) -177.4(7) 1_555 1_555 1_555 1_555 yes S(11) C(22) C(21) C(20) -176.8(7) 1_555 1_555 1_555 1_555 yes S(11) C(22) C(23) S(12) -2.9(10) 1_555 1_555 1_555 1_555 yes S(11) C(22) C(23) N(3) 175.9(6) 1_555 1_555 1_555 1_555 yes S(12) C(23) N(3) C(19) -178.7(6) 1_555 1_555 1_555 1_555 yes S(12) C(23) C(22) C(21) 177.0(7) 1_555 1_555 1_555 1_555 yes S(13) Ag(3) S(4) C(5) -137.1(3) 1_555 1_555 1_555 1_555 yes S(13) Ag(3) S(4) C(9) 111.8(4) 1_555 1_555 1_555 1_555 yes S(13) Ag(3) S(15) C(31) 74.8(5) 1_555 1_555 2_663 2_663 yes S(13) Ag(3) S(15) C(35a) -51(1) 1_555 1_555 2_663 2_663 yes S(13) Ag(3) S(15) C(35b) -154(1) 1_555 1_555 2_663 2_663 yes S(13) Ag(3) S(16) C(32) -59.0(4) 1_555 1_555 2_663 2_663 yes S(13) Ag(3) S(16) C(36) 58.8(5) 1_555 1_555 2_663 2_663 yes S(13) C(28) N(4) C(32) 178.7(7) 1_555 1_555 1_555 1_555 yes S(13) C(28) C(29) S(14) 0(1) 1_555 1_555 1_555 1_555 yes S(13) C(28) C(29) C(30) -178.8(7) 1_555 1_555 1_555 1_555 yes S(14) C(29) C(28) N(4) 178.5(7) 1_555 1_555 1_555 1_555 yes S(14) C(29) C(30) C(31) 179.5(8) 1_555 1_555 1_555 1_555 yes S(15) Ag(3) S(4) C(5) -75.3(3) 1_555 2_663 2_663 2_663 yes S(15) Ag(3) S(4) C(9) 35.8(4) 1_555 2_663 2_663 2_663 yes S(15) Ag(3) S(13) C(28) 69.7(4) 1_555 2_663 2_663 2_663 yes S(15) Ag(3) S(13) C(33) -37.9(5) 1_555 2_663 2_663 2_663 yes S(15) Ag(3) S(16) C(32) -36.8(3) 1_555 2_663 1_555 1_555 yes S(15) Ag(3) S(16) C(36) -154.6(5) 1_555 2_663 1_555 1_555 yes S(15) C(31) C(30) C(29) 179.7(8) 1_555 1_555 1_555 1_555 yes S(15) C(31) C(32) S(16) -2(1) 1_555 1_555 1_555 1_555 yes S(15) C(31) C(32) N(4) -179.8(7) 1_555 1_555 1_555 1_555 yes S(16) Ag(3) S(4) C(5) -5.3(3) 1_555 2_663 2_663 2_663 yes S(16) Ag(3) S(4) C(9) 105.8(4) 1_555 2_663 2_663 2_663 yes S(16) Ag(3) S(13) C(28) -4.0(4) 1_555 2_663 2_663 2_663 yes S(16) Ag(3) S(13) C(33) -111.6(5) 1_555 2_663 2_663 2_663 yes S(16) Ag(3) S(15) C(31) 37.0(5) 1_555 2_663 1_555 1_555 yes S(16) Ag(3) S(15) C(35a) 163(1) 1_555 2_663 1_555 1_555 yes S(16) Ag(3) S(15) C(35b) -93(1) 1_555 2_663 1_555 1_555 yes S(16) C(32) N(4) C(28) -176.8(7) 1_555 1_555 1_555 1_555 yes S(16) C(32) C(31) C(30) 175.0(7) 1_555 1_555 1_555 1_555 yes N(1) C(1) S(1) C(6) -36.0(8) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 0(1) 1_555 1_555 1_555 1_555 yes N(1) C(5) S(4) C(9) 8.9(8) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 0(1) 1_555 1_555 1_555 1_555 yes N(2) C(10) S(5) C(15) -7.4(8) 1_555 1_555 1_555 1_555 yes N(2) C(10) C(11) C(12) -2(1) 1_555 1_555 1_555 1_555 yes N(2) C(14) S(8) C(18) 2.1(8) 1_555 1_555 1_555 1_555 yes N(2) C(14) C(13) C(12) -4(1) 1_555 1_555 1_555 1_555 yes N(3) C(19) S(9) C(24) -13.8(8) 1_555 1_555 1_555 1_555 yes N(3) C(19) C(20) C(21) -1(1) 1_555 1_555 1_555 1_555 yes N(3) C(23) S(12) C(27) 9.0(9) 1_555 1_555 1_555 1_555 yes N(3) C(23) C(22) C(21) -4(1) 1_555 1_555 1_555 1_555 yes N(4) C(28) S(13) C(33) -3.2(9) 1_555 1_555 1_555 1_555 yes N(4) C(28) C(29) C(30) -1(1) 1_555 1_555 1_555 1_555 yes N(4) C(32) S(16) C(36) -14.6(9) 1_555 1_555 1_555 1_555 yes N(4) C(32) C(31) C(30) -2(1) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) 1(1) 1_555 