# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_email darrin@science.uottawa.ca _publ_contact_author_name 'Richeson, Darrin' _publ_author_name 'Darrin Richeson' data_dr25a _database_code_depnum_ccdc_archive 'CCDC 809218' #TrackingRef '- structures3_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47.50 H51 Ag F3 N3 O3 S' _chemical_formula_weight 908.84 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' F F 0.0171 0.0103 '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 Orthorhombic _symmetry_space_group_name_H-M Fdd2 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x+1/4, -y+1/4, z+1/4' '-x+1/4, y+1/4, z+1/4' 'x, y+1/2, z+1/2' '-x, -y+1/2, z+1/2' 'x+1/4, -y+3/4, z+3/4' '-x+1/4, y+3/4, z+3/4' 'x+1/2, y, z+1/2' '-x+1/2, -y, z+1/2' 'x+3/4, -y+1/4, z+3/4' '-x+3/4, y+1/4, z+3/4' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z' 'x+3/4, -y+3/4, z+1/4' '-x+3/4, y+3/4, z+1/4' _cell_length_a 46.000(6) _cell_length_b 47.725(6) _cell_length_c 8.9835(12) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 19722(4) _cell_formula_units_Z 16 _cell_measurement_temperature 203(2) _cell_measurement_reflns_used 9197 _cell_measurement_theta_min 2.35 _cell_measurement_theta_max 26.32 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.30 _exptl_crystal_density_meas n/a _exptl_crystal_density_diffrn 1.224 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7536 _exptl_absorpt_coefficient_mu 0.501 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8641 _exptl_absorpt_correction_T_max 0.8641 _exptl_absorpt_process_details 'SADABS, Bruker (2000)' _exptl_special_details ; Data collection is performed with three batch runs at phi = 0.00 deg (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg (650 frames). Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any), and treated with multi-scan absorption corrections (if required). All symmetry-equivalent reflections are merged for centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data. ; _diffrn_ambient_temperature 203(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 41604 _diffrn_reflns_av_R_equivalents 0.0469 _diffrn_reflns_av_sigmaI/netI 0.0497 _diffrn_reflns_limit_h_min -57 _diffrn_reflns_limit_h_max 57 _diffrn_reflns_limit_k_min -59 _diffrn_reflns_limit_k_max 59 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_theta_min 1.71 _diffrn_reflns_theta_max 26.41 _reflns_number_total 10041 _reflns_number_gt 7171 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker (2000)' _computing_cell_refinement 'SMART, Bruker (2000)' _computing_data_reduction 'XPREP, Bruker (2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, Bruker (2000)' _computing_publication_material 'SHELXTL, Bruker (2000)' _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^)+(0.1006P)^2^+103.6141P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.02(4) _refine_ls_number_reflns 10041 _refine_ls_number_parameters 709 _refine_ls_number_restraints 352 _refine_ls_R_factor_all 0.1037 _refine_ls_R_factor_gt 0.0680 _refine_ls_wR_factor_ref 0.1966 _refine_ls_wR_factor_gt 0.1699 _refine_ls_goodness_of_fit_ref 1.048 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.001 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 0.077894(12) 0.085253(11) 0.22193(8) 0.0736(2) Uani 1 1 d . B . S1 S 0.13478(3) 0.13559(3) 0.2084(2) 0.0458(3) Uani 1 1 d . B . F1 F 0.17734(15) 0.17060(17) 0.1651(13) 0.158(4) Uani 1 1 d . B . F2 F 0.14472(17) 0.17065(18) -0.0062(10) 0.152(3) Uani 1 1 d . B . F3 F 0.1749(2) 0.1375(2) 0.0076(9) 0.175(4) Uani 1 1 d . B . N1 N 0.11187(13) 0.05053(12) 0.3435(10) 0.077(2) Uani 1 1 d . . . N2 N 0.09454(10) 0.10046(10) 0.4553(7) 0.0483(12) Uani 1 1 d . . . N3 N 0.04675(12) 0.12278(11) 0.3305(8) 0.0515(14) Uani 1 1 d . . . O1 O 0.11677(12) 0.11963(12) 0.1068(6) 0.0687(14) Uani 1 1 d . . . O2 O 0.15428(10) 0.11873(11) 0.2931(6) 0.0635(13) Uani 1 1 d . . . O3 O 0.11996(12) 0.15739(11) 0.2825(6) 0.0670(14) Uani 1 1 d . . . C1 C 0.12720(13) 0.06107(13) 0.4459(10) 0.062(2) Uani 1 1 d . A . C2 C 0.11655(15) 0.08676(15) 0.5211(8) 0.0576(19) Uani 1 1 d . A . C3 C 0.1331(4) 0.1028(4) 0.658(2) 0.048(4) Uani 0.50 1 d P A 1 H3A H 0.1501 0.0951 0.6997 0.058 Uiso 0.50 1 calc PR A 1 C4 C 0.1227(4) 0.1268(3) 0.7117(17) 0.055(3) Uani 0.50 1 d P A 1 H4A H 0.1323 0.1355 0.7916 0.066 Uiso 0.50 1 calc PR A 1 C5 C 0.0987(4) 0.1390(3) 0.6543(17) 0.047(4) Uani 0.50 1 d P A 1 H5A H 0.0913 0.1559 0.6928 0.057 Uiso 0.50 1 calc PR A 1 C3' C 0.1227(5) 0.0906(4) 0.6521(19) 0.055(5) Uani 0.50 1 d P A 2 H3'A H 0.1358 0.0788 0.7025 0.066 Uiso 0.50 1 calc PR A 2 C4' C 0.1102(3) 0.1121(4) 0.7196(17) 0.055(3) Uani 0.50 1 d P A 2 H4'A H 0.1161 0.1173 0.8158 0.066 Uiso 0.50 1 calc PR A 2 C5' C 0.0880(4) 0.1271(4) 0.6481(18) 0.050(4) Uani 0.50 1 d P A 2 H5'A H 0.0768 0.1401 0.7017 0.060 Uiso 0.50 1 calc PR A 2 C6 C 0.08324(15) 0.12312(15) 0.5157(8) 0.0548(18) Uani 1 1 d . A . C7 C 0.05786(13) 0.13667(13) 0.4388(8) 0.0496(15) Uani 1 1 d . A . C8 C 0.15442(16) 0.04779(14) 0.5064(7) 0.0555(17) Uani 1 1 d . . . C9 C 0.1555(2) 0.02085(18) 0.5584(10) 0.078(2) Uani 1 1 d . B . H9A H 0.1388 0.0095 0.5563 0.094 Uiso 1 1 calc R . . C10 C 0.1816(2) 0.01034(18) 0.6145(9) 0.078(3) Uani 1 1 d . . . H10A H 0.1821 -0.0080 0.6527 0.094 Uiso 1 1 calc R B . C11 C 0.2066(2) 0.02615(19) 0.6154(10) 0.081(3) Uani 1 1 d . B . H11A H 0.2242 0.0187 0.6511 0.097 Uiso 1 1 calc R . . C12 C 0.20534(19) 0.05296(19) 0.5632(10) 0.075(2) Uani 1 1 d . . . H12A H 0.2222 0.0641 0.5641 0.090 Uiso 1 1 calc R B . C13 C 0.17978(15) 0.06397(15) 0.5091(7) 0.0540(16) Uani 1 1 d . B . H13A H 0.1794 0.0825 0.4737 0.065 Uiso 1 1 calc R . . C14 C 0.04711(13) 0.16387(14) 0.4989(7) 0.0481(15) Uani 1 1 d . . . C15 C 0.01912(15) 0.16602(17) 0.5467(7) 0.0568(18) Uani 1 1 d . B . H15A H 0.0064 0.1507 0.5386 0.068 Uiso 1 1 calc R . . C16 C 0.00928(19) 0.1921(2) 0.6099(9) 0.077(3) Uani 1 1 d . . . H16A H -0.0096 0.1937 0.6492 0.093 Uiso 1 1 calc R B . C17 C 0.0282(2) 0.2146(2) 0.6116(10) 0.086(3) Uani 1 1 d . B . H17A H 0.0219 0.2319 0.6500 0.103 Uiso 1 1 calc R . . C18 C 0.0561(2) 0.2120(2) 0.5575(10) 0.082(3) Uani 1 1 d . . . H18A H 0.0686 0.2275 0.5562 0.098 Uiso 1 1 calc R B . C19 C 0.06530(16) 0.18663(14) 0.5060(7) 0.0540(16) Uani 1 1 d . B . H19A H 0.0847 0.1847 0.4745 0.065 Uiso 1 1 calc R . . C20 C 0.1158(3) 0.0244(3) 0.310(2) 0.046(3) Uani 0.50 1 d PU B 1 C21 C 0.1001(3) 0.0021(3) 0.362(2) 0.057(3) Uani 0.50 1 d PU B 1 C22 C 0.1009(4) -0.0225(3) 0.280(2) 0.075(4) Uani 0.50 1 d PU B 1 H22A H 0.0883 -0.0371 0.3074 0.090 Uiso 0.50 1 calc PR B 1 C23 C 0.1185(6) -0.0265(5) 0.163(3) 0.081(5) Uani 0.50 1 d PU B 1 H23A H 0.1196 -0.0441 0.1159 0.097 Uiso 0.50 1 calc PR B 1 C24 C 0.1352(4) -0.0037(4) 0.113(2) 0.073(3) Uani 0.50 1 d PU B 1 H24A H 0.1464 -0.0056 0.0261 0.087 Uiso 0.50 1 calc PR B 1 C25 C 0.1354(5) 0.0212(4) 0.189(2) 0.049(3) Uani 0.50 1 d PU B 1 C26 C 0.0802(3) 0.0050(3) 0.497(2) 0.074(4) Uani 0.50 1 d PU B 1 H26A H 0.0885 0.0204 0.5566 0.088 Uiso 0.50 1 calc PR B 1 C27 C 0.0499(4) 0.0130(5) 0.468(3) 0.102(6) Uani 0.50 1 d PU B 1 H27A H 0.0495 0.0298 0.4074 0.153 Uiso 0.50 1 calc PR B 1 H27B H 0.0402 0.0166 0.5619 0.153 Uiso 0.50 1 calc PR B 1 H27C H 0.0401 -0.0020 0.4162 0.153 Uiso 0.50 1 calc PR B 1 C28 C 0.0817(5) -0.0211(4) 0.597(2) 0.089(5) Uani 0.50 1 d PU B 1 H28A H 0.0687 -0.0186 0.6813 0.133 Uiso 0.50 1 calc PR B 1 H28B H 0.1014 -0.0236 0.6329 0.133 Uiso 0.50 1 calc PR B 1 H28C H 0.0758 -0.0375 0.5408 0.133 Uiso 0.50 1 calc PR B 1 C29 C 0.1555(5) 0.0451(5) 0.1387(19) 0.053(3) Uani 0.50 1 d PU B 1 H29A H 0.1530 0.0610 0.2082 0.064 Uiso 0.50 1 calc PR B 1 C30 C 0.1876(5) 0.0355(6) 0.146(3) 0.068(6) Uani 0.50 1 d PU B 1 H30A H 0.2001 0.0507 0.1133 0.102 Uiso 0.50 1 calc PR B 1 H30B H 0.1903 0.0195 0.0806 0.102 Uiso 0.50 1 calc PR B 1 H30C H 0.1925 0.0303 0.2469 0.102 Uiso 0.50 1 calc PR B 1 C31 C 0.1490(5) 0.0555(5) -0.0206(19) 0.086(5) Uani 0.50 1 d PU B 1 H31A H 0.1625 0.0702 -0.0469 0.129 Uiso 0.50 1 calc PR B 1 H31B H 0.1293 0.0627 -0.0249 0.129 Uiso 0.50 1 calc PR B 1 H31C H 0.1510 0.0400 -0.0900 0.129 Uiso 0.50 1 calc PR B 1 C20' C 0.1220(4) 0.0263(3) 0.224(2) 0.039(3) Uani 0.50 1 d PU B 2 C21' C 0.1038(3) 0.0022(3) 0.233(2) 0.065(3) Uani 0.50 1 d PU B 2 C22' C 0.1111(5) -0.0194(4) 0.130(3) 0.074(5) Uani 0.50 1 d PU B 2 H22B H 0.1012 -0.0366 0.1395 0.089 Uiso 0.50 1 calc PR B 2 C23' C 0.1312(4) -0.0172(3) 0.019(2) 0.079(4) Uani 0.50 1 d PU B 2 H23B H 0.1327 -0.0309 -0.0561 0.094 Uiso 0.50 1 calc PR B 2 C24' C 0.1492(3) 0.0056(3) 0.0186(18) 0.058(3) Uani 0.50 1 d PU B 2 H24B H 0.1647 0.0065 -0.0494 0.070 Uiso 0.50 1 calc PR B 2 C25' C 0.1446(3) 0.0283(3) 0.1229(18) 0.038(2) Uani 0.50 1 d PU B 2 C26' C 0.0803(4) 0.0004(4) 0.337(3) 0.081(4) Uani 0.50 1 d PU B 2 H26B H 0.0831 0.0151 0.4127 0.097 Uiso 0.50 1 calc PR B 2 C27' C 0.0515(4) 0.0047(5) 0.267(2) 0.094(6) Uani 0.50 1 d PU B 2 H27D H 0.0511 0.0228 0.2183 0.141 Uiso 0.50 1 calc PR B 2 H27E H 0.0366 0.0041 0.3433 0.141 Uiso 0.50 1 calc PR B 2 H27F H 0.0480 -0.0099 0.1945 0.141 Uiso 0.50 1 calc PR B 2 C28' C 0.0781(5) -0.0286(4) 0.419(3) 0.114(8) Uani 0.50 1 d PU B 2 H28D H 0.0963 -0.0327 0.4686 0.170 Uiso 0.50 1 calc PR B 2 H28E H 0.0739 -0.0433 0.3474 0.170 Uiso 