# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_fa-asng _database_code_depnum_ccdc_archive 'CCDC 865650' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H22 Ag N3 O7 S2' _chemical_formula_weight 588.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.7239(4) _cell_length_b 12.3813(3) _cell_length_c 15.3188(4) _cell_angle_alpha 70.686(3) _cell_angle_beta 68.015(3) _cell_angle_gamma 88.073(2) _cell_volume 1935.54(10) _cell_formula_units_Z 3 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.514 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 894 _exptl_absorpt_coefficient_mu 0.985 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21179 _diffrn_reflns_av_R_equivalents 0.0299 _diffrn_reflns_av_sigmaI/netI 0.0473 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 2.85 _diffrn_reflns_theta_max 30.06 _reflns_number_total 10020 _reflns_number_gt 7955 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10020 _refine_ls_number_parameters 522 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0539 _refine_ls_R_factor_gt 0.0365 _refine_ls_wR_factor_ref 0.1258 _refine_ls_wR_factor_gt 0.1051 _refine_ls_goodness_of_fit_ref 0.852 _refine_ls_restrained_S_all 0.852 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.811165(19) 0.39033(2) 0.141574(17) 0.02225(8) Uani 1 1 d . . . S2 S 1.10724(6) 0.40732(6) 0.10291(5) 0.02009(15) Uani 1 1 d . . . O4 O 1.0739(2) 0.38176(19) -0.06756(16) 0.0256(5) Uani 1 1 d . . . C11 C 0.9897(3) 0.3162(2) 0.1104(2) 0.0192(5) Uani 1 1 d . . . H11 H 0.9816 0.2396 0.1601 0.023 Uiso 1 1 calc R . . C13 C 0.9443(3) 0.2056(3) 0.0121(2) 0.0215(6) Uani 1 1 d . . . C12 C 1.0097(2) 0.3087(2) 0.0132(2) 0.0191(5) Uani 1 1 d . . . C16 C 0.8363(3) 0.0221(3) -0.0022(3) 0.0257(6) Uani 1 1 d . . . C18 C 0.9457(3) 0.2083(3) -0.0801(2) 0.0278(7) Uani 1 1 d . . . H18 H 0.9839 0.2724 -0.1370 0.033 Uiso 1 1 calc R . . C15 C 0.8352(3) 0.0153(3) 0.0897(3) 0.0304(7) Uani 1 1 d . . . H15 H 0.7989 -0.0499 0.1460 0.037 Uiso 1 1 calc R . . C17 C 0.8906(3) 0.1158(3) -0.0876(3) 0.0299(7) Uani 1 1 d . . . H17 H 0.8905 0.1174 -0.1487 0.036 Uiso 1 1 calc R . . C14 C 0.8898(3) 0.1086(3) 0.0957(3) 0.0288(7) Uani 1 1 d . . . H14 H 0.8898 0.1060 0.1570 0.035 Uiso 1 1 calc R . . Ag2 Ag 0.97650(2) 0.17496(2) 0.453686(19) 0.02919(8) Uani 1 1 d . . . S3 S 0.81287(7) 0.38157(6) 0.49154(6) 0.02326(16) Uani 1 1 d . . . C26 C 0.6600(3) 0.1363(3) 0.3392(2) 0.0264(6) Uani 1 1 d . . . H26 H 0.6561 0.2070 0.2942 0.032 Uiso 1 1 calc R . . C25 C 0.6169(3) 0.0371(3) 0.3350(3) 0.0285(7) Uani 1 1 d . . . H25 H 0.5861 0.0399 0.2865 0.034 Uiso 1 1 calc R . . C21 C 0.7094(3) 0.1328(3) 0.4095(2) 0.0228(6) Uani 1 1 d . . . C22 C 0.7141(3) 0.0258(3) 0.4770(2) 0.0273(7) Uani 1 1 d . . . H22 H 0.7483 0.0221 0.5236 0.033 Uiso 1 1 calc R . . C23 C 0.6680(3) -0.0752(3) 0.4750(2) 0.0280(7) Uani 1 1 d . . . H23 H 0.6696 -0.1464 0.5204 0.034 Uiso 1 1 calc R . . C24 C 0.6201(3) -0.0670(3) 0.4041(2) 0.0257(6) Uani 1 1 d . . . O9 O 0.5405(3) -0.1649(2) 0.3303(2) 0.0422(6) Uani 1 1 d . . . O8 O 0.5605(3) -0.2630(2) 0.4688(2) 0.0445(7) Uani 1 1 d . . . N2 N 0.7765(3) -0.0756(2) -0.0095(2) 0.0318(6) Uani 1 1 d . . . N3 N 0.5710(3) -0.1729(2) 0.4008(2) 0.0313(6) Uani 1 1 d . . . O7 O 0.7581(2) 0.33553(19) 0.34193(16) 0.0257(5) Uani 1 1 d . . . C19 C 0.7919(3) 0.2427(3) 0.4895(2) 0.0230(6) Uani 1 1 d . . . H19 H 0.7323 0.1926 0.5543 0.028 Uiso 1 1 calc R . . C20 C 0.7541(3) 0.2456(3) 0.4096(2) 0.0211(6) Uani 1 1 d . . . N4 N 1.2066(3) 0.3340(2) 0.3850(2) 0.0296(6) Uani 1 1 d . . . C1 C 1.2095(3) 0.3088(3) 0.1402(2) 0.0270(7) Uani 1 1 d . . . H1A H 1.1637 0.2509 0.2037 0.040 Uiso 1 1 calc R . . H1B H 1.2728 0.3496 0.1462 0.040 Uiso 1 1 calc R . . H1C H 1.2469 0.2730 0.0908 0.040 Uiso 1 1 calc R . . O10 O 1.1903(2) 0.2350(2) 0.38356(18) 0.0316(5) Uani 1 1 d . . . O11 O 1.1157(3) 0.3854(2) 0.4159(2) 0.0470(7) Uani 1 1 d . . . O12 O 1.3135(2) 0.3786(3) 0.3568(2) 0.0489(8) Uani 1 1 d . . . C2 C 1.0412(3) 0.4456(3) 0.2131(3) 0.0311(7) Uani 1 1 d . . . H2A H 0.9783 0.4958 0.2070 0.047 Uiso 1 1 calc R . . H2B H 1.1045 0.4842 0.2209 0.047 Uiso 1 1 calc R . . H2C H 1.0053 0.3773 0.2706 0.047 Uiso 1 1 calc R . . C27 C 0.8535(4) 0.3516(3) 0.5982(3) 0.0348(8) Uani 1 1 d . . . H27A H 0.7917 0.2963 0.6554 0.052 Uiso 1 1 calc R . . H27B H 0.8584 0.4213 0.6118 0.052 Uiso 1 1 calc R . . H27C H 0.9322 0.3211 0.5847 0.052 Uiso 1 1 calc R . . C28 C 0.6594(3) 0.4230(3) 0.5400(3) 0.0340(8) Uani 1 1 d . . . H28A