1_555 1_555 1_555 yes C(1) C(2) S(2) C(7) 162.2(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) 1(1) 1_555 1_555 1_555 1_555 yes C(2) C(1) S(1) C(6) 141.5(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) -1(1) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -2(1) 1_555 1_555 1_555 1_555 yes C(3) C(2) S(2) C(7) -19.7(7) 1_555 1_555 1_555 1_555 yes C(3) C(4) S(3) C(8) -7.2(8) 1_555 1_555 1_555 1_555 yes C(4) C(5) S(4) C(9) -171.3(7) 1_555 1_555 1_555 1_555 yes C(5) C(4) S(3) C(8) 173.5(7) 1_555 1_555 1_555 1_555 yes C(10) N(2) C(14) C(13) 0(1) 1_555 1_555 1_555 1_555 yes C(10) C(11) S(6) C(16) 80.2(8) 1_555 1_555 1_555 1_555 yes C(10) C(11) C(12) C(13) -1(1) 1_555 1_555 1_555 1_555 yes C(11) C(10) S(5) C(15) 175.6(7) 1_555 1_555 1_555 1_555 yes C(11) C(10) N(2) C(14) 2(1) 1_555 1_555 1_555 1_555 yes C(11) C(12) C(13) C(14) 4(1) 1_555 1_555 1_555 1_555 yes C(12) C(11) S(6) C(16) -98.3(8) 1_555 1_555 1_555 1_555 yes C(12) C(13) S(7) C(17) 1.5(8) 1_555 1_555 1_555 1_555 yes C(13) C(14) S(8) C(18) -179.5(7) 1_555 1_555 1_555 1_555 yes C(14) C(13) S(7) C(17) -177.1(6) 1_555 1_555 1_555 1_555 yes C(19) N(3) C(23) C(22) 2(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) S(10) C(25a) 173(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) S(10) C(25b) 80(1) 1_555 1_555 1_555 1_555 yes C(19) C(20) C(21) C(22) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(19) S(9) C(24) 169.1(7) 1_555 1_555 1_555 1_555 yes C(20) C(19) N(3) C(23) 0(1) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(22) C(23) 3(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) S(10) C(25a) -9(1) 1_555 1_555 1_555 1_555 yes C(21) C(20) S(10) C(25b) -103(1) 1_555 1_555 1_555 1_555 yes C(21) C(22) S(11) C(26) -9.4(10) 1_555 1_555 1_555 1_555 yes C(22) C(23) S(12) C(27) -172.1(8) 1_555 1_555 1_555 1_555 yes C(23) C(22) S(11) C(26) 170.5(8) 1_555 1_555 1_555 1_555 yes C(28) N(4) C(32) C(31) 0(1) 1_555 1_555 1_555 1_555 yes C(28) C(29) S(14) C(34) -179.6(8) 1_555 1_555 1_555 1_555 yes C(28) C(29) C(30) C(31) 0(1) 1_555 1_555 1_555 1_555 yes C(29) C(28) S(13) C(33) 174.4(8) 1_555 1_555 1_555 1_555 yes C(29) C(28) N(4) C(32) 1(1) 1_555 1_555 1_555 1_555 yes C(29) C(30) C(31) C(32) 2(1) 1_555 1_555 1_555 1_555 yes C(30) C(29) S(14) C(34) 0(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) S(15) C(35a) 7(1) 1_555 1_555 1_555 1_555 yes C(30) C(31) S(15) C(35b) -85(1) 1_555 1_555 1_555 1_555 yes C(31) C(32) S(16) C(36) 167.7(8) 1_555 1_555 1_555 1_555 yes C(32) C(31) S(15) C(35a) -175(1) 1_555 1_555 1_555 1_555 yes C(32) C(31) S(15) C(35b) 91(1) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Ag(1) S(1) 2.546(2) 1_555 1_555 ? Ag(1) S(5) 2.734(3) 1_555 1_555 ? Ag(1) S(6) 2.687(3) 1_555 1_555 ? Ag(1) S(12) 2.684(3) 1_555 1_554 ? Ag(2) S(2) 2.582(2) 1_555 1_555 ? Ag(2) S(7) 2.533(2) 1_555 1_556 ? Ag(2) S(9) 2.638(3) 1_555 1_555 ? Ag(3) S(4) 2.583(2) 1_555 1_555 ? Ag(3) S(13) 2.542(3) 1_555 1_555 ? Ag(3) S(15) 2.687(3) 1_555 2_663 ? Ag(3) S(16) 2.787(3) 1_555 2_663 ? Ag(1) O(3) 3.04(1) 1_555 2_564 ? Ag(1) O(13) 3.207(8) 1_555 2_564 ? Ag(2) O(7) 2.787(7) 1_555 1_545 ? Ag(3) O(12) 2.966(9) 1_555 1_555 ? Ag(3) O(9) 3.30(1) 1_555 1_555 ? S(1) O(13) 3.356(9) 1_555 2_564 ? S(2) O(7) 3.302(8) 1_555 1_545 ? S(3) S(3) 3.330(5) 1_555 2_664 ? S(5) O(13) 3.354(8) 1_555 2_564 ? S(7) O(7) 3.418(8) 1_555 1_544 ? S(7) N(2) 3.560(7) 1_555 2_553 ? S(10) O(5) 3.50(1) 1_555 1_545 ? S(12) O(3) 3.355(10) 1_555 2_565 ? S(12) C(32) 3.553(9) 1_555 2_664 ? S(12) C(31) 3.59(1) 1_555 2_664 ? S(15) O(12) 3.273(9) 1_555 2_663 ? O(1) C(35b) 3.33(3) 1_555 1_456 ? O(1) C(27) 3.48(2) 1_555 1_555 ? O(1) C(24) 3.53(2) 1_555 1_555 ? O(1) C(18) 3.53(2) 1_555 1_556 ? O(2) C(18) 3.49(1) 1_555 1_556 ? O(2) C(9) 3.53(2) 1_555 2_564 ? O(2) C(24) 3.55(2) 1_555 1_555 ? O(3) C(35b) 3.32(3) 1_555 1_456 ? O(3) C(27) 3.37(2) 1_555 2_565 ? O(3) C(6) 3.38(1) 1_555 2_564 ? O(4) C(38) 3.38(2) 1_555 1_555 ? O(4) C(34) 3.40(2) 1_555 2_664 ? O(5) C(26) 3.48(2) 1_555 2_665 ? O(5) C(25a) 3.55(3) 1_555 1_565 ? O(6) C(35a) 3.24(3) 1_555 2_664 ? O(6) C(36) 3.35(2) 1_555 1_556 ? O(7) C(17) 3.27(1) 1_555 1_566 ? O(7) C(7) 3.43(1) 1_555 1_565 ? O(7) C(39) 3.50(2) 1_555 1_555 ? O(8) C(36) 3.34(2) 1_555 1_556 ? O(8) C(7) 3.47(1) 1_555 2_664 ? O(9) C(8) 3.53(1) 1_555 2_664 ? O(10) C(37) 3.15(1) 1_555 1_555 ? O(10) O(13) 3.40(1) 1_555 1_555 ? O(10) C(39) 3.46(2) 1_555 1_555 ? O(10) C(38) 3.49(2) 1_555 1_555 ? O(10) C(18) 3.53(1) 1_555 2_563 ? O(11) C(25a) 3.49(3) 1_555 1_564 ? O(11) C(33) 3.60(2) 1_555 1_555 ? O(12) C(35a) 3.29(3) 1_555 2_663 ? O(12) C(33) 3.31(1) 1_555 1_555 ? O(12) C(18) 3.43(1) 1_555 2_563 ? O(12) C(9) 3.52(1) 1_555 1_555 ? O(12) C(35b) 3.57(3) 1_555 2_663 ? O(13) C(6) 3.17(1) 1_555 2_564 ? O(13) C(16) 3.34(1) 1_555 1_565 ? O(13) C(16) 3.34(1) 1_555 2_564 ? N(2) C(17) 3.52(1) 1_555 2_553 ? C(15) C(35a) 3.28(2) 1_555 1_455 ? C(25a) C(25a) 2.63(6) 1_555 2_655 ? C(25a) C(33) 3.52(3) 1_555 1_546 ? C(27) C(35b) 3.44(3) 1_555 2_664 ? C(34) C(38) 3.60(2) 1_555 2_664 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. North, A.C.T., Phillips, D. C. & Mathews, F. S. (1968). Acta Cryst. A24, 351-359. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #=END data_[Ag(tmp)](CF3CF2COO) #------------------------------------------------------------------------------ _audit_creation_date 'Tue Jan 12 17:36:33 1999' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------------ _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan' _computing_structure_solution ? _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _chemical_compound_source ? _chemical_name_common ? _chemical_formula_weight 534.34 _chemical_formula_analytical ? _chemical_formula_sum 'C12 H13 Ag F5 N O2 S4 ' _chemical_formula_moiety '?' _chemical_formula_structural ? _chemical_melting_point ? #------------------------------------------------------------------------------ _cell_length_a 15.894(5) _cell_length_b 8.523(2) _cell_length_c 16.078(1) _cell_angle_alpha 90 _cell_angle_beta 110.779(2) _cell_angle_gamma 90 _cell_volume 2036.