0.50 1 calc PR B 2 H28F H 0.0626 -0.0279 0.4923 0.170 Uiso 0.50 1 calc PR B 2 C29' C 0.1668(4) 0.0516(3) 0.1123(19) 0.046(3) Uani 0.50 1 d PU B 2 H29B H 0.1609 0.0657 0.1873 0.055 Uiso 0.50 1 calc PR B 2 C30' C 0.1969(4) 0.0413(4) 0.161(3) 0.051(4) Uani 0.50 1 d PU B 2 H30D H 0.1953 0.0320 0.2570 0.077 Uiso 0.50 1 calc PR B 2 H30E H 0.2100 0.0572 0.1695 0.077 Uiso 0.50 1 calc PR B 2 H30F H 0.2044 0.0282 0.0881 0.077 Uiso 0.50 1 calc PR B 2 C31' C 0.1671(4) 0.0673(3) -0.039(2) 0.071(4) Uani 0.50 1 d PU B 2 H31D H 0.1475 0.0733 -0.0630 0.107 Uiso 0.50 1 calc PR B 2 H31E H 0.1742 0.0549 -0.1159 0.107 Uiso 0.50 1 calc PR B 2 H31F H 0.1797 0.0835 -0.0314 0.107 Uiso 0.50 1 calc PR B 2 C32 C 0.02248(12) 0.13244(13) 0.2415(9) 0.0543(18) Uani 1 1 d . B . C33 C -0.00358(16) 0.11703(15) 0.2621(14) 0.085(3) Uani 1 1 d . . . C34 C -0.02606(16) 0.1223(2) 0.1598(19) 0.124(6) Uani 1 1 d . B . H34A H -0.0434 0.1121 0.1681 0.149 Uiso 1 1 calc R . . C35 C -0.0237(2) 0.1415(2) 0.0506(16) 0.107(4) Uani 1 1 d . . . H35A H -0.0390 0.1443 -0.0174 0.128 Uiso 1 1 calc R B . C36 C 0.00168(18) 0.15697(18) 0.0408(12) 0.082(3) Uani 1 1 d . B . H36A H 0.0031 0.1706 -0.0345 0.099 Uiso 1 1 calc R . . C37 C 0.02492(14) 0.15343(14) 0.1359(9) 0.0560(18) Uani 1 1 d . . . C38 C -0.0051(9) 0.0955(10) 0.416(6) 0.13(2) Uani 0.50 1 d P B 1 H38A H 0.0128 0.0975 0.4761 0.158 Uiso 0.50 1 calc PR B 1 C39 C -0.0079(9) 0.0679(7) 0.364(5) 0.162(16) Uani 0.50 1 d P B 1 H39A H -0.0080 0.0551 0.4475 0.243 Uiso 0.50 1 calc PR B 1 H39B H 0.0083 0.0636 0.2989 0.243 Uiso 0.50 1 calc PR B 1 H39C H -0.0260 0.0661 0.3087 0.243 Uiso 0.50 1 calc PR B 1 C40 C -0.0327(11) 0.0998(9) 0.516(5) 0.22(3) Uani 0.50 1 d P B 1 H40A H -0.0316 0.0873 0.6016 0.331 Uiso 0.50 1 calc PR B 1 H40B H -0.0500 0.0955 0.4593 0.331 Uiso 0.50 1 calc PR B 1 H40C H -0.0334 0.1190 0.5504 0.331 Uiso 0.50 1 calc PR B 1 C38' C -0.0091(7) 0.0953(10) 0.344(5) 0.083(10) Uani 0.50 1 d P B 2 H38B H 0.0058 0.0954 0.4238 0.100 Uiso 0.50 1 calc PR B 2 C39' C -0.0063(6) 0.0652(4) 0.263(3) 0.099(8) Uani 0.50 1 d P B 2 H39D H 0.0134 0.0627 0.2269 0.148 Uiso 0.50 1 calc PR B 2 H39E H -0.0197 0.0644 0.1795 0.148 Uiso 0.50 1 calc PR B 2 H39F H -0.0109 0.0504 0.3330 0.148 Uiso 0.50 1 calc PR B 2 C40' C -0.0373(5) 0.0987(5) 0.421(3) 0.087(7) Uani 0.50 1 d P B 2 H40D H -0.0375 0.1165 0.4734 0.130 Uiso 0.50 1 calc PR B 2 H40E H -0.0400 0.0835 0.4911 0.130 Uiso 0.50 1 calc PR B 2 H40F H -0.0529 0.0984 0.3479 0.130 Uiso 0.50 1 calc PR B 2 C41 C 0.05105(14) 0.17219(16) 0.1233(8) 0.0541(16) Uani 1 1 d . B . H41A H 0.0650 0.1666 0.2018 0.065 Uiso 1 1 calc R . . C42 C 0.0667(2) 0.1695(3) -0.0288(11) 0.100(3) Uani 1 1 d . . . H42A H 0.0719 0.1501 -0.0460 0.150 Uiso 1 1 calc R B . H42B H 0.0841 0.1809 -0.0283 0.150 Uiso 1 1 calc R . . H42C H 0.0538 0.1759 -0.1074 0.150 Uiso 1 1 calc R . . C43 C 0.04294(17) 0.20257(14) 0.1494(9) 0.0610(18) Uani 1 1 d . . . H43A H 0.0330 0.2043 0.2443 0.091 Uiso 1 1 calc R B . H43B H 0.0302 0.2089 0.0703 0.091 Uiso 1 1 calc R . . H43C H 0.0604 0.2140 0.1505 0.091 Uiso 1 1 calc R . . C44 C 0.1592(3) 0.1553(3) 0.0892(16) 0.115(5) Uani 1 1 d . . . C45 C 0.02401(18) 0.0545(2) -0.1082(16) 0.087(6) Uani 0.50 1 d PG B . C46 C 0.0466(2) 0.03516(17) -0.1101(16) 0.090(6) Uani 0.50 1 d PGD . . H46A H 0.0426 0.0160 -0.1235 0.108 Uiso 0.50 1 calc PR . . C47 C 0.0751(2) 0.0441(3) -0.0921(16) 0.085(6) Uani 0.50 1 d PG B . H47A H 0.0904 0.0310 -0.0933 0.102 Uiso 0.50 1 calc PR . . C48 C 0.08108(19) 0.0724(3) -0.0722(14) 0.128(11) Uani 0.50 1 d PG . . H48A H 0.1004 0.0785 -0.0600 0.153 Uiso 0.50 1 calc PR B . C49 C 0.0585(3) 0.0918(2) -0.0703(16) 0.110(9) Uani 0.50 1 d PG B . H49A H 0.0625 0.1109 -0.0569 0.132 Uiso 0.50 1 calc PR . . C50 C 0.0300(2) 0.08282(19) -0.0883(18) 0.109(10) Uani 0.50 1 d PGD . . H50A H 0.0147 0.0959 -0.0871 0.131 Uiso 0.50 1 calc PR B . C51 C -0.0069(5) 0.0443(5) -0.124(4) 0.171(16) Uani 0.50 1 d PD . . H51B H -0.0201 0.0602 -0.1202 0.257 Uiso 0.50 1 calc PR B . H51C H -0.0114 0.0315 -0.0431 0.257 Uiso 0.50 1 calc PR . . H51D H -0.0091 0.0347 -0.2183 0.257 Uiso 0.50 1 calc PR . . 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 0.0524(3) 0.0425(2) 0.1260(5) -0.0219(3) -0.0313(3) 0.0061(2) S1 0.0371(7) 0.0459(7) 0.0545(9) 0.0055(8) 0.0026(7) 0.0001(6) F1 0.075(4) 0.128(6) 0.273(12) 0.062(7) 0.008(5) -0.044(4) F2 0.137(6) 0.171(7) 0.147(6) 0.104(6) 0.033(5) 0.021(5) F3 0.150(6) 0.249(10) 0.127(6) 0.069(6) 0.092(5) 0.069(7) N1 0.038(3) 0.036(3) 0.156(7) 0.012(4) -0.024(4) -0.004(2) N2 0.038(2) 0.043(2) 0.064(3) 0.014(3) 0.009(2) 0.004(2) N3 0.030(2) 0.037(3) 0.087(4) 0.005(3) 0.004(3) 0.000(2) O1 0.074(4) 0.072(3) 0.060(3) -0.011(3) -0.017(3) 0.006(3) O2 0.044(3) 0.072(3) 0.075(3) 0.023(3) -0.012(2) -0.001(2) O3 0.069(3) 0.054(3) 0.079(4) -0.016(2) 0.006(3) 0.006(2) C1 0.036(3) 0.043(3) 0.107(6) 0.035(4) 0.018(4) 0.003(3) C2 0.049(4) 0.066(4) 0.058(5) 0.029(3) 0.014(3) 0.023(3) C3 0.059(10) 0.052(10) 0.034(8) -0.007(8) -0.015(7) 0.012(7) C4 0.083(10) 0.051(8) 0.031(7) -0.013(7) -0.017(8) 0.011(7) C5 0.070(10) 0.035(7) 0.037(7) -0.023(6) -0.012(7) 0.003(7) C3' 0.083(14) 0.057(11) 0.024(8) 0.004(8) -0.002(8) 0.034(9) C4' 0.063(9) 0.066(9) 0.035(7) -0.006(8) -0.009(7) 0.014(7) C5' 0.051(9) 0.052(9) 0.047(9) -0.025(8) -0.004(7) 0.020(7) C6 0.053(4) 0.061(4) 0.050(4) 0.024(3) 0.018(3) 0.023(3) C7 0.044(3) 0.042(3) 0.062(4) 0.012(3) 0.015(3) 0.000(3) C8 0.067(4) 0.054(4) 0.045(4) 0.009(3) 0.012(3) 0.015(3) C9 0.088(6) 0.067(5) 0.079(5) 0.025(4) 0.022(5) 0.031(5) C10 0.119(8) 0.056(5) 0.060(5) 0.006(4) 0.008(5) 0.053(5) C11 0.105(7) 0.068(5) 0.070(5) -0.017(4) -0.033(5) 0.039(5) C12 0.063(5) 0.083(6) 0.078(5) -0.020(4) -0.025(4) 0.015(4) C13 0.054(4) 0.057(4) 0.051(4) 0.004(3) -0.008(3) 0.013(3) C14 0.044(3) 0.061(4) 0.040(3) 0.003(3) 0.003(3) 0.018(3) C15 0.041(3) 0.086(5) 0.043(3) 0.013(3) 0.025(3) 0.004(3) C16 0.063(5) 0.109(7) 0.060(5) -0.005(5) 0.003(4) 0.045(5) C17 0.083(6) 0.102(7) 0.073(6) -0.049(5) -0.014(5) 0.032(6) C18 0.072(5) 0.087(6) 0.087(6) -0.033(5) -0.024(5) 0.017(5) C19 0.057(4) 0.059(4) 0.046(4) -0.010(3) 0.003(3) 0.007(3) C20 0.043(7) 0.033(5) 0.061(8) 0.003(6) -0.008(5) 0.011(4) C21 0.047(7) 0.034(5) 0.090(8) 0.005(5) -0.020(5) -0.005(5) C22 0.078(9) 0.032(5) 0.114(10) -0.005(6) -0.023(7) -0.001(6) C23 0.078(12) 0.055(9) 0.110(12) -0.029(9) -0.033(8) 0.008(8) C24 0.065(8) 0.060(7) 0.094(10) -0.026(7) -0.010(7) 0.020(6) C25 0.054(8) 0.051(7) 0.042(8) -0.008(6) -0.019(6) 0.012(6) C26 0.060(7) 0.047(7) 0.114(11) 0.007(6) 0.002(7) -0.019(6) C27 0.073(8) 0.140(17) 0.094(13) 0.034(13) 0.005(9) 0.012(10) C28 0.096(13) 0.087(12) 0.084(12) 0.027(9) -0.004(9) -0.008(10) C29 0.070(10) 0.058(8) 0.032(7) -0.002(6) 0.017(7) 0.016(7) C30 0.064(9) 0.076(15) 0.064(10) -0.028(10) -0.021(9) -0.009(9) C31 0.105(13) 0.114(14) 0.039(8) 0.009(8) 0.007(8) 0.019(11) C20' 0.043(7) 0.019(5) 0.056(9) 0.007(6) -0.007(6) -0.002(4) C21' 0.064(6) 0.039(6) 0.093(9) 0.003(6) -0.003(6) -0.014(5) C22' 0.073(11) 0.034(8) 0.117(13) -0.014(8) -0.023(8) -0.015(7) C23' 0.074(9) 0.054(7) 0.107(11) -0.041(8) -0.017(7) -0.005(6) C24' 0.063(8) 0.043(6) 0.069(9) -0.017(6) -0.005(6) 0.009(5) C25' 0.040(6) 0.025(5) 0.051(8) -0.008(5) -0.010(5) 0.019(4) C26' 0.073(8) 0.061(8) 0.108(11) 0.018(7) 0.000(6) -0.032(7) C27' 0.073(7) 0.099(13) 0.110(16) 0.006(11) -0.008(9) -0.021(9) C28' 0.101(14) 0.075(11) 0.17(2) 0.049(12) 0.007(12) -0.032(10) C29' 0.052(8) 0.046(7) 0.040(7) -0.012(5) 0.022(6) 0.004(5) C30' 0.054(8) 0.045(8) 0.054(10) -0.015(7) 0.000(8) -0.010(7) C31' 0.086(11) 0.061(8) 0.067(9) 0.010(8) 0.017(8) 0.010(8) C32 0.024(3) 0.052(3) 0.088(5) -0.023(4) -0.014(3) 0.002(2) C33 0.044(4) 0.041(4) 0.171(10) -0.023(5) 0.010(5) -0.007(3) C34 0.026(4) 0.074(6) 0.272(18) -0.072(9) -0.039(6) 0.006(4) C35 0.060(5) 0.072(6) 0.189(12) -0.057(7) -0.063(7) 0.028(5) C36 0.057(5) 0.072(5) 0.118(7) -0.032(5) -0.043(5) 0.010(4) C37 0.044(3) 0.042(3) 0.082(5) -0.020(3) -0.018(3) 0.014(3) C38 0.043(12) 0.071(16) 0.28(7) 0.04(3) -0.03(3) -0.037(10) C39 0.18(3) 0.09(2) 0.21(4) -0.06(3) 0.06(3) 0.026(19) C40 0.26(5) 0.18(3) 0.22(5) -0.02(3) 0.21(5) -0.07(3) C38' 0.031(13) 0.070(15) 0.15(3) -0.017(17) -0.002(13) -0.016(11) C39' 0.121(17) 0.048(10) 0.13(2) -0.012(12) 0.040(16) -0.006(10) C40' 0.067(11) 0.071(11) 0.12(2) 0.012(13) 0.036(13) -0.009(9) C41 0.043(3) 0.071(4) 0.048(4) 0.003(3) -0.004(3) 0.009(3) C42 0.087(6) 0.159(10) 0.055(5) -0.002(6) -0.007(5) 0.058(6) C43 0.067(4) 0.050(4) 0.066(4) 0.010(3) -0.009(3) -0.008(3) C44 0.075(7) 0.133(10) 0.138(10) 0.080(9) 0.042(7) 0.021(7) C45 0.059(10) 0.114(15) 0.088(12) -0.008(11) -0.019(9) -0.029(10) C46 0.135(18) 0.052(9) 0.083(12) -0.002(8) -0.014(12) -0.008(10) C47 0.047(8) 0.085(12) 0.125(16) -0.035(11) -0.013(9) 0.017(8) C48 0.109(17) 0.22(3) 0.050(11) -0.011(14) -0.020(10) -0.091(19) C49 0.18(2) 0.069(11) 0.084(14) -0.032(10) 0.038(15) -0.058(14) C50 0.037(8) 0.043(8) 0.25(3) -0.034(12) 0.012(12) 0.008(6) C51 0.060(13) 0.27(4) 0.18(3) -0.07(3) -0.006(15) -0.046(19) _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 N2 2.347(6) . ? Ag1 N3 2.492(6) . ? Ag1 N1 2.526(6) . ? Ag1 O1 2.638(6) . ? Ag1 C48 2.716(13) . ? S1 O3 1.411(5) . ? S1 O2 1.425(5) . ? S1 O1 1.449(6) . ? S1 