H 0.6222 0.4339 0.4919 0.051 Uiso 1 1 calc R . . H28B H 0.6639 0.4934 0.5525 0.051 Uiso 1 1 calc R . . H28C H 0.6104 0.3636 0.6013 0.051 Uiso 1 1 calc R . . O6 O 0.7668(3) -0.0652(3) -0.0867(2) 0.0641(10) Uani 1 1 d . . . S1 S 0.62597(7) 0.58436(6) 0.12918(5) 0.02152(15) Uani 1 1 d . . . C3 C 0.6207(3) 0.4341(2) 0.1590(2) 0.0189(5) Uani 1 1 d . . . H3 H 0.5595 0.3926 0.2262 0.023 Uiso 1 1 calc R . . C4 C 0.6068(2) 0.3974(3) 0.0828(2) 0.0185(5) Uani 1 1 d . . . O1 O 0.63686(19) 0.45775(19) -0.00624(16) 0.0243(4) Uani 1 1 d . . . C10 C 0.6517(3) 0.6010(3) 0.2322(2) 0.0267(6) Uani 1 1 d . . . H10A H 0.5986 0.5440 0.2936 0.040 Uiso 1 1 calc R . . H10B H 0.6340 0.6764 0.2349 0.040 Uiso 1 1 calc R . . H10C H 0.7365 0.5915 0.2235 0.040 Uiso 1 1 calc R . . C9 C 0.4673(3) 0.6127(3) 0.1597(3) 0.0307(7) Uani 1 1 d . . . H9A H 0.4385 0.5996 0.1126 0.046 Uiso 1 1 calc R . . H9B H 0.4602 0.6912 0.1566 0.046 Uiso 1 1 calc R . . H9C H 0.4181 0.5624 0.2261 0.046 Uiso 1 1 calc R . . C5 C 0.5510(3) 0.2753(2) 0.1167(2) 0.0187(5) Uani 1 1 d . . . C6 C 0.4491(3) 0.2282(3) 0.2057(2) 0.0199(6) Uani 1 1 d . . . H6 H 0.4191 0.2698 0.2489 0.024 Uiso 1 1 calc R . . C8 C 0.5976(3) 0.2127(3) 0.0521(2) 0.0245(6) Uani 1 1 d . . . H8 H 0.6650 0.2447 -0.0080 0.029 Uiso 1 1 calc R . . C7 C 0.3918(3) 0.1202(3) 0.2310(2) 0.0232(6) Uani 1 1 d . . . H7 H 0.3220 0.0893 0.2896 0.028 Uiso 1 1 calc R . . C1A C 0.4414(3) 0.0598(3) 0.1666(2) 0.0263(7) Uani 1 1 d . . . C1B C 0.5434(3) 0.1032(3) 0.0775(2) 0.0284(7) Uani 1 1 d . . . H1BA H 0.5748 0.0600 0.0359 0.034 Uiso 1 1 calc R . . O2 O 0.2936(3) -0.0946(2) 0.2718(2) 0.0498(8) Uani 1 1 d . . . N1 N 0.3838(3) -0.0570(3) 0.1939(2) 0.0393(8) Uani 1 1 d . . . O3 O 0.4308(4) -0.1104(2) 0.1369(2) 0.0673(10) Uani 1 1 d . . . N5 N 0.9870(3) 0.0102(2) 0.6569(2) 0.0295(6) Uani 1 1 d . . . O14 O 1.0056(3) 0.1149(2) 0.6371(3) 0.0543(8) Uani 1 1 d . . . O5 O 0.7418(4) -0.1625(3) 0.0614(3) 0.0788(13) Uani 1 1 d . . . O15 O 0.9390(3) -0.0208(3) 0.6068(3) 0.0560(8) Uani 1 1 d . . . O13 O 1.0153(3) -0.0601(3) 0.7197(2) 0.0646(10) Uani 1 1 d . . . O16 O 1.1657(3) 0.1962(2) 0.7062(2) 0.0413(6) Uani 1 1 d . . . H16 H 1.1209 0.1527 0.6995 0.062 Uiso 1 1 calc R . . C29 C 1.1591(4) 0.3096(3) 0.6510(3) 0.0418(9) Uani 1 1 d . . . H29A H 1.1721 0.3153 0.5839 0.063 Uiso 1 1 calc R . . H29B H 1.2217 0.3593 0.6493 0.063 Uiso 1 1 calc R . . H29C H 1.0791 0.3324 0.6819 0.063 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.01929(12) 0.02552(14) 0.02856(14) -0.01412(10) -0.01241(10) 0.00573(9) S2 0.0200(3) 0.0174(3) 0.0231(4) -0.0030(3) -0.0118(3) -0.0007(3) O4 0.0270(11) 0.0228(11) 0.0226(11) -0.0075(9) -0.0047(9) -0.0030(9) C11 0.0197(13) 0.0148(13) 0.0226(14) -0.0035(11) -0.0098(11) -0.0010(10) C13 0.0221(13) 0.0179(14) 0.0284(16) -0.0113(12) -0.0114(12) 0.0055(11) C12 0.0171(12) 0.0158(14) 0.0257(15) -0.0082(11) -0.0087(11) 0.0031(10) C16 0.0240(14) 0.0179(15) 0.0404(18) -0.0144(13) -0.0146(14) 0.0051(11) C18 0.0315(16) 0.0268(17) 0.0227(15) -0.0103(13) -0.0060(13) -0.0031(13) C15 0.0403(18) 0.0175(15) 0.0353(18) -0.0038(13) -0.0207(16) -0.0027(13) C17 0.0324(16) 0.0335(18) 0.0330(18) -0.0211(15) -0.0141(14) 0.0038(14) C14 0.0408(18) 0.0184(15) 0.0305(17) -0.0067(13) -0.0183(15) 0.0000(13) Ag2 0.03464(15) 0.01951(13) 0.03937(16) -0.00947(11) -0.02151(12) 0.00638(10) S3 0.0291(4) 0.0151(3) 0.0254(4) -0.0068(3) -0.0103(3) -0.0003(3) C26 0.0319(16) 0.0186(15) 0.0313(17) -0.0053(13) -0.0179(14) 0.0035(12) C25 0.0328(16) 0.0236(16) 0.0383(18) -0.0118(14) -0.0228(15) 0.0051(13) C21 0.0228(14) 0.0212(15) 0.0246(15) -0.0077(12) -0.0095(12) 0.0013(11) C22 0.0392(17) 0.0194(15) 0.0235(15) -0.0037(12) -0.0151(14) -0.0009(13) C23 0.0357(17) 0.0181(15) 0.0302(17) -0.0057(13) -0.0148(14) 0.0010(13) C24 0.0252(14) 0.0180(15) 0.0357(18) -0.0119(13) -0.0113(14) 0.0009(12) O9 0.0529(16) 0.0352(15) 0.0539(17) -0.0200(13) -0.0326(14) 0.0011(12) O8 0.0510(16) 0.0236(14) 0.0580(18) -0.0101(13) -0.0229(14) -0.0053(12) N2 0.0323(14) 0.0233(15) 0.0515(18) -0.0172(13) -0.0251(14) 0.0058(11) N3 0.0299(14) 0.0211(14) 0.0472(18) -0.0153(13) -0.0161(13) 0.0000(11) O7 0.0321(11) 0.0190(11) 0.0273(11) -0.0065(9) -0.0139(10) 0.0017(9) C19 0.0316(15) 0.0156(14) 0.0224(15) -0.0063(11) -0.0109(13) -0.0004(12) C20 0.0221(13) 0.0177(14) 0.0229(14) -0.0064(11) -0.0087(12) 0.0030(11) N4 0.0411(16) 0.0215(14) 0.0257(14) -0.0094(11) -0.0108(12) -0.0020(12) C1 0.0218(14) 0.0266(17) 0.0288(16) -0.0005(13) -0.0135(13) 