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 273.2 _cell_measurement_reflns_used 0 _cell_measurement_theta_min 0.0 _cell_measurement_theta_max 0.0 #------------------------------------------------------------------------------ _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z #------------------------------------------------------------------------------ _exptl_crystal_description 'unknown' _exptl_crystal_colour 'unknown' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.18 _exptl_crystal_size_min 0.03 _exptl_crystal_density_diffrn 1.743 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056.00 _exptl_absorpt_coefficient_mu 1.446 _exptl_absorpt_correction_type none _exptl_special_details ; ? ; #------------------------------------------------------------------------------ _diffrn_special_details ; ? ; _diffrn_ambient_temperature 273.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Rigaku sealed tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku unknown' _diffrn_measurement_method ? _diffrn_standards_number 0 _diffrn_standards_interval_count 0 _diffrn_standards_decay_% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? _diffrn_reflns_number 4633 _reflns_number_total 4633 _reflns_number_gt 3270 _reflns_observed_expression >2.0sigma(I) _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.024 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 0.00 _diffrn_reflns_theta_max 0.00 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #------------------------------------------------------------------------------ loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_imag _atom_type_scat_source 'Ag' 'Ag' -0.897 1.101 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'S' 'S' 0.125 0.123 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'F' 'F' 0.017 0.010 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #------------------------------------------------------------------------------ loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flags _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag(1) Ag 0.75083(3) 0.32882(5) 0.87832(3) 0.0566(2) Uani 1.00 d . . . S(1) S 0.85962(9) 0.1052(2) 0.95310(9) 0.0499(4) Uani 1.00 d . . . S(2) S 0.9685(1) 0.2760(2) 0.85536(9) 0.0599(4) Uani 1.00 d . . . S(3) S 1.22801(9) 0.4041(2) 1.18422(8) 0.0515(4) Uani 1.00 d . . . S(4) S 1.09120(9) 0.2688(2) 1.27027(8) 0.0490(4) Uani 1.00 d . . . F(1) F 0.6807(4) 0.4042(8) 1.2547(3) 0.119(2) Uani 1.00 d . . . F(2) F 0.7955(5) 0.378(1) 1.2154(4) 0.169(3) Uani 1.00 d . . . F(3) F 0.6922(7) 0.2116(7) 1.1771(5) 0.164(3) Uani 1.00 d . . . F(4) F 0.5752(3) 0.428(1) 1.0864(4) 0.163(3) Uani 1.00 d . . . F(5) F 0.6811(7) 0.5975(6) 1.1277(5) 0.178(3) Uani 1.00 d . . . O(1) O 0.7594(5) 0.4571(10) 1.0236(5) 0.130(3) Uani 1.00 d . . . O(2) O 0.6523(5) 0.3002(9) 0.9812(4) 0.110(2) Uani 1.00 d . . . N(1) N 0.9849(3) 0.1976(5) 1.1041(3) 0.043(1) Uani 1.00 d . . . C(1) C 0.9614(3) 0.2019(6) 1.0167(3) 0.041(1) Uani 1.00 d . . . C(2) C 1.0116(3) 0.2731(6) 0.9722(3) 0.044(1) Uani 1.00 d . . . C(3) C 1.0946(3) 0.3377(6) 1.0247(3) 0.043(1) Uani 1.00 d . . . C(4) C 1.1222(3) 0.3306(5) 1.1158(3) 0.042(1) Uani 1.00 d . . . C(5) C 1.0645(3) 0.2620(6) 1.1537(3) 0.040(1) Uani 1.00 d . . . C(6) C 0.8208(4) 0.0351(8) 1.0391(5) 