C44 1.815(10) . ? F1 C44 1.302(19) . ? F2 C44 1.310(13) . ? F3 C44 1.332(16) . ? N1 C1 1.263(11) . ? N1 C20 1.298(14) . ? N1 C20' 1.64(2) . ? N2 C6 1.317(9) . ? N2 C2 1.342(8) . ? N3 C7 1.284(9) . ? N3 C32 1.449(9) . ? C1 C2 1.483(10) . ? C1 C8 1.505(10) . ? C2 C3' 1.225(19) . ? C2 C3 1.642(18) . ? C3 C4 1.33(2) . ? C4 C5 1.35(2) . ? C5 C6 1.622(16) . ? C3' C4' 1.33(2) . ? C4' C5' 1.40(2) . ? C5' C6 1.224(17) . ? C6 C7 1.503(9) . ? C7 C14 1.491(9) . ? C8 C9 1.369(10) . ? C8 C13 1.399(10) . ? C9 C10 1.395(13) . ? C10 C11 1.378(14) . ? C11 C12 1.364(13) . ? C12 C13 1.376(10) . ? C14 C15 1.361(9) . ? C14 C19 1.373(10) . ? C15 C16 1.440(11) . ? C16 C17 1.382(14) . ? C17 C18 1.377(13) . ? C18 C19 1.363(11) . ? C20 C21 1.36(2) . ? C20 C25 1.42(3) . ? C21 C22 1.39(2) . ? C21 C26 1.53(3) . ? C22 C23 1.34(4) . ? C23 C24 1.41(3) . ? C24 C25 1.37(2) . ? C25 C29 1.53(3) . ? C26 C27 1.47(2) . ? C26 C28 1.54(2) . ? C29 C30 1.54(3) . ? C29 C31 1.54(2) . ? C20' C25' 1.38(2) . ? C20' C21' 1.426(18) . ? C21' C22' 1.42(3) . ? C21' C26' 1.43(3) . ? C22' C23' 1.37(4) . ? C23' C24' 1.37(2) . ? C24' C25' 1.450(18) . ? C25' C29' 1.51(2) . ? C26' C27' 1.48(3) . ? C26' C28' 1.57(2) . ? C29' C30' 1.53(2) . ? C29' C31' 1.55(3) . ? C32 C37 1.385(11) . ? C32 C33 1.419(10) . ? C33 C38' 1.30(5) . ? C33 C34 1.406(16) . ? C33 C38 1.72(5) . ? C34 C35 1.345(18) . ? C35 C36 1.387(14) . ? C36 C37 1.379(10) . ? C37 C41 1.503(10) . ? C38 C39 1.40(5) . ? C38 C40 1.57(6) . ? C38' C40' 1.48(4) . ? C38' C39' 1.62(4) . ? C41 C43 1.516(10) . ? C41 C42 1.549(12) . ? C45 C46 1.3900 . ? C45 C50 1.3900 . ? C45 C51 1.51(2) . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.3900 . ? C49 C50 1.3900 . ? 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 N2 Ag1 N3 67.40(18) . . ? N2 Ag1 N1 67.3(2) . . ? N3 Ag1 N1 131.1(3) . . ? N2 Ag1 O1 86.37(16) . . ? N3 Ag1 O1 95.52(18) . . ? N1 Ag1 O1 99.10(18) . . ? N2 Ag1 C48 157.1(2) . . ? N3 Ag1 C48 125.0(3) . . ? N1 Ag1 C48 103.9(4) . . ? O1 Ag1 C48 73.9(2) . . ? O3 S1 O2 117.9(4) . . ? O3 S1 O1 114.1(3) . . ? O2 S1 O1 113.6(3) . . ? O3 S1 C44 101.3(5) . . ? O2 S1 C44 102.6(4) . . ? O1 S1 C44 104.8(6) . . ? C1 N1 C20 118.3(8) . . ? C1 N1 C20' 126.7(7) . . ? C20 N1 C20' 29.9(8) . . ? C1 N1 Ag1 113.5(4) . . ? C20 N1 Ag1 128.2(8) . . ? C20' N1 Ag1 110.7(7) . . ? C6 N2 C2 121.1(7) . . ? C6 N2 Ag1 119.6(5) . . ? C2 N2 Ag1 119.3(5) . . ? C7 N3 C32 124.1(6) . . ? C7 N3 Ag1 116.0(4) . . ? C32 N3 Ag1 117.1(4) . . ? S1 O1 Ag1 117.9(3) . . ? N1 C1 C2 118.4(6) . . ? N1 C1 C8 124.0(7) . . ? C2 C1 C8 117.3(7) . . ? C3' C2 N2 121.7(10) . . ? C3' C2 C1 119.0(10) . . ? N2 C2 C1 116.8(7) . . ? C3' C2 C3 25.8(11) . . ? N2 C2 C3 117.0(8) . . ? C1 C2 C3 125.1(8) . . ? C4 C3 C2 120.3(14) . . ? C3 C4 C5 121.9(15) . . ? C4 C5 C6 116.8(11) . . ? C2 C3' C4' 117.0(15) . . ? C3' C4' C5' 120.2(15) . . ? C6 C5' C4' 119.7(12) . . ? C5' C6 N2 117.2(9) . . ? C5' C6 C7 121.2(8) . . ? N2 C6 C7 118.1(7) . . ? C5' C6 C5 26.3(10) . . ? N2 C6 C5 121.8(7) . . ? C7 C6 C5 119.5(7) . . ? N3 C7 C6 115.8(6) . . ? N3 C7 C14 126.3(6) . . ? C6 C7 C14 117.8(6) . . ? C9 C8 C13 118.9(7) . . ? C9 C8 C1 123.2(7) . . ? C13 C8 C1 117.9(6) . . ? C8 C9 C10 119.4(9) . . ? C11 C10 C9 121.7(8) . . ? C12 C11 C10 118.3(8) . . ? C11 C12 C13 121.1(9) . . ? C12 C13 C8 120.5(7) . . ? C15 C14 C19 120.2(6) . . ? C15 C14 C7 119.6(6) . . ? C19 C14 C7 120.2(6) . . ? C14 C15 C16 119.1(8) . . ? C17 C16 C15 118.5(7) . . ? C16 C17 C18 120.9(8) . . ? C19 C18 C17 119.3(9) . . ? C18 C19 C14 121.9(7) . . ? N1 C20 C21 126.5(15) . . ? N1 C20 C25 111.6(14) . . ? C21 C20 C25 121.0(14) . . ? C20 C21 C22 117.7(17) . . ? C20 C21 C26 121.3(13) . . ? C22 C21 C26 120.8(14) . . ? C23 C22 C21 123.6(19) . . ? C22 C23 C24 118(2) . . ? C25 C24 C23 121(2) . . ? C24 C25 C20 117.8(19) . . ? C24 C25 C29 120(2) . . ? C20 C25 C29 121.8(14) . . ? C27 C26 C28 110.8(15) . . ? C27 C26 C21 117.0(17) . . ? C28 C26 C21 111.6(14) . . ? C30 C29 C25 110.1(17) . . ? C30 C29 C31 108.5(18) . . ? C25 C29 C31 113.0(18) . . ? C25' C20' C21' 122.2(17) . . ? C25' C20' N1 126.4(10) . . ? C21' C20' N1 111.4(16) . . ? C20' C21' C22' 114.4(18) . . ? C20' C21' C26' 121.9(17) . . ? C22' C21' C26' 123.7(15) . . ? C23' C22' C21' 125.1(17) . . ? C24' C23' C22' 118.3(16) . . ? C23' C24' C25' 120.4(16) . . ? C20' C25' C24' 118.9(15) . . ? C20' C25' C29' 126.9(12) . . ? C24' C25' C29' 114.2(14) . . ? C21' C26' C27' 113.1(19) . . ? C21' C26' C28' 114.3(18) . . ? C27' C26' C28' 105.3(15) . . ? C25' C29' C30' 110.9(13) . . ? C25' C29' C31' 114.6(15) . . ? C30' C29' C31' 113.5(14) . . ? C37 C32 C33 122.2(7) . . ? C37 C32 N3 123.1(6) . . ? C33 C32 N3 114.5(7) . . ? C38' C33 C32 130.8(15) . . ? C38' C33 C34 111.8(15) . . ? C32 C33 C34 116.3(10) . . ? C38' C33 C38 20(2) . . ? C32 C33 C38 116.7(13) . . ? C34 C33 C38 126.9(14) . . ? C35 C34 C33 122.7(9) . . ? C34 C35 C36 118.4(9) . . ? C37 C36 C35 123.3(10) . . ? C36 C37 C32 116.8(7) . . ? C36 C37 C41 120.0(8) . . ? C32 C37 C41 123.2(6) . . ? C39 C38 C40 104(3) . . ? C39 C38 C33 107(4) . . ? C40 C38 C33 115(3) . . ? C33 C38' C40' 110(3) . . ? C33 C38' C39' 116(3) . . ? C40' C38' C39' 112(3) . . ? C37 C41 C43 111.2(6) . . ? C37 C41 C42 112.9(7) . . ? C43 C41 C42 109.2(7) . . ? F1 C44 F2 110.7(12) . . ? F1 C44 F3 107.4(10) . . ? F2 C44 F3 105.7(12) . . ? F1 C44 S1 112.3(10) . . ? F2 C44 S1 111.2(8) . . ? F3 C44 S1 109.3(10) . . ? C46 C45 C50 120.0 . . ? C46 C45 C51 119.2(7) . . ? C50 C45 C51 120.7(7) . . ? C47 C46 C45 120.0 . . ? C48 C47 C46 120.0 . . ? C49 C48 C47 120.0 . . ? C49 C48 Ag1 78.4(6) . . ? C47 C48 Ag1 109.5(6) . . ? C48 C49 C50 120.0 . . ? C49 C50 C45 120.0 . . ? 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 N2 Ag1 N1 C1 -18.6(5) . . . . ? N3 Ag1 N1 C1 -42.1(7) . . . . ? O1 Ag1 N1 C1 63.5(6) . . . . ? C48 Ag1 N1 C1 139.0(6) . . . . ? N2 Ag1 N1 C20 163.9(12) . . . . ? N3 Ag1 N1 C20 140.5(12) . . . . ? O1 Ag1 N1 C20 -113.9(12) . . . . ? C48 Ag1 N1 C20 -38.4(12) . . . . ? N2 Ag1 N1 C20' -168.0(7) . . . . ? N3 Ag1 N1 C20' 168.6(6) . . . . ? O1 Ag1 N1 C20' -85.8(7) . . . . ? C48 Ag1 N1 C20' -10.3(7) . . . . ? N3 Ag1 N2 C6 -10.8(4) . . . . ? N1 Ag1 N2 C6 -171.9(5) . . . . ? O1 Ag1 N2 C6 86.7(5) . . . . ? C48 Ag1 N2 C6 116.8(9) . . . . ? N3 Ag1 N2 C2 172.8(5) . . . . ? N1 Ag1 N2 C2 11.7(4) . . . . ? O1 Ag1 N2 C2 -89.7(5) . . . . ? C48 Ag1 N2 C2 -59.6(10) . . . . ? N2 Ag1 N3 C7 15.8(4) . . . . ? N1 Ag1 N3 C7 39.3(6) . . . . ? O1 Ag1 N3 C7 -67.9(5) . . . . ? C48 Ag1 N3 C7 -142.1(5) . . . . ? N2 Ag1 N3 C32 177.9(5) . . . . ? N1 Ag1 N3 C32 -158.7(4) . . . . ? O1 Ag1 N3 C32 94.2(5) . . . . ? C48 Ag1 N3 C32 20.0(6) . . . . ? O3 S1 O1 Ag1 -72.3(4) . . . . ? O2 S1 O1 Ag1 66.7(4) . . . . ? C44 S1 O1 Ag1 177.8(4) . . . . ? N2 Ag1 O1 S1 0.4(3) . . . . ? N3 Ag1 O1 S1 67.2(4) . . . . ? N1 Ag1 O1 S1 -66.0(4) . . . . ? C48 Ag1 O1 S1 -167.9(5) . . . . ? C20 N1 C1 C2 -158.9(11) . . . . ? C20' N1 C1 C2 166.9(9) . . . . ? Ag1 N1 C1 C2 23.4(8) . . . . ? C20 N1 C1 C8 15.4(14) . . . . ? C20' N1 C1 C8 -18.8(13) . . . . ? Ag1 N1 C1 C8 -162.3(5) . . . . ? C6 N2 C2 C3' 16.5(15) . . . . ? Ag1 N2 C2 C3' -167.2(13) . . . . ? C6 N2 C2 C1 178.5(6) . . . . ? Ag1 N2 C2 C1 -5.2(7) . . . . ? C6 N2 C2 C3 -12.6(11) . . . . ? Ag1 N2 C2 C3 163.7(9) . . . . ? N1 C1 C2 C3' 148.8(14) . . . . ? C8 C1 C2 C3' -25.8(15) . . . . ? N1 C1 C2 N2 -13.6(9) . . . . ? C8 C1 C2 N2 171.7(6) . . . . ? N1 C1 C2 C3 178.5(10) . . . . ? C8 C1 C2 C3 3.8(12) . . . . ? C3' C2 C3 C4 -100(4) . . . . ? N2 C2 C3 C4 8(2) . . . . ? C1 C2 C3 C4 175.6(14) . . . . ? C2 C3 C4 C5 -1(3) . . . . ? C3 C4 C5 C6 0(3) . . . . ? N2 C2 C3' C4' -11(3) . . . . ? C1 C2 C3' C4' -172.6(14) . . . . ? C3 C2 C3' C4' 76(3) . . . . ? C2 C3' C4' C5' 8(3) . . . . ? C3' C4' C5' C6 -11(3) . . . . ? C4' C5' C6 N2 16(2) . . . . ? C4' C5' C6 C7 174.0(13) . . . . ? C4' C5' C6 C5 -92(3) . . . . ? C2 N2 C6 C5' -18.4(14) . . . . ? Ag1 N2 C6 C5' 165.3(11) . . . . ? C2 N2 C6 C7 -177.6(5) . . . . ? Ag1 N2 C6 C7 6.1(7) . . . . ? C2 N2 C6 C5 11.5(11) . . . . ? Ag1 N2 C6 C5 -164.8(8) . . . . ? C4 C5 C6 C5' 83(2) . . . . ? C4 C5 C6 N2 -4(2) . . . . ? C4 C5 C6 C7 -175.2(13) . . . . ? C32 N3 C7 C6 -179.2(6) . . . . ? Ag1 N3 C7 C6 -18.5(7) . . . . ? C32 N3 C7 C14 4.1(10) . . . . ? Ag1 N3 C7 C14 164.8(5) . . . . ? C5' C6 C7 N3 -149.2(12) . . . . ? N2 C6 C7 N3 9.1(9) . . . . ? C5 C6 C7 N3 -179.8(9) . . . . ? C5' C6 C7 C14 27.8(14) . . . . ? N2 C6 C7 C14 -173.9(6) . . . . ? C5 C6 C7 C14 -2.8(11) . . . . ? N1 C1 C8 C9 -53.5(11) . . . . ? C2 C1 C8 C9 120.9(8) . . . . ? N1 C1 C8 C13 126.5(8) . . . . ? C2 C1 C8 C13 -59.1(9) . . . . ? C13 C8 C9 C10 0.9(11) . . . . ? C1 C8 C9 C10 -179.1(7) . . . . ? C8 C9 C10 C11 -1.8(12) . . . . ? C9 C10 C11 C12 1.7(13) . . . . ? C10 C11 C12 C13 -0.8(13) . . . . ? C11 C12 C13 C8 -0.1(12) . . . . ? C9 C8 C13 C12 0.0(11) . . . . ? C1 C8 C13 C12 180.0(7) . . . . ? N3 C7 C14 C15 56.1(9) . . . . ? C6 C7 C14 C15 -120.6(7) . . . . ? N3 C7 C14 C19 -123.9(7) . . . . ? C6 C7 C14 C19 59.4(8) . . . . ? C19 C14 C15 C16 -2.4(10) . . . . ? C7 C14 C15 C16 177.6(6) . . . . ? C14 C15 C16 C17 3.9(11) . . . . ? C15 C16 C17 C18 -1.7(14) . . . . ? C16 C17 C18 C19 -2.0(14) . . . . ? C17 C18 C19 C14 3.5(13) . . . . ? C15 C14 C19 C18 -1.3(11) . . . . ? C7 C14 C19 C18 178.7(7) . . . . ? C1 