0.0019(12) O10 0.0359(12) 0.0217(12) 0.0391(14) -0.0144(10) -0.0125(11) -0.0016(10) O11 0.0518(16) 0.0280(14) 0.069(2) -0.0245(14) -0.0250(15) 0.0105(12) O12 0.0392(14) 0.0506(18) 0.0525(17) -0.0320(15) 0.0014(13) -0.0173(13) C2 0.0361(17) 0.0325(19) 0.0347(18) -0.0156(15) -0.0210(15) 0.0022(14) C27 0.057(2) 0.0242(17) 0.0322(18) -0.0123(14) -0.0236(17) -0.0002(16) C28 0.0334(17) 0.0271(18) 0.042(2) -0.0178(16) -0.0103(16) 0.0012(14) O6 0.095(2) 0.053(2) 0.063(2) -0.0231(17) -0.044(2) -0.0176(18) S1 0.0266(4) 0.0165(3) 0.0215(4) -0.0075(3) -0.0082(3) 0.0001(3) C3 0.0188(13) 0.0154(13) 0.0230(14) -0.0077(11) -0.0076(11) 0.0003(10) C4 0.0144(12) 0.0185(14) 0.0263(15) -0.0094(11) -0.0106(11) 0.0044(10) O1 0.0266(10) 0.0230(11) 0.0230(11) -0.0041(9) -0.0121(9) -0.0033(9) C10 0.0284(15) 0.0285(17) 0.0306(17) -0.0184(14) -0.0123(14) 0.0027(13) C9 0.0355(17) 0.0274(17) 0.0429(19) -0.0176(15) -0.0257(16) 0.0148(14) C5 0.0210(13) 0.0151(13) 0.0257(15) -0.0073(11) -0.0150(12) 0.0052(10) C6 0.0231(13) 0.0181(14) 0.0231(14) -0.0092(11) -0.0122(12) 0.0042(11) C8 0.0257(14) 0.0234(16) 0.0272(15) -0.0108(12) -0.0117(13) 0.0055(12) C7 0.0292(15) 0.0197(15) 0.0198(14) -0.0021(11) -0.0120(12) -0.0032(12) C1A 0.0418(17) 0.0134(14) 0.0305(17) -0.0057(12) -0.0225(15) 0.0014(12) C1B 0.0425(18) 0.0224(16) 0.0326(17) -0.0175(14) -0.0214(15) 0.0127(14) O2 0.076(2) 0.0287(14) 0.0371(15) 0.0001(12) -0.0207(15) -0.0223(14) N1 0.071(2) 0.0186(14) 0.0331(17) -0.0041(12) -0.0290(17) -0.0045(15) O3 0.133(3) 0.0217(15) 0.0430(17) -0.0170(13) -0.0233(19) -0.0090(17) N5 0.0351(14) 0.0198(13) 0.0347(15) -0.0067(11) -0.0170(13) 0.0037(11) O14 0.0570(17) 0.0219(14) 0.094(2) -0.0177(15) -0.0424(18) 0.0033(12) O5 0.142(4) 0.0299(17) 0.069(2) 0.0019(16) -0.058(2) -0.035(2) O15 0.0676(19) 0.0509(19) 0.092(2) -0.0527(18) -0.0529(19) 0.0269(15) O13 0.066(2) 0.056(2) 0.0541(19) 0.0151(16) -0.0341(17) 0.0055(16) O16 0.0466(15) 0.0358(15) 0.0409(15) -0.0098(12) -0.0188(13) 0.0010(12) C29 0.055(2) 0.039(2) 0.039(2) -0.0147(17) -0.0253(19) 0.0035(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C11 2.206(3) . ? Ag1 C3 2.218(3) . ? S2 C11 1.757(3) . ? S2 C2 1.789(3) . ? S2 C1 1.791(3) . ? O4 C12 1.234(4) . ? C11 C12 1.452(4) . ? C13 C14 1.383(4) . ? C13 C18 1.396(4) . ? C13 C12 1.519(4) . ? C16 C17 1.372(5) . ? C16 C15 1.378(5) . ? C16 N2 1.474(4) . ? C18 C17 1.391(4) . ? C15 C14 1.384(4) . ? Ag2 C19 2.232(3) . ? Ag2 O10 2.360(2) . ? Ag2 O15 2.416(3) 2_756 ? S3 C19 1.757(3) . ? S3 C27 1.790(3) . ? S3 C28 1.800(3) . ? C26 C25 1.374(4) . ? C26 C21 1.390(4) . ? C25 C24 1.381(4) . ? C21 C22 1.399(4) . ? C21 C20 1.509(4) . ? C22 C23 1.393(4) . ? C23 C24 1.372(4) . ? C24 N3 1.474(4) . ? O9 N3 1.232(4) . ? O8 N3 1.220(4) . ? N2 O5 1.195(4) . ? N2 O6 1.194(4) . ? O7 C20 1.232(4) . ? C19 C20 1.440(4) . ? N4 O11 1.241(4) . ? N4 O12 1.243(4) . ? N4 O10 1.256(3) . ? S1 C3 1.760(3) . ? S1 C10 1.789(3) . ? S1 C9 1.794(3) . ? C3 C4 1.448(4) . ? C4 O1 1.235(4) . ? C4 C5 1.508(4) . ? C5 C6 1.388(4) . ? C5 C8 1.397(4) . ? C6 C7 1.383(4) . ? C8 C1B 1.385(4) . ? C7 C1A 1.378(4) . ? C1A C1B 1.384(5) . ? C1A N1 1.475(4) . ? O2 N1 1.217(4) . ? N1 O3 1.225(4) . ? N5 O13 1.208(4) . ? N5 O14 1.237(4) . ? N5 O15 1.260(4) . ? O15 Ag2 2.416(3) 2_756 ? O16 C29 1.396(5) . ? 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_3 _geom_angle_publ_flag C11 Ag1 C3 166.20(10) . . ? C11 S2 C2 104.41(15) . . ? C11 S2 C1 102.88(14) . . ? C2 S2 C1 98.81(16) . . ? C12 C11 S2 111.5(2) . . ? C12 C11 Ag1 99.54(18) . . ? S2 C11 Ag1 112.14(14) . . ? C14 C13 C18 119.1(3) . . ? C14 C13 C12 123.7(3) . . ? C18 C13 C12 117.2(3) . . ? O4 C12 C11 124.1(3) . . ? O4 C12 C13 118.6(3) . . ? C11 C12 C13 117.2(3) . . ? C17 C16 C15 123.1(3) . . ? C17 C16 N2 118.3(3) . . ? C15 C16 N2 118.6(3) . . ? C17 C18 C13 120.6(3) . . ? C16 C15 C14 117.9(3) . . ? C16 C17 C18 118.1(3) . . ? C13 C14 C15 121.3(3) . . ? C19 Ag2 O10 142.01(10) . . ? C19 Ag2 O15 133.85(10) . 2_756 ? O10 Ag2 O15 78.81(9) . 