0.067(2) Uani 1.00 d . . . C(7) C 1.0531(5) 0.3793(8) 0.8266(4) 0.064(2) Uani 1.00 d . . . C(8) C 1.3019(4) 0.2841(8) 1.1468(4) 0.065(2) Uani 1.00 d . . . C(9) C 1.0036(4) 0.151(1) 1.2838(4) 0.076(2) Uani 1.00 d . . . C(10) C 0.7079(7) 0.359(1) 1.1908(6) 0.087(3) Uani 1.00 d . . . C(11) C 0.6656(5) 0.4462(10) 1.1079(5) 0.080(2) Uani 1.00 d . . . C(12) C 0.6955(5) 0.3984(10) 1.0293(5) 0.068(2) Uani 1.00 d . . . H(1) H 1.1321 0.3874 0.9966 0.0450 Uiso 1.00 calc . . . H(2) H 0.8131 0.1231 1.0740 0.0729 Uiso 1.00 calc . . . H(3) H 0.7653 -0.0174 1.0146 0.0729 Uiso 1.00 calc . . . H(4) H 0.8644 -0.0334 1.0786 0.0729 Uiso 1.00 calc . . . H(5) H 1.1115 0.3220 0.8483 0.0680 Uiso 1.00 calc . . . H(6) H 1.0386 0.3891 0.7635 0.0680 Uiso 1.00 calc . . . H(7) H 1.0660 0.4814 0.8523 0.0680 Uiso 1.00 calc . . . H(8) H 1.2914 0.1726 1.1578 0.0733 Uiso 1.00 calc . . . H(9) H 1.2878 0.2945 1.0850 0.0733 Uiso 1.00 calc . . . H(10) H 1.3622 0.3060 1.1785 0.0733 Uiso 1.00 calc . . . H(11) H 0.9424 0.2015 1.2489 0.0848 Uiso 1.00 calc . . . H(12) H 0.9994 0.0499 1.2596 0.0848 Uiso 1.00 calc . . . H(13) H 1.0046 0.1474 1.3428 0.0848 Uiso 1.00 calc . . . 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) 0.0522(3) 0.0644(3) 0.0505(3) -0.0032(2) 0.0148(2) 0.0013(2) S(1) 0.0387(6) 0.0559(7) 0.0492(8) -0.0030(6) 0.0082(6) -0.0084(6) S(2) 0.0561(8) 0.086(1) 0.0312(7) -0.0036(7) 0.0079(6) -0.0046(6) S(3) 0.0464(7) 0.0677(9) 0.0335(6) -0.0124(6) 0.0055(5) -0.0002(6) S(4) 0.0427(7) 0.0708(8) 0.0313(6) 0.0053(6) 0.0102(5) 0.0044(6) F(1) 0.164(5) 0.152(5) 0.067(3) -0.002(4) 0.072(3) -0.007(3) F(2) 0.100(4) 0.32(1) 0.083(4) 0.055(5) 0.021(3) 0.052(5) F(3) 0.29(1) 0.089(4) 0.119(5) 0.005(5) 0.076(6) 0.016(3) F(4) 0.074(3) 0.31(1) 0.111(4) 0.037(5) 0.036(3) -0.048(5) F(5) 0.35(1) 0.067(3) 0.141(6) 0.021(5) 0.114(7) -0.010(3) O(1) 0.139(6) 0.168(7) 0.114(5) -0.045(5) 0.082(5) 0.003(5) O(2) 0.100(4) 0.155(6) 0.067(4) 0.010(4) 0.019(3) -0.037(4) N(1) 0.036(2) 0.055(2) 0.033(2) 0.004(2) 0.008(2) 0.001(2) C(1) 0.035(2) 0.047(3) 0.038(3) 0.006(2) 0.009(2) -0.004(2) C(2) 0.042(3) 0.052(3) 0.032(2) 0.003(2) 0.007(2) -0.002(2) C(3) 0.043(3) 0.050(3) 0.034(3) -0.001(2) 0.010(2) 0.002(2) C(4) 0.040(2) 0.044(2) 0.037(3) 0.003(2) 0.007(2) -0.001(2) C(5) 0.033(2) 0.049(3) 0.034(2) 0.005(2) 0.008(2) 0.002(2) C(6) 0.056(3) 0.068(4) 0.079(4) -0.013(3) 0.026(3) 0.002(3) C(7) 0.069(4) 0.084(4) 0.044(3) 0.010(3) 0.025(3) 0.011(3) C(8) 0.043(3) 0.083(4) 0.059(4) 0.003(3) 0.004(3) 0.006(3) C(9) 0.051(3) 0.131(6) 0.050(4) -0.012(4) 0.021(3) 0.012(4) C(10) 0.111(7) 0.094(6) 0.065(5) -0.006(5) 0.044(5) -0.006(4) C(11) 0.084(5) 0.098(5) 0.066(4) 0.005(4) 0.035(4) -0.010(4) C(12) 0.058(4) 0.098(5) 0.047(4) 0.005(4) 0.018(3) 0.009(3) #------------------------------------------------------------------------------ _refine_special_details ; Refinement based on 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 calculated 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. thus the refinement was done using all reflections. R-factors based on F^2^ are statistically about twice as large as those based on F, and R-factor