N1 C20 C21 96.1(16) . . . . ? C20' N1 C20 C21 -149(3) . . . . ? Ag1 N1 C20 C21 -86.5(19) . . . . ? C1 N1 C20 C25 -95.1(15) . . . . ? C20' N1 C20 C25 20.1(14) . . . . ? Ag1 N1 C20 C25 82.3(13) . . . . ? N1 C20 C21 C22 159.1(15) . . . . ? C25 C20 C21 C22 -9(2) . . . . ? N1 C20 C21 C26 -15(2) . . . . ? C25 C20 C21 C26 177.0(14) . . . . ? C20 C21 C22 C23 8(3) . . . . ? C26 C21 C22 C23 -177.9(18) . . . . ? C21 C22 C23 C24 -6(3) . . . . ? C22 C23 C24 C25 6(3) . . . . ? C23 C24 C25 C20 -7(3) . . . . ? C23 C24 C25 C29 175.5(17) . . . . ? N1 C20 C25 C24 -161.1(14) . . . . ? C21 C20 C25 C24 8(2) . . . . ? N1 C20 C25 C29 17(2) . . . . ? C21 C20 C25 C29 -173.7(15) . . . . ? C20 C21 C26 C27 90(2) . . . . ? C22 C21 C26 C27 -83.9(19) . . . . ? C20 C21 C26 C28 -140.6(15) . . . . ? C22 C21 C26 C28 45(2) . . . . ? C24 C25 C29 C30 -60(2) . . . . ? C20 C25 C29 C30 122.1(19) . . . . ? C24 C25 C29 C31 61(2) . . . . ? C20 C25 C29 C31 -116.4(17) . . . . ? C1 N1 C20' C25' -59.9(17) . . . . ? C20 N1 C20' C25' -144(3) . . . . ? Ag1 N1 C20' C25' 84.4(14) . . . . ? C1 N1 C20' C21' 121.7(12) . . . . ? C20 N1 C20' C21' 38.0(16) . . . . ? Ag1 N1 C20' C21' -94.0(12) . . . . ? C25' C20' C21' C22' 0(2) . . . . ? N1 C20' C21' C22' 179.0(14) . . . . ? C25' C20' C21' C26' -179.5(17) . . . . ? N1 C20' C21' C26' -1(2) . . . . ? C20' C21' C22' C23' -8(3) . . . . ? C26' C21' C22' C23' 172(2) . . . . ? C21' C22' C23' C24' 11(3) . . . . ? C22' C23' C24' C25' -8(3) . . . . ? C21' C20' C25' C24' 2(2) . . . . ? N1 C20' C25' C24' -175.8(12) . . . . ? C21' C20' C25' C29' -174.4(16) . . . . ? N1 C20' C25' C29' 7(2) . . . . ? C23' C24' C25' C20' 1(2) . . . . ? C23' C24' C25' C29' 178.3(15) . . . . ? C20' C21' C26' C27' 104(2) . . . . ? C22' C21' C26' C27' -76(2) . . . . ? C20' C21' C26' C28' -136.1(18) . . . . ? C22' C21' C26' C28' 44(3) . . . . ? C20' C25' C29' C30' 109.9(18) . . . . ? C24' C25' C29' C30' -67.0(18) . . . . ? C20' C25' C29' C31' -120.0(16) . . . . ? C24' C25' C29' C31' 63.1(17) . . . . ? C7 N3 C32 C37 73.9(10) . . . . ? Ag1 N3 C32 C37 -86.6(7) . . . . ? C7 N3 C32 C33 -111.3(8) . . . . ? Ag1 N3 C32 C33 88.3(7) . . . . ? C37 C32 C33 C38' 173(2) . . . . ? N3 C32 C33 C38' -2(3) . . . . ? C37 C32 C33 C34 5.9(12) . . . . ? N3 C32 C33 C34 -169.0(7) . . . . ? C37 C32 C33 C38 -170(2) . . . . ? N3 C32 C33 C38 15(2) . . . . ? C38' C33 C34 C35 -171(2) . . . . ? C32 C33 C34 C35 -2.0(14) . . . . ? C38 C33 C34 C35 174(3) . . . . ? C33 C34 C35 C36 -1.4(16) . . . . ? C34 C35 C36 C37 1.1(15) . . . . ? C35 C36 C37 C32 2.5(12) . . . . ? C35 C36 C37 C41 -176.6(8) . . . . ? C33 C32 C37 C36 -6.1(11) . . . . ? N3 C32 C37 C36 168.4(7) . . . . ? C33 C32 C37 C41 172.9(7) . . . . ? N3 C32 C37 C41 -12.6(10) . . . . ? C38' C33 C38 C39 23(7) . . . . ? C32 C33 C38 C39 -117(3) . . . . ? C34 C33 C38 C39 67(4) . . . . ? C38' C33 C38 C40 -92(9) . . . . ? C32 C33 C38 C40 128(3) . . . . ? C34 C33 C38 C40 -47(4) . . . . ? C32 C33 C38' C40' 136.9(18) . . . . ? C34 C33 C38' C40' -56(3) . . . . ? C38 C33 C38' C40' 87(10) . . . . ? C32 C33 C38' C39' -94(3) . . . . ? C34 C33 C38' C39' 73(3) . . . . ? C38 C33 C38' C39' -144(10) . . . . ? C36 C37 C41 C43 60.9(9) . . . . ? C32 C37 C41 C43 -118.1(7) . . . . ? C36 C37 C41 C42 -62.3(9) . . . . ? C32 C37 C41 C42 118.7(8) . . . . ? O3 S1 C44 F1 62.1(9) . . . . ? O2 S1 C44 F1 -60.2(10) . . . . ? O1 S1 C44 F1 -179.0(8) . . . . ? O3 S1 C44 F2 -62.6(13) . . . . ? O2 S1 C44 F2 175.1(11) . . . . ? O1 S1 C44 F2 56.3(13) . . . . ? O3 S1 C44 F3 -178.9(10) . . . . ? O2 S1 C44 F3 58.8(12) . . . . ? O1 S1 C44 F3 -60.0(11) . . . . ? C50 C45 C46 C47 0.0 . . . . ? C51 C45 C46 C47 -178(2) . . . . ? C45 C46 C47 C48 0.0 . . . . ? C46 C47 C48 C49 0.0 . . . . ? C46 C47 C48 Ag1 87.5(6) . . . . ? N2 Ag1 C48 C49 -124.0(6) . . . . ? N3 Ag1 C48 C49 -7.2(5) . . . . ? N1 Ag1 C48 C49 171.8(4) . . . . ? O1 Ag1 C48 C49 -92.6(5) . . . . ? N2 Ag1 C48 C47 118.0(5) . . . . ? N3 Ag1 C48 C47 -125.1(6) . . . . ? N1 Ag1 C48 C47 53.8(5) . . . . ? O1 Ag1 C48 C47 149.5(6) . . . . ? C47 C48 C49 C50 0.0 . . . . ? Ag1 C48 C49 C50 -105.9(5) . . . . ? C48 C49 C50 C45 0.0 . . . . ? C46 C45 C50 C49 0.0 . . . . ? C51 C45 C50 C49 178(2) . . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.41 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 1.004 _refine_diff_density_min -1.196 _refine_diff_density_rms 0.093 data_dr014 _database_code_depnum_ccdc_archive 'CCDC 809219' #TrackingRef '- structures3_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C55 H63 Ag F3 N3 O3 S' _chemical_formula_weight 1011.01 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' F F 0.0171 0.0103 '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 Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1617(5) _cell_length_b 15.3550(6) _cell_length_c 16.0260(7) _cell_angle_alpha 76.361(2) _cell_angle_beta 78.113(2) _cell_angle_gamma 69.665(2) _cell_volume 2479.56(18) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 9831 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 28.29 _exptl_crystal_description plate _exptl_crystal_colour yellow _exptl_crystal_size_max 0.33 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1056 _exptl_absorpt_coefficient_mu 0.506 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8508 _exptl_absorpt_correction_T_max 0.9800 _exptl_absorpt_process_details 'SADABS, Bruker (2003)' _exptl_special_details ; Data collection is performed with four batch runs at phi = 0.00 deg (600 frames), at phi = 90.00 deg (600 frames), at phi = 180.00 deg (600 frames), and at phi = 270.00 deg (600 frames). A fifth batch run is collected at phi = 0.00 deg (50 frames) to monitor crystal and diffractometer stability. Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any), and treated with multi-scan absorption corrections (if required). All symmetry-equivalent reflections are merged for centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data. ; _diffrn_ambient_temperature 200(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 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 42753 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_sigmaI/netI 0.0384 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.77 _diffrn_reflns_theta_max 28.36 _reflns_number_total 12161 _reflns_number_gt 10241 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'APEX II, Bruker (2009)' _computing_cell_refinement 'APEX II, Bruker (2009)' _computing_data_reduction 'XPREP, Bruker (2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'SHELXTL, Bruker (2004)' _computing_publication_material 'SHELXTL, Bruker (2004)' _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^)+(0.0898P)^2^+4.6611P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12161 _refine_ls_number_parameters 595 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0569 _refine_ls_wR_factor_ref 0.1624 _refine_ls_wR_factor_gt 0.1547 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.037 _refine_ls_shift/su_max 0.002 _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 0.77100(3) -0.002839(18) 0.747806(15) 0.02631(9) Uani 1 1 d . . . N1 N 0.6208(3) 0.15921(19) 0.77645(17) 0.0223(5) Uani 1 1 d . . . N2 N 0.7059(2) -0.00318(18) 0.89285(16) 0.0183(5) Uani 1 1 d . . . N3 N 0.7785(3) -0.16826(19) 0.83586(18) 0.0232(5) Uani 1 1 d . . . C1 C 0.6308(3) 0.1669(2) 0.8526(2) 0.0210(6) Uani 1 1 d . . . C2 C 0.6481(3) 0.0794(2) 0.92046(19) 0.0187(6) Uani 1 1 d . . . C3 C 0.6029(3) 0.0842(2) 1.0077(2) 0.0231(6) Uani 1 1 d . . . H3A H 0.5600 0.1438 1.0251 0.028 Uiso 1 1 calc R . . C4 C 0.6206(2) 0.00171(18) 1.06921(15) 0.0116(5) Uani 1 1 d . . . H4A H 0.5951 0.0032 1.1293 0.014 Uiso 1 1 calc R . . C5 C 0.6777(3) -0.0837(2) 1.0387(2) 0.0243(6) Uani 1 1 d . . . H5A H 0.6869 -0.1419 1.0780 0.029 Uiso 1 1 calc R . . C6 C 0.7211(3) -0.0836(2) 0.95085(19) 0.0189(6) Uani 1 1 d . . . C7 C 0.7845(3) -0.1736(2) 0.9158(2) 0.0206(6) Uani 1 1 d . . . C8 C 0.6234(3) 0.2541(2) 0.8820(2) 0.0247(6) Uani 1 1 d . . . C9 C 0.5236(4) 0.3373(3) 0.8659(3) 0.0394(9) Uani 1 1 d . . . H9A H 0.4579 0.3401 0.8350 0.047 Uiso 1 1 calc R . . C10 C 0.5196(5) 0.4165(3) 0.8950(3) 0.0537(12) Uani 1 1 d . . . H10A H 0.4514 0.4738 0.8835 0.064 Uiso 1 1 calc R . . C11 C 0.6147(5) 0.4125(3) 0.9407(3) 0.0533(12) Uani 1 1 d . . . H11A H 0.6115 0.4668 0.9609 0.064 Uiso 1 1 calc R . . C12 C 0.7134(5) 0.3299(3) 0.9567(3) 0.0468(10) Uani 1 1 d . . . H12A H 0.7793 0.3274 0.9873 0.056 Uiso 1 1 calc R . . C13 C 0.7180(4) 0.2499(3) 0.9287(3) 0.0345(8) Uani 1 1 d . . . H13A H 0.7855 0.1925 0.9413 0.041 Uiso 1 1 calc R . . C14 C 0.8445(3) -0.2593(2) 0.9778(2) 0.0258(6) Uani 1 1 d . . . C15 C 0.9208(4) -0.2555(3) 1.0346(2) 0.0351(8) Uani 1 1 d . . . H15A H 0.9386 -0.1987 1.0317 0.042 Uiso 1 1 calc R . . C16 C 0.9714(4) -0.3348(4) 1.0957(3) 0.0500(12) Uani 1 1 d . . . H16A H 1.0232 -0.3315 1.1343 0.060 Uiso 1 1 calc R . . C17 C 0.9465(5) -0.4177(3) 1.1003(3) 0.0550(13) Uani 1 1 d . . . H17A H 0.9818 -0.4717 1.1417 0.066 Uiso 1 1 calc R . . C18 C 0.8708(5) -0.4222(3) 1.0449(3) 0.0534(12) Uani 1 1 d . . . H18A H 0.8536 -0.4795 1.0486 0.064 Uiso 1 1 calc R . . C19 C 0.8189(4) -0.3443(3) 0.9838(3) 0.0385(9) Uani 1 1 d . . . H19A H 0.7663 -0.3483 0.9461 0.046 Uiso 1 1 calc R . . C20 C 0.6158(3) 