2_756 ? C19 S3 C27 101.68(15) . . ? C19 S3 C28 105.33(16) . . ? C27 S3 C28 100.50(18) . . ? C25 C26 C21 121.1(3) . . ? C26 C25 C24 118.8(3) . . ? C26 C21 C22 118.8(3) . . ? C26 C21 C20 117.8(3) . . ? C22 C21 C20 123.4(3) . . ? C23 C22 C21 120.6(3) . . ? C24 C23 C22 118.3(3) . . ? C23 C24 C25 122.5(3) . . ? C23 C24 N3 119.1(3) . . ? C25 C24 N3 118.5(3) . . ? O5 N2 O6 122.8(3) . . ? O5 N2 C16 118.7(3) . . ? O6 N2 C16 118.5(3) . . ? O8 N3 O9 123.8(3) . . ? O8 N3 C24 118.2(3) . . ? O9 N3 C24 117.9(3) . . ? C20 C19 S3 111.5(2) . . ? C20 C19 Ag2 105.7(2) . . ? S3 C19 Ag2 107.11(14) . . ? O7 C20 C19 122.6(3) . . ? O7 C20 C21 119.7(3) . . ? C19 C20 C21 117.7(3) . . ? O11 N4 O12 120.9(3) . . ? O11 N4 O10 119.5(3) . . ? O12 N4 O10 119.6(3) . . ? N4 O10 Ag2 109.5(2) . . ? C3 S1 C10 101.43(15) . . ? C3 S1 C9 104.14(15) . . ? C10 S1 C9 100.67(15) . . ? C4 C3 S1 112.7(2) . . ? C4 C3 Ag1 99.79(18) . . ? S1 C3 Ag1 106.06(13) . . ? O1 C4 C3 125.2(3) . . ? O1 C4 C5 118.6(2) . . ? C3 C4 C5 116.2(2) . . ? C6 C5 C8 119.9(3) . . ? C6 C5 C4 121.6(3) . . ? C8 C5 C4 118.3(3) . . ? C7 C6 C5 120.8(3) . . ? C1B C8 C5 120.1(3) . . ? C1A C7 C6 117.8(3) . . ? C7 C1A C1B 123.2(3) . . ? C7 C1A N1 118.6(3) . . ? C1B C1A N1 118.3(3) . . ? C1A C1B C8 118.2(3) . . ? O2 N1 O3 124.1(3) . . ? O2 N1 C1A 118.2(3) . . ? O3 N1 C1A 117.7(3) . . ? O13 N5 O14 122.3(3) . . ? O13 N5 O15 120.8(3) . . ? O14 N5 O15 116.9(3) . . ? N5 O15 Ag2 117.9(2) . 2_756 ? _diffrn_measured_fraction_theta_max 0.881 _diffrn_reflns_theta_full 30.06 _diffrn_measured_fraction_theta_full 0.881 _refine_diff_density_max 0.940 _refine_diff_density_min -0.642 _refine_diff_density_rms 0.104 data_fa-agmg _database_code_depnum_ccdc_archive 'CCDC 881006' #TrackingRef 'fa-agmg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20.50 H25 Ag N3 O9.50 S2' _chemical_formula_weight 637.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.6373(4) _cell_length_b 11.2057(3) _cell_length_c 23.4336(6) _cell_angle_alpha 80.762(2) _cell_angle_beta 83.424(3) _cell_angle_gamma 71.797(3) _cell_volume 2612.88(14) _cell_formula_units_Z 4 _cell_measurement_temperature 130(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.620 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1296 _exptl_absorpt_coefficient_mu 8.176 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 130(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26713 _diffrn_reflns_av_R_equivalents 0.0295 _diffrn_reflns_av_sigmaI/netI 0.0324 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 3.83 _diffrn_reflns_theta_max 77.17 _reflns_number_total 10925 _reflns_number_gt 9598 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+18.2131P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10925 _refine_ls_number_parameters 634 _refine_ls_number_restraints 43 _refine_ls_R_factor_all 0.0671 _refine_ls_R_factor_gt 0.0599 _refine_ls_wR_factor_ref 0.1856 _refine_ls_wR_factor_gt 0.1763 _refine_ls_goodness_of_fit_ref 0.950 _refine_ls_restrained_S_all 0.959 _refine_ls_shift/su_max 9.707 _refine_ls_shift/su_mean 0.025 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.47513(4) 0.18528(4) 0.201182(17) 0.02715(13) Uani 1 1 d . . . Ag2 Ag 0.10284(4) 0.55573(4) 0.276827(17) 0.02906(13) Uani 1 1 d . . . S3 S 0.35893(13) 0.50358(13) 0.18051(6) 0.0266(3) Uani 1 1 d . . . S4 S -0.16796(12) 0.48849(12) 0.29264(5) 0.0234(3) Uani 1 1 d . . . S2 S 0.20052(13) 0.21206(13) 0.28197(5) 0.0263(3) Uani 1 1 d . . . S1 S 0.73808(14) 0.23571(13) 0.12730(6) 0.0279(3) Uani 1 1 d . . . O2 O -0.1377(5) 0.7102(5) 0.57733(19) 0.0387(10) Uani 1 1 d . . . O3 O -0.0243(5) 0.8417(5) 0.5708(2) 0.0426(11) Uani 1 1 d . . . C25 C 0.3622(5) 0.4776(5) 0.3560(2) 0.0240(10) Uani 1 1 d . . . C30 C 0.3253(5) 0.6019(5) 0.3694(2) 0.0273(11) Uani 1 1 d . . . C9 C 0.7232(5) 0.1615(5) 0.3486(2) 0.0252(10) Uani 1 1 d . . . C39 C -0.0442(5) 0.7673(5) 0.4870(2) 0.0254(11) Uani 1 1 d . . . C35 C -0.0585(5) 0.6782(5) 0.4030(2) 0.0235(10) Uani 1 1 d . . . C37 C -0.0113(6) 0.7715(5) 0.3692(2) 0.0270(11) Uani 1 1 d . . . C7 C 0.6739(6) -0.0170(6) 0.4101(3) 0.0326(12) Uani 1 1 d . . . C36 C -0.0764(5) 0.6753(5) 0.4634(2) 0.0240(10) Uani 1 1 d . . . C26 C 0.3927(5) 0.3769(6) 0.3997(2) 0.0263(11) Uani 1 1 d . . . C27 C 0.3826(5) 0.4019(5) 0.4565(2) 0.0265(11) Uani 1 1 d . . . C40 C 0.0069(6) 0.8583(5) 0.4542(3) 0.0299(12) Uani 1 1 d . . . C38 C 0.0228(6) 0.8604(6) 0.3948(3) 0.0306(12) Uani 1 1 d . . . C28 C 0.3441(6) 0.5231(6) 0.4714(2) 0.0281(11) Uani 1 1 d . . . C8 C 0.7066(6) 0.0934(5) 0.4022(2) 0.0277(11) Uani 1 1 d . . . C29 C 0.3181(6) 0.6240(6) 0.4267(2) 0.0296(11) Uani 1 1 d . . . N4 N -0.0700(5) 0.7720(5) 0.5498(2) 0.0317(11) Uani 1 1 d . . . O10 O 0.1281(4) 0.3885(4) 0.18385(17) 0.0302(8) Uani 1 1 d . . . O4 O 0.4305(4) 0.3342(4) 0.28629(19) 0.0329(9) Uani 1 1 d . . . O1 O -0.1186(4) 0.4895(4) 0.40864(17) 0.0306(8) Uani 1 1 d . . . O9 O 0.7161(5) 0.2582(5) 0.4491(2) 0.0434(11) Uani 1 1 d . . . O8 O 0.7445(5) 