based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + 0.00360(Fo^2^)^2^]' _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.000(2) _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4593 _refine_ls_number_parameters 227 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.1001 _refine_ls_R_factor_gt 0.0686 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.1731 _refine_ls_wR_factor_gt 0.1599 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 1.851 _refine_ls_shift/su_max 0.0040 _refine_ls_shift/su_mean 0.0010 _refine_diff_density_min -1.17 _refine_diff_density_max 1.93 #------------------------------------------------------------------------------ _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) S(1) 2.567(2) 1_555 1_555 yes Ag(1) S(3) 2.558(2) 1_555 3_767 yes Ag(1) S(4) 2.650(2) 1_555 4_454 yes S(1) C(1) 1.780(5) 1_555 1_555 yes S(1) C(6) 1.803(7) 1_555 1_555 yes S(2) C(2) 1.757(5) 1_555 1_555 yes S(2) C(7) 1.800(7) 1_555 1_555 yes S(3) C(4) 1.766(5) 1_555 1_555 yes S(3) C(8) 1.814(7) 1_555 1_555 yes S(4) C(5) 1.770(5) 1_555 1_555 yes S(4) C(9) 1.793(7) 1_555 1_555 yes F(1) C(10) 1.306(9) 1_555 1_555 yes F(2) C(10) 1.32(1) 1_555 1_555 yes F(3) C(10) 1.28(1) 1_555 1_555 yes F(4) C(11) 1.362(9) 1_555 1_555 yes F(5) C(11) 1.33(1) 1_555 1_555 yes O(1) C(12) 1.164(9) 1_555 1_555 yes O(2) C(12) 1.181(10) 1_555 1_555 yes N(1) C(1) 1.320(7) 1_555 1_555 yes N(1) C(5) 1.349(6) 1_555 1_555 yes C(1) C(2) 1.387(7) 1_555 1_555 yes C(2) C(3) 1.402(7) 1_555 1_555 yes C(3) C(4) 1.373(7) 1_555 1_555 yes C(4) C(5) 1.397(7) 1_555 1_555 yes C(10) C(11) 1.47(1) 1_555 1_555 yes C(11) C(12) 1.554(10) 1_555 1_555 yes #------------------------------------------------------------------------------ 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) Ag(1) S(3) 133.14(5) 1_555 1_555 3_767 yes S(1) Ag(1) S(4) 113.77(5) 1_555 1_555 4_454 yes S(3) Ag(1) S(4) 104.51(4) 3_767 1_555 4_454 yes Ag(1) S(1) C(1) 104.4(2) 1_555 1_555 1_555 yes Ag(1) S(1) C(6) 104.4(2) 1_555 1_555 1_555 yes C(1) S(1) C(6) 101.6(3) 1_555 1_555 1_555 yes C(2) S(2) C(7) 103.8(3) 1_555 1_555 1_555 yes Ag(1) S(3) C(4) 107.5(2) 3_767 1_555 1_555 yes Ag(1) S(3) C(8) 100.4(2) 3_767 1_555 1_555 yes C(4) S(3) C(8) 100.3(3) 1_555 1_555 1_555 yes Ag(1) S(4) C(5) 119.9(2) 4_555 1_555 1_555 yes Ag(1) S(4) C(9) 110.4(2) 4_555 1_555 1_555 yes C(5) S(4) C(9) 101.8(3) 1_555 1_555 1_555 yes C(1) N(1) C(5) 118.0(4) 1_555 1_555 1_555 yes S(1) C(1) N(1) 117.1(4) 1_555 1_555 1_555 yes S(1) C(1) C(2) 118.6(4) 1_555 1_555 1_555 yes N(1) C(1) C(2) 124.3(5) 1_555 1_555 1_555 yes S(2) C(2) C(1) 118.7(4) 1_555 1_555 1_555 yes S(2) C(2) C(3) 124.4(4) 1_555 1_555 1_555 yes C(1) C(2) C(3) 116.9(4) 1_555 1_555 1_555 yes C(2) C(3) C(4) 120.1(5) 1_555 1_555 1_555 yes C(2) C(3) H(1) 119.7(5) 1_555 1_555 1_555 no C(4) C(3) H(1) 120.2(5) 1_555 1_555 1_555 no S(3) C(4) C(3) 121.5(4) 1_555 1_555 1_555 yes S(3) C(4) C(5) 120.3(4) 1_555 1_555 1_555 yes C(3) C(4) C(5) 118.2(5) 1_555 1_555 1_555 yes S(4) C(5) N(1) 117.5(4) 1_555 1_555 1_555 yes S(4) C(5) C(4) 120.0(4) 1_555 1_555 1_555 yes N(1) C(5) C(4) 122.4(4) 