0.2351(2) 0.7053(2) 0.0238(6) Uani 1 1 d . . . C21 C 0.7170(3) 0.2737(2) 0.6877(2) 0.0256(6) Uani 1 1 d . . . H21A H 0.7836 0.2483 0.7235 0.031 Uiso 1 1 calc R . . C22 C 0.7233(4) 0.3477(2) 0.6196(2) 0.0286(7) Uani 1 1 d . . . C23 C 0.6241(4) 0.3819(3) 0.5687(2) 0.0333(8) Uani 1 1 d . . . H23A H 0.6235 0.4339 0.5225 0.040 Uiso 1 1 calc R . . C24 C 0.5261(4) 0.3417(3) 0.5839(2) 0.0334(8) Uani 1 1 d . . . H24A H 0.4617 0.3663 0.5464 0.040 Uiso 1 1 calc R . . C25 C 0.5175(3) 0.2672(2) 0.6514(2) 0.0259(7) Uani 1 1 d . . . C26 C 0.8380(4) 0.3853(3) 0.6038(3) 0.0352(8) Uani 1 1 d . . . C27 C 0.8672(7) 0.3951(4) 0.6893(3) 0.0670(17) Uani 1 1 d . . . H27A H 0.7916 0.4393 0.7171 0.100 Uiso 1 1 calc R . . H27B H 0.9408 0.4189 0.6783 0.100 Uiso 1 1 calc R . . H27C H 0.8878 0.3333 0.7275 0.100 Uiso 1 1 calc R . . C28 C 0.8094(5) 0.4825(3) 0.5453(3) 0.0471(11) Uani 1 1 d . . . H28A H 0.7340 0.5270 0.5729 0.071 Uiso 1 1 calc R . . H28B H 0.7917 0.4779 0.4894 0.071 Uiso 1 1 calc R . . H28C H 0.8841 0.5049 0.5362 0.071 Uiso 1 1 calc R . . C29 C 0.9562(4) 0.3160(3) 0.5594(4) 0.0535(12) Uani 1 1 d . . . H29A H 0.9751 0.2534 0.5964 0.080 Uiso 1 1 calc R . . H29B H 1.0308 0.3385 0.5502 0.080 Uiso 1 1 calc R . . H29C H 0.9379 0.3118 0.5035 0.080 Uiso 1 1 calc R . . C30 C 0.4043(3) 0.2271(3) 0.6678(2) 0.0294(7) Uani 1 1 d . . . C31 C 0.3170(4) 0.2544(3) 0.7512(3) 0.0436(10) Uani 1 1 d . . . H31A H 0.3674 0.2298 0.7998 0.065 Uiso 1 1 calc R . . H31B H 0.2463 0.2274 0.7627 0.065 Uiso 1 1 calc R . . H31C H 0.2816 0.3233 0.7444 0.065 Uiso 1 1 calc R . . C32 C 0.3203(5) 0.2669(4) 0.5941(3) 0.0545(13) Uani 1 1 d . . . H32A H 0.2499 0.2395 0.6072 0.082 Uiso 1 1 calc R . . H32B H 0.3732 0.2509 0.5396 0.082 Uiso 1 1 calc R . . H32C H 0.2843 0.3357 0.5887 0.082 Uiso 1 1 calc R . . C33 C 0.4503(4) 0.1200(3) 0.6755(3) 0.0434(10) Uani 1 1 d . . . H33A H 0.5039 0.0912 0.7223 0.065 Uiso 1 1 calc R . . H33B H 0.5012 0.1030 0.6207 0.065 Uiso 1 1 calc R . . H33C H 0.3756 0.0972 0.6883 0.065 Uiso 1 1 calc R . . C34 C 0.8466(3) -0.2454(2) 0.7913(2) 0.0237(6) Uani 1 1 d . . . C35 C 0.9807(3) -0.2753(2) 0.7859(2) 0.0252(6) Uani 1 1 d . . . H35A H 1.0186 -0.2484 0.8170 0.030 Uiso 1 1 calc R . . C36 C 1.0616(3) -0.3426(2) 0.7371(2) 0.0279(7) Uani 1 1 d . . . C37 C 1.0000(4) -0.3810(3) 0.6949(3) 0.0336(8) Uani 1 1 d . . . H37A H 1.0502 -0.4286 0.6619 0.040 Uiso 1 1 calc R . . C38 C 0.8669(4) -0.3510(3) 0.7000(3) 0.0352(8) Uani 1 1 d . . . H38A H 0.8293 -0.3798 0.6706 0.042 Uiso 1 1 calc R . . C39 C 0.7843(3) -0.2805(3) 0.7461(2) 0.0280(7) Uani 1 1 d . . . C40 C 1.2086(4) -0.3665(3) 0.7256(3) 0.0318(7) Uani 1 1 d . . . C41 C 1.2551(4) -0.3515(3) 0.8031(3) 0.0440(10) Uani 1 1 d . . . H41A H 1.2318 -0.3935 0.8555 0.066 Uiso 1 1 calc R . . H41B H 1.2142 -0.2857 0.8111 0.066 Uiso 1 1 calc R . . H41C H 1.3490 -0.3655 0.7922 0.066 Uiso 1 1 calc R . . C42 C 1.2774(4) -0.4691(3) 0.7136(4) 0.0491(11) Uani 1 1 d . . . H42A H 1.2493 -0.4805 0.6642 0.074 Uiso 1 1 calc R . . H42B H 1.2560 -0.5117 0.7661 0.074 Uiso 1 1 calc R . . H42C H 1.3708 -0.4807 0.7027 0.074 Uiso 1 1 calc R . . C43 C 1.2472(4) -0.3009(4) 0.6449(3) 0.0486(11) Uani 1 1 d . . . H43A H 1.2186 -0.3099 0.5945 0.073 Uiso 1 1 calc R . . H43B H 1.3412 -0.3156 0.6352 0.073 Uiso 1 1 calc R . . H43C H 1.2067 -0.2353 0.6531 0.073 Uiso 1 1 calc R . . C44 C 0.6374(4) -0.2475(3) 0.7470(3) 0.0344(8) Uani 1 1 d . . . C45 C 0.5849(5) -0.1400(3) 0.7162(3) 0.0496(11) Uani 1 1 d . . . H45A H 0.6272 -0.1231 0.6576 0.074 Uiso 1 1 calc R . . H45B H 0.6023 -0.1072 0.7557 0.074 Uiso 1 1 calc R . . H45C H 0.4916 -0.1213 0.7157 0.074 Uiso 1 1 calc R . . C46 C 0.5978(5) -0.2952(4) 0.6879(4) 0.0563(13) Uani 1 1 d . . . H46A H 0.6293 -0.3639 0.7063 0.084 Uiso 1 1 calc R . . H46B H 0.6353 -0.2782 0.6279 0.084 Uiso 1 1 calc R . . H46C H 0.5036 -0.2741 0.6919 0.084 Uiso 1 1 calc R . . C47 C 0.5698(4) -0.2732(4) 0.8386(3) 0.0480(11) Uani 1 1 d . . . H47A H 0.6018 -0.3416 0.8584 0.072 Uiso 1 1 calc R . . H47B H 0.4766 -0.2534 0.8377 0.072 Uiso 1 1 calc R . . H47C H 0.5879 -0.2409 0.8782 0.072 Uiso 1 1 calc R . . C48 C 0.7537(4) 0.0253(4) 0.5066(2) 0.0474(12) Uani 1 1 d . . . C49 C 0.7819(4) 0.0843(3) 0.5459(3) 0.0440(10) Uani 1 1 d . . . H49A H 0.7384 0.1502 0.5340 0.053 Uiso 1 1 calc R . . C50 C 0.8738(4) 0.0494(3) 0.6033(2) 0.0368(8) Uani 1 1 d . . . H50A H 0.8946 0.0914 0.6288 0.044 Uiso 1 1 calc R . . C51 C 0.9337(4) -0.0468(3) 0.6225(2) 0.0374(8) Uani 1 1 d . . . H51A H 0.9955 -0.0714 0.6619 0.045 Uiso 1 1 calc R . . C52 C 0.9038(5) -0.1081(3) 0.5841(3) 0.0494(11) Uani 1 1 d . . . H52A H 0.9432 -0.1744 0.5983 0.059 Uiso 1 1 calc R . . C53 C 0.8163(5) -0.0713(4) 0.5253(3) 0.0496(11) Uani 1 1 d . . . H53A H 0.7987 -0.1125 0.4971 0.059 Uiso 1 1 calc R . . C54 C 0.6576(6) 0.0606(5) 0.4416(4) 0.0661(15) Uani 1 1 d . . . H54A H 0.6205 0.1294 0.4349 0.099 Uiso 1 1 calc R . . H54B H 0.5887 0.0318 0.4626 0.099 Uiso 1 1 calc R . . H54C H 0.7019 0.0433 0.3856 0.099 Uiso 1 1 calc R . . S1 S 0.05777(10) 0.07092(8) 0.79094(7) 0.0397(2) Uani 1 1 d . . . O1 O -0.0774(3) 0.0910(3) 0.7999(3) 0.0650(10) Uani 1 1 d . . . O2 O 0.1161(5) 0.0658(5) 0.7040(3) 0.114(2) Uani 1 1 d . . . O3 O 0.1042(5) 0.1196(3) 0.8338(3) 0.0900(16) Uani 1 1 d . . . C55 C 0.1136(6) -0.0537(4) 0.8407(5) 0.074(2) Uani 1 1 d . . . F1 F 0.2390(4) -0.0860(3) 0.8387(4) 0.134(2) Uani 1 1 d . . . F2 F 0.0638(7) -0.1037(3) 0.8216(6) 0.186(4) Uani 1 1 d . . . F3 F 0.0784(7) -0.0564(4) 0.9288(4) 0.152(3) 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 0.03287(15) 0.02719(14) 0.01615(12) -0.00440(9) -0.00061(9) -0.00729(10) N1 0.0221(13) 0.0210(13) 0.0210(12) 0.0002(10) -0.0051(10) -0.0049(10) N2 0.0175(12) 0.0215(12) 0.0158(11) -0.0016(9) -0.0026(9) -0.0068(9) N3 0.0240(13) 0.0236(13) 0.0228(13) -0.0057(10) -0.0028(10) -0.0079(10) C1 0.0182(14) 0.0203(14) 0.0228(14) -0.0027(11) -0.0025(11) -0.0048(11) C2 0.0184(14) 0.0209(14) 0.0163(13) -0.0024(11) -0.0041(10) -0.0052(11) C3 0.0248(15) 0.0246(15) 0.0189(14) -0.0073(12) -0.0009(11) -0.0053(12) C4 0.0130(12) 0.0134(12) 0.0044(10) -0.0015(9) 0.0044(8) -0.0026(9) C5 0.0271(16) 0.0223(15) 0.0212(15) -0.0013(12) -0.0037(12) -0.0065(12) C6 0.0161(13) 0.0218(14) 0.0188(13) -0.0017(11) -0.0028(10) -0.0068(11) C7 0.0191(14) 0.0192(14) 0.0235(14) -0.0027(11) -0.0019(11) -0.0073(11) C8 0.0274(16) 0.0199(15) 0.0255(15) -0.0037(12) -0.0034(12) -0.0061(12) C9 0.044(2) 0.0272(18) 0.042(2) -0.0099(16) -0.0173(18) 0.0037(16) C10 0.068(3) 0.027(2) 0.060(3) -0.0174(19) -0.018(2) 0.0043(19) C11 0.070(3) 0.037(2) 0.061(3) -0.024(2) -0.006(2) -0.019(2) C12 0.046(2) 0.046(2) 0.056(3) -0.021(2) -0.010(2) -0.0142(19) C13 0.0317(19) 0.0328(19) 0.042(2) -0.0087(16) -0.0107(16) -0.0094(15) C14 0.0253(16) 0.0238(15) 0.0249(15) -0.0037(12) -0.0019(12) -0.0046(12) C15 0.0335(19) 0.0350(19) 0.0322(19) -0.0027(15) -0.0095(15) -0.0046(15) C16 0.042(2) 0.056(3) 0.034(2) 0.0036(19) -0.0153(18) 0.006(2) C17 0.052(3) 0.041(2) 0.042(2) 0.0122(19) -0.005(2) 0.009(2) C18 0.070(3) 0.027(2) 0.051(3) 0.0073(18) -0.005(2) -0.010(2) C19 0.046(2) 0.0248(18) 0.041(2) 0.0010(15) -0.0051(17) -0.0120(16) C20 0.0252(16) 0.0192(14) 0.0218(15) -0.0014(11) -0.0031(12) -0.0022(12) C21 0.0291(17) 0.0233(15) 0.0234(15) -0.0015(12) -0.0045(12) -0.0081(13) C22 0.0349(18) 0.0238(16) 0.0263(16) -0.0046(13) -0.0008(13) -0.0102(14) C23 0.038(2) 0.0301(18) 0.0269(17) 0.0075(14) -0.0074(14) -0.0116(15) C24 0.0319(18) 0.0339(19) 0.0270(17) 0.0046(14) -0.0091(14) -0.0049(15) C25 0.0270(16) 0.0270(16) 0.0206(15) -0.0005(12) -0.0050(12) -0.0060(13) C26 0.046(2) 0.0309(18) 0.0340(19) 0.0051(15) -0.0108(16) -0.0229(17) C27 0.105(5) 0.077(4) 0.051(3) 0.010(3) -0.030(3) -0.070(4) C28 0.052(3) 0.037(2) 0.054(3) 0.0083(19) -0.012(2) -0.026(2) C29 0.034(2) 0.048(3) 0.078(3) -0.003(2) -0.007(2) -0.0175(19) C30 0.0241(16) 0.0358(18) 0.0244(16) 0.0024(13) -0.0082(13) -0.0069(14) C31 0.034(2) 0.049(2) 0.045(2) -0.0076(19) 0.0083(17) -0.0164(18) C32 0.044(2) 0.072(3) 0.049(3) 0.018(2) -0.026(2) -0.029(2) C33 0.036(2) 0.046(2) 0.053(3) -0.010(2) -0.0136(19) -0.0144(18) C34 0.0323(17) 0.0183(14) 0.0205(14) -0.0036(11) -0.0010(12) -0.0092(12) C35 0.0295(17) 0.0225(15) 0.0248(15) -0.0047(12) -0.0040(13) -0.0090(13) C36 0.0316(18) 0.0223(15) 0.0284(16) -0.0030(13) -0.0047(13) -0.0074(13) C37 0.039(2) 0.0291(18) 0.0355(19) -0.0156(15) -0.0026(15) -0.0093(15) C38 0.043(2) 0.037(2) 0.0342(19) -0.0161(16) -0.0044(16) -0.0171(17) C39 0.0296(17) 0.0311(17) 0.0267(16) -0.0072(13) -0.0032(13) -0.0127(14) C40 0.0278(17) 0.0282(17) 0.0372(19) -0.0066(14) -0.0055(14) -0.0050(14) C41 0.031(2) 0.050(2) 0.052(3) -0.014(2) -0.0143(18) -0.0054(17) C42 0.036(2) 0.040(2) 0.066(3) -0.021(2) -0.009(2) 0.0023(18) C43 0.035(2) 0.057(3) 0.049(3) 0.002(2) -0.0044(19) -0.017(2) C44 0.0280(18) 0.043(2) 0.038(2) -0.0147(16) -0.0058(15) -0.0137(16) C45 0.040(2) 0.050(3) 0.060(3) -0.006(2) -0.020(2) -0.010(2) C46 0.042(2) 0.079(4) 0.064(3) -0.037(3) -0.013(2) -0.021(2) C47 0.036(2) 0.067(3) 0.048(3) -0.018(2) 0.0009(18) -0.023(2) C48 0.0276(19) 0.091(4) 0.0186(16) -0.0035(19) -0.0017(14) -0.017(2) C49 0.044(2) 0.039(2) 0.033(2) -0.0012(17) 0.0040(17) -0.0021(18) C50 0.042(2) 0.050(2) 0.0244(17) -0.0110(16) 0.0057(15) -0.0249(18) C51 0.0338(19) 0.052(2) 0.0226(16) -0.0062(16) 0.0002(14) -0.0118(17) C52 0.068(3) 0.041(2) 0.034(2) -0.0066(18) 0.000(2) -0.015(2) C53 0.060(3) 0.058(3) 0.041(2) -0.019(2) 0.005(2) -0.031(2) C54 0.056(3) 0.094(4) 0.046(3) -0.009(3) -0.019(2) -0.016(3) S1 0.0355(5) 0.0453(6) 0.0441(6) -0.0113(4) -0.0057(4) -0.0176(4) O1 0.0379(18) 0.056(2) 0.088(3) -0.004(2) -0.0121(18) -0.0030(15) O2 0.089(4) 0.184(6) 0.056(3) -0.034(3) 0.014(3) -0.035(4) O3 0.126(4) 0.064(3) 0.114(4) -0.006(3) -0.060(3) -0.054(3) C55 0.052(3) 0.041(3) 0.123(6) 0.029(3) -0.048(3) -0.014(2) F1 0.081(3) 0.102(3) 0.223(6) -0.077(4) -0.097(4) 0.042(2) F2 0.216(7) 0.037(2) 0.354(10) -0.003(3) -0.215(7) -0.022(3) F3 0.209(7) 0.104(4) 0.113(4) 0.059(3) -0.049(4) -0.048(4) _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 N2 2.287(2) . ? Ag1 C50 2.447(4) . ? Ag1 C51 2.464(4) . ? Ag1 N1 2.556(3) . ? Ag1 N3 2.581(3) . ? N1 C1 1.284(4) . ? N1 C20 1.419(4) . ? N2 C6 1.340(4) . ? N2 C2 1.341(4) . ? N3 C7 1.279(4) . ? N3 C34 1.428(4) . ? C1 C8 1.492(4) . ? C1 C2 1.497(4) . ? C2 C3 1.396(4) . ? C3 C4 1.390(4) . ? C4 C5 1.400(4) . ? C5 C6 1.390(4) . ? C6 C7 1.499(4) . ? C7 C14 1.488(4) . ? C8 C9 1.383(5) . ? C8 C13 1.391(5) . ? C9 C10 1.385(6) . ? C10 C11 1.386(7) . ? C11 C12 1.372(7) . ? C12 C13 1.384(6) . ? C14 C15 1.391(5) . ? C14 C19 1.408(5) . ? C15 C16 1.395(5) . ? C16 C17 1.376(8) . ? C17 C18 1.374(8) . ? C18 C19 1.388(6) . ? C20 C21 1.400(5) . ? C20 C25 1.417(5) . ? C21 C22 1.389(5) . ? C22 C23 1.390(5) . ? C22 C26 1.532(5) . ? C23 C24 1.388(6) . ? C24 C25 1.393(5) . ? C25 C30 1.539(5) . ? C26 C27 1.524(6) . ? C26 C28 1.530(5) . ? C26 C29 1.541(7) . ? C30 C31 1.534(5) . ? C30 C33 1.526(6) . ? C30 C32 1.538(5) . ? C34 C35 1.395(5) . ? C34 C39 1.397(5) . ? C35 C36 1.392(5) . ? C36 C37 1.393(5) . ? C36 C40 1.533(5) . ? C37 C38 1.385(6) . ? C38 C39 1.404(5) . ? C39 C44 1.536(5) . ? C40 C41 1.533(6) . ? C40 C42 1.533(5) . ? C40 C43 1.527(6) . ? C44 C46 1.534(5) . ? C44 C47 1.535(6) . ? C44 C45 1.541(6) . ? C48 C49 1.365(7) . ? C48 C53 1.391(7) . ? C48 C54 1.522(6) . ? C49 C50 1.400(6) . ? C50 C51 1.382(6) . ? C51 C52 1.397(6) . ? C52 C53 1.380(7) . ? S1 O3 1.399(4) . ? S1 O1 1.414(4) . ? S1 O2 1.419(5) . ? S1 C55 1.828(5) . ? C55 F2 1.212(7) . ? C55 F1 1.309(7) . ? C55 F3 1.381(10) . ? 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 N2 Ag1 C50 155.29(12) . . ? N2 Ag1 C51 152.82(12) . . ? C50 Ag1 C51 32.69(14) . . ? N2 Ag1 N1 68.55(9) . . ? C50 Ag1 N1 97.61(12) . . ? C51 Ag1 N1 130.25(12) . . ? N2 Ag1 N3 66.98(9) . . ? C50 Ag1 N3 132.31(12) . . ? C51 Ag1 N3 100.12(12) . . ? N1 Ag1 N3 129.39(9) . . ? C1 N1 C20 121.5(3) . . ? C1 N1 Ag1 108.0(2) . . ? C20 N1 Ag1 115.97(19) . . ? C6 N2 C2 119.0(3) . . ? C6 N2 Ag1 121.9(2) . . ? C2 N2 Ag1 119.08(19) . . ? C7 N3 C34 122.1(3) . . ? C7 N3 Ag1 111.4(2) . . ? C34 N3 Ag1 115.73(19) . . ? N1 C1 C8 127.3(3) . . ? N1 C1 C2 116.7(3) . . ? C8 C1 C2 116.0(3) . . ? N2 C2 C3 122.0(3) . . ? N2 C2 C1 116.7(3) . . ? C3 C2 C1 121.2(3) . . ? C2 C3 C4 119.8(3) . . ? C5 C4 C3 117.1(2) . . ? C6 C5 C4 120.1(3) . . ? N2 C6 C5 121.8(3) . . ? N2 C6 C7 116.5(3) . . ? C5 C6 C7 121.7(3) . . ? N3 C7 C14 127.1(3) . . ? N3 C7 C6 116.0(3) . . ? C14 C7 C6 116.9(3) . . ? C9 C8 C13 119.8(3) . . ? C9 C8 C1 121.7(3) . . ? C13 C8 C1 118.5(3) . . ? C10 C9 C8 119.9(4) . . ? C9 C10 C11 120.2(4) . . ? C12 C11 C10 119.7(4) . . ? C11 C12 C13 120.6(4) . . ? C12 C13 C8 119.7(4) . . ? C15 C14 C19 118.6(3) . . ? C15 C14 C7 120.6(3) . . ? C19 C14 C7 120.7(3) . . ? C14 C15 C16 120.4(4) . . ? C17 C16 C15 120.3(4) . . ? C18 C17 C16 119.9(4) . . ? C17 C18 C19 120.9(5) . . ? C18 C19 C14 119.8(4) . . ? C21 C20 C25 121.2(3) . . ? C21 C20 N1 116.8(3) . . ? C25 C20 N1 121.9(3) . . ? C22 C21 C20 122.2(3) . . ? C23 C22 C21 116.8(3) . . ? C23 C22 C26 124.1(3) . . ? C21 C22 C26 119.1(3) . . ? C22 C23 C24 121.3(3) . . ? C25 C24 C23 123.2(3) . . ? C24 C25 C20 115.2(3) . . ? C24 C25 C30 121.4(3) . . ? C20 C25 C30 123.3(3) . . ? C27 C26 C22 110.3(4) . . ? C27 C26 C28 107.9(4) . . ? C22 C26 C28 111.1(3) . . ? C27 C26 C29 109.9(4) . . ? C22 C26 C29 108.7(3) . . ? C28 C26 C29 108.9(4) . . ? C31 C30 C33 109.5(3) . . ? C31 C30 C32 107.2(4) . . ? C33 C30 C32 106.3(4) . . ? C31 C30 C25 109.3(3) . . ? C33 C30 C25 112.1(3) . . ? C32 C30 C25 112.3(3) . . ? C35 C34 C39 121.7(3) . . ? C35 C34 N3 116.0(3) . . ? C39 C34 N3 121.8(3) . . ? C36 C35 C34 123.1(3) . . ? C37 C36 C35 115.6(3) . . ? C37 C36 C40 122.7(3) . . ? C35 C36 C40 121.5(3) . . ? C36 C37 C38 121.2(3) . . ? C37 C38 C39 123.8(3) . . ? C34 C39 C38 114.5(3) . . ? C34 C39 C44 123.9(3) . . ? C38 C39 C44 121.6(3) . . ? C36 C40 C41 112.1(3) . . ? C36 C40 C42 111.7(3) . . ? C41 C40 C42 107.9(3) . . ? C36 C40 C43 107.7(3) . . ? C41 C40 C43 108.3(4) . . ? C42 C40 C43 109.0(4) . . ? C46 C44 C39 112.0(3) . . ? C46 C44 C47 106.4(4) . . ? C39 C44 C47 110.5(3) . . ? C46 C44 C45 107.5(4) . . ? C39 C44 C45 111.3(3) . . ? C47 C44 C45 109.0(4) . . ? C49 C48 C53 119.1(4) . . ? C49 C48 C54 122.9(5) . . ? C53 C48 C54 118.0(5) . . ? C48 C49 C50 121.3(4) . . ? C51 C50 C49 119.1(4) . . ? C51 C50 Ag1 74.3(2) . . ? C49 C50 Ag1 109.0(3) . . ? C50 C51 C52 120.2(4) . . ? C50 C51 Ag1 73.0(2) . . ? C52 C51 Ag1 110.4(3) . . ? C53 C52 C51 119.3(4) . . ? C52 C53 C48 121.0(4) . . ? O3 S1 O1 117.4(3) . . ? O3 S1 O2 115.0(4) . . ? O1 S1 O2 111.9(3) . . ? O3 S1 C55 106.8(3) . . ? O1 S1 C55 103.0(3) . . ? O2 S1 C55 100.2(4) . . ? F2 C55 F1 116.5(7) . . ? F2 C55 F3 105.8(7) . . ? F1 C55 F3 99.0(6) . . ? F2 C55 S1 115.3(4) . . ? F1 C55 S1 112.2(5) . . ? F3 C55 S1 105.8(5) . . ? 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 N2 Ag1 N1 C1 26.5(2) . . . . ? C50 Ag1 N1 C1 -132.3(2) . . . . ? C51 Ag1 N1 C1 -130.4(2) . . . . ? N3 Ag1 N1 C1 56.4(2) . . . . ? N2 Ag1 N1 C20 166.7(2) . . . . ? C50 Ag1 N1 C20 8.0(2) . . . . ? C51 Ag1 N1 C20 9.9(3) . . . . ? N3 Ag1 N1 C20 -163.3(2) . . . . ? C50 Ag1 N2 C6 -135.5(3) . . . . ? C51 Ag1 N2 C6 -55.7(4) . . . . ? N1 Ag1 N2 C6 165.4(2) . . . . ? N3 Ag1 N2 C6 10.2(2) . . . . ? C50 Ag1 N2 C2 46.1(4) . . . . ? C51 Ag1 N2 C2 125.9(3) . . . . ? N1 Ag1 N2 C2 -13.0(2) . . . . ? N3 Ag1 N2 C2 -168.2(2) . . . . ? N2 Ag1 N3 C7 -21.8(2) . . . . ? C50 Ag1 N3 C7 139.6(2) . . . . ? C51 Ag1 N3 C7 133.1(2) . . . . ? N1 Ag1 N3 C7 -52.1(3) . . . . ? N2 Ag1 N3 C34 -167.2(2) . . . . ? C50 Ag1 N3 C34 -5.7(3) . . . . ? C51 Ag1 N3 C34 -12.2(2) . . . . ? N1 Ag1 N3 C34 162.5(2) . . . . ? C20 N1 C1 C8 7.7(5) . . . . ? Ag1 N1 C1 C8 145.3(3) . . . . ? C20 N1 C1 C2 -174.2(3) . . . . ? Ag1 N1 C1 C2 -36.6(3) . . . . ? C6 N2 C2 C3 -0.3(4) . . . . ? Ag1 N2 C2 C3 178.2(2) . . . . ? C6 N2 C2 C1 -178.5(3) . . . . ? Ag1 N2 C2 C1 -0.1(3) . . . . ? N1 C1 C2 N2 28.0(4) . . . . ? C8 C1 C2 N2 -153.7(3) . . . . ? N1 C1 C2 C3 -150.3(3) . . . . ? C8 C1 C2 C3 28.1(4) . . . . ? N2 C2 C3 C4 1.9(5) . . . . ? C1 C2 C3 C4 -179.9(3) . . . . ? C2 C3 C4 C5 -3.6(4) . . . . ? C3 C4 C5 C6 3.9(4) . . . . ? C2 N2 C6 C5 0.5(4) . . . . ? Ag1 N2 C6 C5 -177.9(2) . . . . ? C2 N2 C6 C7 179.1(3) . . . . ? Ag1 N2 C6 C7 0.7(4) . . . . ? C4 C5 C6 N2 -2.4(5) . . . . ? C4 C5 C6 C7 179.1(3) . . . . ? C34 N3 C7 C14 -8.7(5) . . . . ? Ag1 N3 C7 C14 -151.5(3) . . . . ? C34 N3 C7 C6 172.9(3) . . . . ? Ag1 N3 C7 C6 30.1(3) . . . . ? N2 C6 C7 N3 -22.9(4) . . . . ? C5 C6 C7 N3 155.7(3) . . . . ? N2 C6 C7 C14 158.5(3) . . . . ? C5 C6 C7 C14 -22.9(4) . . . . ? N1 C1 C8 C9 49.9(5) . . . . ? C2 C1 C8 C9 -128.2(4) . . . . ? N1 C1 C8 C13 -131.8(4) . . . . ? C2 C1 C8 C13 50.1(4) . . . . ? C13 C8 C9 C10 1.2(6) . . . . ? C1 C8 C9 C10 179.4(4) . . . . ? C8 C9 C10 C11 -0.5(8) . . . . ? C9 C10 C11 C12 0.4(8) . . . . ? C10 C11 C12 C13 -1.0(8) . . . . ? C11 C12 C13 C8 1.6(7) . . . . ? C9 C8 C13 C12 -1.7(6) . . . . ? C1 C8 C13 C12 180.0(4) . . . . ? N3 C7 C14 C15 136.6(4) . . . . ? C6 C7 C14 C15 -45.1(4) . . . . ? N3 C7 C14 C19 -47.3(5) . . . . ? C6 C7 C14 C19 131.1(3) . . . . ? C19 C14 C15 C16 0.4(6) . . . . ? C7 C14 C15 C16 176.6(4) . . . . ? C14 C15 C16 C17 0.2(7) . . . . ? C15 C16 C17 C18 -0.5(7) . . . . ? C16 C17 C18 C19 0.3(8) . . . . ? C17 C18 C19 C14 0.3(7) . . . . ? C15 C14 C19 C18 -0.7(6) . . . . ? C7 C14 C19 C18 -176.9(4) . . . . ? C1 N1 C20 C21 55.0(4) . . . . ? Ag1 N1 C20 C21 -79.5(3) . . . . ? C1 N1 C20 C25 -128.6(3) . . . . ? Ag1 N1 C20 C25 97.0(3) . . . . ? C25 C20 C21 C22 3.2(5) . . . . ? N1 C20 C21 C22 179.6(3) . . . . ? C20 C21 C22 C23 -0.5(5) . . . . ? C20 C21 C22 C26 -179.3(3) . . . . ? C21 C22 C23 C24 -1.9(6) . . . . ? C26 C22 C23 C24 176.8(4) . . . . ? C22 C23 C24 C25 1.8(6) . . . . ? C23 C24 C25 C20 0.8(5) . . . . ? C23 C24 C25 C30 177.8(4) . . . . ? C21 C20 C25 C24 -3.2(5) . . . . ? N1 C20 C25 C24 -179.5(3) . . . . ? C21 C20 C25 C30 179.9(3) . . . . ? N1 C20 C25 C30 3.6(5) . . . . ? C23 C22 C26 C27 137.5(4) . . . . ? C21 C22 C26 C27 -43.8(5) . . . . ? C23 C22 C26 C28 17.9(5) . . . . ? C21 C22 C26 C28 -163.4(4) . . . . ? C23 C22 C26 C29 -101.9(4) . . . . ? C21 C22 C26 C29 76.8(4) . . . . ? C24 C25 C30 C31 -109.3(4) . . . . ? C20 C25 C30 C31 67.4(4) . . . . ? C24 C25 C30 C33 129.1(4) . . . . ? C20 C25 C30 C33 -54.2(5) . . . . ? C24 C25 C30 C32 9.5(5) . . . . ? C20 C25 C30 C32 -173.8(4) . . . . ? C7 N3 C34 C35 -61.6(4) . . . . ? Ag1 N3 C34 C35 79.8(3) . . . . ? C7 N3 C34 C39 126.5(4) . . . . ? Ag1 N3 C34 C39 -92.2(3) . . . . ? C39 C34 C35 C36 -1.2(5) . . . . ? N3 C34 C35 C36 -173.1(3) . . . . ? C34 C35 C36 C37 -1.5(5) . . . . ? C34 C35 C36 C40 173.9(3) . . . . ? C35 C36 C37 C38 1.7(6) . . . . ? C40 C36 C37 C38 -173.6(4) . . . . ? C36 C37 C38 C39 0.7(6) . . . . ? C35 C34 C39 C38 3.4(5) . . . . ? N3 C34 C39 C38 174.9(3) . . . . ? C35 C34 C39 C44 -177.7(3) . . . . ? N3 C34 C39 C44 -6.2(5) . . . . ? C37 C38 C39 C34 -3.3(6) . . . . ? C37 C38 C39 C44 177.8(4) . . . . ? C37 C36 C40 C41 -155.9(4) . . . . ? C35 C36 C40 C41 29.0(5) . . . . ? C37 C36 C40 C42 -34.6(5) . . . . ? C35 C36 C40 C42 150.3(4) . . . . ? C37 C36 C40 C43 85.0(4) . . . . ? C35 C36 C40 C43 -90.1(4) . . . . ? C34 C39 C44 C46 177.2(4) . . . . ? C38 C39 C44 C46 -4.0(6) . . . . ? C34 C39 C44 C47 -64.3(5) . . . . ? C38 C39 C44 C47 114.5(4) . . . . ? C34 C39 C44 C45 56.9(5) . . . . ? C38 C39 C44 C45 -124.3(4) . . . . ? C53 C48 C49 C50 0.9(6) . . . . ? C54 C48 C49 C50 -178.0(4) . . . . ? C48 C49 C50 C51 -2.1(6) . . . . ? C48 C49 C50 Ag1 -84.3(4) . . . . ? N2 Ag1 C50 C51 123.6(3) . . . . ? N1 Ag1 C50 C51 177.3(2) . . . . ? N3 Ag1 C50 C51 -11.9(3) . . . . ? N2 Ag1 C50 C49 -120.4(3) . . . . ? C51 Ag1 C50 C49 115.9(4) . . . . ? N1 Ag1 C50 C49 -66.8(3) . . . . ? N3 Ag1 C50 C49 104.1(3) . . . . ? C49 C50 C51 C52 0.8(6) . . . . ? Ag1 C50 C51 C52 104.1(4) . . . . ? C49 C50 C51 Ag1 -103.4(3) . . . . ? N2 Ag1 C51 C50 -130.4(3) . . . . ? N1 Ag1 C51 C50 -3.5(3) . . . . ? N3 Ag1 C51 C50 171.1(2) . . . . ? N2 Ag1 C51 C52 113.1(3) . . . . ? C50 Ag1 C51 C52 -116.6(4) . . . . ? N1 Ag1 C51 C52 -120.1(3) . . . . ? N3 Ag1 C51 C52 54.6(3) . . . . ? C50 C51 C52 C53 1.6(6) . . . . ? Ag1 C51 C52 C53 83.3(5) . . . . ? C51 C52 C53 C48 -2.8(7) . . . . ? C49 C48 C53 C52 1.5(7) . . . . ? C54 C48 C53 C52 -179.5(4) . . . . ? O3 S1 C55 F2 167.8(7) . . . . ? O1 S1 C55 F2 43.5(8) . . . . ? O2 S1 C55 F2 -72.0(8) . . . . ? O3 S1 C55 F1 -55.7(7) . . . . ? O1 S1 C55 F1 -179.9(6) . . . . ? O2 S1 C55 F1 64.6(7) . . . . ? O3 S1 C55 F3 51.2(5) . . . . ? O1 S1 C55 F3 -73.1(5) . . . . ? O2 S1 C55 F3 171.4(5) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 28.36 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 3.480 _refine_diff_density_min -0.613 _refine_diff_density_rms 0.105 data_dr24 _database_code_depnum_ccdc_archive 'CCDC 809220' #TrackingRef '- structures3_5.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C50.50 H57.50 Ag Cl7.50 F3 N3 O3 S' _chemical_formula_weight 1217.30 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' F F 0.0171 0.0103 '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' Cl Cl 0.1484 0.1585 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/m loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' '-x, -y, -z' 'x, -y-1/2, z' _cell_length_a 9.6367(18) _cell_length_b 27.216(5) _cell_length_c 11.094(2) _cell_angle_alpha 90.00 _cell_angle_beta 91.654(3) _cell_angle_gamma 90.00 _cell_volume 2908.5(9) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 7327 _cell_measurement_theta_min 2.24 _cell_measurement_theta_max 24.82 _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas n/a _exptl_crystal_density_diffrn 1.390 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1246 _exptl_absorpt_coefficient_mu 0.777 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8923 _exptl_absorpt_correction_T_max 0.9622 _exptl_absorpt_process_details 'SADABS, Bruker (2000)' _exptl_special_details ; Data collection is performed with three batch runs at phi = 0.00 deg (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg (650 frames). Frame width = 0.30 deg in omega. Data is merged, corrected for decay (if any), and treated with multi-scan absorption corrections (if required). All symmetry-equivalent reflections are merged for centrosymmetric data. Friedel pairs are not merged for noncentrosymmetric data. ; _diffrn_ambient_temperature 200(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% <1 _diffrn_reflns_number 15059 _diffrn_reflns_av_R_equivalents 0.1115 _diffrn_reflns_av_sigmaI/netI 0.1272 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.98 _diffrn_reflns_theta_max 24.87 _reflns_number_total 3868 _reflns_number_gt 2270 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART, Bruker (2000)' _computing_cell_refinement 'SMART, Bruker (2000)' _computing_data_reduction 'XPREP, Bruker (2000)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXTL, Bruker (2000)' _computing_publication_material 'SHELXTL, Bruker (2000)' _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^+0.2914P] 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 3868 _refine_ls_number_parameters 349 _refine_ls_number_restraints 325 _refine_ls_R_factor_all 0.1505 _refine_ls_R_factor_gt 0.0811 _refine_ls_wR_factor_ref 0.1930 _refine_ls_wR_factor_gt 0.1666 _refine_ls_goodness_of_fit_ref 1.040 _refine_ls_restrained_S_all 1.022 _refine_ls_shift/su_max 0.000 _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 0.29191(9) 0.7500 0.90952(8) 0.0313(3) Uani 1 2 d SU . . N1 N 0.5196(9) 0.7500 0.9680(8) 0.028(2) Uani 1 2 d SU . . N2 N 0.3719(6) 0.6649(2) 0.9694(5) 0.0281(15) Uani 1 1 d U . . C1 C 0.7887(14) 0.7500 1.0599(11) 0.042(3) Uani 1 2 d SU . . H1A H 0.8813 0.7500 1.0917 0.050 Uiso 1 2 calc SR . . C2 C 0.7218(8) 0.7061(3) 1.0371(7) 0.032(2) Uani 1 1 d U . . H2A H 0.7665 0.6755 1.0520 0.039 Uiso 1 1 calc R . . C3 C 0.5868(8) 0.7085(3) 0.9914(7) 0.0251(17) Uani 1 1 d U . . C4 C 0.5054(8) 0.6617(3) 0.9664(6) 0.0236(17) Uani 1 1 d U . . C5 C 0.5874(8) 0.6164(3) 0.9406(7) 0.0308(18) Uani 1 1 d U . . C6 C 0.6760(9) 0.6170(3) 0.8437(8) 0.044(2) Uani 1 1 d U . . H6A H 0.6849 0.6459 0.7964 0.053 Uiso 1 1 calc R . . C7 C 0.7495(10) 0.5760(4) 0.8174(9) 0.056(3) Uani 1 1 d U . . H7A H 0.8071 0.5755 0.7494 0.067 Uiso 1 1 calc R . . C8 C 0.7396(10) 0.5344(3) 0.8917(10) 0.054(3) Uani 1 1 d U . . H8A H 0.7928 0.5059 0.8750 0.065 Uiso 1 1 calc R . . C9 C 0.6545(10) 0.5346(3) 0.9870(9) 0.051(2) Uani 1 1 d U . . H9A H 0.6480 0.5063 1.0367 0.061 Uiso 1 1 calc R . . C10 C 0.5785(10) 0.5754(3) 1.0114(9) 0.045(2) Uani 1 1 d U . . H10A H 0.5188 0.5754 1.0781 0.055 Uiso 1 1 calc R . . C11 C 0.2880(8) 0.6245(3) 0.9365(7) 0.0254(17) Uani 1 1 d U . . C12 C 0.1835(8) 0.6083(3) 1.0143(7) 0.0312(18) Uani 1 1 d U . . C13 C 0.1018(8) 0.5711(3) 0.9666(7) 0.0333(19) Uani 1 1 d U . . H13A H 0.0303 0.5582 1.0145 0.040 Uiso 1 1 calc R . . C14 C 0.1186(9) 0.5515(3) 0.8520(8) 0.040(2) Uani 1 1 d U . . H14A H 0.0590 0.5257 0.8249 0.048 Uiso 1 1 calc R . . C15 C 0.2195(8) 0.5685(3) 0.7767(7) 0.0319(19) Uani 1 1 d U . . C16 C 0.3005(8) 0.6061(3) 0.8203(7) 0.0311(18) Uani 1 1 d U . . H16A H 0.3675 0.6202 0.7694 0.037 Uiso 1 1 calc R . . C17 C 0.1662(9) 0.6268(3) 1.1417(7) 0.0319(19) Uani 1 1 d U . . C18 C 0.2955(10) 0.6194(4) 1.2196(8) 0.051(3) Uani 1 1 d U . . H18A H 0.2801 0.6324 1.3005 0.077 Uiso 1 1 calc R . . H18B H 0.3733 0.6368 1.1840 0.077 Uiso 1 1 calc R . . H18C H 0.3169 0.5843 1.2248 0.077 Uiso 1 1 calc R . . C19 C 0.1269(11) 0.6818(3) 1.1387(8) 0.051(3) Uani 1 1 d U . . H19A H 0.1150 0.6936 1.2213 0.077 Uiso 1 1 calc R . . H19B H 0.0399 0.6861 1.0921 0.077 Uiso 1 1 calc R . . H19C H 0.2008 0.7005 1.1011 0.077 Uiso 1 1 calc R . . C20 C 0.0444(10) 0.6007(4) 1.2025(9) 0.057(3) Uani 1 1 d U . . H20A H 0.0339 0.6139 1.2839 0.085 Uiso 1 1 calc R . . H20B H 0.0632 0.5654 1.2074 0.085 Uiso 1 1 calc R . . H20C H -0.0414 0.6063 1.1548 0.085 Uiso 1 1 calc R . . C21 C 0.2432(11) 0.5469(4) 0.6532(8) 0.054(3) Uani 1 1 d U . . C22 C 0.3869(14) 0.5227(6) 0.6593(12) 0.111(5) Uani 1 1 d U . . H22A H 0.3877 0.4964 0.7195 0.167 Uiso 1 1 calc R . . H22B H 0.4570 0.5474 0.6822 0.167 Uiso 1 1 calc R . . H22C H 0.4079 0.5090 0.5802 0.167 Uiso 1 1 calc R . . C23 C 0.234(2) 0.5861(6) 0.5630(9) 0.144(7) Uani 1 1 d U . . H23A H 0.2516 0.5724 0.4831 0.216 Uiso 1 1 calc R . . H23B H 0.3032 0.6114 0.5826 0.216 Uiso 1 1 calc R . . H23C H 0.1410 0.6006 0.5627 0.216 Uiso 1 1 calc R . . C24 C 0.1454(16) 0.5055(6) 0.6198(12) 0.130(6) Uani 1 1 d U . . H24A H 0.1531 0.4796 0.6809 0.195 Uiso 1 1 calc R . . H24B H 0.1696 0.4921 0.5411 0.195 Uiso 1 1 calc R . . H24C H 0.0499 0.5179 0.6157 0.195 Uiso 1 1 calc R . . O1 O 0.2887(10) 0.7500 0.6993(8) 0.083(3) Uani 1 2 d SU . . O2 O 0.4851(9) 0.7065(3) 0.6326(8) 0.099(3) Uani 1 1 d U . . S1 S 0.4060(4) 0.7500 0.6246(3) 0.0463(9) Uani 1 2 d SU . . C25 C 0.324(2) 0.7500 0.4815(14) 0.075(4) Uani 1 2 d SU . . F1 F 0.4199(15) 0.7500 0.3937(9) 0.175(6) Uani 1 2 d SU . . F2 F 0.2468(11) 0.7115(3) 0.4593(7) 0.129(3) Uani 1 1 d U . . C26 C 0.9716(13) 0.7500 0.7410(11) 0.042(3) Uani 1 2 d SU . . H26A H 1.0160 0.7500 0.6606 0.051 Uiso 1 2 calc SR . . Cl1 Cl 1.0239(3) 0.69733(12) 0.8197(3) 0.0775(10) Uani 1 1 d U . . Cl2 Cl 0.7906(3) 0.7500 0.7184(3) 0.0455(9) Uani 1 2 d SU . . C27 C 0.7117(15) 0.6614(6) 0.4573(10) 0.061(3) Uani 0.75 1 d PU . . H27A H 0.6700 0.6899 0.5001 0.074 Uiso 0.50 1 calc PR A 1 H27B H 0.6377 0.6744 0.5102 0.074 Uiso 0.25 1 calc PR A 2 Cl3 Cl 0.8736(7) 0.6490(4) 0.5144(8) 0.100(3) Uani 0.50 1 d PU B 1 Cl4 Cl 0.6827(9) 0.6660(5) 0.3073(6) 0.137(4) Uani 0.50 1 d PU B 1 Cl5 Cl 0.6127(11) 0.6043(3) 0.4858(10) 0.150(4) Uani 0.50 1 d PU B 1 Cl3' Cl 0.648(2) 0.6327(6) 0.3381(14) 0.102(3) Uani 0.25 1 d PU B 2 Cl4' Cl 0.816(2) 0.6269(7) 0.5263(16) 0.102(3) Uani 0.25 1 d PU B 2 Cl5' Cl 0.8155(18) 0.7122(6) 0.3852(10) 0.102(3) Uani 0.25 1 d PU B 2 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 0.0197(5) 0.0289(6) 0.0448(6) 0.000 -0.0070(4) 0.000 N1 0.026(5) 0.017(4) 0.042(5) 0.000 0.000(4) 0.000 N2 0.008(3) 0.041(4) 0.035(4) 0.001(3) -0.003(3) -0.003(2) C1 0.043(8) 0.024(7) 0.058(8) 0.000 -0.004(6) 0.000 C2 0.019(4) 0.032(5) 0.046(5) 0.003(4) 0.001(4) -0.002(3) C3 0.018(4) 0.027(4) 0.030(4) 0.006(4) 0.004(3) -0.003(3) C4 0.023(4) 0.022(4) 0.025(4) -0.009(4) -0.004(3) 0.003(3) C5 0.020(5) 0.025(4) 0.047(5) 0.003(4) 0.001(4) 0.001(3) C6 0.050(6) 0.020(5) 0.063(6) 0.002(4) 0.023(4) 0.002(4) C7 0.045(7) 0.046(6) 0.079(7) -0.001(5) 0.027(5) 0.010(4) C8 0.044(6) 0.026(5) 0.093(7) -0.007(5) 0.009(5) 0.010(4) C9 0.047(7) 0.028(5) 0.077(6) 0.012(5) 0.008(5) 0.007(4) C10 0.041(6) 0.029(5) 0.066(6) 0.012(4) 0.007(4) 0.007(4) C11 0.022(4) 0.024(4) 0.030(4) -0.001(3) 0.000(3) 0.005(3) C12 0.016(5) 0.038(5) 0.039(4) 0.007(4) -0.002(3) 0.002(3) C13 0.026(5) 0.035(5) 0.039(4) 0.012(4) 0.009(4) -0.001(3) C14 0.027(5) 0.036(6) 0.058(5) -0.003(4) 0.002(4) -0.011(4) C15 0.022(5) 0.037(5) 0.037(4) -0.005(4) -0.002(3) 0.006(3) C16 0.025(5) 0.023(5) 0.045(4) -0.004(4) 0.005(4) 0.000(3) C17 0.028(5) 0.030(5) 0.038(4) 0.004(4) 0.008(3) 0.003(3) C18 0.043(6) 0.073(8) 0.038(5) 0.005(5) 0.005(4) 0.018(5) C19 0.071(7) 0.039(5) 0.044(5) 0.000(5) 0.007(5) 0.017(5) C20 0.061(7) 0.049(6) 0.061(6) 0.001(5) 0.022(5) -0.010(5) C21 0.066(7) 0.062(7) 0.036(5) -0.011(4) -0.004(5) -0.004(5) C22 0.091(8) 0.154(14) 0.090(9) -0.080(9) 0.007(7) 0.030(8) C23 0.29(2) 0.106(11) 0.031(6) 0.002(6) 0.009(9) 0.020(11) C24 0.140(11) 0.174(14) 0.076(9) -0.074(8) 0.018(9) -0.083(11) O1 0.038(6) 0.172(11) 0.039(4) 0.000 0.008(4) 0.000 O2 0.076(6) 0.103(7) 0.118(6) 0.000(5) -0.014(5) 0.042(5) S1 0.031(2) 0.063(3) 0.0453(19) 0.000 0.0067(16) 0.000 C25 0.091(14) 0.083(12) 0.050(7) 0.000 0.000(6) 0.000 F1 0.168(12) 0.31(2) 0.049(5) 0.000 0.028(7) 0.000 F2 0.177(9) 0.108(7) 0.098(5) -0.023(5) -0.058(5) -0.024(5) C26 0.027(6) 0.064(9) 0.036(7) 0.000 0.001(6) 0.000 Cl1 0.0448(19) 0.097(3) 0.091(2) 0.0370(18) -0.0009(16) 0.0208(15) Cl2 0.027(2) 0.059(2) 0.0501(19) 0.000 -0.0068(15) 0.000 C27 0.063(8) 0.088(9) 0.034(6) -0.004(6) 0.017(5) 0.036(6) Cl3 0.042(4) 0.155(9) 0.101(5) -0.070(6) -0.020(4) 0.043(4) Cl4 0.097(7) 0.271(13) 0.043(4) 0.055(6) 0.005(3) 0.045(7) Cl5 0.157(8) 0.077(6) 0.216(10) 0.012(6) 0.033(7) -0.014(5) Cl3' 0.154(10) 0.091(7) 0.060(5) 0.001(4) -0.002(5) 0.023(5) Cl4' 0.154(10) 0.091(7) 0.060(5) 0.001(4) -0.002(5) 0.023(5) Cl5' 0.154(10) 0.091(7) 0.060(5) 0.001(4) -0.002(5) 0.023(5) _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 N1 2.270(9) . ? Ag1 O1 2.331(8) . ? Ag1 N2 2.523(7) 4_575 ? Ag1 N2 2.523(7) . ? N1 C3 1.324(9) . ? N1 C3 1.325(9) 4_575 ? N2 C4 1.291(9) . ? N2 C11 1.407(9) . ? C1 C2 1.377(10) . ? C1 C2 1.377(10) 4_575 ? C2 C3 1.384(10) . ? C3 C4 1.517(10) . ? C4 C5 1.495(10) . ? C5 C10 1.369(11) . ? C5 C6 1.392(12) . ? C6 C7 1.358(12) . ? C7 C8 1.406(13) . ? C8 C9 1.357(13) . ? C9 C10 1.362(12) . ? C11 C16 1.391(11) . ? C11 C12 1.416(11) . ? C12 C13 1.378(11) . ? C12 C17 1.514(11) . ? C13 C14 1.393(11) . ? C14 C15 1.379(11) . ? C15 C16 1.367(11) . ? C15 C21 1.515(12) . ? C17 C18 1.509(11) . ? C17 C19 1.543(11) . ? C17 C20 1.545(12) . ? C21 C23 1.464(15) . ? C21 C22 1.533(15) . ? C21 C24 1.508(14) . ? O1 S1 1.421(10) . ? O2 S1 1.410(8) . ? S1 O2 1.410(8) 4_575 ? S1 C25 1.752(17) . ? C25 F2 1.306(12) 4_575 ? C25 F2 1.306(12) . ? C25 F1 1.36(2) . ? C26 Cl1 1.745(7) . ? C26 Cl1 1.745(7) 4_575 ? C26 Cl2 1.755(12) . ? C27 Cl4' 1.56(2) . ? C27 Cl4 1.685(13) . ? C27 Cl3 1.700(15) . ? C27 Cl3' 1.64(2) . ? C27 Cl5' 1.90(2) . ? C27 Cl5 1.856(17) . ? 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 N1 Ag1 O1 105.7(3) . . ? N1 Ag1 N2 68.85(15) . 4_575 ? O1 Ag1 N2 104.98(16) . 4_575 ? N1 Ag1 N2 68.86(15) . . ? O1 Ag1 N2 104.98(16) . . ? N2 Ag1 N2 133.1(3) 4_575 . ? C3 N1 C3 117.1(10) . 4_575 ? C3 N1 Ag1 121.3(5) . . ? C3 N1 Ag1 121.3(5) 4_575 . ? C4 N2 C11 120.4(7) . . ? C4 N2 Ag1 110.7(5) . . ? C11 N2 Ag1 118.7(5) . . ? C2 C1 C2 120.3(12) . 4_575 ? C1 C2 C3 117.2(9) . . ? N1 C3 C2 124.1(8) . . ? N1 C3 C4 115.7(7) . . ? C2 C3 C4 120.2(7) . . ? N2 C4 C5 126.4(7) . . ? N2 C4 C3 116.6(7) . . ? C5 C4 C3 117.0(7) . . ? C10 C5 C6 120.2(8) . . ? C10 C5 C4 121.3(8) . . ? C6 C5 C4 118.5(7) . . ? C7 C6 C5 119.4(9) . . ? C6 C7 C8 119.5(9) . . ? C9 C8 C7 120.4(9) . . ? C8 C9 C10 119.9(9) . . ? C5 C10 C9 120.6(9) . . ? N2 C11 C16 117.2(7) . . ? N2 C11 C12 119.9(7) . . ? C16 C11 C12 122.3(7) . . ? C13 C12 C11 113.8(7) . . ? C13 C12 C17 121.7(8) . . ? C11 C12 C17 124.4(7) . . ? C12 C13 C14 123.5(8) . . ? C15 C14 C13 121.8(8) . . ? C14 C15 C16 116.3(8) . . ? C14 C15 C21 123.0(8) . . ? C16 C15 C21 120.7(8) . . ? C15 C16 C11 122.2(8) . . ? C18 C17 C19 109.8(8) . . ? C18 C17 C12 112.3(7) . . ? C19 C17 C12 109.7(7) . . ? C18 C17 C20 108.3(7) . . ? C19 C17 C20 105.4(7) . . ? C12 C17 C20 111.1(7) . . ? C23 C21 C22 112.3(12) . . ? C23 C21 C15 109.2(9) . . ? C22 C21 C15 106.7(8) . . ? C23 C21 C24 110.5(11) . . ? C22 C21 C24 104.4(11) . . ? C15 C21 C24 113.7(9) . . ? S1 O1 Ag1 126.6(6) . . ? O2 S1 O2 114.2(9) . 4_575 ? O2 S1 O1 113.7(5) . . ? O2 S1 O1 113.7(5) 4_575 . ? O2 S1 C25 106.6(5) . . ? O2 S1 C25 106.6(5) 4_575 . ? O1 S1 C25 100.6(8) . . ? F2 C25 F2 106.9(17) 4_575 . ? F2 C25 F1 105.1(10) 4_575 . ? F2 C25 F1 105.1(10) . . ? F2 C25 S1 114.2(8) 4_575 . ? F2 C25 S1 114.2(8) . . ? F1 C25 S1 110.6(13) . . ? Cl1 C26 Cl1 110.5(7) . 4_575 ? Cl1 C26 Cl2 110.1(5) . . ? Cl1 C26 Cl2 110.1(5) 4_575 . ? Cl4' C27 Cl4 128.1(11) . . ? Cl4' C27 Cl3 29.3(8) . . ? Cl4 C27 Cl3 120.5(8) . . ? Cl4' C27 Cl3' 109.3(13) . . ? Cl4 C27 Cl3' 36.0(7) . . ? Cl3 C27 Cl3' 121.7(10) . . ? Cl4' C27 Cl5' 107.9(12) . . ? Cl4 C27 Cl5' 66.6(7) . . ? Cl3 C27 Cl5' 79.1(9) . . ? Cl3' C27 Cl5' 101.4(10) . . ? Cl4' C27 Cl5 74.8(11) . . ? Cl4 C27 Cl5 99.2(9) . . ? Cl3 C27 Cl5 104.0(9) . . ? Cl3' C27 Cl5 63.6(9) . . ? Cl5' C27 Cl5 164.2(9) . . ? 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 O1 Ag1 N1 C3 -93.4(7) . . . . ? N2 Ag1 N1 C3 166.3(8) 4_575 . . . ? N2 Ag1 N1 C3 7.0(7) . . . . ? O1 Ag1 N1 C3 93.4(7) . . . 4_575 ? N2 Ag1 N1 C3 -7.0(7) 4_575 . . 4_575 ? N2 Ag1 N1 C3 -166.3(8) . . . 4_575 ? N1 Ag1 N2 C4 -19.8(5) . . . . ? O1 Ag1 N2 C4 81.5(5) . . . . ? N2 Ag1 N2 C4 -46.6(7) 4_575 . . . ? N1 Ag1 N2 C11 -165.1(6) . . . . ? O1 Ag1 N2 C11 -63.8(6) . . . . ? N2 Ag1 N2 C11 168.1(4) 4_575 . . . ? C2 C1 C2 C3 -0.2(17) 4_575 . . . ? C3 N1 C3 C2 -0.7(16) 4_575 . . . ? Ag1 N1 C3 C2 -174.3(6) . . . . ? C3 N1 C3 C4 178.5(6) 4_575 . . . ? Ag1 N1 C3 C4 5.0(11) . . . . ? C1 C2 C3 N1 0.5(14) . . . . ? C1 C2 C3 C4 -178.7(9) . . . . ? C11 N2 C4 C5 -5.8(11) . . . . ? Ag1 N2 C4 C5 -150.5(6) . . . . ? C11 N2 C4 C3 174.1(6) . . . . ? Ag1 N2 C4 C3 29.5(7) . . . . ? N1 C3 C4 N2 -25.1(10) . . . . ? C2 C3 C4 N2 154.1(7) . . . . ? N1 C3 C4 C5 154.8(8) . . . . ? C2 C3 C4 C5 -25.9(10) . . . . ? N2 C4 C5 C10 -59.7(11) . . . . ? C3 C4 C5 C10 120.3(8) . . . . ? N2 C4 C5 C6 121.5(9) . . . . ? C3 C4 C5 C6 -58.4(10) . . . . ? C10 C5 C6 C7 2.4(14) . . . . ? C4 C5 C6 C7 -178.8(9) . . . . ? C5 C6 C7 C8 -2.8(15) . . . . ? C6 C7 C8 C9 1.8(16) . . . . ? C7 C8 C9 C10 -0.2(15) . . . . ? C6 C5 C10 C9 -0.9(13) . . . . ? C4 C5 C10 C9 -179.6(8) . . . . ? C8 C9 C10 C5 -0.2(15) . . . . ? C4 N2 C11 C16 -59.2(10) . . . . ? Ag1 N2 C11 C16 82.7(8) . . . . ? C4 N2 C11 C12 128.9(8) . . . . ? Ag1 N2 C11 C12 -89.2(7) . . . . ? N2 C11 C12 C13 175.0(7) . . . . ? C16 C11 C12 C13 3.5(11) . . . . ? N2 C11 C12 C17 -9.1(12) . . . . ? C16 C11 C12 C17 179.5(7) . . . . ? C11 C12 C13 C14 -0.8(12) . . . . ? C17 C12 C13 C14 -176.9(8) . . . . ? C12 C13 C14 C15 -0.4(14) . . . . ? C13 C14 C15 C16 -1.0(13) . . . . ? C13 C14 C15 C21 178.0(9) . . . . ? C14 C15 C16 C11 3.7(12) . . . . ? C21 C15 C16 C11 -175.4(8) . . . . ? N2 C11 C16 C15 -176.9(7) . . . . ? C12 C11 C16 C15 -5.2(12) . . . . ? C13 C12 C17 C18 118.5(9) . . . . ? C11 C12 C17 C18 -57.2(11) . . . . ? C13 C12 C17 C19 -119.1(9) . . . . ? C11 C12 C17 C19 65.2(10) . . . . ? C13 C12 C17 C20 -3.0(11) . . . . ? C11 C12 C17 C20 -178.7(8) . . . . ? C14 C15 C21 C23 124.6(12) . . . . ? C16 C15 C21 C23 -56.5(14) . . . . ? C14 C15 C21 C22 -113.8(11) . . . . ? C16 C15 C21 C22 65.1(12) . . . . ? C14 C15 C21 C24 0.6(15) . . . . ? C16 C15 C21 C24 179.6(10) . . . . ? N1 Ag1 O1 S1 0.000(1) . . . . ? N2 Ag1 O1 S1 71.78(16) 4_575 . . . ? N2 Ag1 O1 S1 -71.78(16) . . . . ? Ag1 O1 S1 O2 66.5(5) . . . . ? Ag1 O1 S1 O2 -66.5(5) . . . 4_575 ? Ag1 O1 S1 C25 180.000(2) . . . . ? O2 S1 C25 F2 -179.4(12) . . . 4_575 ? O2 S1 C25 F2 -57.0(15) 4_575 . . 4_575 ? O1 S1 C25 F2 61.8(13) . . . 4_575 ? O2 S1 C25 F2 57.1(15) . . . . ? O2 S1 C25 F2 179.4(12) 4_575 . . . ? O1 S1 C25 F2 -61.8(13) . . . . ? O2 S1 C25 F1 -61.2(5) . . . . ? O2 S1 C25 F1 61.2(5) 4_575 . . . ? O1 S1 C25 F1 180.000(2) . . . . ? _diffrn_measured_fraction_theta_max 0.748 _diffrn_reflns_theta_full 24.87 _diffrn_measured_fraction_theta_full 0.748 _refine_diff_density_max 1.343 _refine_diff_density_min -0.452 _refine_diff_density_rms 0.105