0.0730(5) 0.49958(19) 0.0438(11) Uani 1 1 d . . . O5 O 0.4434(5) 0.1870(4) 0.4890(2) 0.0460(12) Uani 1 1 d . . . O6 O 0.4041(5) 0.3164(5) 0.55290(19) 0.0438(11) Uani 1 1 d . . . C34 C -0.0951(5) 0.5795(5) 0.3772(2) 0.0242(10) Uani 1 1 d . . . N3 N 0.4119(5) 0.2949(5) 0.5029(2) 0.0337(11) Uani 1 1 d . . . C21 C 0.3090(5) 0.5458(6) 0.2506(2) 0.0272(11) Uani 1 1 d . . . C24 C 0.3721(5) 0.4464(6) 0.2950(2) 0.0268(11) Uani 1 1 d . . . C1 C 0.6913(5) 0.1459(5) 0.1908(2) 0.0248(10) Uani 1 1 d . . . C13 C 0.2016(5) 0.2853(6) 0.1698(2) 0.0271(11) Uani 1 1 d . . . N1 N 0.7233(5) 0.1457(5) 0.4540(2) 0.0348(11) Uani 1 1 d . . . C4 C 0.7052(5) 0.1125(5) 0.2996(2) 0.0232(10) Uani 1 1 d . . . C10 C 0.2681(5) 0.1818(5) 0.2112(2) 0.0264(11) Uani 1 1 d . . . C31 C -0.1011(5) 0.5991(5) 0.3140(2) 0.0245(10) Uani 1 1 d . . . C33 C -0.1765(6) 0.5421(6) 0.2163(2) 0.0276(11) Uani 1 1 d . . . C5 C 0.6730(6) 0.0002(5) 0.3061(3) 0.0284(11) Uani 1 1 d . . . C20 C 0.1863(7) 0.3796(6) 0.0671(3) 0.0362(13) Uani 1 1 d . . . C6 C 0.6560(6) -0.0638(6) 0.3617(3) 0.0344(13) Uani 1 1 d . . . C14 C 0.2280(6) 0.2703(6) 0.1062(2) 0.0320(12) Uani 1 1 d . . . C2 C 0.7036(8) 0.1601(7) 0.0714(3) 0.0455(17) Uani 1 1 d . . . C3 C 0.9164(7) 0.1840(8) 0.1220(3) 0.0472(18) Uani 1 1 d . . . C19 C 0.2116(8) 0.3701(8) 0.0082(3) 0.0451(16) Uani 1 1 d . . . O7 O 0.7465(4) 0.2898(4) 0.23901(16) 0.0273(8) Uani 1 1 d . . . C11 C 0.7180(5) 0.1895(5) 0.2416(2) 0.0234(10) Uani 1 1 d . . . C16 C 0.2936(10) 0.1536(8) 0.0856(3) 0.055(2) Uani 1 1 d . . . C18 C 0.2745(11) 0.2581(9) -0.0133(3) 0.064(2) Uani 1 1 d . . . C17 C 0.3164(12) 0.1481(10) 0.0265(4) 0.073(3) Uani 1 1 d . . . C12 C 0.0520(6) 0.1653(6) 0.2885(3) 0.0330(12) Uani 1 1 d . . . C22 C 0.5127(6) 0.5402(6) 0.1636(3) 0.0332(12) Uani 1 1 d . . . C32 C -0.3405(6) 0.5346(6) 0.3167(3) 0.0327(12) Uani 1 1 d . . . C23 C 0.2502(7) 0.6311(7) 0.1365(3) 0.0401(14) Uani 1 1 d . . . C15 C 0.3057(6) 0.0836(7) 0.3272(3) 0.0376(14) Uani 1 1 d . . . N2 N 0.1716(9) 0.4875(8) -0.0320(3) 0.0591(19) Uani 1 1 d . . . O12 O 0.1849(8) 0.4812(7) -0.0844(2) 0.0714(19) Uani 1 1 d . . . O11 O 0.1279(13) 0.5871(7) -0.0127(3) 0.125(4) Uani 1 1 d . . . N6 N 0.5517(10) -0.1467(14) 0.1790(4) 0.058(2) Uiso 0.50 1 d PD A 1 O18 O 0.5764(11) -0.1624(12) 0.2295(4) 0.0580(10) Uiso 0.50 1 d PD A 1 O17 O 0.4410(10) -0.1393(12) 0.1662(5) 0.0580(10) Uiso 0.50 1 d PD A 1 O16 O 0.6339(10) -0.1325(11) 0.1397(4) 0.0580(10) Uiso 0.50 1 d PD A 1 N7 N 0.3773(12) -0.1512(14) 0.2333(5) 0.058(2) Uiso 0.50 1 d PD B 2 O19 O 0.4932(11) -0.1755(11) 0.2477(5) 0.0580(10) Uiso 0.50 1 d PD B 2 O21 O 0.2643(11) -0.1471(12) 0.2627(5) 0.0580(10) Uiso 0.50 1 d PD B 2 O20 O 0.3810(12) -0.1329(12) 0.1784(5) 0.0580(10) Uiso 0.50 1 d PD B 2 N9 N -0.025(2) -0.142(3) 0.1775(9) 0.058(2) Uiso 0.25 1 d PD C 3 O27 O -0.086(2) -0.158(2) 0.1393(9) 0.0580(10) Uiso 0.25 1 d PD C 3 O26 O 0.071(2) -0.100(2) 0.1774(10) 0.0580(10) Uiso 0.25 1 d PD C 3 O25 O -0.075(2) -0.171(2) 0.2260(8) 0.0580(10) Uiso 0.25 1 d PD C 3 N8 N 0.132(2) -0.107(3) 0.2253(9) 0.058(2) Uiso 0.25 1 d PD D 4 O23 O 0.164(2) -0.060(2) 0.1764(8) 0.0580(10) Uiso 0.25 1 d PD D 4 O22 O 0.203(2) -0.139(2) 0.2662(9) 0.0580(10) Uiso 0.25 1 d PD D 4 O24 O 0.0191(19) -0.110(2) 0.2312(10) 0.0580(10) Uiso 0.25 1 d PD D 4 O28 O 0.1026(14) -0.0765(14) 0.0421(6) 0.070(3) Uiso 0.50 1 d P . . C41 C 0.0004(18) -0.1457(17) 0.0314(8) 0.056(4) Uiso 0.50 1 d P . . O29 O 0.3815(10) -0.1629(9) 0.0545(4) 0.041(2) Uiso 0.50 1 d P . . N5 N 0.5010(13) 0.4686(16) 0.0147(7) 0.070 Uiso 0.50 1 d PD . . O14 O 0.4659(14) 0.4167(14) 0.0620(6) 0.070 Uiso 0.50 1 d PD . . O15 O 0.5023(14) 0.5813(17) 0.0227(8) 0.070 Uiso 0.50 1 d PD . . O13 O 0.5431(14) 0.4119(17) -0.0220(8) 0.070 Uiso 0.50 1 d PD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0226(2) 0.0330(2) 0.0277(2) -0.00987(16) 0.00107(14) -0.00909(16) Ag2 0.0192(2) 0.0448(3) 0.0255(2) -0.01242(17) 0.00148(14) -0.01026(17) S3 0.0233(6) 0.0359(7) 0.0232(6) -0.0126(5) 0.0019(5) -0.0096(5) S4 0.0214(6) 0.0283(6) 0.0220(6) -0.0064(5) -0.0009(4) -0.0084(5) S2 0.0240(6) 0.0328(7) 0.0208(6) -0.0037(5) -0.0011(5) -0.0069(5) S1 0.0295(7) 0.0311(7) 0.0215(6) -0.0055(5) 0.0008(5) -0.0066(5) O2 0.039(2) 0.055(3) 0.026(2) -0.0118(19) 0.0068(17) -0.020(2) O3 0.054(3) 0.049(3) 0.034(2) -0.022(2) -0.003(2) -0.020(2) C25 0.019(2) 0.030(3) 0.026(3) -0.012(2) 0.0024(19) -0.009(2) C30 0.025(3) 0.029(3) 0.026(3) -0.009(2) -0.003(2) -0.002(2) C9 0.025(3) 0.026(3) 0.023(2) -0.005(2) 0.0015(19) -0.005(2) C39 0.024(3) 0.031(3) 0.022(2) -0.010(2) -0.0009(19) -0.005(2) C35 0.019(2) 0.025(2) 0.026(3) -0.006(2) -0.0021(19) -0.0041(19) C37 0.025(3) 0.026(3) 0.029(3) -0.004(2) -0.002(2) -0.006(2) C7 0.029(3) 0.031(3) 0.032(3) 0.002(2) 0.001(2) -0.005(2) C36 0.020(2) 0.027(3) 0.024(2) -0.008(2) -0.0004(19) -0.005(2) C26 0.020(2) 0.035(3) 0.026(3) -0.012(2) 0.006(2) -0.011(2) C27 0.024(3) 0.031(3) 0.026(3) -0.005(2) 0.003(2) -0.011(2) C40 0.026(3) 0.026(3) 0.038(3) -0.012(2) 0.000(2) -0.006(2) C38 0.031(3) 0.028(3) 0.035(3) -0.008(2) 0.002(2) -0.011(2) C28 0.025(3) 0.035(3) 0.023(3) -0.010(2) -0.002(2) -0.005(2) C8 0.026(3) 0.030(3) 0.023(3) -0.003(2) 0.000(2) -0.002(2) C29 0.031(3) 0.030(3) 0.026(3) -0.011(2) -0.004(2) -0.003(2) N4 0.029(2) 0.042(3) 0.025(2) -0.015(2) 0.0005(19) -0.009(2) O10 0.027(2) 0.037(2) 0.0253(19) -0.0047(16) -0.0012(15) -0.0075(17) O4 0.027(2) 0.036(2) 0.034(2) -0.0171(18) -0.0028(16) -0.0013(17) O1 0.038(2) 0.033(2) 0.0248(19) -0.0046(16) 0.0012(16) -0.0169(18) O9 0.059(3) 0.039(3) 0.033(2) -0.0126(19) -0.002(2) -0.012(2) O8 0.045(3) 0.054(3) 0.025(2) 0.0005(19) -0.0033(18) -0.006(2) O5 0.054(3) 0.030(2) 0.048(3) -0.003(2) 0.015(2) -0.012(2) O6 0.052(3) 0.049(3) 0.027(2) 0.0000(19) 0.0028(19) -0.013(2) C34 0.021(2) 0.030(3) 0.022(2) -0.006(2) 0.0013(19) -0.008(2) N3 0.032(3) 0.034(3) 0.033(3) 0.000(2) 0.007(2) -0.012(2) C21 0.019(2) 0.042(3) 0.024(3) -0.014(2) 0.0026(19) -0.010(2) C24 0.020(2) 0.038(3) 0.026(3) -0.017(2) 0.0026(19) -0.009(2) C1 0.025(3) 0.029(3) 0.021(2) -0.007(2) 0.0028(19) -0.009(2) C13 0.022(3) 0.038(3) 0.024(3) -0.005(2) -0.001(2) -0.014(2) N1 0.032(3) 0.042(3) 0.024(2) -0.006(2) 0.0017(19) -0.003(2) C4 0.021(2) 0.021(2) 0.025(3) -0.0035(19) 0.0000(19) -0.0039(19) C10 0.024(3) 0.034(3) 0.024(3) -0.005(2) 0.002(2) -0.013(2) C31 0.020(2) 0.034(3) 0.022(2) -0.010(2) 0.0008(19) -0.010(2) C33 0.031(3) 0.038(3) 0.018(2) -0.006(2) -0.001(2) -0.015(2) C5 0.027(3) 0.022(2) 0.035(3) -0.003(2) -0.001(2) -0.006(2) C20 0.046(4) 0.043(3) 0.024(3) -0.002(2) -0.004(2) -0.020(3) C6 0.034(3) 0.033(3) 0.034(3) -0.001(2) -0.001(2) -0.009(2) C14 0.037(3) 0.040(3) 0.022(3) -0.003(2) 0.001(2) -0.018(3) C2 0.062(5) 0.050(4) 0.026(3) -0.016(3) -0.008(3) -0.013(3) C3 0.027(3) 0.066(5) 0.038(3) 0.007(3) 0.008(3) -0.008(3) C19 0.064(5) 0.055(4) 0.024(3) -0.001(3) -0.005(3) -0.030(4) O7 0.035(2) 0.0259(19) 0.0241(18) -0.0018(14) -0.0018(15) -0.0151(16) C11 0.020(2) 0.023(2) 0.025(3) -0.0044(19) 0.0001(19) -0.0040(19) C16 0.076(6) 0.049(4) 0.034(4) -0.008(3) -0.001(3) -0.011(4) C18 0.101(7) 0.073(6) 0.024(3) -0.006(3) -0.002(4) -0.037(5) C17 0.106(8) 0.064(6) 0.042(4) -0.016(4) 0.003(5) -0.014(5) C12 0.026(3) 0.042(3) 0.030(3) 0.000(2) 0.001(2) -0.013(2) C22 0.027(3) 0.042(3) 0.033(3) -0.011(2) 0.005(2) -0.014(2) C32 0.021(3) 0.047(3) 0.035(3) -0.014(3) 0.006(2) -0.017(2) C23 0.036(3) 0.052(4) 0.029(3) -0.009(3) -0.006(2) -0.006(3) C15 0.032(3) 0.046(4) 0.025(3) 0.001(2) -0.005(2) 0.000(3) N2 0.089(5) 0.069(5) 0.026(3) 0.006(3) -0.010(3) -0.036(4) O12 0.114(6) 0.090(5) 0.022(2) 0.005(3) -0.008(3) -0.051(4) O11 0.270(14) 0.049(4) 0.036(3) 0.008(3) -0.029(5) -0.019(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C1 2.194(5) . ? Ag1 C10 2.200(5) . ? Ag2 C31 2.179(5) . ? Ag2 C21 2.182(5) . ? S3 C21 1.760(5) . ? S3 C23 1.791(7) . ? S3 C22 1.794(6) . ? S4 C31 1.768(5) . ? S4 C32 1.794(6) . ? S4 C33 1.796(5) . ? S2 C10 1.772(6) . ? S2 C15 1.795(6) . ? S2 C12 1.798(6) . ? S1 C1 1.771(6) . ? S1 C2 1.797(7) . ? S1 C3 1.798(7) . ? O2 N4 1.215(7) . ? O3 N4 1.226(7) . ? C25 C26 1.380(8) . ? C25 C30 1.401(8) . ? C25 C24 1.511(7) . ? C30 C29 1.393(8) . ? C9 C8 1.384(8) . ? C9 C4 1.407(8) . ? C39 C40 1.387(8) . ? C39 C36 1.391(7) . ? C39 N4 1.473(7) . ? C35 C37 1.395(8) . ? C35 C36 1.401(7) . ? C35 C34 1.510(7) . ? C37 C38 1.396(8) . ? C7 C8 1.367(9) . ? C7 C6 1.379(9) . ? C26 C27 1.387(8) . ? C27 C28 1.381(8) . ? C27 N3 1.464(7) . ? C40 C38 1.381(9) . ? C28 C29 1.394(8) . ? C8 N1 1.480(8) . ? O10 C13 1.248(7) . ? O4 C24 1.254(7) . ? O1 C34 1.224(7) . ? O9 N1 1.226(7) . ? O8 N1 1.231(7) . ? O5 N3 1.236(7) . ? O6 N3 1.223(7) . ? C34 C31 1.467(7) . ? C21 C24 1.446(8) . ? C1 C11 1.444(7) . ? C13 C10 1.439(8) . ? C13 C14 1.511(8) . ? C4 C5 1.385(8) . ? C4 C11 1.506(7) . ? C5 C6 1.404(8) . ? C20 C14 1.388(9) . ? C20 C19 1.390(9) . ? C14 C16 1.409(10) . ? C19 C18 1.370(13) . ? C19 N2 1.464(10) . ? O7 C11 1.243(7) . ? C16 C17 1.387(11) . ? C18 C17 1.403(13) . ? N2 O11 1.206(11) . ? N2 O12 1.232(8) . ? N6 O18 1.214(8) . ? N6 O16 1.222(8) . ? N6 O17 1.223(8) . ? N7 O19 1.251(13) . ? N7 O20 1.267(14) . ? N7 O21 1.307(13) . ? N9 O27 1.230(16) . ? N9 O25 1.235(17) . ? N9 O26 1.251(16) . ? N8 O24 1.199(17) . ? N8 O22 1.232(16) . ? N8 O23 1.242(17) . ? O28 C41 1.58(2) . ? N5 N5 0.90(3) 2_665 ? N5 O13 1.12(3) . ? N5 O15 1.12(3) 2_665 ? N5 O14 1.24(2) . ? N5 O15 1.31(3) . ? N5 O13 1.30(3) 2_665 ? O15 O13 0.466(19) 2_665 ? O15 N5 1.12(3) 2_665 ? O13 O15 0.466(19) 2_665 ? O13 N5 1.30(3) 2_665 ? 