1_555 1_555 1_555 yes S(1) C(6) H(2) 109.7(5) 1_555 1_555 1_555 no S(1) C(6) H(3) 111.2(6) 1_555 1_555 1_555 no S(1) C(6) H(4) 110.3(5) 1_555 1_555 1_555 no H(2) C(6) H(3) 108.4(6) 1_555 1_555 1_555 no H(2) C(6) H(4) 107.4(7) 1_555 1_555 1_555 no H(3) C(6) H(4) 109.7(6) 1_555 1_555 1_555 no S(2) C(7) H(5) 111.0(5) 1_555 1_555 1_555 no S(2) C(7) H(6) 113.1(6) 1_555 1_555 1_555 no S(2) C(7) H(7) 113.6(5) 1_555 1_555 1_555 no H(5) C(7) H(6) 104.9(6) 1_555 1_555 1_555 no H(5) C(7) H(7) 105.4(7) 1_555 1_555 1_555 no H(6) C(7) H(7) 108.2(6) 1_555 1_555 1_555 no S(3) C(8) H(8) 108.1(5) 1_555 1_555 1_555 no S(3) C(8) H(9) 110.9(5) 1_555 1_555 1_555 no S(3) C(8) H(10) 111.6(6) 1_555 1_555 1_555 no H(8) C(8) H(9) 106.7(7) 1_555 1_555 1_555 no H(8) C(8) H(10) 107.5(6) 1_555 1_555 1_555 no H(9) C(8) H(10) 111.8(7) 1_555 1_555 1_555 no S(4) C(9) H(11) 108.8(5) 1_555 1_555 1_555 no S(4) C(9) H(12) 114.1(5) 1_555 1_555 1_555 no S(4) C(9) H(13) 113.7(6) 1_555 1_555 1_555 no H(11) C(9) H(12) 104.2(6) 1_555 1_555 1_555 no H(11) C(9) H(13) 103.6(7) 1_555 1_555 1_555 no H(12) C(9) H(13) 111.4(8) 1_555 1_555 1_555 no F(1) C(10) F(2) 109.7(8) 1_555 1_555 1_555 yes F(1) C(10) F(3) 109.0(8) 1_555 1_555 1_555 yes F(1) C(10) C(11) 113.2(8) 1_555 1_555 1_555 yes F(2) C(10) F(3) 107.1(9) 1_555 1_555 1_555 yes F(2) C(10) C(11) 107.7(7) 1_555 1_555 1_555 yes F(3) C(10) C(11) 110.0(7) 1_555 1_555 1_555 yes F(4) C(11) F(5) 105.0(8) 1_555 1_555 1_555 yes F(4) C(11) C(10) 106.1(7) 1_555 1_555 1_555 yes F(4) C(11) C(12) 111.4(6) 1_555 1_555 1_555 yes F(5) C(11) C(10) 106.7(7) 1_555 1_555 1_555 yes F(5) C(11) C(12) 111.4(7) 1_555 1_555 1_555 yes C(10) C(11) C(12) 115.6(7) 1_555 1_555 1_555 yes O(1) C(12) O(2) 125.0(8) 1_555 1_555 1_555 yes O(1) C(12) C(11) 118.6(8) 1_555 1_555 1_555 yes O(2) C(12) C(11) 116.4(7) 1_555 1_555 1_555 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 Ag(1) S(1) C(1) N(1) 110.0(4) 1_555 1_555 1_555 1_555 yes Ag(1) S(1) C(1) C(2) -71.5(4) 1_555 1_555 1_555 1_555 yes Ag(1) S(3) C(4) C(3) -44.7(4) 1_555 3_767 3_767 3_767 yes Ag(1) S(3) C(4) C(5) 135.8(4) 1_555 3_767 3_767 3_767 yes S(1) Ag(1) S(3) C(4) -35.4(2) 1_555 1_555 3_767 3_767 yes S(1) Ag(1) S(3) C(8) -139.7(2) 1_555 1_555 3_767 3_767 yes S(1) C(1) N(1) C(5) 176.1(3) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) S(2) 4.3(6) 1_555 1_555 1_555 1_555 yes S(1) C(1) C(2) C(3) -175.3(4) 1_555 1_555 1_555 1_555 yes S(2) C(2) C(1) N(1) -177.3(4) 1_555 1_555 1_555 1_555 yes S(2) C(2) C(3) C(4) 179.5(4) 1_555 1_555 1_555 1_555 yes S(3) Ag(1) S(1) C(1) -35.4(2) 1_555 3_767 3_767 3_767 yes S(3) Ag(1) S(1) C(6) -141.7(2) 1_555 3_767 3_767 3_767 yes S(3) Ag(1) S(4) C(5) -48.6(2) 1_555 3_767 2_757 2_757 yes S(3) Ag(1) S(4) C(9) 69.1(3) 1_555 3_767 2_757 2_757 yes S(3) C(4) C(3) C(2) 177.7(4) 1_555 1_555 1_555 1_555 yes S(3) C(4) C(5) S(4) 7.4(6) 1_555 1_555 1_555 1_555 yes S(3) C(4) C(5) N(1) -176.8(4) 1_555 1_555 1_555 1_555 yes S(4) Ag(1) S(3) C(4) 179.8(2) 1_555 4_555 2_747 2_747 yes S(4) Ag(1) S(3) C(8) -75.9(2) 1_555 4_555 2_747 2_747 yes S(4) C(5) N(1) C(1) 175.3(4) 1_555 1_555 1_555 1_555 yes