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_3 _geom_angle_publ_flag C1 Ag1 C10 168.0(2) . . ? C31 Ag2 C21 167.0(2) . . ? C21 S3 C23 102.2(3) . . ? C21 S3 C22 103.6(3) . . ? C23 S3 C22 101.1(3) . . ? C31 S4 C32 106.2(3) . . ? C31 S4 C33 100.5(3) . . ? C32 S4 C33 101.0(3) . . ? C10 S2 C15 102.9(3) . . ? C10 S2 C12 103.0(3) . . ? C15 S2 C12 101.1(3) . . ? C1 S1 C2 101.7(3) . . ? C1 S1 C3 105.3(3) . . ? C2 S1 C3 101.0(4) . . ? C26 C25 C30 119.8(5) . . ? C26 C25 C24 117.1(5) . . ? C30 C25 C24 123.1(5) . . ? C29 C30 C25 120.2(5) . . ? C8 C9 C4 117.2(5) . . ? C40 C39 C36 123.5(5) . . ? C40 C39 N4 117.9(5) . . ? C36 C39 N4 118.6(5) . . ? C37 C35 C36 120.0(5) . . ? C37 C35 C34 122.6(5) . . ? C36 C35 C34 117.4(5) . . ? C35 C37 C38 120.8(5) . . ? C8 C7 C6 118.0(5) . . ? C39 C36 C35 117.3(5) . . ? C25 C26 C27 118.7(5) . . ? C28 C27 C26 123.1(5) . . ? C28 C27 N3 118.3(5) . . ? C26 C27 N3 118.5(5) . . ? C38 C40 C39 118.4(5) . . ? C40 C38 C37 119.9(5) . . ? C27 C28 C29 117.6(5) . . ? C7 C8 C9 124.2(5) . . ? C7 C8 N1 118.4(5) . . ? C9 C8 N1 117.4(5) . . ? C30 C29 C28 120.5(5) . . ? O2 N4 O3 124.1(5) . . ? O2 N4 C39 118.6(5) . . ? O3 N4 C39 117.3(5) . . ? O1 C34 C31 123.5(5) . . ? O1 C34 C35 120.1(5) . . ? C31 C34 C35 116.4(5) . . ? O6 N3 O5 123.6(5) . . ? O6 N3 C27 118.8(5) . . ? O5 N3 C27 117.6(5) . . ? C24 C21 S3 112.0(4) . . ? C24 C21 Ag2 98.7(4) . . ? S3 C21 Ag2 113.1(3) . . ? O4 C24 C21 123.9(5) . . ? O4 C24 C25 117.7(5) . . ? C21 C24 C25 118.3(5) . . ? C11 C1 S1 110.0(4) . . ? C11 C1 Ag1 102.0(3) . . ? S1 C1 Ag1 110.7(3) . . ? O10 C13 C10 123.0(5) . . ? O10 C13 C14 118.7(5) . . ? C10 C13 C14 118.3(5) . . ? O9 N1 O8 123.9(6) . . ? O9 N1 C8 118.4(5) . . ? O8 N1 C8 117.8(5) . . ? C5 C4 C9 120.0(5) . . ? C5 C4 C11 123.0(5) . . ? C9 C4 C11 116.9(5) . . ? C13 C10 S2 109.3(4) . . ? C13 C10 Ag1 104.1(4) . . ? S2 C10 Ag1 109.4(3) . . ? C34 C31 S4 110.1(4) . . ? C34 C31 Ag2 106.9(3) . . ? S4 C31 Ag2 106.2(2) . . ? C4 C5 C6 120.2(6) . . ? C14 C20 C19 118.4(6) . . ? C7 C6 C5 120.4(6) . . ? C20 C14 C16 119.9(6) . . ? C20 C14 C13 116.7(6) . . ? C16 C14 C13 123.4(6) . . ? C18 C19 C20 123.3(7) . . ? C18 C19 N2 119.4(6) . . ? C20 C19 N2 117.3(7) . . ? O7 C11 C1 122.3(5) . . ? O7 C11 C4 119.5(5) . . ? C1 C11 C4 118.2(5) . . ? C17 C16 C14 120.0(8) . . ? C19 C18 C17 118.0(7) . . ? C16 C17 C18 120.5(9) . . ? O11 N2 O12 122.2(8) . . ? O11 N2 C19 119.0(6) . . ? O12 N2 C19 118.8(8) . . ? O18 N6 O16 121.6(8) . . ? O18 N6 O17 120.4(8) . . ? O16 N6 O17 117.9(8) . . ? O19 N7 O20 107.6(12) . . ? O19 N7 O21 133.1(13) . . ? O20 N7 O21 119.2(12) . . ? O27 N9 O25 110.9(19) . . ? O27 N9 O26 134(2) . . ? O25 N9 O26 115.0(19) . . ? O24 N8 O22 122(2) . . ? O24 N8 O23 114.4(19) . . ? O22 N8 O23 124(2) . . ? N5 N5 O13 80(3) 2_665 . ? N5 N5 O15 80(3) 2_665 2_665 ? O13 N5 O15 24.0(11) . 2_665 ? N5 N5 O14 157(3) 2_665 . ? O13 N5 O14 120.1(19) . . ? O15 N5 O14 113.0(18) 2_665 . ? N5 N5 O15 58(2) 2_665 . ? O13 N5 O15 131.3(19) . . ? O15 N5 O15 137.5(15) 2_665 . ? O14 N5 O15 107.2(18) . . ? N5 N5 O13 58(2) 2_665 2_665 ? O13 N5 O13 137.3(15) . 2_665 ? O15 N5 O13 131.6(18) 2_665 2_665 ? O14 N5 O13 101.7(18) . 2_665 ? O15 N5 O13 20.6(9) . 2_665 ? O13 O15 N5 78(4) 2_665 2_665 ? O13 O15 N5 79(4) 2_665 . ? N5 O15 N5 42.5(15) 2_665 . ? O15 O13 N5 78(4) 2_665 . ? O15 O13 N5 80(4) 2_665 2_665 ? N5 O13 N5 42.7(15) . 2_665 ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 77.17 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 2.693 _refine_diff_density_min -1.739 _refine_diff_density_rms 0.172 data_fa-assg _database_code_depnum_ccdc_archive 'CCDC 881007' #TrackingRef 'fa-assg.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C20 H24 Ag N O5 S2' _chemical_formula_weight 530.39 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y-1/2, z-1/2' _cell_length_a 8.45746(19) _cell_length_b 9.22142(17) _cell_length_c 30.5647(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 2383.73(9) _cell_formula_units_Z 5 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.847 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1350 _exptl_absorpt_coefficient_mu 10.833 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22299 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0164 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_theta_min 2.89 _diffrn_reflns_theta_max 77.01 _reflns_number_total 2518 _reflns_number_gt 2307 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2518 _refine_ls_number_parameters 154 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0417 _refine_ls_R_factor_gt 0.0384 _refine_ls_wR_factor_ref 0.1486 _refine_ls_wR_factor_gt 0.1417 _refine_ls_goodness_of_fit_ref 1.283 _refine_ls_restrained_S_all 1.283 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.00892(3) 0.36600(3) 0.056885(9) 0.02667(19) Uani 1 1 d . . . S1 S 0.35355(10) 0.32243(8) 0.08704(3) 0.0230(2) Uani 1 1 d . . . O3 O -0.2631(4) 0.6314(3) 0.07578(10) 0.0372(7) Uani 1 1 d . . . C3 C 0.0002(3) 0.3557(4) 0.17486(14) 0.0202(8) Uani 1 1 d . . . C7 C -0.1241(5) 0.3497(4) 0.24613(12) 0.0311(8) Uani 1 1 d . . . C8 C -0.0178(4) 0.2912(5) 0.21576(12) 0.0242(7) Uani 1 1 d . . . C4 C -0.0891(4) 0.4766(4) 0.16439(11) 0.0284(7) Uani 1 1 d . . . C5 C -0.1954(5) 0.5360(5) 0.19472(14) 0.0376(9) Uani 1 1 d . . . C6 C -0.2118(5) 0.4716(4) 0.23559(13) 0.0348(8) Uani 1 1 d . . . O2 O -0.0913(3) 0.6136(3) 0.02360(9) 0.0307(6) Uani 1 1 d . . . N1 N -0.2071(3) 0.6752(3) 0.04089(9) 0.0226(6) Uani 1 1 d . . . O4 O -0.2672(3) 0.7840(3) 0.02169(9) 0.0340(6) Uani 1 1 d . . . O1 O 0.1799(3) 0.1738(3) 0.15144(8) 0.0291(5) Uani 1 1 d . . . C1 C 0.1715(4) 0.3866(3) 0.10815(11) 0.0194(6) Uani 1 1 d . . . C2 C 0.1233(4) 0.2949(3) 0.14446(10) 0.0208(6) Uani 1 1 d . . . C9 C 0.4985(4) 0.3601(5) 0.12892(18) 0.0293(10) Uani 1 1 d . . . C10 C 0.4013(5) 0.4663(4) 0.05001(12) 0.0303(8) Uani 1 1 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0268(3) 0.0275(3) 0.0257(3) 0.00045(8) -0.00537(8) -0.00195(8) S1 0.0237(4) 0.0212(4) 0.0240(4) -0.0016(3) 0.0057(3) 0.0008(3) O3 0.0343(17) 0.0461(17) 0.0311(15) 0.0098(11) 0.0076(12) 0.0018(12) C3 0.0189(18) 0.021(2) 0.0204(19) -0.0006(13) 0.0008(10) -0.0051(10) C7 0.0304(19) 0.0366(18) 0.0262(17) -0.0046(14) 0.0068(15) -0.0128(15) C8 0.0233(17) 0.024(2) 0.0249(17) 0.0002(14) -0.0008(11) -0.0060(12) C4 0.0243(16) 0.0298(17) 0.0312(17) -0.0001(13) 0.0031(13) 0.0036(13) C5 0.036(2) 0.033(2) 0.044(2) -0.0011(16) 0.0158(17) 0.0044(17) C6 0.033(2) 0.0312(19) 0.0404(19) -0.0122(15) 0.0138(15) -0.0083(15) O2 0.0297(14) 0.0326(14) 0.0297(13) 0.0002(9) 0.0047(10) 0.0107(11) N1 0.0230(15) 0.0237(13) 0.0210(13) -0.0032(10) -0.0016(10) -0.0013(11) O4 0.0349(15) 0.0302(13) 0.0370(13) 0.0077(10) 0.0086(11) 0.0097(11) O1 0.0357(14) 0.0198(12) 0.0317(13) 0.0043(9) 0.0073(11) 0.0075(10) C1 0.0169(14) 0.0185(14) 0.0227(14) -0.0020(10) 0.0008(11) 0.0007(11) C2 0.0200(14) 0.0191(15) 0.0233(14) -0.0020(11) -0.0026(11) -0.0018(11) C9 0.024(2) 0.034(3) 0.030(2) 0.0011(15) -0.0032(12) 0.0041(12) C10 0.0300(19) 0.0314(19) 0.0295(15) 0.0059(13) 0.0076(14) -0.0025(15) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 C1 2.195(3) . ? Ag1 O4 2.305(3) 7 ? Ag1 O2 2.595(3) . ? S1 C1 1.771(3) . ? S1 C10 1.791(4) . ? S1 C9 1.806(5) . ? O3 N1 1.234(4) . ? C3 C4 1.384(5) . ? C3 C8 1.393(6) . ? C3 C2 1.504(5) . ? C7 C6 1.384(6) . ? C7 C8 1.400(5) . ? C4 C5 1.403(5) . ? C5 C6 1.390(6) . ? O2 N1 1.249(4) . ? N1 O4 1.269(4) . ? O4 Ag1 2.305(3) 7_565 ? O1 C2 1.233(4) . ? C1 C2 1.454(4) . ? 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_3 _geom_angle_publ_flag C1 Ag1 O4 158.81(11) . 7 ? C1 Ag1 O2 112.96(10) . . ? O4 Ag1 O2 83.40(9) 7 . ? C1 S1 C10 100.30(17) . . ? C1 S1 C9 105.53(18) . . ? C10 S1 C9 98.7(2) . . ? C4 C3 C8 119.5(4) . . ? C4 C3 C2 122.4(4) . . ? C8 C3 C2 118.1(3) . . ? C6 C7 C8 120.2(4) . . ? C3 C8 C7 120.0(4) . . ? C3 C4 C5 120.8(4) . . ? C6 C5 C4 119.4(4) . . ? C7 C6 C5 120.1(3) . . ? N1 O2 Ag1 116.4(2) . . ? O3 N1 O2 121.2(3) . . ? O3 N1 O4 120.3(3) . . ? O2 N1 O4 118.5(3) . . ? N1 O4 Ag1 111.9(2) . 7_565 ? C2 C1 S1 109.1(2) . . ? C2 C1 Ag1 107.4(2) . . ? S1 C1 Ag1 108.38(16) . . ? O1 C2 C1 123.4(3) . . ? O1 C2 C3 119.9(3) . . ? C1 C2 C3 116.7(3) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 77.01 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.859 _refine_diff_density_min -0.893 _refine_diff_density_rms 0.130