S(4) C(5) C(4) C(3) -173.2(4) 1_555 1_555 1_555 1_555 yes F(1) C(10) C(11) F(4) -56.3(10) 1_555 1_555 1_555 1_555 yes F(1) C(10) C(11) F(5) 55(1) 1_555 1_555 1_555 1_555 yes F(1) C(10) C(11) C(12) 179.7(7) 1_555 1_555 1_555 1_555 yes F(2) C(10) C(11) F(4) -177.7(8) 1_555 1_555 1_555 1_555 yes F(2) C(10) C(11) F(5) -66(1) 1_555 1_555 1_555 1_555 yes F(2) C(10) C(11) C(12) 58.3(10) 1_555 1_555 1_555 1_555 yes F(3) C(10) C(11) F(4) 65.9(10) 1_555 1_555 1_555 1_555 yes F(3) C(10) C(11) F(5) 177.4(8) 1_555 1_555 1_555 1_555 yes F(3) C(10) C(11) C(12) -58(1) 1_555 1_555 1_555 1_555 yes F(4) C(11) C(12) O(1) 152.4(9) 1_555 1_555 1_555 1_555 yes F(4) C(11) C(12) O(2) -29(1) 1_555 1_555 1_555 1_555 yes F(5) C(11) C(12) O(1) 35(1) 1_555 1_555 1_555 1_555 yes F(5) C(11) C(12) O(2) -146.8(8) 1_555 1_555 1_555 1_555 yes O(1) C(12) C(11) C(10) -86(1) 1_555 1_555 1_555 1_555 yes O(2) C(12) C(11) C(10) 91.2(9) 1_555 1_555 1_555 1_555 yes N(1) C(1) S(1) C(6) 1.7(5) 1_555 1_555 1_555 1_555 yes N(1) C(1) C(2) C(3) 3.1(7) 1_555 1_555 1_555 1_555 yes N(1) C(5) S(4) C(9) 9.3(5) 1_555 1_555 1_555 1_555 yes N(1) C(5) C(4) C(3) 2.7(7) 1_555 1_555 1_555 1_555 yes C(1) N(1) C(5) C(4) -0.7(7) 1_555 1_555 1_555 1_555 yes C(1) C(2) S(2) C(7) 179.4(4) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -0.9(7) 1_555 1_555 1_555 1_555 yes C(2) C(1) S(1) C(6) -179.8(4) 1_555 1_555 1_555 1_555 yes C(2) C(1) N(1) C(5) -2.3(7) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) C(5) -1.8(7) 1_555 1_555 1_555 1_555 yes C(3) C(2) S(2) C(7) -1.0(5) 1_555 1_555 1_555 1_555 yes C(3) C(4) S(3) C(8) -59.7(5) 1_555 1_555 1_555 1_555 yes C(4) C(5) S(4) C(9) -174.7(4) 1_555 1_555 1_555 1_555 yes C(5) C(4) S(3) C(8) 119.7(4) 1_555 1_555 1_555 1_555 yes #------------------------------------------------------------------------------ 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 Ag(1) S(1) 2.567(2) 1_555 1_555 ? Ag(1) S(3) 2.558(2) 1_555 3_767 ? Ag(1) S(4) 2.650(2) 1_555 4_454 ? Ag(1) O(1) 2.538(7) 1_555 1_555 ? Ag(1) O(2) 2.661(7) 1_555 1_555 ? Ag(1) C(12) 2.921(7) 1_555 1_555 ? S(4) O(2) 3.233(6) 1_555 4_555 ? F(1) F(3) 3.25(1) 1_555 2_657 ? F(1) C(9) 3.477(10) 1_555 2_657 ? F(1) F(5) 3.50(1) 1_555 2_647 ? F(1) C(6) 3.507(8) 1_555 2_657 ? F(1) C(7) 3.598(9) 1_555 4_455 ? F(2) F(3) 3.29(1) 1_555 2_657 ? F(2) F(5) 3.40(1) 1_555 2_647 ? F(2) C(7) 3.42(1) 1_555 3_767 ? F(3) F(5) 3.22(1) 1_555 2_647 ? F(4) F(4) 3.19(1) 1_555 3_667 ? F(4) C(9) 3.371(9) 1_555 2_657 ? F(5) C(10) 3.60(1) 1_555 2_657 ? O(1) C(3) 3.213(8) 1_555 3_767 ? O(1) C(8) 3.38(1) 1_555 3_767 ? O(1) C(7) 3.40(1) 1_555 3_767 ? O(2) C(9) 3.243(9) 1_555 4_454 ? O(2) C(6) 3.372(9) 1_555 1_555 ? #------------------------------------------------------------------------------ _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; _publ_section_synopsis ; ENTER SYNOPSIS ; _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_experimental ; ENTER EXPERIMENTAL SECTION ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1998). teXsan. Single Crystal Structure Analysis Software. Version 1.9. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ;