# Electronic Supplementary Material (ESI) for CrystEngComm # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_platon_acc_mod _database_code_depnum_ccdc_archive 'CCDC 921375' #TrackingRef 'CCDC_deposit_complex_1.cif' _audit_creation_date 2013-01-23T11:16:07-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ; _chemical_formula_moiety 'C44 H32 Ag3 N10, 3(C2 F6 N O4 S2)' _chemical_formula_sum 'C50 H32 Ag3 F18 N13 O12 S6' _chemical_formula_weight 1864.92 _chemical_compound_source 'see text' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 12.850(2) _cell_length_b 14.293(3) _cell_length_c 18.304(3) _cell_angle_alpha 77.112(3) _cell_angle_beta 85.209(3) _cell_angle_gamma 69.054(3) _cell_volume 3060.6(9) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3246 _cell_measurement_theta_min 4.7 _cell_measurement_theta_max 41.63 _cell_special_details ; ; #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.48 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.14 _exptl_crystal_density_diffrn 2.024 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 1836 _exptl_special_details ; ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.283 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_absorpt_correction_T_min 0.5779 _exptl_absorpt_correction_T_max 0.8408 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_reflns_av_R_equivalents 0.0899 _diffrn_reflns_av_unetI/netI 0.1414 _diffrn_reflns_number 30926 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.56 _diffrn_reflns_theta_max 25.5 _diffrn_reflns_theta_full 25.5 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.997 _reflns_number_total 11361 _reflns_number_gt 6541 _reflns_threshold_expression I>2sigma(I) _diffrn_reflns_reduction_process ; ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 11361 _refine_ls_number_parameters 1024 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.09 _refine_ls_R_factor_gt 0.0498 _refine_ls_wR_factor_ref 0.0924 _refine_ls_wR_factor_gt 0.0848 _refine_ls_goodness_of_fit_ref 0.801 _refine_ls_restrained_S_all 0.8 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.185 _refine_diff_density_min -0.853 _refine_diff_density_rms 0.115 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 ' 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' F F 0.0171 0.0103 ' 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 0.006 ' 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' 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 0.43136(4) 0.80734(4) 0.05602(3) 0.03101(15) Uani 1 1 d . . . Ag2 Ag 0.28804(4) 0.71239(4) 0.19419(3) 0.02942(14) Uani 1 1 d . . . Ag3 Ag 0.29675(4) 0.63590(4) 0.38170(3) 0.02856(14) Uani 1 1 d . . . C1 C 0.2999(5) 1.0380(5) 0.0769(3) 0.0231(15) Uani 1 1 d . . . C10 C 0.7041(5) 0.7444(5) 0.0781(3) 0.0285(16) Uani 1 1 d . . . C11 C 0.5976(5) 0.9026(5) 0.0984(3) 0.0232(15) Uani 1 1 d . . . C12 C 0.4884(5) 0.9822(5) 0.0974(3) 0.0216(15) Uani 1 1 d . . . C13 C 0.4037(5) 0.6546(5) -0.0311(3) 0.0262(16) Uani 1 1 d . . . C14 C 0.3718(5) 0.5774(5) -0.0451(4) 0.0320(17) Uani 1 1 d . . . C15 C 0.3208(5) 0.5318(5) 0.0101(4) 0.0298(17) Uani 1 1 d . . . C16 C 0.3039(5) 0.5667(4) 0.0763(3) 0.0253(16) Uani 1 1 d . . . C17 C 0.1590(5) 0.9457(5) 0.2266(3) 0.0328(18) Uani 1 1 d . . . C18 C 0.1441(6) 1.0328(5) 0.2532(4) 0.0364(18) Uani 1 1 d . . . C19 C 0.2350(6) 1.0440(5) 0.2787(4) 0.0337(18) Uani 1 1 d . . . C2 C 0.2851(5) 1.1305(5) 0.0948(3) 0.0254(16) Uani 1 1 d . . . C20 C 0.3379(5) 0.9666(5) 0.2784(3) 0.0244(16) Uani 1 1 d . . . C21 C 0.4368(5) 0.9748(5) 0.3028(3) 0.0285(16) Uani 1 1 d . . . C22 C 0.5358(6) 0.9005(5) 0.3029(3) 0.0280(16) Uani 1 1 d . . . C23 C 0.5464(5) 0.8102(5) 0.2786(3) 0.0258(16) Uani 1 1 d . . . C24 C 0.6476(5) 0.7279(5) 0.2790(3) 0.0278(16) Uani 1 1 d . . . C25 C 0.6512(5) 0.6431(5) 0.2558(3) 0.0288(17) Uani 1 1 d . . . C26 C 0.5528(6) 0.6394(5) 0.2316(3) 0.0292(17) Uani 1 1 d . . . C27 C 0.4498(5) 0.7988(5) 0.2535(3) 0.0226(15) Uani 1 1 d . . . C28 C 0.3451(5) 0.8822(5) 0.2525(3) 0.0198(15) Uani 1 1 d . . . C29 C 0.0705(5) 0.6470(5) 0.2196(4) 0.0307(17) Uani 1 1 d . . . C3 C 0.3753(5) 1.1486(5) 0.1156(3) 0.0277(16) Uani 1 1 d . . . C30 C -0.0043(5) 0.6039(5) 0.2558(4) 0.0273(16) Uani 1 1 d . . . C31 C 0.0095(5) 0.5624(4) 0.3291(3) 0.0258(16) Uani 1 1 d . . . C32 C 0.1004(5) 0.5650(5) 0.3631(4) 0.0278(16) Uani 1 1 d . . . C33 C 0.2201(5) 0.8495(5) 0.4458(3) 0.0300(17) Uani 1 1 d . . . C34 C 0.2324(7) 0.9253(5) 0.4760(4) 0.0410(19) Uani 1 1 d . . . C35 C 0.3363(7) 0.9151(5) 0.4946(4) 0.040(2) Uani 1 1 d . . . C36 C 0.4268(6) 0.8299(5) 0.4837(3) 0.0335(18) Uani 1 1 d . . . C37 C 0.5386(7) 0.8129(6) 0.5017(4) 0.041(2) Uani 1 1 d . . . C38 C 0.6226(6) 0.7285(6) 0.4938(3) 0.0389(19) Uani 1 1 d . . . C39 C 0.6051(5) 0.6501(5) 0.4662(3) 0.0294(17) Uani 1 1 d . . . C4 C 0.4796(5) 1.0737(5) 0.1168(3) 0.0221(15) Uani 1 1 d . . . C40 C 0.6901(6) 0.5580(6) 0.4594(3) 0.0357(19) Uani 1 1 d . . . C41 C 0.6674(6) 0.4869(6) 0.4333(3) 0.0369(19) Uani 1 1 d . . . C42 C 0.5581(5) 0.5088(5) 0.4114(3) 0.0291(17) Uani 1 1 d . . . C43 C 0.4959(5) 0.6647(5) 0.4453(3) 0.0238(16) Uani 1 1 d . . . C44 C 0.4062(5) 0.7562(5) 0.4538(3) 0.0248(16) Uani 1 1 d . . . C45 C 0.3316(6) 0.3395(5) 0.2881(4) 0.0356(18) Uani 1 1 d . . . C46 C 0.7401(6) 0.1993(5) 0.2602(4) 0.0326(17) Uani 1 1 d . . . C47 C 0.0708(5) 0.1106(5) 0.6597(3) 0.0250(16) Uani 1 1 d . . . C48 C 0.0140(6) 0.2658(5) 0.3914(4) 0.0380(19) Uani 1 1 d . . . C49 C -0.0286(8) 0.4056(7) 0.1306(4) 0.040(2) Uani 1 1 d . . . C5 C 0.5781(5) 1.0864(5) 0.1365(3) 0.0284(16) Uani 1 1 d . . . C50 C 0.0611(6) -0.1701(6) -0.0350(5) 0.040(2) Uani 1 1 d . . . C6 C 0.6786(5) 1.0144(5) 0.1358(3) 0.0286(16) Uani 1 1 d . . . C7 C 0.6920(5) 0.9208(5) 0.1160(3) 0.0219(15) Uani 1 1 d . . . C8 C 0.7948(5) 0.8443(5) 0.1138(3) 0.0253(16) Uani 1 1 d . . . C9 C 0.8023(5) 0.7551(5) 0.0943(3) 0.0285(17) Uani 1 1 d . . . F1 F 0.3044(3) 0.3665(3) 0.3533(2) 0.0523(12) Uani 1 1 d . . . F10 F -0.0148(3) 0.1869(3) 0.3957(2) 0.0509(12) Uani 1 1 d . . . F11 F 0.1093(3) 0.2522(3) 0.3547(2) 0.0577(13) Uani 1 1 d . . . F12 F -0.0622(3) 0.3474(3) 0.35053(19) 0.0476(11) Uani 1 1 d . . . F13A F 0.0219(8) 0.3349(9) 0.1806(6) 0.053(4) Uani 0.489(12) 1 d P A 1 F13B F -0.0004(9) 0.4048(9) 0.1988(5) 0.050(3) Uani 0.511(12) 1 d P A 2 F14A F -0.1106(8) 0.4786(7) 0.1679(6) 0.043(4) Uani 0.489(12) 1 d P A 1 F14B F 0.0026(8) 0.3050(6) 0.1285(6) 0.051(4) Uani 0.511(12) 1 d P A 2 F15A F -0.1011(8) 0.3766(8) 0.0958(5) 0.042(3) Uani 0.489(12) 1 d P A 1 F15B F -0.1206(8) 0.4532(8) 0.1146(5) 0.047(4) Uani 0.511(12) 1 d P A 2 F16A F 0.0417(8) -0.1077(7) -0.1120(4) 0.050(3) Uani 0.522(10) 1 d P B 3 F16B F 0.0841(7) -0.2693(6) 0.0129(5) 0.044(4) Uani 0.478(10) 1 d P B 4 F17A F 0.1549(7) -0.2416(7) -0.0469(5) 0.039(3) Uani 0.522(10) 1 d P B 3 F17B F 0.1269(9) -0.1790(9) -0.0856(6) 0.045(4) Uani 0.478(10) 1 d P B 4 F18A F -0.0196(9) -0.2032(9) -0.0274(6) 0.045(3) Uani 0.522(10) 1 d P B 3 F18B F -0.0421(9) -0.1406(8) -0.0492(6) 0.032(3) Uani 0.478(10) 1 d P B 4 F2 F 0.3551(3) 0.2398(3) 0.3004(2) 0.0615(13) Uani 1 1 d . . . F3 F 0.2453(3) 0.3863(3) 0.2439(2) 0.0493(11) Uani 1 1 d . . . F4 F 0.7215(3) 0.1163(3) 0.2976(2) 0.0554(12) Uani 1 1 d . . . F5 F 0.7100(3) 0.2130(3) 0.1892(2) 0.0427(10) Uani 1 1 d . . . F6 F 0.8473(3) 0.1828(3) 0.2601(2) 0.0462(11) Uani 1 1 d . . . F7 F 0.0594(3) 0.0316(3) 0.6402(2) 0.0409(10) Uani 1 1 d . . . F8 F -0.0302(3) 0.1803(3) 0.66316(19) 0.0392(10) Uani 1 1 d . . . F9 F 0.1124(3) 0.0797(3) 0.7283(2) 0.0452(11) Uani 1 1 d . . . H1 H 0.2368 1.0263 0.0631 0.028 Uiso 1 1 calc R . . H10 H 0.7091 0.682 0.0653 0.034 Uiso 1 1 calc R . . H13 H 0.4417 0.6864 -0.0698 0.031 Uiso 1 1 calc R . . H14 H 0.3857 0.5578 -0.0923 0.038 Uiso 1 1 calc R . . H15 H 0.2972 0.478 0.0043 0.036 Uiso 1 1 calc R . . H16 H 0.269 0.5341 0.1166 0.03 Uiso 1 1 calc R . . H17 H 0.0958 0.9395 0.2075 0.039 Uiso 1 1 calc R . . H18 H 0.0723 1.0837 0.2538 0.044 Uiso 1 1 calc R . . H19 H 0.2279 1.1037 0.2962 0.04 Uiso 1 1 calc R . . H2 H 0.213 1.1815 0.0928 0.03 Uiso 1 1 calc R . . H21 H 0.4318 1.0347 0.3194 0.034 Uiso 1 1 calc R . . H22 H 0.5998 0.9082 0.3194 0.034 Uiso 1 1 calc R . . H24 H 0.7137 0.7317 0.2956 0.033 Uiso 1 1 calc R . . H25 H 0.7193 0.5873 0.256 0.035 Uiso 1 1 calc R . . H26 H 0.5558 0.5796 0.2156 0.035 Uiso 1 1 calc R . . H29 H 0.0603 0.6766 0.1676 0.037 Uiso 1 1 calc R . . H3 H 0.3661 1.2116 0.1289 0.033 Uiso 1 1 calc R . . H30 H -0.0647 0.6034 0.2295 0.033 Uiso 1 1 calc R . . H31 H -0.041 0.5326 0.3566 0.031 Uiso 1 1 calc R . . H32 H 0.1126 0.5347 0.4149 0.033 Uiso 1 1 calc R . . H33 H 0.1471 0.8572 0.4326 0.036 Uiso 1 1 calc R . . H34 H 0.1698 0.9829 0.4835 0.049 Uiso 1 1 calc R . . H35 H 0.3473 0.9663 0.5152 0.048 Uiso 1 1 calc R . . H37 H 0.5537 0.8639 0.52 0.049 Uiso 1 1 calc R . . H38 H 0.6958 0.7205 0.5069 0.047 Uiso 1 1 calc R . . H40 H 0.7641 0.5459 0.4734 0.043 Uiso 1 1 calc R . . H41 H 0.724 0.4234 0.4299 0.044 Uiso 1 1 calc R . . H42 H 0.5426 0.4591 0.3917 0.035 Uiso 1 1 calc R . . H5 H 0.5719 1.1482 0.1507 0.034 Uiso 1 1 calc R . . H6 H 0.7422 1.0263 0.1488 0.034 Uiso 1 1 calc R . . H8 H 0.8603 0.8539 0.1258 0.03 Uiso 1 1 calc R . . H9 H 0.8723 0.7023 0.0919 0.034 Uiso 1 1 calc R . . N1 N 0.3994(4) 0.9643(4) 0.0783(3) 0.0220(12) Uani 1 1 d . . . N10 N 0.4753(4) 0.5943(4) 0.4164(3) 0.0242(13) Uani 1 1 d . . . N11 N 0.5391(4) 0.3086(4) 0.3052(3) 0.0292(14) Uani 1 1 d . . . N12 N 0.1056(4) 0.1869(4) 0.5179(3) 0.0273(13) Uani 1 1 d . . . N13 N 0.0451(9) 0.4440(8) -0.0111(6) 0.027(3) Uani 0.5 1 d P . . N14 N 0.0486(8) 0.0134(7) -0.0211(5) 0.024(3) Uani 0.5 1 d P . . N2 N 0.6043(4) 0.8146(4) 0.0790(3) 0.0241(13) Uani 1 1 d . . . N3 N 0.3848(4) 0.6864(4) 0.0322(3) 0.0241(13) Uani 1 1 d . . . N4 N 0.3327(4) 0.6415(4) 0.0872(3) 0.0245(13) Uani 1 1 d . . . N5 N 0.2555(4) 0.8709(4) 0.2261(3) 0.0263(13) Uani 1 1 d . . . N6 N 0.4552(4) 0.7149(4) 0.2298(3) 0.0252(13) Uani 1 1 d . . . N7 N 0.1568(4) 0.6494(4) 0.2539(3) 0.0257(13) Uani 1 1 d . . . N8 N 0.1708(4) 0.6075(4) 0.3273(3) 0.0241(13) Uani 1 1 d . . . N9 N 0.3027(4) 0.7671(4) 0.4340(3) 0.0279(13) Uani 1 1 d . . . O1 O 0.4118(3) 0.4815(3) 0.2438(2) 0.0401(13) Uani 1 1 d . . . O10A O 0.1213(8) 0.3896(7) 0.0360(5) 0.029(4) Uani 0.501(13) 1 d P A 5 O10B O 0.0834(11) 0.5188(11) 0.1121(7) 0.036(4) Uani 0.499(13) 1 d PU A 6 O11A O 0.1577(8) -0.0591(9) -0.0003(5) 0.036(4) Uani 0.534(15) 1 d P B 7 O11B O 0.2008(8) -0.1330(9) 0.0414(6) 0.032(4) Uani 0.466(15) 1 d PU B 8 O12A O 0.0208(19) -0.1097(18) 0.0961(5) 0.036(6) Uani 0.55(3) 1 d P . 9 O12B O 0.0830(18) -0.1671(16) 0.0925(6) 0.026(5) Uani 0.45(3) 1 d PU B 10 O2 O 0.4626(4) 0.3446(4) 0.1764(2) 0.0466(14) Uani 1 1 d . . . O3 O 0.7076(3) 0.2838(3) 0.3714(2) 0.0422(13) Uani 1 1 d . . . O4 O 0.6755(3) 0.3927(3) 0.2460(2) 0.0348(12) Uani 1 1 d . . . O5 O 0.1556(3) 0.2509(3) 0.6225(2) 0.0292(11) Uani 1 1 d . . . O6 O 0.2625(3) 0.0810(3) 0.5994(2) 0.0290(11) Uani 1 1 d . . . O7 O 0.0656(3) 0.3746(3) 0.4674(2) 0.0373(12) Uani 1 1 d . . . O8 O -0.0877(3) 0.3159(3) 0.5112(2) 0.0359(12) Uani 1 1 d . . . O9A O 0.0461(10) 0.5531(9) 0.0792(7) 0.030(3) Uani 0.521(12) 1 d P . 11 O9B O 0.1831(7) 0.3820(6) 0.0867(6) 0.029(4) Uani 0.479(12) 1 d PU A 12 S1 S 0.44788(14) 0.37597(13) 0.24591(9) 0.0288(4) Uani 1 1 d . . . S2 S 0.66108(14) 0.30975(13) 0.29906(10) 0.0310(4) Uani 1 1 d . . . S3 S 0.16044(13) 0.16415(13) 0.59583(9) 0.0255(4) Uani 1 1 d . . . S4 S 0.02138(14) 0.29482(13) 0.48188(9) 0.0272(4) Uani 1 1 d . . . S5 S 0.05943(19) 0.46184(17) 0.06713(10) 0.0427(5) Uani 1 1 d U . . S6 S 0.07747(15) -0.09568(13) 0.02794(10) 0.0306(4) Uani 1 1 d U . . 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 0.0431(3) 0.0353(3) 0.0251(3) -0.0043(3) -0.0010(3) -0.0271(3) Ag2 0.0384(3) 0.0331(3) 0.0246(3) -0.0033(2) -0.0030(2) -0.0227(3) Ag3 0.0300(3) 0.0354(3) 0.0242(3) -0.0034(2) -0.0051(2) -0.0166(3) C1 0.021(4) 0.028(4) 0.017(4) -0.001(3) -0.003(3) -0.008(3) C10 0.035(4) 0.026(4) 0.022(4) -0.003(3) -0.005(3) -0.008(4) C11 0.032(4) 0.030(4) 0.009(3) -0.002(3) 0.005(3) -0.015(3) C12 0.026(4) 0.032(4) 0.011(3) -0.001(3) -0.002(3) -0.017(3) C13 0.026(4) 0.026(4) 0.022(4) -0.003(3) -0.001(3) -0.004(3) C14 0.037(4) 0.036(4) 0.024(4) -0.016(3) 0.002(3) -0.008(4) C15 0.037(4) 0.026(4) 0.031(4) -0.009(3) -0.004(3) -0.013(3) C16 0.024(4) 0.018(4) 0.029(4) 0.008(3) -0.008(3) -0.008(3) C17 0.027(4) 0.045(5) 0.027(4) 0.002(4) 0.005(3) -0.020(4) C18 0.036(5) 0.035(5) 0.036(5) -0.001(4) 0.009(4) -0.015(4) C19 0.042(5) 0.029(4) 0.033(4) -0.002(3) 0.005(4) -0.019(4) C2 0.020(4) 0.032(4) 0.023(4) -0.002(3) 0.002(3) -0.009(3) C20 0.030(4) 0.023(4) 0.020(4) -0.002(3) 0.002(3) -0.010(3) C21 0.042(5) 0.028(4) 0.019(4) -0.004(3) -0.003(3) -0.015(4) C22 0.040(4) 0.036(4) 0.016(4) 0.003(3) -0.007(3) -0.027(4) C23 0.030(4) 0.033(4) 0.015(4) 0.005(3) 0.000(3) -0.016(4) C24 0.030(4) 0.045(5) 0.012(4) 0.000(3) 0.000(3) -0.022(4) C25 0.021(4) 0.035(4) 0.022(4) 0.006(3) -0.002(3) -0.005(3) C26 0.044(5) 0.029(4) 0.020(4) -0.002(3) 0.009(3) -0.022(4) C27 0.036(4) 0.024(4) 0.009(3) 0.001(3) 0.003(3) -0.016(3) C28 0.021(4) 0.030(4) 0.008(3) 0.002(3) 0.001(3) -0.012(3) C29 0.039(4) 0.031(4) 0.019(4) 0.003(3) -0.007(3) -0.011(4) C3 0.039(4) 0.026(4) 0.020(4) -0.002(3) 0.001(3) -0.016(4) C30 0.025(4) 0.029(4) 0.032(4) -0.003(3) -0.003(3) -0.014(3) C31 0.030(4) 0.018(4) 0.029(4) -0.002(3) 0.002(3) -0.010(3) C32 0.035(4) 0.027(4) 0.023(4) 0.001(3) -0.005(3) -0.016(3) C33 0.030(4) 0.030(4) 0.028(4) -0.009(3) 0.003(3) -0.007(4) C34 0.064(6) 0.031(5) 0.026(4) -0.009(4) 0.006(4) -0.014(4) C35 0.071(6) 0.040(5) 0.024(4) -0.009(4) 0.008(4) -0.037(5) C36 0.050(5) 0.043(5) 0.018(4) -0.006(3) 0.002(4) -0.030(4) C37 0.066(6) 0.054(5) 0.019(4) -0.005(4) 0.001(4) -0.042(5) C38 0.050(5) 0.064(6) 0.018(4) 0.002(4) -0.006(4) -0.043(5) C39 0.031(4) 0.045(5) 0.010(4) 0.008(3) -0.005(3) -0.018(4) C4 0.025(4) 0.028(4) 0.014(4) 0.000(3) -0.005(3) -0.011(3) C40 0.027(4) 0.058(5) 0.015(4) 0.012(4) -0.005(3) -0.017(4) C41 0.028(4) 0.048(5) 0.025(4) -0.003(4) 0.000(3) -0.004(4) C42 0.035(4) 0.039(5) 0.015(4) -0.002(3) 0.004(3) -0.018(4) C43 0.026(4) 0.036(4) 0.013(4) 0.005(3) -0.001(3) -0.020(3) C44 0.036(4) 0.035(4) 0.006(3) 0.002(3) 0.005(3) -0.020(4) C45 0.044(5) 0.024(4) 0.033(5) 0.000(4) -0.009(4) -0.008(4) C46 0.031(4) 0.034(4) 0.031(4) -0.001(4) -0.004(4) -0.011(4) C47 0.022(4) 0.025(4) 0.020(4) 0.001(3) -0.009(3) 0.000(3) C48 0.032(5) 0.031(5) 0.038(5) 0.001(4) -0.007(4) 0.003(4) C49 0.063(6) 0.037(5) 0.028(5) -0.010(4) -0.013(5) -0.021(5) C5 0.042(5) 0.030(4) 0.024(4) -0.006(3) -0.001(3) -0.025(4) C50 0.018(5) 0.038(5) 0.066(6) -0.011(5) 0.008(5) -0.012(4) C6 0.033(4) 0.040(4) 0.016(4) 0.002(3) 0.000(3) -0.022(4) C7 0.027(4) 0.027(4) 0.014(4) -0.001(3) 0.002(3) -0.015(3) C8 0.023(4) 0.038(4) 0.017(4) 0.001(3) -0.003(3) -0.016(3) C9 0.019(4) 0.031(4) 0.028(4) 0.004(3) 0.000(3) -0.005(3) F1 0.042(3) 0.073(3) 0.029(2) 0.001(2) 0.003(2) -0.012(2) F10 0.071(3) 0.036(3) 0.052(3) -0.015(2) -0.022(2) -0.018(2) F11 0.058(3) 0.077(3) 0.029(3) -0.016(2) 0.011(2) -0.012(3) F12 0.058(3) 0.051(3) 0.027(2) -0.004(2) -0.011(2) -0.011(2) F13A 0.061(7) 0.062(9) 0.036(7) 0.003(8) 0.003(6) -0.031(7) F13B 0.089(9) 0.048(8) 0.022(5) -0.009(5) 0.000(5) -0.032(7) F14A 0.060(7) 0.049(6) 0.039(7) -0.027(5) 0.030(6) -0.036(6) F14B 0.079(8) 0.036(6) 0.052(7) -0.011(5) 0.016(6) -0.038(6) F15A 0.059(7) 0.044(8) 0.042(6) -0.015(5) -0.004(5) -0.037(6) F15B 0.037(6) 0.061(8) 0.036(7) 0.005(7) 0.009(5) -0.021(6) F16A 0.069(7) 0.051(6) 0.025(5) -0.011(4) -0.014(5) -0.010(6) F16B 0.056(7) 0.020(5) 0.057(7) -0.001(4) -0.018(5) -0.013(5) F17A 0.022(5) 0.036(6) 0.050(7) -0.016(5) -0.011(5) 0.007(5) F17B 0.047(9) 0.053(9) 0.050(8) -0.022(7) 0.008(7) -0.028(8) F18A 0.026(6) 0.056(8) 0.064(8) -0.027(7) 0.003(5) -0.021(7) F18B 0.026(6) 0.029(6) 0.037(6) -0.012(5) -0.020(5) 0.003(6) F2 0.056(3) 0.037(3) 0.093(4) 0.000(3) -0.001(3) -0.025(2) F3 0.029(2) 0.072(3) 0.043(3) 0.005(2) -0.011(2) -0.022(2) F4 0.056(3) 0.025(2) 0.077(3) -0.002(2) -0.002(2) -0.010(2) F5 0.039(2) 0.050(3) 0.045(3) -0.022(2) -0.003(2) -0.015(2) F6 0.024(2) 0.052(3) 0.059(3) -0.017(2) -0.007(2) -0.005(2) F7 0.035(2) 0.030(2) 0.059(3) -0.004(2) 0.002(2) -0.017(2) F8 0.028(2) 0.040(2) 0.040(2) 0.0015(19) 0.0091(19) -0.009(2) F9 0.043(3) 0.053(3) 0.029(2) 0.008(2) -0.005(2) -0.014(2) N1 0.026(3) 0.029(3) 0.014(3) -0.003(2) -0.002(2) -0.014(3) N10 0.025(3) 0.030(3) 0.013(3) 0.002(3) 0.003(2) -0.010(3) N11 0.021(3) 0.033(3) 0.031(3) 0.002(3) -0.002(3) -0.011(3) N12 0.030(3) 0.028(3) 0.025(3) -0.005(3) -0.002(3) -0.011(3) N13 0.036(7) 0.020(6) 0.029(7) -0.010(5) -0.006(6) -0.011(6) N14 0.025(7) 0.014(6) 0.036(7) -0.001(5) 0.004(5) -0.011(5) N2 0.030(3) 0.024(3) 0.019(3) 0.001(3) -0.005(3) -0.013(3) N3 0.022(3) 0.028(3) 0.022(3) -0.001(3) -0.001(3) -0.010(3) N4 0.028(3) 0.028(3) 0.018(3) 0.006(3) -0.003(2) -0.016(3) N5 0.030(3) 0.034(3) 0.018(3) -0.004(3) 0.003(3) -0.015(3) N6 0.031(3) 0.030(3) 0.019(3) -0.005(3) 0.004(3) -0.017(3) N7 0.033(3) 0.026(3) 0.012(3) -0.002(2) -0.001(3) -0.005(3) N8 0.025(3) 0.020(3) 0.025(3) -0.005(3) -0.001(3) -0.005(3) N9 0.034(4) 0.038(4) 0.013(3) -0.002(3) 0.000(3) -0.016(3) O1 0.043(3) 0.019(3) 0.057(3) 0.003(2) -0.016(3) -0.013(2) O10A 0.034(7) 0.028(6) 0.026(7) -0.008(5) 0.001(5) -0.010(5) O10B 0.041(9) 0.060(10) 0.017(7) -0.006(6) -0.010(5) -0.030(8) O11A 0.034(7) 0.043(9) 0.037(7) -0.012(6) 0.004(5) -0.019(6) O11B 0.023(6) 0.020(7) 0.047(8) 0.002(6) -0.016(5) -0.002(5) O12A 0.054(12) 0.045(12) 0.019(5) 0.002(5) -0.007(5) -0.034(11) O12B 0.030(10) 0.009(9) 0.030(7) 0.000(5) -0.003(6) 0.001(8) O2 0.038(3) 0.071(4) 0.026(3) -0.015(3) 0.002(2) -0.011(3) O3 0.038(3) 0.059(3) 0.031(3) -0.011(3) -0.012(2) -0.014(3) O4 0.031(3) 0.026(3) 0.048(3) 0.001(2) -0.003(2) -0.015(2) O5 0.033(3) 0.028(3) 0.032(3) -0.011(2) -0.001(2) -0.013(2) O6 0.024(3) 0.031(3) 0.033(3) -0.005(2) 0.001(2) -0.012(2) O7 0.045(3) 0.030(3) 0.039(3) 0.006(2) -0.013(2) -0.021(2) O8 0.028(3) 0.045(3) 0.028(3) -0.005(2) -0.001(2) -0.006(2) O9A 0.031(7) 0.022(7) 0.036(8) -0.003(6) -0.015(5) -0.008(5) O9B 0.022(6) 0.022(6) 0.043(7) 0.000(5) -0.014(5) -0.008(5) S1 0.0277(10) 0.0304(11) 0.0259(10) 0.0002(8) -0.0021(8) -0.0105(9) S2 0.0325(11) 0.0323(11) 0.0279(11) -0.0058(9) -0.0025(9) -0.0108(9) S3 0.0252(10) 0.0276(10) 0.0253(10) -0.0045(8) -0.0022(8) -0.0114(8) S4 0.0299(10) 0.0281(10) 0.0234(10) -0.0033(8) -0.0020(8) -0.0106(8) S5 0.0743(16) 0.0453(14) 0.0256(11) -0.0076(10) -0.0031(11) -0.0403(13) S6 0.0329(11) 0.0247(10) 0.0339(11) -0.0027(9) 0.0039(9) -0.0125(9) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Ag2 3.3329(8) . ? Ag1 N1 2.256(5) . ? Ag1 N2 2.338(5) . ? Ag1 N3 2.158(5) . ? Ag2 Ag3 3.3600(9) . ? Ag2 N4 2.339(5) . ? Ag2 N5 2.349(5) . ? Ag2 N6 2.311(5) . ? Ag2 N7 2.277(5) . ? Ag3 N10 2.263(5) . ? Ag3 N8 2.168(5) . ? Ag3 N9 2.314(5) . ? C1 C2 1.376(8) . ? C1 H1 0.95 . ? C1 N1 1.333(7) . ? C10 H10 0.95 . ? C10 N2 1.318(7) . ? C11 C7 1.405(8) . ? C11 N2 1.353(7) . ? C12 C11 1.455(8) . ? C12 N1 1.346(7) . ? C13 C14 1.385(8) . ? C13 H13 0.95 . ? C13 N3 1.310(7) . ? C14 C15 1.334(8) . ? C14 H14 0.95 . ? C15 C16 1.382(8) . ? C15 H15 0.95 . ? C16 H16 0.95 . ? C16 N4 1.308(7) . ? C17 C18 1.381(8) . ? C17 H17 0.95 . ? C17 N5 1.318(7) . ? C18 C19 1.365(8) . ? C18 H18 0.95 . ? C19 C20 1.388(8) . ? C19 H19 0.95 . ? C2 C3 1.373(8) . ? C2 H2 0.95 . ? C20 C21 1.433(8) . ? C20 C28 1.363(8) . ? C21 C22 1.334(8) . ? C21 H21 0.95 . ? C22 C23 1.414(8) . ? C22 H22 0.95 . ? C23 C24 1.407(8) . ? C23 C27 1.433(8) . ? C24 C25 1.355(8) . ? C24 H24 0.95 . ? C25 C26 1.396(8) . ? C25 H25 0.95 . ? C26 H26 0.95 . ? C26 N6 1.327(7) . ? C27 N6 1.341(7) . ? C28 C27 1.441(8) . ? C28 N5 1.360(7) . ? C29 C30 1.371(8) . ? C29 H29 0.95 . ? C29 N7 1.334(7) . ? C3 C4 1.383(8) . ? C3 H3 0.95 . ? C30 C31 1.338(8) . ? C30 H30 0.95 . ? C31 C32 1.385(8) . ? C31 H31 0.95 . ? C32 H32 0.95 . ? C32 N8 1.316(7) . ? C33 C34 1.382(8) . ? C33 H33 0.95 . ? C33 N9 1.319(7) . ? C34 C35 1.354(9) . ? C34 H34 0.95 . ? C35 C36 1.390(9) . ? C35 H35 0.95 . ? C36 C37 1.422(9) . ? C36 C44 1.401(8) . ? C37 C38 1.327(9) . ? C37 H37 0.95 . ? C38 C39 1.419(9) . ? C38 H38 0.95 . ? C39 C40 1.401(8) . ? C39 C43 1.416(8) . ? C4 C12 1.395(8) . ? C4 C5 1.426(8) . ? C40 C41 1.341(9) . ? C40 H40 0.95 . ? C41 C42 1.398(8) . ? C41 H41 0.95 . ? C42 H42 0.95 . ? C42 N10 1.319(7) . ? C43 C44 1.430(8) . ? C43 N10 1.346(7) . ? C44 N9 1.353(7) . ? C45 F1 1.317(7) . ? C45 F2 1.316(7) . ? C45 F3 1.308(7) . ? C45 S1 1.813(7) . ? C46 F4 1.321(7) . ? C46 F5 1.340(7) . ? C46 F6 1.311(7) . ? C46 S2 1.807(7) . ? C47 F7 1.315(7) . ? C47 F8 1.331(6) . ? C47 F9 1.324(6) . ? C47 S3 1.813(6) . ? C48 F10 1.291(7) . ? C48 F11 1.320(7) . ? C48 F12 1.340(7) . ? C48 S4 1.812(7) . ? C49 F13A 1.224(12) . ? C49 F13B 1.325(11) . ? C49 F14A 1.441(12) . ? C49 F14B 1.356(11) . ? C49 F15A 1.392(11) . ? C49 F15B 1.158(10) . ? C49 S5 1.814(8) . ? C5 C6 1.335(8) . ? C5 H5 0.95 . ? C50 F16A 1.477(11) . ? C50 F16B 1.433(10) . ? C50 F17A 1.312(11) . ? C50 F17B 1.198(11) . ? C50 F18A 1.270(12) . ? C50 F18B 1.270(12) . ? C50 S6 1.803(8) . ? C6 H6 0.95 . ? C7 C6 1.411(8) . ? C7 C8 1.386(8) . ? C8 C9 1.369(8) . ? C8 H8 0.95 . ? C9 C10 1.387(8) . ? C9 H9 0.95 . ? N11 S1 1.554(5) . ? N11 S2 1.568(5) . ? N12 S3 1.560(5) . ? N12 S4 1.568(5) . ? N13 N13 1.719(19) 2_565 ? N13 O10A 1.267(13) . ? N13 O9A 1.765(15) 2_565 ? N13 S5 1.547(10) . ? N13 S5 1.728(11) 2_565 ? N14 N14 1.533(18) 2 ? N14 O11A 1.435(14) . ? N14 O12A 1.75(2) 2 ? N14 S6 1.546(9) . ? N14 S6 1.622(10) 2 ? N3 N4 1.335(6) . ? N7 N8 1.341(6) . ? O1 S1 1.403(4) . ? O10A S5 1.273(8) . ? O10B S5 1.398(12) . ? O11A S6 1.333(8) . ? O11B S6 1.502(10) . ? O12A N14 1.75(2) 2 ? O12A S6 1.404(13) . ? O12B S6 1.367(12) . ? O2 S1 1.417(4) . ? O3 S2 1.415(4) . ? O4 S2 1.413(4) . ? O5 S3 1.411(4) . ? O6 S3 1.415(4) . ? O7 S4 1.413(4) . ? O8 S4 1.410(4) . ? O9A N13 1.765(15) 2_565 ? O9A S5 1.320(11) . ? O9B S5 1.604(9) . ? S5 N13 1.728(11) 2_565 ? S6 N14 1.622(10) 2 ? 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 Ag1 Ag2 Ag3 139.09(2) . . ? C1 C2 H2 120.2 . . ? C1 N1 Ag1 125.4(4) . . ? C1 N1 C12 118.1(5) . . ? C10 C9 H9 121.2 . . ? C10 N2 Ag1 128.9(4) . . ? C10 N2 C11 117.3(5) . . ? C11 C7 C6 119.3(6) . . ? C11 N2 Ag1 113.7(4) . . ? C12 C4 C5 118.9(6) . . ? C12 N1 Ag1 116.5(4) . . ? C13 C14 H14 121.3 . . ? C13 N3 Ag1 125.3(4) . . ? C13 N3 N4 118.6(5) . . ? C14 C13 H13 118 . . ? C14 C15 C16 116.7(6) . . ? C14 C15 H15 121.7 . . ? C15 C14 C13 117.4(6) . . ? C15 C14 H14 121.3 . . ? C15 C16 H16 117.8 . . ? C16 C15 H15 121.7 . . ? C16 N4 Ag2 124.6(4) . . ? C16 N4 N3 118.9(5) . . ? C17 C18 H18 120.8 . . ? C17 N5 Ag2 127.1(4) . . ? C17 N5 C28 117.0(6) . . ? C18 C17 H17 118 . . ? C18 C19 C20 118.9(6) . . ? C18 C19 H19 120.6 . . ? C19 C18 C17 118.4(7) . . ? C19 C18 H18 120.8 . . ? C19 C20 C21 121.5(6) . . ? C2 C1 H1 118.7 . . ? C2 C3 C4 119.0(6) . . ? C2 C3 H3 120.5 . . ? C20 C19 H19 120.6 . . ? C20 C21 H21 119.2 . . ? C20 C28 C27 120.7(6) . . ? C21 C22 C23 120.7(6) . . ? C21 C22 H22 119.6 . . ? C22 C21 C20 121.7(6) . . ? C22 C21 H21 119.2 . . ? C22 C23 C27 119.6(6) . . ? C23 C22 H22 119.6 . . ? C23 C24 H24 119.8 . . ? C23 C27 C28 117.8(6) . . ? C24 C23 C22 123.6(6) . . ? C24 C23 C27 116.8(6) . . ? C24 C25 C26 118.7(6) . . ? C24 C25 H25 120.7 . . ? C25 C24 C23 120.4(6) . . ? C25 C24 H24 119.8 . . ? C25 C26 H26 118.3 . . ? C26 C25 H25 120.7 . . ? C26 N6 Ag2 125.5(4) . . ? C26 N6 C27 118.7(6) . . ? C27 N6 Ag2 115.8(4) . . ? C28 C20 C19 119.0(6) . . ? C28 C20 C21 119.4(6) . . ? C28 N5 Ag2 115.6(4) . . ? C29 C30 H30 120.7 . . ? C29 N7 Ag2 124.0(4) . . ? C29 N7 N8 118.2(5) . . ? C3 C2 C1 119.5(6) . . ? C3 C2 H2 120.2 . . ? C3 C4 C12 118.2(6) . . ? C3 C4 C5 122.9(6) . . ? C30 C29 H29 118.5 . . ? C30 C31 C32 117.1(6) . . ? C30 C31 H31 121.4 . . ? C31 C30 C29 118.6(6) . . ? C31 C30 H30 120.7 . . ? C31 C32 H32 118.4 . . ? C32 C31 H31 121.4 . . ? C32 N8 Ag3 124.1(4) . . ? C32 N8 N7 119.8(5) . . ? C33 C34 H34 121 . . ? C33 N9 Ag3 128.8(4) . . ? C33 N9 C44 117.2(6) . . ? C34 C33 H33 117.7 . . ? C34 C35 C36 120.2(7) . . ? C34 C35 H35 119.9 . . ? C35 C34 C33 118.1(7) . . ? C35 C34 H34 121 . . ? C35 C36 C37 124.0(7) . . ? C35 C36 C44 117.8(7) . . ? C36 C35 H35 119.9 . . ? C36 C37 H37 118.7 . . ? C36 C44 C43 119.7(6) . . ? C37 C38 C39 121.2(7) . . ? C37 C38 H38 119.4 . . ? C38 C37 C36 122.5(7) . . ? C38 C37 H37 118.7 . . ? C39 C38 H38 119.4 . . ? C39 C40 H40 119.9 . . ? C39 C43 C44 119.7(6) . . ? C4 C12 C11 118.9(6) . . ? C4 C3 H3 120.5 . . ? C4 C5 H5 118.9 . . ? C40 C39 C38 123.5(7) . . ? C40 C39 C43 118.1(6) . . ? C40 C41 C42 118.2(7) . . ? C40 C41 H41 120.9 . . ? C41 C40 C39 120.2(7) . . ? C41 C40 H40 119.9 . . ? C41 C42 H42 118 . . ? C42 C41 H41 120.9 . . ? C42 N10 Ag3 126.1(4) . . ? C42 N10 C43 118.6(6) . . ? C43 C39 C38 118.5(7) . . ? C43 N10 Ag3 115.3(4) . . ? C44 C36 C37 118.2(7) . . ? C44 N9 Ag3 114.0(4) . . ? C5 C6 C7 121.1(6) . . ? C5 C6 H6 119.5 . . ? C6 C5 C4 122.2(6) . . ? C6 C5 H5 118.9 . . ? C7 C11 C12 119.5(6) . . ? C7 C6 H6 119.5 . . ? C7 C8 H8 119.9 . . ? C8 C7 C11 117.7(6) . . ? C8 C7 C6 123.0(6) . . ? C8 C9 C10 117.7(6) . . ? C8 C9 H9 121.2 . . ? C9 C10 H10 117.7 . . ? C9 C8 C7 120.2(6) . . ? C9 C8 H8 119.9 . . ? F1 C45 S1 111.1(5) . . ? F10 C48 F11 109.2(6) . . ? F10 C48 F12 108.4(6) . . ? F10 C48 S4 113.3(5) . . ? F11 C48 F12 106.7(6) . . ? F11 C48 S4 111.4(5) . . ? F12 C48 S4 107.6(5) . . ? F13A C49 F13B 48.8(7) . . ? F13A C49 F14A 105.6(9) . . ? F13A C49 F14B 55.4(8) . . ? F13A C49 F15A 109.7(10) . . ? F13A C49 S5 114.3(8) . . ? F13B C49 F14A 65.3(6) . . ? F13B C49 F14B 103.9(11) . . ? F13B C49 F15A 139.7(8) . . ? F13B C49 S5 105.5(6) . . ? F14A C49 S5 112.7(6) . . ? F14B C49 F14A 138.3(8) . . ? F14B C49 F15A 63.1(6) . . ? F14B C49 S5 109.0(6) . . ? F15A C49 F14A 98.2(10) . . ? F15A C49 S5 114.9(6) . . ? F15B C49 F13A 137.1(10) . . ? F15B C49 F13B 115.1(10) . . ? F15B C49 F14A 50.9(7) . . ? F15B C49 F14B 114.6(10) . . ? F15B C49 F15A 53.0(7) . . ? F15B C49 S5 108.3(7) . . ? F16A C50 S6 109.9(5) . . ? F16B C50 F16A 147.6(7) . . ? F16B C50 S6 102.1(6) . . ? F17A C50 F16A 98.6(9) . . ? F17A C50 F16B 63.3(7) . . ? F17A C50 S6 112.5(6) . . ? F17B C50 F16A 54.1(8) . . ? F17B C50 F16B 107.5(9) . . ? F17B C50 F17A 45.7(6) . . ? F17B C50 F18A 124.2(9) . . ? F17B C50 F18B 119.2(11) . . ? F17B C50 S6 114.6(7) . . ? F18A C50 F16A 100.9(8) . . ? F18A C50 F16B 65.6(7) . . ? F18A C50 F17A 111.0(9) . . ? F18A C50 S6 120.9(7) . . ? F18B C50 F16A 71.7(7) . . ? F18B C50 F16B 104.0(9) . . ? F18B C50 F17A 139.7(9) . . ? F18B C50 S6 107.5(7) . . ? F2 C45 F1 106.9(6) . . ? F2 C45 S1 111.9(5) . . ? F3 C45 F1 108.1(6) . . ? F3 C45 F2 109.8(6) . . ? F3 C45 S1 109.0(5) . . ? F4 C46 F5 106.6(6) . . ? F4 C46 S2 111.3(5) . . ? F5 C46 S2 110.6(5) . . ? F6 C46 F4 109.3(6) . . ? F6 C46 F5 107.5(5) . . ? F6 C46 S2 111.4(5) . . ? F7 C47 F8 108.1(5) . . ? F7 C47 F9 107.8(5) . . ? F7 C47 S3 112.4(4) . . ? F8 C47 S3 111.1(4) . . ? F9 C47 F8 107.1(5) . . ? F9 C47 S3 110.2(4) . . ? N1 Ag1 Ag2 101.85(12) . . ? N1 Ag1 N2 73.00(18) . . ? N1 C1 C2 122.6(6) . . ? N1 C1 H1 118.7 . . ? N1 C12 C11 118.6(6) . . ? N1 C12 C4 122.5(6) . . ? N10 Ag3 Ag2 106.99(12) . . ? N10 Ag3 N9 73.13(19) . . ? N10 C42 C41 123.9(6) . . ? N10 C42 H42 118 . . ? N10 C43 C39 120.9(6) . . ? N10 C43 C44 119.4(6) . . ? N11 S1 C45 99.5(3) . . ? N11 S2 C46 104.3(3) . . ? N12 S3 C47 103.3(3) . . ? N12 S4 C48 96.3(3) . . ? N13 N13 O9A 92.5(9) 2_565 2_565 ? N13 N13 S5 53.3(6) 2_565 2_565 ? N13 O10A S5 75.0(7) . . ? N13 S5 C49 106.3(5) . . ? N13 S5 C49 97.5(5) 2_565 . ? N13 S5 N13 63.0(6) . 2_565 ? N13 S5 O9B 100.2(6) . . ? N14 N14 O12A 101.3(10) 2 2 ? N14 N14 S6 58.6(6) 2 2 ? N14 N14 S6 63.6(6) 2 . ? N14 S6 C50 103.7(5) . . ? N14 S6 C50 96.9(4) 2 . ? N14 S6 N14 57.8(6) . 2 ? N2 Ag1 Ag2 120.70(12) . . ? N2 C10 C9 124.7(6) . . ? N2 C10 H10 117.7 . . ? N2 C11 C12 118.0(6) . . ? N2 C11 C7 122.4(6) . . ? N3 Ag1 Ag2 66.48(13) . . ? N3 Ag1 N1 155.16(18) . . ? N3 Ag1 N2 131.81(18) . . ? N3 C13 C14 124.0(6) . . ? N3 C13 H13 118 . . ? N3 N4 Ag2 116.3(4) . . ? N4 Ag2 Ag1 60.81(12) . . ? N4 Ag2 Ag3 139.38(12) . . ? N4 Ag2 N5 138.04(17) . . ? N4 C16 C15 124.4(6) . . ? N4 C16 H16 117.8 . . ? N4 N3 Ag1 116.2(4) . . ? N5 Ag2 Ag1 81.24(12) . . ? N5 Ag2 Ag3 81.17(12) . . ? N5 C17 C18 124.0(6) . . ? N5 C17 H17 118 . . ? N5 C28 C20 122.6(6) . . ? N5 C28 C27 116.7(6) . . ? N6 Ag2 Ag1 65.08(12) . . ? N6 Ag2 Ag3 74.38(12) . . ? N6 Ag2 N4 104.29(17) . . ? N6 Ag2 N5 71.62(18) . . ? N6 C26 C25 123.5(6) . . ? N6 C26 H26 118.3 . . ? N6 C27 C23 122.0(6) . . ? N6 C27 C28 120.2(6) . . ? N7 Ag2 Ag1 160.13(13) . . ? N7 Ag2 Ag3 60.74(13) . . ? N7 Ag2 N4 104.05(17) . . ? N7 Ag2 N5 107.55(17) . . ? N7 Ag2 N6 134.26(17) . . ? N7 C29 C30 123.0(6) . . ? N7 C29 H29 118.5 . . ? N7 N8 Ag3 115.4(4) . . ? N8 Ag3 Ag2 64.97(13) . . ? N8 Ag3 N10 151.18(18) . . ? N8 Ag3 N9 135.48(18) . . ? N8 C32 C31 123.2(6) . . ? N8 C32 H32 118.4 . . ? N8 N7 Ag2 117.7(4) . . ? N9 Ag3 Ag2 108.94(12) . . ? N9 C33 C34 124.6(7) . . ? N9 C33 H33 117.7 . . ? N9 C44 C36 122.2(6) . . ? N9 C44 C43 118.1(6) . . ? O1 S1 C45 103.8(3) . . ? O1 S1 N11 114.9(3) . . ? O1 S1 O2 117.3(3) . . ? O10A N13 N13 116.1(11) . 2_565 ? O10A N13 O9A 147.0(9) . 2_565 ? O10A N13 S5 168.4(9) . 2_565 ? O10A N13 S5 52.7(6) . . ? O10A S5 C49 104.4(5) . . ? O10A S5 N13 115.1(6) . 2_565 ? O10A S5 N13 52.3(6) . . ? O10A S5 O10B 132.4(8) . . ? O10A S5 O9A 144.5(7) . . ? O10A S5 O9B 49.1(5) . . ? O10B S5 C49 100.2(6) . . ? O10B S5 N13 101.0(7) . 2_565 ? O10B S5 N13 150.5(7) . . ? O10B S5 O9B 85.7(8) . . ? O11A N14 N14 115.6(10) . 2 ? O11A N14 O12A 140.4(10) . 2 ? O11A N14 S6 169.2(8) . 2 ? O11A N14 S6 53.0(5) . . ? O11A S6 C50 107.2(4) . . ? O11A S6 N14 116.1(6) . 2 ? O11A S6 N14 59.2(6) . . ? O11A S6 O11B 46.8(4) . . ? O11A S6 O12A 138.5(5) . . ? O11A S6 O12B 126.3(9) . . ? O11B S6 C50 104.8(4) . . ? O11B S6 N14 105.5(6) . . ? O11B S6 N14 155.6(5) . 2 ? O12A S6 C50 112.7(6) . . ? O12A S6 N14 119.0(11) . . ? O12A S6 N14 70.3(11) . 2 ? O12A S6 O11B 110.1(9) . . ? O12B S6 C50 96.6(7) . . ? O12B S6 N14 107.5(11) . 2 ? O12B S6 N14 156.0(10) . . ? O12B S6 O11B 81.1(10) . . ? O2 S1 C45 103.2(3) . . ? O2 S1 N11 114.7(3) . . ? O3 S2 C46 102.5(3) . . ? O3 S2 N11 110.0(3) . . ? O4 S2 C46 103.8(3) . . ? O4 S2 N11 114.6(3) . . ? O4 S2 O3 119.4(3) . . ? O5 S3 C47 103.9(3) . . ? O5 S3 N12 115.5(3) . . ? O5 S3 O6 119.2(3) . . ? O6 S3 C47 103.4(3) . . ? O6 S3 N12 109.3(3) . . ? O7 S4 C48 105.5(3) . . ? O7 S4 N12 114.6(3) . . ? O8 S4 C48 104.8(3) . . ? O8 S4 N12 114.2(3) . . ? O8 S4 O7 117.8(3) . . ? O9A S5 C49 109.9(6) . . ? O9A S5 N13 122.6(7) . . ? O9A S5 N13 69.3(6) . 2_565 ? O9A S5 O9B 112.1(7) . . ? O9B S5 C49 103.9(4) . . ? O9B S5 N13 156.0(5) . 2_565 ? S1 N11 S2 122.9(3) . . ? S3 N12 S4 122.7(3) . . ? S5 N13 N13 63.6(6) . 2_565 ? S5 N13 O9A 147.9(8) . 2_565 ? S5 N13 S5 117.0(6) . 2_565 ? S5 O9A N13 66.3(6) . 2_565 ? S6 N14 O12A 151.9(7) . 2 ? S6 N14 O12A 49.0(8) 2 2 ? S6 N14 S6 122.2(6) . 2 ? S6 O11A N14 67.8(6) . . ? S6 O12A N14 60.7(6) . 2 ? 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 Ag1 Ag2 Ag3 N10 -23.28(15) . . . . ? Ag1 Ag2 Ag3 N8 -173.55(14) . . . . ? Ag1 Ag2 Ag3 N9 54.25(14) . . . . ? Ag1 Ag2 N4 C16 -178.9(5) . . . . ? Ag1 Ag2 N4 N3 -3.5(3) . . . . ? Ag1 Ag2 N5 C17 115.6(5) . . . . ? Ag1 Ag2 N5 C28 -70.1(4) . . . . ? Ag1 Ag2 N6 C26 -91.2(5) . . . . ? Ag1 Ag2 N6 C27 92.0(4) . . . . ? Ag1 Ag2 N7 C29 -7.6(8) . . . . ? Ag1 Ag2 N7 N8 168.9(2) . . . . ? Ag1 N3 N4 Ag2 5.3(5) . . . . ? Ag1 N3 N4 C16 -179.0(4) . . . . ? Ag2 Ag1 N1 C1 -62.2(5) . . . . ? Ag2 Ag1 N1 C12 114.9(4) . . . . ? Ag2 Ag1 N2 C10 87.8(5) . . . . ? Ag2 Ag1 N2 C11 -89.7(4) . . . . ? Ag2 Ag1 N3 C13 176.4(5) . . . . ? Ag2 Ag1 N3 N4 -3.6(3) . . . . ? Ag2 Ag3 N10 C42 -78.3(5) . . . . ? Ag2 Ag3 N10 C43 102.4(4) . . . . ? Ag2 Ag3 N8 C32 -179.0(5) . . . . ? Ag2 Ag3 N8 N7 -8.3(3) . . . . ? Ag2 Ag3 N9 C33 80.2(5) . . . . ? Ag2 Ag3 N9 C44 -99.0(4) . . . . ? Ag2 N7 N8 Ag3 12.6(5) . . . . ? Ag2 N7 N8 C32 -176.3(4) . . . . ? Ag3 Ag2 N4 C16 48.4(5) . . . . ? Ag3 Ag2 N4 N3 -136.3(3) . . . . ? Ag3 Ag2 N5 C17 -101.5(5) . . . . ? Ag3 Ag2 N5 C28 72.8(4) . . . . ? Ag3 Ag2 N6 C26 94.4(5) . . . . ? Ag3 Ag2 N6 C27 -82.4(4) . . . . ? Ag3 Ag2 N7 C29 175.1(5) . . . . ? Ag3 Ag2 N7 N8 -8.4(3) . . . . ? C1 C2 C3 C4 1.1(9) . . . . ? C11 C12 N1 Ag1 3.3(7) . . . . ? C11 C12 N1 C1 -179.4(5) . . . . ? C11 C7 C6 C5 -1.3(9) . . . . ? C11 C7 C8 C9 0.5(9) . . . . ? C12 C11 C7 C6 2.8(8) . . . . ? C12 C11 C7 C8 -177.8(5) . . . . ? C12 C11 N2 Ag1 -4.1(7) . . . . ? C12 C11 N2 C10 178.1(5) . . . . ? C12 C4 C5 C6 1.2(9) . . . . ? C13 C14 C15 C16 0.5(9) . . . . ? C13 N3 N4 Ag2 -174.7(4) . . . . ? C13 N3 N4 C16 0.9(8) . . . . ? C14 C13 N3 Ag1 -179.3(4) . . . . ? C14 C13 N3 N4 0.8(9) . . . . ? C14 C15 C16 N4 1.2(9) . . . . ? C15 C16 N4 Ag2 173.3(4) . . . . ? C15 C16 N4 N3 -2.0(9) . . . . ? C17 C18 C19 C20 -1.5(9) . . . . ? C18 C17 N5 Ag2 173.1(4) . . . . ? C18 C17 N5 C28 -1.1(9) . . . . ? C18 C19 C20 C21 178.6(6) . . . . ? C18 C19 C20 C28 0.3(9) . . . . ? C19 C20 C21 C22 179.8(6) . . . . ? C19 C20 C28 C27 -178.0(5) . . . . ? C19 C20 C28 N5 0.6(9) . . . . ? C2 C1 N1 Ag1 176.5(4) . . . . ? C2 C1 N1 C12 -0.5(9) . . . . ? C2 C3 C4 C12 -0.6(9) . . . . ? C2 C3 C4 C5 179.0(6) . . . . ? C20 C21 C22 C23 0.0(9) . . . . ? C20 C28 C27 C23 -3.5(8) . . . . ? C20 C28 C27 N6 178.1(5) . . . . ? C20 C28 N5 Ag2 -175.1(4) . . . . ? C20 C28 N5 C17 -0.2(9) . . . . ? C21 C20 C28 C27 3.7(9) . . . . ? C21 C20 C28 N5 -177.7(5) . . . . ? C21 C22 C23 C24 -178.3(6) . . . . ? C21 C22 C23 C27 0.1(9) . . . . ? C22 C23 C24 C25 179.1(6) . . . . ? C22 C23 C27 C28 1.6(8) . . . . ? C22 C23 C27 N6 179.9(5) . . . . ? C23 C24 C25 C26 0.0(9) . . . . ? C23 C27 N6 Ag2 178.9(4) . . . . ? C23 C27 N6 C26 1.8(9) . . . . ? C24 C23 C27 C28 -179.9(5) . . . . ? C24 C23 C27 N6 -1.6(9) . . . . ? C24 C25 C26 N6 0.2(9) . . . . ? C25 C26 N6 Ag2 -177.9(4) . . . . ? C25 C26 N6 C27 -1.2(9) . . . . ? C27 C23 C24 C25 0.6(9) . . . . ? C27 C28 N5 Ag2 3.5(6) . . . . ? C27 C28 N5 C17 178.4(5) . . . . ? C28 C20 C21 C22 -1.9(9) . . . . ? C28 C27 N6 Ag2 -2.8(7) . . . . ? C28 C27 N6 C26 -179.9(5) . . . . ? C29 C30 C31 C32 -0.9(9) . . . . ? C29 N7 N8 Ag3 -170.7(4) . . . . ? C29 N7 N8 C32 0.4(8) . . . . ? C3 C4 C12 C11 180.0(5) . . . . ? C3 C4 C12 N1 -0.4(9) . . . . ? C3 C4 C5 C6 -178.4(6) . . . . ? C30 C29 N7 Ag2 176.5(5) . . . . ? C30 C29 N7 N8 0.0(9) . . . . ? C30 C31 C32 N8 1.4(9) . . . . ? C31 C32 N8 Ag3 169.2(4) . . . . ? C31 C32 N8 N7 -1.2(9) . . . . ? C33 C34 C35 C36 -0.4(10) . . . . ? C34 C33 N9 Ag3 -178.4(5) . . . . ? C34 C33 N9 C44 0.8(9) . . . . ? C34 C35 C36 C37 -179.9(6) . . . . ? C34 C35 C36 C44 -0.5(10) . . . . ? C35 C36 C37 C38 176.8(7) . . . . ? C35 C36 C44 C43 -176.7(6) . . . . ? C35 C36 C44 N9 1.7(9) . . . . ? C36 C37 C38 C39 0.4(11) . . . . ? C36 C44 N9 Ag3 177.5(4) . . . . ? C36 C44 N9 C33 -1.8(9) . . . . ? C37 C36 C44 C43 2.8(9) . . . . ? C37 C36 C44 N9 -178.9(5) . . . . ? C37 C38 C39 C40 -177.5(6) . . . . ? C37 C38 C39 C43 1.5(10) . . . . ? C38 C39 C40 C41 179.5(6) . . . . ? C38 C39 C43 C44 -1.2(9) . . . . ? C38 C39 C43 N10 177.7(5) . . . . ? C39 C40 C41 C42 1.8(10) . . . . ? C39 C43 C44 C36 -1.0(9) . . . . ? C39 C43 C44 N9 -179.4(5) . . . . ? C39 C43 N10 Ag3 -177.2(4) . . . . ? C39 C43 N10 C42 3.4(8) . . . . ? C4 C12 C11 C7 -2.3(8) . . . . ? C4 C12 C11 N2 -179.7(5) . . . . ? C4 C12 N1 Ag1 -176.3(4) . . . . ? C4 C12 N1 C1 1.0(9) . . . . ? C4 C5 C6 C7 -0.7(9) . . . . ? C40 C39 C43 C44 177.9(5) . . . . ? C40 C39 C43 N10 -3.2(9) . . . . ? C40 C41 C42 N10 -1.6(10) . . . . ? C41 C42 N10 Ag3 179.7(4) . . . . ? C41 C42 N10 C43 -1.0(9) . . . . ? C43 C39 C40 C41 0.5(9) . . . . ? C43 C44 N9 Ag3 -4.1(7) . . . . ? C43 C44 N9 C33 176.6(5) . . . . ? C44 C36 C37 C38 -2.6(10) . . . . ? C44 C43 N10 Ag3 1.7(7) . . . . ? C44 C43 N10 C42 -177.7(5) . . . . ? C5 C4 C12 C11 0.3(9) . . . . ? C5 C4 C12 N1 179.9(5) . . . . ? C6 C7 C8 C9 179.9(6) . . . . ? C7 C11 N2 Ag1 178.6(4) . . . . ? C7 C11 N2 C10 0.8(9) . . . . ? C7 C8 C9 C10 -0.7(9) . . . . ? C8 C7 C6 C5 179.3(6) . . . . ? C8 C9 C10 N2 1.0(10) . . . . ? C9 C10 N2 Ag1 -178.4(4) . . . . ? C9 C10 N2 C11 -1.1(9) . . . . ? F1 C45 S1 N11 63.6(5) . . . . ? F1 C45 S1 O1 -55.2(5) . . . . ? F1 C45 S1 O2 -178.1(4) . . . . ? F10 C48 S4 N12 55.8(5) . . . . ? F10 C48 S4 O7 173.5(5) . . . . ? F10 C48 S4 O8 -61.4(5) . . . . ? F11 C48 S4 N12 -67.8(5) . . . . ? F11 C48 S4 O7 49.9(5) . . . . ? F11 C48 S4 O8 175.0(5) . . . . ? F12 C48 S4 N12 175.6(5) . . . . ? F12 C48 S4 O7 -66.6(5) . . . . ? F12 C48 S4 O8 58.5(5) . . . . ? F13A C49 S5 N13 117.7(10) . . . . ? F13A C49 S5 N13 -178.3(10) . . . 2_565 ? F13A C49 S5 O10A 63.3(11) . . . . ? F13A C49 S5 O10B -75.6(11) . . . . ? F13A C49 S5 O9A -107.7(11) . . . . ? F13A C49 S5 O9B 12.5(10) . . . . ? F13B C49 S5 N13 -127.0(9) . . . 2_565 ? F13B C49 S5 N13 169.0(9) . . . . ? F13B C49 S5 O10A 114.6(9) . . . . ? F13B C49 S5 O10B -24.3(11) . . . . ? F13B C49 S5 O9A -56.3(11) . . . . ? F13B C49 S5 O9B 63.8(9) . . . . ? F14A C49 S5 N13 -121.7(9) . . . . ? F14A C49 S5 N13 -57.7(9) . . . 2_565 ? F14A C49 S5 O10A -176.1(9) . . . . ? F14A C49 S5 O10B 45.0(11) . . . . ? F14A C49 S5 O9A 12.9(11) . . . . ? F14A C49 S5 O9B 133.1(9) . . . . ? F14B C49 S5 N13 122.0(8) . . . 2_565 ? F14B C49 S5 N13 57.9(9) . . . . ? F14B C49 S5 O10A 3.5(10) . . . . ? F14B C49 S5 O10B -135.3(10) . . . . ? F14B C49 S5 O9A -167.4(9) . . . . ? F14B C49 S5 O9B -47.2(9) . . . . ? F15A C49 S5 N13 -10.4(10) . . . . ? F15A C49 S5 N13 53.6(9) . . . 2_565 ? F15A C49 S5 O10A -64.8(10) . . . . ? F15A C49 S5 O10B 156.3(10) . . . . ? F15A C49 S5 O9A 124.2(10) . . . . ? F15A C49 S5 O9B -115.6(9) . . . . ? F15B C49 S5 N13 -3.3(9) . . . 2_565 ? F15B C49 S5 N13 -67.3(10) . . . . ? F15B C49 S5 O10A -121.7(10) . . . . ? F15B C49 S5 O10B 99.4(10) . . . . ? F15B C49 S5 O9A 67.3(10) . . . . ? F15B C49 S5 O9B -172.5(9) . . . . ? F16A C50 S6 N14 66.1(7) . . . 2 ? F16A C50 S6 N14 7.6(8) . . . . ? F16A C50 S6 O11A -54.0(9) . . . . ? F16A C50 S6 O11B -102.8(8) . . . . ? F16A C50 S6 O12A 137.6(12) . . . . ? F16A C50 S6 O12B 174.7(11) . . . . ? F16B C50 S6 N14 -119.3(6) . . . 2 ? F16B C50 S6 N14 -177.8(6) . . . . ? F16B C50 S6 O11A 120.6(8) . . . . ? F16B C50 S6 O11B 71.8(8) . . . . ? F16B C50 S6 O12A -47.8(13) . . . . ? F16B C50 S6 O12B -10.7(11) . . . . ? F17A C50 S6 N14 116.4(9) . . . . ? F17A C50 S6 N14 174.9(9) . . . 2 ? F17A C50 S6 O11A 54.8(10) . . . . ? F17A C50 S6 O11B 6.0(10) . . . . ? F17A C50 S6 O12A -113.7(14) . . . . ? F17A C50 S6 O12B -76.6(13) . . . . ? F17B C50 S6 N14 124.8(10) . . . 2 ? F17B C50 S6 N14 66.3(10) . . . . ? F17B C50 S6 O11A 4.7(11) . . . . ? F17B C50 S6 O11B -44.1(11) . . . . ? F17B C50 S6 O12A -163.8(14) . . . . ? F17B C50 S6 O12B -126.6(13) . . . . ? F18A C50 S6 N14 -109.1(10) . . . . ? F18A C50 S6 N14 -50.6(10) . . . 2 ? F18A C50 S6 O11A -170.7(10) . . . . ? F18A C50 S6 O11B 140.5(10) . . . . ? F18A C50 S6 O12A 20.8(15) . . . . ? F18A C50 S6 O12B 57.9(14) . . . . ? F18B C50 S6 N14 -10.2(9) . . . 2 ? F18B C50 S6 N14 -68.7(9) . . . . ? F18B C50 S6 O11A -130.3(9) . . . . ? F18B C50 S6 O11B -179.1(9) . . . . ? F18B C50 S6 O12A 61.2(14) . . . . ? F18B C50 S6 O12B 98.4(13) . . . . ? F2 C45 S1 N11 -55.8(6) . . . . ? F2 C45 S1 O1 -174.6(5) . . . . ? F2 C45 S1 O2 62.5(6) . . . . ? F3 C45 S1 N11 -177.5(5) . . . . ? F3 C45 S1 O1 63.7(5) . . . . ? F3 C45 S1 O2 -59.1(5) . . . . ? F4 C46 S2 N11 -50.1(5) . . . . ? F4 C46 S2 O3 64.6(5) . . . . ? F4 C46 S2 O4 -170.5(5) . . . . ? F5 C46 S2 N11 68.2(5) . . . . ? F5 C46 S2 O3 -177.1(4) . . . . ? F5 C46 S2 O4 -52.2(5) . . . . ? F6 C46 S2 N11 -172.4(5) . . . . ? F6 C46 S2 O3 -57.6(5) . . . . ? F6 C46 S2 O4 67.3(5) . . . . ? F7 C47 S3 N12 54.8(5) . . . . ? F7 C47 S3 O5 175.8(4) . . . . ? F7 C47 S3 O6 -59.0(5) . . . . ? F8 C47 S3 N12 -66.4(5) . . . . ? F8 C47 S3 O5 54.6(5) . . . . ? F8 C47 S3 O6 179.8(4) . . . . ? F9 C47 S3 N12 175.1(4) . . . . ? F9 C47 S3 O5 -63.9(5) . . . . ? F9 C47 S3 O6 61.2(5) . . . . ? N1 Ag1 Ag2 Ag3 -67.86(13) . . . . ? N1 Ag1 Ag2 N4 159.05(18) . . . . ? N1 Ag1 Ag2 N5 -2.38(18) . . . . ? N1 Ag1 Ag2 N6 -76.11(19) . . . . ? N1 Ag1 Ag2 N7 115.7(4) . . . . ? N1 Ag1 N2 C10 -178.3(5) . . . . ? N1 Ag1 N2 C11 4.2(4) . . . . ? N1 Ag1 N3 C13 110.4(6) . . . . ? N1 Ag1 N3 N4 -69.6(6) . . . . ? N1 C1 C2 C3 -0.5(9) . . . . ? N1 C12 C11 C7 178.1(5) . . . . ? N1 C12 C11 N2 0.7(8) . . . . ? N10 Ag3 N8 C32 101.3(5) . . . . ? N10 Ag3 N8 N7 -87.9(5) . . . . ? N10 Ag3 N9 C33 -177.2(6) . . . . ? N10 Ag3 N9 C44 3.6(4) . . . . ? N10 C43 C44 C36 -179.9(5) . . . . ? N10 C43 C44 N9 1.7(8) . . . . ? N13 N13 O10A S5 6.1(10) 2_565 . . . ? N13 N13 S5 C49 90.3(7) 2_565 . . . ? N13 N13 S5 O10A -173.8(10) 2_565 . . . ? N13 N13 S5 O10B -62.5(16) 2_565 . . . ? N13 N13 S5 O9A -37.2(10) 2_565 . . . ? N13 N13 S5 O9B -161.8(6) 2_565 . . . ? N13 O10A S5 C49 99.6(6) . . . . ? N13 O10A S5 N13 -6.1(10) . . . 2_565 ? N13 O10A S5 O10B -141.6(10) . . . . ? N13 O10A S5 O9A -95.1(14) . . . . ? N13 O10A S5 O9B -164.3(9) . . . . ? N13 O9A S5 C49 -90.7(6) 2_565 . . . ? N13 O9A S5 N13 35.2(9) 2_565 . . . ? N13 O9A S5 O10A 104.5(13) 2_565 . . . ? N13 O9A S5 O10B -168.0(19) 2_565 . . . ? N13 O9A S5 O9B 154.2(5) 2_565 . . . ? N14 N14 O11A S6 11.7(9) 2 . . . ? N14 N14 S6 C50 89.7(7) 2 . . . ? N14 N14 S6 O11A -168.2(10) 2 . . . ? N14 N14 S6 O11B -160.5(7) 2 . . . ? N14 N14 S6 O12A -36.4(10) 2 . . . ? N14 N14 S6 O12B -57(2) 2 . . . ? N14 O11A S6 C50 95.9(6) . . . . ? N14 O11A S6 N14 -11.1(9) . . . 2 ? N14 O11A S6 O11B -169.8(9) . . . . ? N14 O11A S6 O12A -100.3(18) . . . . ? N14 O11A S6 O12B -151.9(12) . . . . ? N14 O12A S6 C50 -89.4(7) 2 . . . ? N14 O12A S6 N14 32.2(8) 2 . . . ? N14 O12A S6 O11A 107.4(14) 2 . . . ? N14 O12A S6 O11B 154.1(6) 2 . . . ? N14 O12A S6 O12B -161.1(11) 2 . . . ? N2 Ag1 Ag2 Ag3 9.27(15) . . . . ? N2 Ag1 Ag2 N4 -123.8(2) . . . . ? N2 Ag1 Ag2 N5 74.8(2) . . . . ? N2 Ag1 Ag2 N6 1.0(2) . . . . ? N2 Ag1 Ag2 N7 -167.1(4) . . . . ? N2 Ag1 N1 C1 179.0(5) . . . . ? N2 Ag1 N1 C12 -3.9(4) . . . . ? N2 Ag1 N3 C13 -72.6(5) . . . . ? N2 Ag1 N3 N4 107.3(4) . . . . ? N2 C11 C7 C6 -180.0(5) . . . . ? N2 C11 C7 C8 -0.6(9) . . . . ? N3 Ag1 Ag2 Ag3 135.22(14) . . . . ? N3 Ag1 Ag2 N4 2.14(19) . . . . ? N3 Ag1 Ag2 N5 -159.30(18) . . . . ? N3 Ag1 Ag2 N6 127.0(2) . . . . ? N3 Ag1 Ag2 N7 -41.2(4) . . . . ? N3 Ag1 N1 C1 -3.4(7) . . . . ? N3 Ag1 N1 C12 173.7(4) . . . . ? N3 Ag1 N2 C10 3.0(6) . . . . ? N3 Ag1 N2 C11 -174.4(4) . . . . ? N3 C13 C14 C15 -1.5(10) . . . . ? N4 Ag2 Ag3 N10 78.4(2) . . . . ? N4 Ag2 Ag3 N8 -71.9(2) . . . . ? N4 Ag2 Ag3 N9 155.9(2) . . . . ? N4 Ag2 N5 C17 91.0(5) . . . . ? N4 Ag2 N5 C28 -94.7(4) . . . . ? N4 Ag2 N6 C26 -43.5(5) . . . . ? N4 Ag2 N6 C27 139.7(4) . . . . ? N4 Ag2 N7 C29 -45.7(5) . . . . ? N4 Ag2 N7 N8 130.8(4) . . . . ? N5 Ag2 Ag3 N10 -88.79(19) . . . . ? N5 Ag2 Ag3 N8 120.94(19) . . . . ? N5 Ag2 Ag3 N9 -11.26(19) . . . . ? N5 Ag2 N4 C16 -150.8(4) . . . . ? N5 Ag2 N4 N3 24.5(5) . . . . ? N5 Ag2 N6 C26 -179.9(5) . . . . ? N5 Ag2 N6 C27 3.3(4) . . . . ? N5 Ag2 N7 C29 106.3(5) . . . . ? N5 Ag2 N7 N8 -77.2(4) . . . . ? N5 C17 C18 C19 2.0(10) . . . . ? N5 C28 C27 C23 177.8(5) . . . . ? N5 C28 C27 N6 -0.5(8) . . . . ? N6 Ag2 Ag3 N10 -15.5(2) . . . . ? N6 Ag2 Ag3 N8 -165.79(19) . . . . ? N6 Ag2 Ag3 N9 62.0(2) . . . . ? N6 Ag2 N4 C16 130.9(5) . . . . ? N6 Ag2 N4 N3 -53.7(4) . . . . ? N6 Ag2 N5 C17 -177.9(5) . . . . ? N6 Ag2 N5 C28 -3.6(4) . . . . ? N6 Ag2 N7 C29 -172.5(4) . . . . ? N6 Ag2 N7 N8 4.0(5) . . . . ? N7 Ag2 Ag3 N10 155.3(2) . . . . ? N7 Ag2 Ag3 N8 5.0(2) . . . . ? N7 Ag2 Ag3 N9 -127.15(19) . . . . ? N7 Ag2 N4 C16 -12.8(5) . . . . ? N7 Ag2 N4 N3 162.6(4) . . . . ? N7 Ag2 N5 C17 -46.1(5) . . . . ? N7 Ag2 N5 C28 128.2(4) . . . . ? N7 Ag2 N6 C26 83.3(5) . . . . ? N7 Ag2 N6 C27 -93.6(4) . . . . ? N7 C29 C30 C31 0.2(10) . . . . ? N8 Ag3 N10 C42 -9.5(7) . . . . ? N8 Ag3 N10 C43 171.1(4) . . . . ? N8 Ag3 N9 C33 7.0(6) . . . . ? N8 Ag3 N9 C44 -172.2(4) . . . . ? N9 Ag3 N10 C42 176.5(5) . . . . ? N9 Ag3 N10 C43 -2.8(4) . . . . ? N9 Ag3 N8 C32 -86.9(5) . . . . ? N9 Ag3 N8 N7 83.8(4) . . . . ? N9 C33 C34 C35 0.3(10) . . . . ? O10A N13 S5 C49 -95.9(7) . . . . ? O10A N13 S5 N13 173.8(10) . . . 2_565 ? O10A N13 S5 O10B 111.3(15) . . . . ? O10A N13 S5 O9A 136.7(9) . . . . ? O10A N13 S5 O9B 12.0(7) . . . . ? O11A N14 S6 C50 -102.1(5) . . . . ? O11A N14 S6 N14 168.2(10) . . . 2 ? O11A N14 S6 O11B 7.7(7) . . . . ? O11A N14 S6 O12A 131.9(7) . . . . ? O11A N14 S6 O12B 111.0(19) . . . . ? O12A N14 O11A S6 -145.3(13) 2 . . . ? O12A N14 S6 C50 27(2) 2 . . . ? O12A N14 S6 N14 -62.2(19) 2 . . 2 ? O12A N14 S6 O11A 130(2) 2 . . . ? O12A N14 S6 O11B 137(2) 2 . . . ? O12A N14 S6 O12A -98.6(19) 2 . . . ? O12A N14 S6 O12B -119.5(17) 2 . . . ? O9A N13 O10A S5 -141.5(17) 2_565 . . . ? O9A N13 S5 C49 44.5(15) 2_565 . . . ? O9A N13 S5 N13 -45.8(11) 2_565 . . 2_565 ? O9A N13 S5 O10A 140.4(17) 2_565 . . . ? O9A N13 S5 O10B -108.3(17) 2_565 . . . ? O9A N13 S5 O9A -83.0(16) 2_565 . . . ? O9A N13 S5 O9B 152.4(14) 2_565 . . . ? S1 N11 S2 C46 -98.7(4) . . . . ? S1 N11 S2 O3 152.1(4) . . . . ? S1 N11 S2 O4 14.1(5) . . . . ? S2 N11 S1 C45 -178.7(4) . . . . ? S2 N11 S1 O1 -68.6(5) . . . . ? S2 N11 S1 O2 72.0(5) . . . . ? S3 N12 S4 C48 171.8(4) . . . . ? S3 N12 S4 O7 61.6(4) . . . . ? S3 N12 S4 O8 -78.8(4) . . . . ? S4 N12 S3 C47 95.4(4) . . . . ? S4 N12 S3 O5 -17.4(5) . . . . ? S4 N12 S3 O6 -155.1(3) . . . . ? S5 N13 O10A S5 28(4) 2_565 . . . ? S5 N13 S5 C49 90.3(7) 2_565 . . . ? S5 N13 S5 N13 0.000(2) 2_565 . . 2_565 ? S5 N13 S5 O10A -173.8(10) 2_565 . . . ? S5 N13 S5 O10B -62.5(16) 2_565 . . . ? S5 N13 S5 O9A -37.2(10) 2_565 . . . ? S5 N13 S5 O9B -161.8(6) 2_565 . . . ? S6 N14 O11A S6 67(4) 2 . . . ? S6 N14 S6 C50 89.7(7) 2 . . . ? S6 N14 S6 N14 0 2 . . 2 ? S6 N14 S6 O11A -168.2(10) 2 . . . ? S6 N14 S6 O11B -160.5(7) 2 . . . ? S6 N14 S6 O12A -36.4(10) 2 . . . ? S6 N14 S6 O12B -57(2) 2 . . . ? data_platon_acc _database_code_depnum_ccdc_archive 'CCDC 921376' #TrackingRef 'CCDC_deposit_complex_2.cif' _audit_creation_date 2013-01-23T11:08:16-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ; _chemical_formula_moiety 'C34 H26 Ag2 N8, 2(C2 F6 N O4 S2), C H2 Cl2' _chemical_formula_sum 'C39 H28 Ag2 Cl2 F12 N10 O8 S4' _chemical_formula_weight 1407.63 _chemical_compound_source 'see text' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 13.259(2) _cell_length_b 23.277(4) _cell_length_c 16.617(3) _cell_angle_alpha 90 _cell_angle_beta 110.187(3) _cell_angle_gamma 90 _cell_volume 4813.5(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5664 _cell_measurement_theta_min 4.37 _cell_measurement_theta_max 46.33 _cell_special_details ; ; #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description block _exptl_crystal_colour yellow _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.38 _exptl_crystal_size_min 0.37 _exptl_crystal_density_diffrn 1.942 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2784 _exptl_special_details ; ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.209 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_absorpt_correction_T_min 0.6245 _exptl_absorpt_correction_T_max 0.6633 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_reflns_av_R_equivalents 0.0713 _diffrn_reflns_av_unetI/netI 0.0818 _diffrn_reflns_number 35906 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 25.5 _diffrn_reflns_theta_full 25.5 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _reflns_number_total 8938 _reflns_number_gt 6324 _reflns_threshold_expression I>2sigma(I) _diffrn_reflns_reduction_process ; ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.0394P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 8938 _refine_ls_number_parameters 694 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0747 _refine_ls_R_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.0982 _refine_ls_wR_factor_gt 0.0922 _refine_ls_goodness_of_fit_ref 0.957 _refine_ls_restrained_S_all 0.957 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0 _refine_diff_density_max 0.954 _refine_diff_density_min -0.757 _refine_diff_density_rms 0.119 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 ' 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' Cl Cl 0.1484 0.1585 ' 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' N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 ' 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' 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 0.09968(3) 0.471862(16) 0.88867(2) 0.02454(11) Uani 1 1 d . . . Ag2 Ag 0.33677(3) 0.439065(17) 1.01489(3) 0.02790(12) Uani 1 1 d . . . C1 C 0.1354(4) 0.4408(2) 1.1007(3) 0.0277(13) Uani 1 1 d . . . C10 C 0.1112(4) 0.6093(2) 0.8754(3) 0.0205(12) Uani 1 1 d . . . C11 C 0.0767(4) 0.5893(2) 0.7848(3) 0.0227(12) Uani 1 1 d . . . C12 C 0.0595(4) 0.6270(2) 0.7174(3) 0.0281(13) Uani 1 1 d . . . C13 C 0.0271(4) 0.6065(2) 0.6344(3) 0.0340(14) Uani 1 1 d . . . C14 C 0.0144(4) 0.5491(2) 0.6207(3) 0.0290(13) Uani 1 1 d . . . C15 C 0.0321(4) 0.5137(2) 0.6907(3) 0.0279(13) Uani 1 1 d . . . C16 C 0.0549(4) 0.3365(2) 0.8885(3) 0.0242(12) Uani 1 1 d . . . C17 C 0.0757(4) 0.2800(2) 0.9118(3) 0.0305(13) Uani 1 1 d . . . C18 C 0.1771(5) 0.2656(2) 0.9622(3) 0.0318(14) Uani 1 1 d . . . C19 C 0.2508(4) 0.3099(2) 0.9882(3) 0.0279(13) Uani 1 1 d . . . C2 C 0.1573(4) 0.4483(2) 1.1869(3) 0.0294(13) Uani 1 1 d . . . C20 C 0.4172(4) 0.4255(3) 1.2244(3) 0.0347(14) Uani 1 1 d . . . C21 C 0.4421(4) 0.4414(3) 1.3085(4) 0.0401(16) Uani 1 1 d . . . C22 C 0.4607(4) 0.4983(3) 1.3284(4) 0.0444(17) Uani 1 1 d . . . C23 C 0.4561(4) 0.5371(3) 1.2648(3) 0.0341(14) Uani 1 1 d . . . C24 C 0.4314(4) 0.5180(2) 1.1816(3) 0.0261(13) Uani 1 1 d . . . C25 C 0.4321(4) 0.5575(2) 1.1116(3) 0.0219(12) Uani 1 1 d . . . C26 C 0.4716(4) 0.6127(2) 1.1255(3) 0.0281(13) Uani 1 1 d . . . C27 C 0.4737(4) 0.6448(2) 1.0568(3) 0.0296(13) Uani 1 1 d . . . C28 C 0.4372(4) 0.6218(2) 0.9761(3) 0.0264(12) Uani 1 1 d . . . C29 C 0.3949(4) 0.5667(2) 0.9651(3) 0.0218(12) Uani 1 1 d . . . C3 C 0.1770(4) 0.5030(2) 1.2200(3) 0.0308(13) Uani 1 1 d . . . C30 C 0.3520(4) 0.5381(2) 0.8801(3) 0.0219(12) Uani 1 1 d . . . C31 C 0.3362(4) 0.5676(2) 0.8042(3) 0.0269(13) Uani 1 1 d . . . C32 C 0.3006(4) 0.5389(2) 0.7278(3) 0.0274(13) Uani 1 1 d . . . C33 C 0.2795(4) 0.4814(2) 0.7284(3) 0.0271(13) Uani 1 1 d . . . C34 C 0.2954(4) 0.4547(2) 0.8050(3) 0.0257(13) Uani 1 1 d . . . C35 C 0.4149(5) 0.6717(3) 0.4586(4) 0.0382(15) Uani 1 1 d . . . C36 C 0.3563(4) 0.7804(2) 0.1848(3) 0.0336(14) Uani 1 1 d . . . C37 C 0.2792(5) 0.2528(3) 0.7431(4) 0.0371(15) Uani 1 1 d . . . C38 C -0.0811(4) 0.3436(2) 0.6013(3) 0.0319(14) Uani 1 1 d . . . C39 C 0.2666(5) 0.0747(2) 1.0009(3) 0.0363(15) Uani 1 1 d . . . C4 C 0.1743(4) 0.5477(2) 1.1654(3) 0.0280(13) Uani 1 1 d . . . C5 C 0.1529(4) 0.5371(2) 1.0790(3) 0.0233(12) Uani 1 1 d . . . C6 C 0.1487(4) 0.5839(2) 1.0167(3) 0.0211(12) Uani 1 1 d . . . C7 C 0.1737(4) 0.6403(2) 1.0426(3) 0.0286(13) Uani 1 1 d . . . C8 C 0.1640(4) 0.6813(2) 0.9822(3) 0.0300(13) Uani 1 1 d . . . C9 C 0.1320(4) 0.6663(2) 0.8969(3) 0.0253(12) Uani 1 1 d . . . Cl1 Cl 0.25675(12) 0.11620(6) 0.91065(9) 0.0424(4) Uani 1 1 d . . . Cl2 Cl 0.27887(13) 0.00140(7) 0.98313(10) 0.0516(4) Uani 1 1 d . . . F1 F 0.3329(2) 0.70299(16) 0.45983(19) 0.0480(9) Uani 1 1 d . . . F10 F -0.1212(2) 0.32875(14) 0.51935(19) 0.0484(9) Uani 1 1 d . . . F11 F -0.1095(2) 0.30380(13) 0.64572(19) 0.0371(8) Uani 1 1 d . . . F12 F -0.1259(2) 0.39256(14) 0.6104(2) 0.0503(10) Uani 1 1 d . . . F2 F 0.4874(3) 0.67334(17) 0.5370(2) 0.0581(10) Uani 1 1 d . . . F3 F 0.3812(3) 0.61811(16) 0.4418(2) 0.0658(11) Uani 1 1 d . . . F4 F 0.2945(3) 0.82277(14) 0.14246(19) 0.0459(9) Uani 1 1 d . . . F5 F 0.4517(2) 0.80196(13) 0.22816(19) 0.0414(8) Uani 1 1 d . . . F6 F 0.3674(3) 0.74327(14) 0.12856(19) 0.0431(9) Uani 1 1 d . . . F7 F 0.2946(3) 0.30034(15) 0.7883(2) 0.0597(11) Uani 1 1 d . . . F8 F 0.3171(3) 0.20996(14) 0.7969(2) 0.0520(10) Uani 1 1 d . . . F9 F 0.3342(3) 0.25559(17) 0.6911(2) 0.0674(12) Uani 1 1 d . . . H1 H 0.1211 0.4031 1.078 0.033 Uiso 1 1 calc R . . H12 H 0.0699 0.6671 0.7281 0.034 Uiso 1 1 calc R . . H13 H 0.0139 0.6323 0.5875 0.041 Uiso 1 1 calc R . . H14 H -0.006 0.5337 0.5644 0.035 Uiso 1 1 calc R . . H15 H 0.0212 0.4736 0.681 0.033 Uiso 1 1 calc R . . H16 H -0.0151 0.3466 0.8514 0.029 Uiso 1 1 calc R . . H17 H 0.0208 0.2518 0.8931 0.037 Uiso 1 1 calc R . . H18 H 0.1965 0.2269 0.9789 0.038 Uiso 1 1 calc R . . H19 H 0.322 0.3009 1.024 0.033 Uiso 1 1 calc R . . H2 H 0.159 0.4164 1.223 0.035 Uiso 1 1 calc R . . H20 H 0.4029 0.3861 1.21 0.042 Uiso 1 1 calc R . . H21 H 0.4463 0.4137 1.3516 0.048 Uiso 1 1 calc R . . H22 H 0.4766 0.511 1.3858 0.053 Uiso 1 1 calc R . . H23 H 0.4699 0.5766 1.278 0.041 Uiso 1 1 calc R . . H26 H 0.497 0.6283 1.1818 0.034 Uiso 1 1 calc R . . H27 H 0.5005 0.683 1.0654 0.036 Uiso 1 1 calc R . . H28 H 0.4408 0.6432 0.9285 0.032 Uiso 1 1 calc R . . H3 H 0.1921 0.5097 1.2794 0.037 Uiso 1 1 calc R . . H31 H 0.3502 0.6076 0.8053 0.032 Uiso 1 1 calc R . . H32 H 0.2906 0.5585 0.6755 0.033 Uiso 1 1 calc R . . H33 H 0.2542 0.4603 0.6763 0.033 Uiso 1 1 calc R . . H34 H 0.2805 0.4148 0.8048 0.031 Uiso 1 1 calc R . . H39A H 0.3299 0.0874 1.0497 0.044 Uiso 1 1 calc R . . H39B H 0.2019 0.081 1.0165 0.044 Uiso 1 1 calc R . . H4 H 0.1872 0.5858 1.1869 0.034 Uiso 1 1 calc R . . H7 H 0.1972 0.6501 1.1017 0.034 Uiso 1 1 calc R . . H8 H 0.1794 0.7203 0.9988 0.036 Uiso 1 1 calc R . . H9 H 0.1245 0.6946 0.854 0.03 Uiso 1 1 calc R . . N1 N 0.1330(3) 0.48371(17) 1.0470(3) 0.0252(10) Uani 1 1 d . . . N10 N 0.1060(3) 0.29257(18) 0.6177(2) 0.0280(11) Uani 1 1 d . . . N2 N 0.1191(3) 0.56875(17) 0.9338(2) 0.0210(10) Uani 1 1 d . . . N3 N 0.0634(3) 0.53258(17) 0.7712(2) 0.0223(10) Uani 1 1 d . . . N4 N 0.1274(3) 0.37741(17) 0.9153(2) 0.0220(10) Uani 1 1 d . . . N5 N 0.2277(3) 0.36400(18) 0.9659(2) 0.0247(10) Uani 1 1 d . . . N6 N 0.4121(3) 0.46259(18) 1.1616(3) 0.0255(10) Uani 1 1 d . . . N7 N 0.3930(3) 0.53581(17) 1.0318(3) 0.0213(10) Uani 1 1 d . . . N8 N 0.3309(3) 0.48202(16) 0.8802(3) 0.0224(10) Uani 1 1 d . . . N9 N 0.3752(3) 0.69506(17) 0.2946(3) 0.0264(10) Uani 1 1 d . . . O1 O 0.5100(3) 0.75367(15) 0.4122(2) 0.0309(9) Uani 1 1 d . . . O2 O 0.5471(3) 0.65513(15) 0.3797(2) 0.0365(10) Uani 1 1 d . . . O3 O 0.2949(3) 0.79107(15) 0.3144(2) 0.0299(9) Uani 1 1 d . . . O4 O 0.1972(3) 0.72489(15) 0.2010(2) 0.0345(9) Uani 1 1 d . . . O5 O 0.0869(3) 0.23950(14) 0.7450(2) 0.0300(9) Uani 1 1 d . . . O6 O 0.1388(3) 0.18973(15) 0.6362(2) 0.0415(10) Uani 1 1 d . . . O7 O 0.0928(3) 0.36759(14) 0.7238(2) 0.0285(9) Uani 1 1 d . . . O8 O 0.0782(3) 0.39297(15) 0.5781(2) 0.0302(9) Uani 1 1 d . . . S1 S 0.47216(10) 0.69823(6) 0.38171(8) 0.0271(3) Uani 1 1 d . . . S2 S 0.29643(10) 0.74679(6) 0.25649(8) 0.0268(3) Uani 1 1 d . . . S3 S 0.13704(11) 0.24052(6) 0.68283(9) 0.0277(3) Uani 1 1 d . . . S4 S 0.06395(10) 0.35179(6) 0.63653(8) 0.0244(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 0.0288(2) 0.0180(2) 0.0260(2) 0.00216(18) 0.00841(18) 0.00197(18) Ag2 0.0282(2) 0.0251(2) 0.0279(2) 0.00110(19) 0.00659(18) -0.00497(18) C1 0.023(3) 0.024(3) 0.037(3) 0.008(3) 0.011(3) 0.003(2) C10 0.014(3) 0.024(3) 0.024(3) 0.000(2) 0.008(2) 0.004(2) C11 0.021(3) 0.024(3) 0.024(3) -0.003(2) 0.009(2) 0.002(2) C12 0.036(3) 0.021(3) 0.027(3) 0.002(2) 0.011(3) 0.000(2) C13 0.036(3) 0.037(4) 0.024(3) 0.003(3) 0.005(3) 0.004(3) C14 0.029(3) 0.033(3) 0.021(3) -0.005(3) 0.003(2) 0.007(2) C15 0.026(3) 0.025(3) 0.029(3) -0.001(3) 0.006(2) 0.002(2) C16 0.029(3) 0.022(3) 0.022(3) -0.002(2) 0.009(2) -0.002(2) C17 0.044(4) 0.027(3) 0.023(3) -0.008(3) 0.015(3) -0.013(3) C18 0.052(4) 0.016(3) 0.031(3) 0.000(2) 0.020(3) 0.004(3) C19 0.029(3) 0.025(3) 0.029(3) 0.005(3) 0.010(3) 0.003(2) C2 0.030(3) 0.032(3) 0.030(3) 0.012(3) 0.014(3) 0.006(3) C20 0.026(3) 0.040(4) 0.038(4) 0.016(3) 0.011(3) 0.001(3) C21 0.026(3) 0.061(5) 0.033(4) 0.018(3) 0.010(3) 0.000(3) C22 0.026(3) 0.082(5) 0.023(3) 0.002(3) 0.007(3) -0.002(3) C23 0.029(3) 0.050(4) 0.024(3) -0.004(3) 0.010(3) -0.004(3) C24 0.015(3) 0.042(4) 0.020(3) 0.001(3) 0.004(2) 0.006(2) C25 0.017(3) 0.028(3) 0.020(3) -0.004(2) 0.006(2) 0.003(2) C26 0.028(3) 0.028(3) 0.026(3) -0.009(3) 0.007(2) 0.005(2) C27 0.027(3) 0.022(3) 0.035(3) -0.002(3) 0.004(3) -0.002(2) C28 0.024(3) 0.028(3) 0.026(3) 0.003(2) 0.007(2) 0.001(2) C29 0.017(3) 0.025(3) 0.022(3) 0.001(2) 0.006(2) 0.006(2) C3 0.030(3) 0.046(4) 0.020(3) 0.003(3) 0.013(2) 0.003(3) C30 0.017(3) 0.026(3) 0.023(3) 0.001(2) 0.007(2) 0.000(2) C31 0.022(3) 0.030(3) 0.029(3) 0.001(3) 0.010(2) -0.003(2) C32 0.029(3) 0.033(3) 0.023(3) 0.006(3) 0.012(2) 0.003(2) C33 0.026(3) 0.034(3) 0.021(3) -0.007(3) 0.007(2) -0.002(2) C34 0.021(3) 0.028(3) 0.028(3) -0.009(3) 0.008(2) -0.001(2) C35 0.035(4) 0.051(4) 0.026(3) 0.010(3) 0.007(3) 0.000(3) C36 0.032(3) 0.038(4) 0.027(3) 0.002(3) 0.006(3) 0.009(3) C37 0.039(4) 0.029(4) 0.047(4) 0.009(3) 0.020(3) 0.006(3) C38 0.040(4) 0.021(3) 0.033(3) 0.004(3) 0.011(3) -0.002(3) C39 0.041(4) 0.036(4) 0.034(3) -0.009(3) 0.016(3) -0.003(3) C4 0.029(3) 0.033(3) 0.023(3) -0.004(3) 0.010(2) 0.002(2) C5 0.019(3) 0.027(3) 0.026(3) 0.002(2) 0.010(2) 0.009(2) C6 0.018(3) 0.022(3) 0.024(3) 0.002(2) 0.008(2) 0.004(2) C7 0.031(3) 0.028(3) 0.025(3) -0.005(3) 0.007(2) -0.001(2) C8 0.039(3) 0.020(3) 0.032(3) -0.001(3) 0.013(3) -0.005(3) C9 0.028(3) 0.021(3) 0.030(3) 0.000(2) 0.014(3) -0.003(2) Cl1 0.0514(10) 0.0423(9) 0.0393(9) -0.0015(7) 0.0231(8) -0.0058(7) Cl2 0.0645(11) 0.0347(9) 0.0444(10) -0.0067(8) 0.0045(8) 0.0025(8) F1 0.0327(19) 0.081(3) 0.0332(19) 0.0063(18) 0.0155(16) 0.0047(19) F10 0.042(2) 0.059(2) 0.032(2) 0.0019(17) -0.0029(16) -0.0163(17) F11 0.0329(18) 0.0313(19) 0.049(2) 0.0067(16) 0.0165(16) -0.0010(14) F12 0.0355(19) 0.028(2) 0.084(3) 0.0034(18) 0.0158(19) 0.0028(15) F2 0.046(2) 0.090(3) 0.035(2) 0.019(2) 0.0096(18) 0.005(2) F3 0.082(3) 0.046(2) 0.079(3) 0.011(2) 0.041(2) -0.017(2) F4 0.051(2) 0.047(2) 0.0360(19) 0.0103(16) 0.0097(17) 0.0153(17) F5 0.0366(19) 0.045(2) 0.041(2) 0.0035(16) 0.0116(16) -0.0073(16) F6 0.062(2) 0.042(2) 0.0333(19) -0.0074(16) 0.0271(17) 0.0043(17) F7 0.040(2) 0.046(2) 0.071(3) -0.001(2) -0.0098(18) -0.0052(17) F8 0.044(2) 0.048(2) 0.058(2) 0.0234(19) 0.0107(18) 0.0110(17) F9 0.040(2) 0.094(3) 0.078(3) 0.032(2) 0.034(2) 0.008(2) N1 0.025(2) 0.025(3) 0.028(2) 0.008(2) 0.012(2) 0.0051(19) N10 0.039(3) 0.026(3) 0.021(2) -0.002(2) 0.013(2) 0.000(2) N2 0.020(2) 0.026(3) 0.016(2) 0.0000(19) 0.0057(18) 0.0023(19) N3 0.023(2) 0.021(2) 0.024(2) -0.004(2) 0.0099(19) 0.0021(19) N4 0.030(3) 0.017(2) 0.018(2) -0.0008(18) 0.0078(19) -0.0001(19) N5 0.025(2) 0.024(3) 0.024(2) 0.004(2) 0.006(2) -0.0007(19) N6 0.022(2) 0.031(3) 0.024(2) 0.006(2) 0.0079(19) 0.000(2) N7 0.020(2) 0.018(2) 0.026(2) 0.000(2) 0.0077(19) 0.0029(18) N8 0.023(2) 0.015(2) 0.029(3) -0.0001(19) 0.010(2) 0.0006(18) N9 0.034(3) 0.019(2) 0.027(2) -0.0025(19) 0.010(2) 0.0021(19) O1 0.026(2) 0.030(2) 0.033(2) -0.0059(18) 0.0050(17) -0.0020(16) O2 0.038(2) 0.033(2) 0.037(2) 0.0034(18) 0.0116(19) 0.0105(19) O3 0.029(2) 0.030(2) 0.029(2) -0.0076(17) 0.0076(17) 0.0053(17) O4 0.024(2) 0.043(2) 0.031(2) -0.0121(18) 0.0035(17) -0.0014(17) O5 0.039(2) 0.026(2) 0.030(2) 0.0038(17) 0.0170(18) -0.0017(17) O6 0.059(3) 0.025(2) 0.042(2) -0.0015(19) 0.020(2) 0.0048(19) O7 0.036(2) 0.026(2) 0.022(2) -0.0035(16) 0.0086(17) -0.0029(17) O8 0.034(2) 0.030(2) 0.026(2) 0.0031(17) 0.0108(17) -0.0053(17) S1 0.0269(7) 0.0257(8) 0.0278(8) 0.0009(6) 0.0084(6) 0.0013(6) S2 0.0252(7) 0.0298(8) 0.0235(7) -0.0055(6) 0.0061(6) 0.0009(6) S3 0.0334(8) 0.0234(8) 0.0285(8) -0.0011(6) 0.0136(6) 0.0004(6) S4 0.0287(7) 0.0213(7) 0.0227(7) -0.0003(6) 0.0084(6) -0.0031(6) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 Ag2 3.2114(7) . ? Ag1 N1 2.529(4) . ? Ag1 N2 2.363(4) . ? Ag1 N3 2.322(4) . ? Ag1 N4 2.248(4) . ? Ag2 N5 2.235(4) . ? Ag2 N6 2.358(4) . ? Ag2 N7 2.358(4) . ? Ag2 N8 2.428(4) . ? C1 C2 1.371(7) . ? C1 H1 0.95 . ? C1 N1 1.331(6) . ? C10 C11 1.490(6) . ? C12 C11 1.379(7) . ? C12 H12 0.95 . ? C13 C12 1.380(7) . ? C13 C14 1.356(7) . ? C13 H13 0.95 . ? C14 C15 1.378(7) . ? C14 H14 0.95 . ? C15 H15 0.95 . ? C16 H16 0.95 . ? C17 C16 1.371(7) . ? C17 H17 0.95 . ? C18 C17 1.358(7) . ? C18 C19 1.384(7) . ? C18 H18 0.95 . ? C19 H19 0.95 . ? C2 C3 1.376(7) . ? C2 H2 0.95 . ? C20 C21 1.371(7) . ? C20 H20 0.95 . ? C21 H21 0.95 . ? C22 C21 1.367(8) . ? C22 C23 1.376(8) . ? C22 H22 0.95 . ? C23 H23 0.95 . ? C24 C23 1.379(7) . ? C24 C25 1.485(7) . ? C24 N6 1.335(6) . ? C25 C26 1.378(7) . ? C26 H26 0.95 . ? C27 C26 1.372(7) . ? C27 C28 1.368(7) . ? C27 H27 0.95 . ? C28 H28 0.95 . ? C29 C28 1.386(7) . ? C3 H3 0.95 . ? C30 C29 1.485(7) . ? C30 C31 1.388(7) . ? C31 H31 0.95 . ? C32 C31 1.365(7) . ? C32 C33 1.370(7) . ? C32 H32 0.95 . ? C33 C34 1.365(7) . ? C33 H33 0.95 . ? C34 H34 0.95 . ? C37 F9 1.311(6) . ? C39 H39A 0.99 . ? C39 H39B 0.99 . ? C4 C3 1.372(7) . ? C4 C5 1.386(7) . ? C4 H4 0.95 . ? C5 C6 1.490(7) . ? C7 C6 1.386(7) . ? C7 C8 1.360(7) . ? C7 H7 0.95 . ? C8 H8 0.95 . ? C9 C10 1.377(7) . ? C9 C8 1.376(7) . ? C9 H9 0.95 . ? Cl1 C39 1.750(6) . ? Cl2 C39 1.748(5) . ? F1 C35 1.313(6) . ? F10 C38 1.325(6) . ? F11 C38 1.318(6) . ? F12 C38 1.318(6) . ? F2 C35 1.326(6) . ? F3 C35 1.323(7) . ? F4 C36 1.320(6) . ? F5 C36 1.319(6) . ? F6 C36 1.317(6) . ? F7 C37 1.314(6) . ? F8 C37 1.316(6) . ? N1 C5 1.343(6) . ? N10 S3 1.581(4) . ? N10 S4 1.559(4) . ? N2 C10 1.331(6) . ? N2 C6 1.342(6) . ? N3 C11 1.340(6) . ? N3 C15 1.330(6) . ? N4 C16 1.317(6) . ? N4 N5 1.342(5) . ? N5 C19 1.318(6) . ? N6 C20 1.338(6) . ? N7 C25 1.343(6) . ? N7 C29 1.330(6) . ? N8 C30 1.335(6) . ? N8 C34 1.334(6) . ? S1 C35 1.805(6) . ? S1 N9 1.572(4) . ? S1 O1 1.413(4) . ? S1 O2 1.421(4) . ? S2 C36 1.821(6) . ? S2 N9 1.576(4) . ? S2 O3 1.415(3) . ? S2 O4 1.416(3) . ? S3 C37 1.826(6) . ? S3 O5 1.408(4) . ? S3 O6 1.418(4) . ? S4 C38 1.817(6) . ? S4 O7 1.415(3) . ? S4 O8 1.422(3) . ? 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 C2 C3 118.5(5) . . ? C1 C2 H2 120.8 . . ? C1 N1 Ag1 124.8(4) . . ? C1 N1 C5 118.2(5) . . ? C10 C9 H9 120.8 . . ? C10 N2 Ag1 118.2(3) . . ? C10 N2 C6 118.9(4) . . ? C11 C12 C13 119.9(5) . . ? C11 C12 H12 120.1 . . ? C11 N3 Ag1 118.7(3) . . ? C12 C11 C10 121.9(5) . . ? C12 C13 H13 120.5 . . ? C13 C12 H12 120.1 . . ? C13 C14 C15 118.2(5) . . ? C13 C14 H14 120.9 . . ? C14 C13 C12 119.1(5) . . ? C14 C13 H13 120.5 . . ? C14 C15 H15 118.2 . . ? C15 C14 H14 120.9 . . ? C15 N3 Ag1 123.1(3) . . ? C15 N3 C11 118.1(4) . . ? C16 C17 H17 120.9 . . ? C16 N4 Ag1 126.2(3) . . ? C16 N4 N5 119.6(4) . . ? C17 C16 H16 118.5 . . ? C17 C18 C19 116.7(5) . . ? C17 C18 H18 121.6 . . ? C18 C17 C16 118.1(5) . . ? C18 C17 H17 120.9 . . ? C18 C19 H19 118.2 . . ? C19 C18 H18 121.6 . . ? C19 N5 Ag2 125.9(3) . . ? C19 N5 N4 118.8(4) . . ? C2 C1 H1 118.2 . . ? C2 C3 H3 120.7 . . ? C20 C21 H21 121 . . ? C20 N6 Ag2 123.1(4) . . ? C21 C20 H20 118.3 . . ? C21 C22 C23 119.6(6) . . ? C21 C22 H22 120.2 . . ? C22 C21 C20 117.9(6) . . ? C22 C21 H21 121 . . ? C22 C23 C24 119.4(6) . . ? C22 C23 H23 120.3 . . ? C23 C22 H22 120.2 . . ? C23 C24 C25 121.5(5) . . ? C24 C23 H23 120.3 . . ? C24 N6 Ag2 117.3(3) . . ? C24 N6 C20 118.4(5) . . ? C25 C26 H26 120.5 . . ? C25 N7 Ag2 118.3(3) . . ? C26 C25 C24 123.4(5) . . ? C26 C27 H27 120 . . ? C27 C26 C25 118.9(5) . . ? C27 C26 H26 120.5 . . ? C27 C28 C29 118.8(5) . . ? C27 C28 H28 120.6 . . ? C28 C27 C26 120.1(5) . . ? C28 C27 H27 120 . . ? C28 C29 C30 123.1(5) . . ? C29 C28 H28 120.6 . . ? C29 N7 Ag2 120.9(3) . . ? C29 N7 C25 120.5(4) . . ? C3 C2 H2 120.8 . . ? C3 C4 C5 120.0(5) . . ? C3 C4 H4 120 . . ? C30 C31 H31 120 . . ? C30 N8 Ag2 117.6(3) . . ? C31 C30 C29 122.0(5) . . ? C31 C32 C33 118.5(5) . . ? C31 C32 H32 120.8 . . ? C32 C31 C30 120.0(5) . . ? C32 C31 H31 120 . . ? C32 C33 H33 120.5 . . ? C33 C32 H32 120.8 . . ? C33 C34 H34 118.4 . . ? C34 C33 C32 119.0(5) . . ? C34 C33 H33 120.5 . . ? C34 N8 Ag2 123.8(3) . . ? C34 N8 C30 118.1(4) . . ? C4 C3 C2 118.6(5) . . ? C4 C3 H3 120.7 . . ? C4 C5 C6 122.4(5) . . ? C5 C4 H4 120 . . ? C5 N1 Ag1 116.9(3) . . ? C6 C7 H7 120.5 . . ? C6 N2 Ag1 122.5(3) . . ? C7 C6 C5 121.9(5) . . ? C7 C8 C9 119.9(5) . . ? C7 C8 H8 120.1 . . ? C8 C7 C6 119.0(5) . . ? C8 C7 H7 120.5 . . ? C8 C9 C10 118.3(5) . . ? C8 C9 H9 120.8 . . ? C9 C10 C11 121.9(5) . . ? C9 C8 H8 120.1 . . ? Cl1 C39 H39A 109.2 . . ? Cl1 C39 H39B 109.2 . . ? Cl2 C39 Cl1 112.2(3) . . ? Cl2 C39 H39A 109.2 . . ? Cl2 C39 H39B 109.2 . . ? F1 C35 F2 107.0(5) . . ? F1 C35 F3 107.8(5) . . ? F1 C35 S1 112.0(4) . . ? F10 C38 S4 111.3(4) . . ? F11 C38 F10 107.5(4) . . ? F11 C38 S4 111.6(4) . . ? F12 C38 F10 107.9(4) . . ? F12 C38 F11 108.5(5) . . ? F12 C38 S4 109.9(4) . . ? F2 C35 S1 110.2(4) . . ? F3 C35 F2 108.1(5) . . ? F3 C35 S1 111.5(4) . . ? F4 C36 S2 109.8(4) . . ? F5 C36 F4 108.0(5) . . ? F5 C36 S2 111.0(4) . . ? F6 C36 F4 108.3(4) . . ? F6 C36 F5 108.5(4) . . ? F6 C36 S2 111.2(4) . . ? F7 C37 F8 107.6(5) . . ? F7 C37 S3 111.9(4) . . ? F8 C37 S3 109.5(4) . . ? F9 C37 F7 108.8(5) . . ? F9 C37 F8 108.5(5) . . ? F9 C37 S3 110.5(4) . . ? H39A C39 H39B 107.9 . . ? N1 Ag1 Ag2 64.30(9) . . ? N1 C1 C2 123.6(5) . . ? N1 C1 H1 118.2 . . ? N1 C5 C4 121.1(5) . . ? N1 C5 C6 116.5(4) . . ? N10 S3 C37 103.4(2) . . ? N10 S4 C38 104.8(2) . . ? N2 Ag1 Ag2 92.56(9) . . ? N2 Ag1 N1 66.72(13) . . ? N2 C10 C11 115.7(4) . . ? N2 C10 C9 122.4(5) . . ? N2 C6 C5 116.7(4) . . ? N2 C6 C7 121.4(5) . . ? N3 Ag1 Ag2 124.45(10) . . ? N3 Ag1 N1 136.03(14) . . ? N3 Ag1 N2 69.76(13) . . ? N3 C11 C10 117.1(4) . . ? N3 C11 C12 121.0(5) . . ? N3 C15 C14 123.6(5) . . ? N3 C15 H15 118.2 . . ? N4 Ag1 Ag2 65.30(10) . . ? N4 Ag1 N1 86.76(13) . . ? N4 Ag1 N2 151.47(13) . . ? N4 Ag1 N3 137.17(14) . . ? N4 C16 C17 123.1(5) . . ? N4 C16 H16 118.5 . . ? N4 N5 Ag2 115.0(3) . . ? N5 Ag2 Ag1 65.39(10) . . ? N5 Ag2 N6 123.24(15) . . ? N5 Ag2 N7 158.17(14) . . ? N5 Ag2 N8 100.09(14) . . ? N5 C19 C18 123.7(5) . . ? N5 C19 H19 118.2 . . ? N5 N4 Ag1 114.2(3) . . ? N6 Ag2 Ag1 126.15(10) . . ? N6 Ag2 N7 69.58(14) . . ? N6 Ag2 N8 136.46(14) . . ? N6 C20 C21 123.4(6) . . ? N6 C20 H20 118.3 . . ? N6 C24 C23 121.3(5) . . ? N6 C24 C25 117.1(4) . . ? N7 Ag2 Ag1 92.80(9) . . ? N7 Ag2 N8 67.99(13) . . ? N7 C25 C24 115.9(5) . . ? N7 C25 C26 120.7(5) . . ? N7 C29 C28 120.9(5) . . ? N7 C29 C30 116.0(4) . . ? N8 Ag2 Ag1 65.63(9) . . ? N8 C30 C29 116.7(4) . . ? N8 C30 C31 121.2(5) . . ? N8 C34 C33 123.2(5) . . ? N8 C34 H34 118.4 . . ? N9 S1 C35 103.0(2) . . ? N9 S2 C36 102.3(2) . . ? O1 S1 C35 104.0(3) . . ? O1 S1 N9 116.7(2) . . ? O1 S1 O2 119.3(2) . . ? O2 S1 C35 104.1(3) . . ? O2 S1 N9 107.5(2) . . ? O3 S2 C36 104.1(2) . . ? O3 S2 N9 116.5(2) . . ? O3 S2 O4 118.5(2) . . ? O4 S2 C36 104.2(2) . . ? O4 S2 N9 108.9(2) . . ? O5 S3 C37 105.0(3) . . ? O5 S3 N10 115.9(2) . . ? O5 S3 O6 119.2(2) . . ? O6 S3 C37 102.8(3) . . ? O6 S3 N10 108.3(2) . . ? O7 S4 C38 103.8(2) . . ? O7 S4 N10 116.5(2) . . ? O7 S4 O8 118.1(2) . . ? O8 S4 C38 103.0(2) . . ? O8 S4 N10 108.6(2) . . ? S1 N9 S2 123.5(3) . . ? S4 N10 S3 124.5(3) . . ? 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 Ag1 Ag2 N5 C19 -175.9(4) . . . . ? Ag1 Ag2 N5 N4 -2.1(3) . . . . ? Ag1 Ag2 N6 C20 99.9(4) . . . . ? Ag1 Ag2 N6 C24 -67.3(4) . . . . ? Ag1 Ag2 N7 C25 123.8(3) . . . . ? Ag1 Ag2 N7 C29 -62.0(3) . . . . ? Ag1 Ag2 N8 C30 98.3(3) . . . . ? Ag1 Ag2 N8 C34 -73.2(4) . . . . ? Ag1 N1 C5 C4 -178.6(4) . . . . ? Ag1 N1 C5 C6 2.4(5) . . . . ? Ag1 N2 C10 C11 7.6(5) . . . . ? Ag1 N2 C10 C9 -173.3(4) . . . . ? Ag1 N2 C6 C5 -9.1(6) . . . . ? Ag1 N2 C6 C7 171.1(4) . . . . ? Ag1 N3 C11 C10 -1.7(6) . . . . ? Ag1 N3 C11 C12 178.0(4) . . . . ? Ag1 N3 C15 C14 -177.3(4) . . . . ? Ag1 N4 C16 C17 -175.7(4) . . . . ? Ag1 N4 N5 Ag2 3.0(4) . . . . ? Ag1 N4 N5 C19 177.2(4) . . . . ? Ag2 Ag1 N1 C1 -77.5(4) . . . . ? Ag2 Ag1 N1 C5 100.3(3) . . . . ? Ag2 Ag1 N2 C10 119.7(3) . . . . ? Ag2 Ag1 N2 C6 -53.1(4) . . . . ? Ag2 Ag1 N3 C11 -74.8(4) . . . . ? Ag2 Ag1 N3 C15 103.8(4) . . . . ? Ag2 Ag1 N4 C16 175.7(4) . . . . ? Ag2 Ag1 N4 N5 -2.1(3) . . . . ? Ag2 N5 C19 C18 173.7(4) . . . . ? Ag2 N6 C20 C21 -167.5(4) . . . . ? Ag2 N7 C25 C24 -2.5(5) . . . . ? Ag2 N7 C25 C26 176.4(4) . . . . ? Ag2 N7 C29 C28 -174.0(3) . . . . ? Ag2 N7 C29 C30 4.5(5) . . . . ? Ag2 N8 C30 C29 10.0(5) . . . . ? Ag2 N8 C30 C31 -171.1(3) . . . . ? Ag2 N8 C34 C33 171.3(4) . . . . ? C1 C2 C3 C4 -0.3(8) . . . . ? C1 N1 C5 C4 -0.6(7) . . . . ? C1 N1 C5 C6 -179.6(4) . . . . ? C10 C9 C8 C7 -0.4(8) . . . . ? C10 N2 C6 C5 178.1(4) . . . . ? C10 N2 C6 C7 -1.7(7) . . . . ? C11 N3 C15 C14 1.3(7) . . . . ? C12 C13 C14 C15 1.6(8) . . . . ? C13 C12 C11 C10 -179.7(5) . . . . ? C13 C12 C11 N3 0.6(8) . . . . ? C13 C14 C15 N3 -1.7(8) . . . . ? C14 C13 C12 C11 -1.1(8) . . . . ? C15 N3 C11 C10 179.6(4) . . . . ? C15 N3 C11 C12 -0.7(7) . . . . ? C16 N4 N5 Ag2 -174.9(3) . . . . ? C16 N4 N5 C19 -0.7(7) . . . . ? C17 C18 C19 N5 -0.7(8) . . . . ? C18 C17 C16 N4 -2.5(8) . . . . ? C19 C18 C17 C16 1.8(8) . . . . ? C2 C1 N1 Ag1 177.6(4) . . . . ? C2 C1 N1 C5 -0.2(7) . . . . ? C21 C22 C23 C24 0.9(8) . . . . ? C23 C22 C21 C20 -1.4(8) . . . . ? C23 C24 C25 C26 9.7(8) . . . . ? C23 C24 C25 N7 -171.5(5) . . . . ? C23 C24 N6 Ag2 167.8(4) . . . . ? C23 C24 N6 C20 0.0(7) . . . . ? C24 C25 C26 C27 176.7(5) . . . . ? C24 N6 C20 C21 -0.5(8) . . . . ? C25 C24 C23 C22 -176.2(5) . . . . ? C25 C24 N6 Ag2 -16.1(5) . . . . ? C25 C24 N6 C20 176.1(4) . . . . ? C25 N7 C29 C28 0.1(7) . . . . ? C25 N7 C29 C30 178.6(4) . . . . ? C26 C27 C28 C29 2.3(8) . . . . ? C28 C27 C26 C25 -0.2(8) . . . . ? C29 C30 C31 C32 177.4(5) . . . . ? C29 N7 C25 C24 -176.7(4) . . . . ? C29 N7 C25 C26 2.2(7) . . . . ? C3 C4 C5 C6 179.9(5) . . . . ? C3 C4 C5 N1 0.9(8) . . . . ? C30 C29 C28 C27 179.3(5) . . . . ? C30 N8 C34 C33 -0.2(7) . . . . ? C31 C30 C29 C28 -10.1(7) . . . . ? C31 C30 C29 N7 171.4(4) . . . . ? C31 C32 C33 C34 -0.4(7) . . . . ? C32 C33 C34 N8 -0.1(8) . . . . ? C33 C32 C31 C30 1.1(7) . . . . ? C34 N8 C30 C29 -178.0(4) . . . . ? C34 N8 C30 C31 0.9(7) . . . . ? C35 S1 N9 S2 92.7(4) . . . . ? C36 S2 N9 S1 94.4(3) . . . . ? C4 C5 C6 C7 4.7(7) . . . . ? C4 C5 C6 N2 -175.0(4) . . . . ? C5 C4 C3 C2 -0.4(8) . . . . ? C6 C7 C8 C9 -1.3(8) . . . . ? C6 N2 C10 C11 -179.3(4) . . . . ? C6 N2 C10 C9 -0.2(7) . . . . ? C8 C7 C6 C5 -177.3(5) . . . . ? C8 C7 C6 N2 2.4(8) . . . . ? C8 C9 C10 C11 -179.7(4) . . . . ? C8 C9 C10 N2 1.2(7) . . . . ? C9 C10 C11 C12 -2.7(7) . . . . ? C9 C10 C11 N3 176.9(4) . . . . ? N1 Ag1 Ag2 N5 100.01(15) . . . . ? N1 Ag1 Ag2 N6 -14.32(16) . . . . ? N1 Ag1 Ag2 N7 -80.94(14) . . . . ? N1 Ag1 Ag2 N8 -145.21(15) . . . . ? N1 Ag1 N2 C10 -179.7(4) . . . . ? N1 Ag1 N2 C6 7.4(3) . . . . ? N1 Ag1 N3 C11 12.5(4) . . . . ? N1 Ag1 N3 C15 -168.8(3) . . . . ? N1 Ag1 N4 C16 112.5(4) . . . . ? N1 Ag1 N4 N5 -65.2(3) . . . . ? N1 C1 C2 C3 0.7(8) . . . . ? N1 C5 C6 C7 -176.3(5) . . . . ? N1 C5 C6 N2 4.0(6) . . . . ? N10 S3 C37 F7 64.5(5) . . . . ? N10 S3 C37 F8 -176.3(4) . . . . ? N10 S3 C37 F9 -56.9(5) . . . . ? N10 S4 C38 F10 -57.4(4) . . . . ? N10 S4 C38 F11 62.7(4) . . . . ? N10 S4 C38 F12 -176.9(4) . . . . ? N2 Ag1 Ag2 N5 162.59(15) . . . . ? N2 Ag1 Ag2 N6 48.26(16) . . . . ? N2 Ag1 Ag2 N7 -18.36(14) . . . . ? N2 Ag1 Ag2 N8 -82.63(14) . . . . ? N2 Ag1 N1 C1 177.3(4) . . . . ? N2 Ag1 N1 C5 -4.8(3) . . . . ? N2 Ag1 N3 C11 4.0(3) . . . . ? N2 Ag1 N3 C15 -177.4(4) . . . . ? N2 Ag1 N4 C16 133.7(4) . . . . ? N2 Ag1 N4 N5 -44.1(5) . . . . ? N2 C10 C11 C12 176.4(5) . . . . ? N2 C10 C11 N3 -4.0(6) . . . . ? N3 Ag1 Ag2 N5 -130.31(17) . . . . ? N3 Ag1 Ag2 N6 115.35(17) . . . . ? N3 Ag1 Ag2 N7 48.74(16) . . . . ? N3 Ag1 Ag2 N8 -15.53(16) . . . . ? N3 Ag1 N1 C1 168.6(3) . . . . ? N3 Ag1 N1 C5 -13.6(4) . . . . ? N3 Ag1 N2 C10 -6.2(3) . . . . ? N3 Ag1 N2 C6 -179.1(4) . . . . ? N3 Ag1 N4 C16 -69.5(5) . . . . ? N3 Ag1 N4 N5 112.7(3) . . . . ? N4 Ag1 Ag2 N5 1.25(16) . . . . ? N4 Ag1 Ag2 N6 -113.09(17) . . . . ? N4 Ag1 Ag2 N7 -179.70(15) . . . . ? N4 Ag1 Ag2 N8 116.02(15) . . . . ? N4 Ag1 N1 C1 -13.5(4) . . . . ? N4 Ag1 N1 C5 164.4(3) . . . . ? N4 Ag1 N2 C10 157.2(3) . . . . ? N4 Ag1 N2 C6 -15.6(5) . . . . ? N4 Ag1 N3 C11 -164.5(3) . . . . ? N4 Ag1 N3 C15 14.1(5) . . . . ? N4 N5 C19 C18 0.1(8) . . . . ? N5 Ag2 N6 C20 17.8(4) . . . . ? N5 Ag2 N6 C24 -149.4(3) . . . . ? N5 Ag2 N7 C25 126.2(4) . . . . ? N5 Ag2 N7 C29 -59.7(6) . . . . ? N5 Ag2 N8 C30 155.3(3) . . . . ? N5 Ag2 N8 C34 -16.3(4) . . . . ? N5 N4 C16 C17 1.9(7) . . . . ? N6 Ag2 N5 C19 -57.5(5) . . . . ? N6 Ag2 N5 N4 116.3(3) . . . . ? N6 Ag2 N7 C25 -3.9(3) . . . . ? N6 Ag2 N7 C29 170.3(4) . . . . ? N6 Ag2 N8 C30 -19.3(4) . . . . ? N6 Ag2 N8 C34 169.2(3) . . . . ? N6 C20 C21 C22 1.2(8) . . . . ? N6 C24 C23 C22 -0.2(8) . . . . ? N6 C24 C25 C26 -166.4(5) . . . . ? N6 C24 C25 N7 12.4(6) . . . . ? N7 Ag2 N5 C19 -178.4(4) . . . . ? N7 Ag2 N5 N4 -4.6(6) . . . . ? N7 Ag2 N6 C20 177.9(4) . . . . ? N7 Ag2 N6 C24 10.7(3) . . . . ? N7 Ag2 N8 C30 -5.6(3) . . . . ? N7 Ag2 N8 C34 -177.2(4) . . . . ? N7 C25 C26 C27 -2.1(7) . . . . ? N7 C29 C28 C27 -2.3(7) . . . . ? N8 Ag2 N5 C19 127.0(4) . . . . ? N8 Ag2 N5 N4 -59.2(3) . . . . ? N8 Ag2 N6 C20 -168.6(3) . . . . ? N8 Ag2 N6 C24 24.2(4) . . . . ? N8 Ag2 N7 C25 -173.9(4) . . . . ? N8 Ag2 N7 C29 0.2(3) . . . . ? N8 C30 C29 C28 168.8(5) . . . . ? N8 C30 C29 N7 -9.6(6) . . . . ? N8 C30 C31 C32 -1.4(7) . . . . ? N9 S1 C35 F1 -59.2(5) . . . . ? N9 S1 C35 F2 -178.2(4) . . . . ? N9 S1 C35 F3 61.6(4) . . . . ? N9 S2 C36 F4 175.4(4) . . . . ? N9 S2 C36 F5 -65.2(4) . . . . ? N9 S2 C36 F6 55.6(4) . . . . ? O1 S1 C35 F1 63.0(4) . . . . ? O1 S1 C35 F2 -56.0(5) . . . . ? O1 S1 C35 F3 -176.2(4) . . . . ? O1 S1 N9 S2 -20.6(4) . . . . ? O2 S1 C35 F1 -171.4(4) . . . . ? O2 S1 C35 F2 69.6(5) . . . . ? O2 S1 C35 F3 -50.5(4) . . . . ? O2 S1 N9 S2 -157.7(3) . . . . ? O3 S2 C36 F4 -62.9(4) . . . . ? O3 S2 C36 F5 56.5(4) . . . . ? O3 S2 C36 F6 177.4(3) . . . . ? O3 S2 N9 S1 -18.4(4) . . . . ? O4 S2 C36 F4 62.0(4) . . . . ? O4 S2 C36 F5 -178.7(4) . . . . ? O4 S2 C36 F6 -57.8(4) . . . . ? O4 S2 N9 S1 -155.7(3) . . . . ? O5 S3 C37 F7 -57.5(5) . . . . ? O5 S3 C37 F8 61.7(5) . . . . ? O5 S3 C37 F9 -178.8(4) . . . . ? O6 S3 C37 F7 177.2(4) . . . . ? O6 S3 C37 F8 -63.6(5) . . . . ? O6 S3 C37 F9 55.8(5) . . . . ? O7 S4 C38 F10 179.8(4) . . . . ? O7 S4 C38 F11 -60.0(4) . . . . ? O7 S4 C38 F12 60.4(4) . . . . ? O8 S4 C38 F10 56.1(4) . . . . ? O8 S4 C38 F11 176.2(4) . . . . ? O8 S4 C38 F12 -63.4(4) . . . . ? S3 N10 S4 C38 -89.4(4) . . . . ? S3 N10 S4 O7 24.6(4) . . . . ? S3 N10 S4 O8 161.0(3) . . . . ? S4 N10 S3 C37 -89.6(4) . . . . ? S4 N10 S3 O5 24.8(4) . . . . ? S4 N10 S3 O6 161.9(3) . . . . ? data_platon_acc_final _database_code_depnum_ccdc_archive 'CCDC 921377' #TrackingRef 'CCDC_deposit_complex_3.cif' _audit_creation_date 2013-01-23T11:19:00-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ; _chemical_formula_moiety 'C56 H42 Ag4 N14, 4(C2 F6 N O4 S2)' _chemical_formula_sum 'C64 H42 Ag4 F24 N18 O16 S8' _chemical_formula_weight 2463.2 _chemical_compound_source 'see text' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 18.8120(19) _cell_length_b 22.261(2) _cell_length_c 20.920(2) _cell_angle_alpha 90 _cell_angle_beta 110.691(2) _cell_angle_gamma 90 _cell_volume 8195.6(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 7341 _cell_measurement_theta_min 4.38 _cell_measurement_theta_max 46.29 _cell_special_details ; ; #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description needle _exptl_crystal_colour colorless _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.19 _exptl_crystal_density_diffrn 1.996 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 4848 _exptl_special_details ; ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.277 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_absorpt_correction_T_min 0.5677 _exptl_absorpt_correction_T_max 0.7934 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_reflns_av_R_equivalents 0.0714 _diffrn_reflns_av_unetI/netI 0.0923 _diffrn_reflns_number 60575 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.25 _diffrn_reflns_theta_max 25.35 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _reflns_number_total 14987 _reflns_number_gt 9993 _reflns_threshold_expression I>2\s(I) _diffrn_reflns_reduction_process ; ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^ > 2\s(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^)+(0.0398P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 14987 _refine_ls_number_parameters 1207 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0754 _refine_ls_R_factor_gt 0.0463 _refine_ls_wR_factor_ref 0.1002 _refine_ls_wR_factor_gt 0.0866 _refine_ls_goodness_of_fit_ref 0.901 _refine_ls_restrained_S_all 0.901 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0 _refine_diff_density_max 1.166 _refine_diff_density_min -0.519 _refine_diff_density_rms 0.117 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.006 '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' F F 0.0171 0.0103 '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' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 -0.07475(2) 0.52852(2) 0.73428(2) 0.02595(12) Uani 1 1 d . . . Ag2 Ag 0.10041(2) 0.49652(2) 0.77377(2) 0.02650(12) Uani 1 1 d . . . Ag3 Ag -0.09279(2) 0.67270(2) 0.68146(2) 0.02405(12) Uani 1 1 d . . . Ag4 Ag 0.10216(2) 0.64961(2) 0.76942(2) 0.02400(12) Uani 1 1 d . . . C1 C -0.0920(3) 0.3782(3) 0.7421(3) 0.0205(14) Uani 1 1 d . . . C10 C 0.0011(3) 0.5678(2) 0.9620(3) 0.0184(13) Uani 1 1 d . . . C11 C -0.0298(3) 0.5823(2) 1.0122(3) 0.0207(14) Uani 1 1 d . . . C12 C 0.0170(3) 0.5868(2) 1.0776(3) 0.0226(14) Uani 1 1 d . . . C13 C 0.0949(3) 0.5776(3) 1.0968(3) 0.0251(14) Uani 1 1 d . . . C14 C 0.1267(3) 0.5633(2) 1.0499(3) 0.0232(14) Uani 1 1 d . . . C15 C 0.0798(3) 0.5587(2) 0.9816(3) 0.0201(13) Uani 1 1 d . . . C16 C 0.1066(3) 0.5442(2) 0.9286(3) 0.0220(14) Uani 1 1 d . . . C17 C -0.0764(3) 0.5589(2) 0.5841(3) 0.0231(14) Uani 1 1 d . . . C18 C -0.0491(3) 0.5690(2) 0.5302(3) 0.0201(13) Uani 1 1 d . . . C19 C -0.0970(3) 0.5812(2) 0.4629(3) 0.0234(14) Uani 1 1 d . . . C2 C -0.0683(3) 0.3178(3) 0.7552(3) 0.0214(14) Uani 1 1 d . . . C20 C -0.0652(3) 0.5900(2) 0.4138(3) 0.0238(14) Uani 1 1 d . . . C21 C 0.0138(3) 0.5874(2) 0.4303(3) 0.0230(14) Uani 1 1 d . . . C22 C 0.0611(3) 0.5756(2) 0.4953(3) 0.0222(14) Uani 1 1 d . . . C23 C 0.0297(3) 0.5660(2) 0.5459(3) 0.0193(13) Uani 1 1 d . . . C24 C 0.0731(3) 0.5533(2) 0.6152(3) 0.0206(14) Uani 1 1 d . . . C25 C -0.0853(3) 0.7087(2) 0.8318(3) 0.0212(14) Uani 1 1 d . . . C26 C -0.0566(3) 0.7222(2) 0.9020(3) 0.0236(14) Uani 1 1 d . . . C27 C -0.0993(3) 0.7452(3) 0.9384(3) 0.0271(15) Uani 1 1 d . . . C28 C -0.0660(3) 0.7566(3) 1.0056(3) 0.0311(16) Uani 1 1 d . . . C29 C 0.0109(3) 0.7429(3) 1.0399(3) 0.0304(16) Uani 1 1 d . . . C3 C -0.1171(3) 0.2703(3) 0.7548(3) 0.0283(15) Uani 1 1 d . . . C30 C 0.0545(3) 0.7213(2) 1.0065(3) 0.0242(14) Uani 1 1 d . . . C31 C 0.0214(3) 0.7116(2) 0.9361(3) 0.0213(14) Uani 1 1 d . . . C32 C 0.0618(3) 0.6904(2) 0.8949(3) 0.0219(14) Uani 1 1 d . . . C33 C -0.0370(3) 0.7123(2) 0.5631(3) 0.0229(14) Uani 1 1 d . . . C34 C 0.0116(3) 0.7217(2) 0.5250(3) 0.0192(13) Uani 1 1 d . . . C35 C -0.0140(3) 0.7365(2) 0.4554(3) 0.0236(14) Uani 1 1 d . . . C36 C 0.0374(3) 0.7432(3) 0.4239(3) 0.0266(15) Uani 1 1 d . . . C37 C 0.1149(3) 0.7355(2) 0.4593(3) 0.0246(14) Uani 1 1 d . . . C38 C 0.1409(3) 0.7210(2) 0.5266(3) 0.0234(14) Uani 1 1 d . . . C39 C 0.0895(3) 0.7135(2) 0.5606(3) 0.0215(14) Uani 1 1 d . . . C4 C -0.0886(4) 0.2145(3) 0.7686(3) 0.0307(16) Uani 1 1 d . . . C40 C 0.1100(3) 0.6971(2) 0.6298(3) 0.0234(14) Uani 1 1 d . . . C41 C -0.2546(3) 0.5345(3) 0.6869(3) 0.0244(14) Uani 1 1 d . . . C42 C -0.3283(3) 0.5492(3) 0.6432(3) 0.0222(14) Uani 1 1 d . . . C43 C -0.3921(3) 0.5137(3) 0.6355(3) 0.0295(15) Uani 1 1 d . . . C44 C -0.4609(3) 0.5322(3) 0.5915(3) 0.0327(16) Uani 1 1 d . . . C45 C -0.4682(3) 0.5853(3) 0.5543(3) 0.0353(17) Uani 1 1 d . . . C46 C -0.4065(3) 0.6198(3) 0.5614(3) 0.0298(15) Uani 1 1 d . . . C47 C -0.3353(3) 0.6023(3) 0.6062(3) 0.0221(14) Uani 1 1 d . . . C48 C -0.2679(3) 0.6353(3) 0.6177(3) 0.0230(14) Uani 1 1 d . . . C49 C 0.2786(3) 0.5141(3) 0.8391(3) 0.0239(14) Uani 1 1 d . . . C5 C -0.0127(4) 0.2026(3) 0.7829(3) 0.0351(17) Uani 1 1 d . . . C50 C 0.3503(3) 0.5426(3) 0.8609(3) 0.0217(14) Uani 1 1 d . . . C51 C 0.4188(3) 0.5142(3) 0.8970(3) 0.0286(15) Uani 1 1 d . . . C52 C 0.4853(3) 0.5455(3) 0.9132(3) 0.0320(16) Uani 1 1 d . . . C53 C 0.4855(3) 0.6055(3) 0.8943(3) 0.0347(17) Uani 1 1 d . . . C54 C 0.4190(3) 0.6341(3) 0.8596(3) 0.0270(15) Uani 1 1 d . . . C55 C 0.3504(3) 0.6030(3) 0.8437(3) 0.0222(14) Uani 1 1 d . . . C56 C 0.2779(3) 0.6301(3) 0.8118(3) 0.0228(14) Uani 1 1 d . . . C57 C 0.8636(4) 0.8653(3) 0.5511(4) 0.0383(17) Uani 1 1 d . . . C58 C 0.9014(3) 0.8609(3) 0.7541(3) 0.0276(15) Uani 1 1 d . . . C59 C 0.1718(3) 0.9485(3) 0.3387(3) 0.0299(15) Uani 1 1 d . . . C6 C 0.0362(4) 0.2481(3) 0.7831(3) 0.0308(16) Uani 1 1 d . . . C60 C 0.2939(3) 0.8320(3) 0.5549(3) 0.0294(15) Uani 1 1 d . . . C61 C 0.1424(3) 0.8516(3) 0.7078(3) 0.0289(15) Uani 1 1 d . . . C62 C 0.1735(3) 0.8374(3) 0.9138(3) 0.0283(15) Uani 1 1 d . . . C63 C 0.1472(4) 0.0296(3) 0.8264(3) 0.0374(17) Uani 1 1 d . . . C64 C 0.2467(3) 0.1098(3) 1.0650(3) 0.0312(16) Uani 1 1 d . . . C7 C 0.0083(3) 0.3067(3) 0.7687(3) 0.0214(14) Uani 1 1 d . . . C8 C 0.0533(3) 0.3577(3) 0.7682(3) 0.0215(14) Uani 1 1 d . . . C9 C -0.0420(3) 0.5622(2) 0.8918(3) 0.0232(14) Uani 1 1 d . . . F1 F 0.8389(2) 0.91966(17) 0.5303(2) 0.0562(12) Uani 1 1 d . . . F10 F 0.36859(18) 0.84021(16) 0.57861(17) 0.0362(9) Uani 1 1 d . . . F11 F 0.27813(17) 0.78712(15) 0.51132(16) 0.0290(8) Uani 1 1 d . . . F12 F 0.27457(19) 0.81590(16) 0.60799(16) 0.0377(9) Uani 1 1 d . . . F13 F 0.09798(18) 0.81231(15) 0.72207(17) 0.0364(9) Uani 1 1 d . . . F14 F 0.1307(2) 0.84798(17) 0.64143(18) 0.0471(10) Uani 1 1 d . . . F15 F 0.12188(18) 0.90577(15) 0.72016(18) 0.0379(9) Uani 1 1 d . . . F16 F 0.1581(2) 0.80293(16) 0.95862(18) 0.0433(10) Uani 1 1 d . . . F17 F 0.1093(2) 0.85190(16) 0.86539(19) 0.0460(10) Uani 1 1 d . . . F18 F 0.2056(2) 0.88688(16) 0.94508(18) 0.0432(10) Uani 1 1 d . . . F19 F 0.1147(2) -0.00803(17) 0.85567(18) 0.0469(10) Uani 1 1 d . . . F2 F 0.9288(2) 0.86971(19) 0.6016(2) 0.0569(12) Uani 1 1 d . . . F20 F 0.2002(2) -0.00075(19) 0.8114(2) 0.0601(12) Uani 1 1 d . . . F21 F 0.0962(2) 0.04816(19) 0.76842(19) 0.0575(12) Uani 1 1 d . . . F22 F 0.2172(2) 0.16000(16) 1.03339(18) 0.0451(10) Uani 1 1 d . . . F23 F 0.2258(2) 0.10358(17) 1.11862(17) 0.0438(10) Uani 1 1 d . . . F24 F 0.32143(19) 0.11609(16) 1.08750(16) 0.0392(9) Uani 1 1 d . . . F3 F 0.8755(2) 0.83749(16) 0.49977(18) 0.0452(10) Uani 1 1 d . . . F4 F 0.91677(19) 0.85309(16) 0.82067(17) 0.0407(10) Uani 1 1 d . . . F5 F 0.92133(18) 0.91527(16) 0.74389(17) 0.0362(9) Uani 1 1 d . . . F6 F 0.94291(18) 0.82202(16) 0.73474(17) 0.0360(9) Uani 1 1 d . . . F7 F 0.1302(2) 0.96983(17) 0.37247(19) 0.0478(10) Uani 1 1 d . . . F8 F 0.1252(2) 0.93288(16) 0.27657(18) 0.0443(10) Uani 1 1 d . . . F9 F 0.2156(2) 0.99195(16) 0.33150(18) 0.0448(10) Uani 1 1 d . . . H1 H -0.1443 0.3866 0.7321 0.025 Uiso 1 1 calc R . . H11 H -0.0829 0.5889 1 0.025 Uiso 1 1 calc R . . H12 H -0.0036 0.5966 1.1117 0.027 Uiso 1 1 calc R . . H13 H 0.1263 0.5814 1.1435 0.03 Uiso 1 1 calc R . . H14 H 0.1798 0.5566 1.0633 0.028 Uiso 1 1 calc R . . H16 H 0.1597 0.5383 0.9404 0.026 Uiso 1 1 calc R . . H17 H -0.1297 0.5605 0.574 0.028 Uiso 1 1 calc R . . H19 H -0.1505 0.5833 0.4515 0.028 Uiso 1 1 calc R . . H20 H -0.0971 0.5979 0.3681 0.029 Uiso 1 1 calc R . . H21 H 0.0346 0.594 0.3956 0.028 Uiso 1 1 calc R . . H22 H 0.1146 0.5739 0.5061 0.027 Uiso 1 1 calc R . . H24 H 0.1268 0.5511 0.6277 0.025 Uiso 1 1 calc R . . H25 H -0.1381 0.7145 0.8081 0.025 Uiso 1 1 calc R . . H27 H -0.152 0.753 0.9159 0.033 Uiso 1 1 calc R . . H28 H -0.0949 0.774 1.0301 0.037 Uiso 1 1 calc R . . H29 H 0.0326 0.749 1.0879 0.037 Uiso 1 1 calc R . . H3 H -0.1697 0.2774 0.7449 0.034 Uiso 1 1 calc R . . H30 H 0.1067 0.7128 1.0301 0.029 Uiso 1 1 calc R . . H32 H 0.1147 0.6833 0.9166 0.026 Uiso 1 1 calc R . . H33 H -0.09 0.7184 0.5404 0.027 Uiso 1 1 calc R . . H35 H -0.0667 0.7417 0.4306 0.028 Uiso 1 1 calc R . . H36 H 0.0202 0.7535 0.3768 0.032 Uiso 1 1 calc R . . H37 H 0.1497 0.7404 0.4361 0.029 Uiso 1 1 calc R . . H38 H 0.1939 0.7159 0.5506 0.028 Uiso 1 1 calc R . . H4 H -0.1218 0.1822 0.7685 0.037 Uiso 1 1 calc R . . H40 H 0.1626 0.6923 0.6554 0.028 Uiso 1 1 calc R . . H41 H -0.2486 0.4991 0.7137 0.029 Uiso 1 1 calc R . . H43 H -0.3875 0.4774 0.6604 0.035 Uiso 1 1 calc R . . H44 H -0.5047 0.5085 0.5859 0.039 Uiso 1 1 calc R . . H45 H -0.5168 0.5974 0.5239 0.042 Uiso 1 1 calc R . . H46 H -0.4119 0.6558 0.5358 0.036 Uiso 1 1 calc R . . H48 H -0.2719 0.6722 0.5939 0.028 Uiso 1 1 calc R . . H49 H 0.2775 0.4722 0.847 0.029 Uiso 1 1 calc R . . H5 H 0.0058 0.1626 0.7926 0.042 Uiso 1 1 calc R . . H51 H 0.4193 0.4734 0.9103 0.034 Uiso 1 1 calc R . . H52 H 0.532 0.5261 0.9376 0.038 Uiso 1 1 calc R . . H53 H 0.5322 0.6266 0.9057 0.042 Uiso 1 1 calc R . . H54 H 0.4192 0.6749 0.8463 0.032 Uiso 1 1 calc R . . H56 H 0.2761 0.6715 0.8006 0.027 Uiso 1 1 calc R . . H6 H 0.0886 0.24 0.7929 0.037 Uiso 1 1 calc R . . H8 H 0.1059 0.3513 0.777 0.026 Uiso 1 1 calc R . . H9 H -0.0951 0.5693 0.8775 0.028 Uiso 1 1 calc R . . N1 N -0.0475(2) 0.4234(2) 0.7428(2) 0.0220(11) Uani 1 1 d . . . N10 N 0.0629(2) 0.6880(2) 0.6615(2) 0.0218(11) Uani 1 1 d . . . N11 N -0.1939(2) 0.5656(2) 0.6936(2) 0.0227(11) Uani 1 1 d . . . N12 N -0.2013(3) 0.6191(2) 0.6581(2) 0.0236(12) Uani 1 1 d . . . N13 N 0.2144(3) 0.5408(2) 0.8091(2) 0.0224(11) Uani 1 1 d . . . N14 N 0.2139(2) 0.6013(2) 0.7972(2) 0.0225(11) Uani 1 1 d . . . N15 N 0.7870(2) 0.8663(2) 0.6334(2) 0.0244(12) Uani 1 1 d . . . N16 N 0.2714(3) 0.9084(2) 0.4537(2) 0.0250(12) Uani 1 1 d . . . N17 N 0.2503(2) 0.8463(2) 0.8331(2) 0.0238(12) Uani 1 1 d . . . N18 N 0.2424(2) 0.0618(2) 0.9482(2) 0.0256(12) Uani 1 1 d . . . N2 N 0.0285(2) 0.4122(2) 0.7567(2) 0.0201(11) Uani 1 1 d . . . N3 N -0.0138(2) 0.5481(2) 0.8456(2) 0.0223(11) Uani 1 1 d . . . N4 N 0.0638(3) 0.5382(2) 0.8646(2) 0.0238(12) Uani 1 1 d . . . N5 N -0.0330(3) 0.5476(2) 0.6464(2) 0.0230(12) Uani 1 1 d . . . N6 N 0.0449(2) 0.5444(2) 0.6626(2) 0.0212(11) Uani 1 1 d . . . N7 N -0.0453(2) 0.6891(2) 0.7973(2) 0.0222(11) Uani 1 1 d . . . N8 N 0.0320(2) 0.6798(2) 0.8296(2) 0.0202(11) Uani 1 1 d . . . N9 N -0.0141(2) 0.6961(2) 0.6264(2) 0.0203(11) Uani 1 1 d . . . O1 O 0.7273(2) 0.82786(19) 0.5174(2) 0.0389(12) Uani 1 1 d . . . O10 O 0.2554(2) 0.77753(18) 0.7393(2) 0.0330(11) Uani 1 1 d . . . O11 O 0.3025(2) 0.78699(19) 0.9378(2) 0.0378(11) Uani 1 1 d . . . O12 O 0.1939(2) 0.74566(17) 0.8471(2) 0.0279(10) Uani 1 1 d . . . O13 O 0.2365(3) 0.1200(2) 0.8488(2) 0.0531(14) Uani 1 1 d . . . O14 O 0.1272(2) 0.1254(2) 0.8857(2) 0.0445(12) Uani 1 1 d . . . O15 O 0.2646(2) -0.00171(19) 1.0472(2) 0.0363(11) Uani 1 1 d . . . O16 O 0.1382(2) 0.04031(19) 0.99517(19) 0.0334(11) Uani 1 1 d . . . O2 O 0.8266(2) 0.76671(17) 0.5972(2) 0.0307(10) Uani 1 1 d . . . O3 O 0.7649(2) 0.89162(18) 0.73676(19) 0.0311(10) Uani 1 1 d . . . O4 O 0.7887(2) 0.78685(18) 0.7188(2) 0.0330(11) Uani 1 1 d . . . O5 O 0.1733(2) 0.83822(18) 0.37616(19) 0.0364(11) Uani 1 1 d . . . O6 O 0.2792(2) 0.87514(19) 0.3462(2) 0.0396(12) Uani 1 1 d . . . O7 O 0.1664(2) 0.88857(19) 0.5015(2) 0.0363(11) Uani 1 1 d . . . O8 O 0.2808(3) 0.94471(19) 0.5662(2) 0.0415(12) Uani 1 1 d . . . O9 O 0.2804(2) 0.88542(18) 0.7379(2) 0.0314(10) Uani 1 1 d . . . S1 S 0.79418(8) 0.82402(7) 0.57568(8) 0.0267(4) Uani 1 1 d . . . S2 S 0.80037(8) 0.84803(7) 0.70833(8) 0.0261(4) Uani 1 1 d . . . S3 S 0.22694(9) 0.88382(7) 0.38082(8) 0.0274(4) Uani 1 1 d . . . S4 S 0.24444(9) 0.90045(7) 0.51682(8) 0.0285(4) Uani 1 1 d . . . S5 S 0.24221(8) 0.83735(7) 0.75672(8) 0.0259(4) Uani 1 1 d . . . S6 S 0.23634(8) 0.79644(7) 0.87985(8) 0.0249(4) Uani 1 1 d . . . S7 S 0.18964(9) 0.09296(8) 0.88074(8) 0.0324(4) Uani 1 1 d . . . S8 S 0.21715(8) 0.04472(7) 1.00922(8) 0.0254(4) 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 0.0201(2) 0.0364(3) 0.0208(3) 0.0037(2) 0.0066(2) 0.0048(2) Ag2 0.0185(2) 0.0357(3) 0.0254(3) -0.0011(2) 0.0079(2) -0.0044(2) Ag3 0.0176(2) 0.0318(3) 0.0225(3) -0.0024(2) 0.0068(2) -0.0018(2) Ag4 0.0179(2) 0.0308(3) 0.0226(3) -0.0005(2) 0.0065(2) 0.0025(2) C1 0.014(3) 0.032(4) 0.015(3) -0.003(3) 0.004(3) 0.001(3) C10 0.018(3) 0.016(3) 0.020(3) -0.003(3) 0.005(3) -0.002(3) C11 0.018(3) 0.020(3) 0.025(4) 0.001(3) 0.008(3) 0.000(3) C12 0.029(3) 0.020(3) 0.019(4) -0.002(3) 0.009(3) -0.008(3) C13 0.026(3) 0.026(4) 0.019(4) 0.001(3) 0.003(3) -0.001(3) C14 0.022(3) 0.021(4) 0.027(4) 0.001(3) 0.008(3) -0.007(3) C15 0.019(3) 0.019(3) 0.022(4) 0.003(3) 0.006(3) -0.001(3) C16 0.017(3) 0.017(3) 0.029(4) 0.000(3) 0.005(3) -0.005(3) C17 0.022(3) 0.021(3) 0.027(4) 0.002(3) 0.009(3) 0.000(3) C18 0.024(3) 0.017(3) 0.021(4) -0.001(3) 0.010(3) -0.002(3) C19 0.020(3) 0.026(4) 0.022(4) -0.003(3) 0.005(3) 0.001(3) C2 0.022(3) 0.034(4) 0.008(3) -0.003(3) 0.004(3) 0.003(3) C20 0.030(4) 0.022(4) 0.018(3) 0.002(3) 0.006(3) 0.003(3) C21 0.024(3) 0.023(4) 0.026(4) 0.001(3) 0.014(3) -0.002(3) C22 0.021(3) 0.020(3) 0.027(4) 0.002(3) 0.010(3) 0.002(3) C23 0.022(3) 0.015(3) 0.021(3) -0.003(3) 0.006(3) 0.000(3) C24 0.017(3) 0.024(3) 0.022(4) -0.003(3) 0.008(3) -0.002(3) C25 0.018(3) 0.024(4) 0.022(4) 0.001(3) 0.008(3) 0.001(3) C26 0.026(3) 0.021(4) 0.027(4) 0.002(3) 0.013(3) -0.001(3) C27 0.027(4) 0.028(4) 0.031(4) 0.004(3) 0.015(3) 0.005(3) C28 0.034(4) 0.035(4) 0.031(4) -0.006(3) 0.020(3) -0.003(3) C29 0.038(4) 0.029(4) 0.026(4) -0.004(3) 0.013(3) -0.011(3) C3 0.021(3) 0.037(4) 0.022(4) -0.007(3) 0.002(3) -0.005(3) C30 0.027(3) 0.024(4) 0.022(4) 0.002(3) 0.008(3) -0.003(3) C31 0.019(3) 0.021(3) 0.025(4) 0.000(3) 0.009(3) -0.006(3) C32 0.019(3) 0.027(4) 0.021(4) 0.004(3) 0.008(3) 0.000(3) C33 0.016(3) 0.019(3) 0.032(4) -0.001(3) 0.007(3) 0.005(3) C34 0.018(3) 0.017(3) 0.022(4) -0.001(3) 0.006(3) 0.001(2) C35 0.021(3) 0.025(4) 0.020(4) 0.001(3) 0.001(3) 0.001(3) C36 0.032(4) 0.026(4) 0.023(4) 0.007(3) 0.012(3) 0.005(3) C37 0.026(3) 0.022(4) 0.028(4) 0.003(3) 0.014(3) 0.000(3) C38 0.016(3) 0.026(4) 0.027(4) -0.002(3) 0.005(3) -0.006(3) C39 0.022(3) 0.013(3) 0.030(4) 0.000(3) 0.009(3) -0.003(3) C4 0.039(4) 0.027(4) 0.019(4) -0.004(3) 0.002(3) -0.008(3) C40 0.015(3) 0.022(4) 0.029(4) -0.002(3) 0.004(3) -0.001(3) C41 0.029(4) 0.027(4) 0.019(4) 0.003(3) 0.010(3) -0.002(3) C42 0.022(3) 0.025(4) 0.022(4) -0.007(3) 0.011(3) -0.002(3) C43 0.024(3) 0.029(4) 0.037(4) 0.001(3) 0.013(3) 0.003(3) C44 0.022(3) 0.037(4) 0.041(4) -0.002(3) 0.013(3) -0.007(3) C45 0.018(3) 0.048(5) 0.037(4) 0.006(4) 0.008(3) 0.003(3) C46 0.025(4) 0.030(4) 0.037(4) 0.008(3) 0.013(3) 0.004(3) C47 0.016(3) 0.028(4) 0.024(4) -0.003(3) 0.009(3) 0.004(3) C48 0.025(3) 0.024(4) 0.021(4) 0.005(3) 0.009(3) 0.002(3) C49 0.027(4) 0.028(4) 0.017(3) 0.002(3) 0.009(3) 0.005(3) C5 0.046(4) 0.031(4) 0.022(4) -0.004(3) 0.005(3) -0.001(3) C50 0.018(3) 0.028(4) 0.021(4) -0.003(3) 0.009(3) 0.002(3) C51 0.028(4) 0.032(4) 0.026(4) 0.003(3) 0.009(3) 0.004(3) C52 0.017(3) 0.048(5) 0.026(4) -0.001(3) 0.002(3) 0.010(3) C53 0.018(3) 0.043(5) 0.040(4) -0.011(4) 0.006(3) -0.004(3) C54 0.023(3) 0.028(4) 0.029(4) -0.011(3) 0.009(3) -0.003(3) C55 0.022(3) 0.024(4) 0.021(4) -0.011(3) 0.009(3) -0.003(3) C56 0.022(3) 0.022(4) 0.026(4) 0.000(3) 0.010(3) -0.002(3) C57 0.049(5) 0.036(5) 0.036(5) -0.008(4) 0.023(4) -0.003(4) C58 0.031(4) 0.022(4) 0.028(4) 0.005(3) 0.009(3) 0.006(3) C59 0.028(4) 0.035(4) 0.026(4) 0.000(3) 0.009(3) -0.005(3) C6 0.033(4) 0.041(4) 0.012(4) -0.004(3) 0.000(3) 0.010(3) C60 0.023(3) 0.040(4) 0.028(4) -0.002(3) 0.012(3) -0.009(3) C61 0.033(4) 0.028(4) 0.027(4) -0.003(3) 0.012(3) 0.005(3) C62 0.029(4) 0.027(4) 0.030(4) -0.004(3) 0.011(3) -0.012(3) C63 0.035(4) 0.054(5) 0.023(4) -0.002(4) 0.010(3) -0.007(4) C64 0.027(4) 0.040(4) 0.030(4) 0.006(3) 0.015(3) 0.007(3) C7 0.028(3) 0.031(4) 0.006(3) -0.002(3) 0.006(3) 0.003(3) C8 0.020(3) 0.037(4) 0.008(3) 0.000(3) 0.006(3) 0.004(3) C9 0.018(3) 0.022(4) 0.030(4) -0.002(3) 0.008(3) -0.006(3) F1 0.093(3) 0.037(3) 0.059(3) 0.006(2) 0.051(3) 0.003(2) F10 0.0221(19) 0.053(3) 0.030(2) 0.0027(18) 0.0042(17) -0.0077(17) F11 0.0278(19) 0.033(2) 0.027(2) -0.0031(17) 0.0105(17) -0.0017(16) F12 0.038(2) 0.055(3) 0.023(2) 0.0011(18) 0.0149(18) -0.0096(18) F13 0.026(2) 0.039(2) 0.041(2) -0.0043(19) 0.0081(18) -0.0084(17) F14 0.044(2) 0.067(3) 0.025(2) -0.002(2) 0.0065(19) 0.005(2) F15 0.031(2) 0.033(2) 0.044(2) 0.0004(18) 0.0071(19) 0.0068(17) F16 0.060(3) 0.040(2) 0.045(2) -0.0056(19) 0.037(2) -0.0162(19) F17 0.030(2) 0.053(3) 0.055(3) -0.006(2) 0.016(2) 0.0080(19) F18 0.056(3) 0.037(2) 0.048(3) -0.015(2) 0.032(2) -0.016(2) F19 0.054(3) 0.050(3) 0.036(2) 0.000(2) 0.014(2) -0.024(2) F2 0.033(2) 0.092(3) 0.046(3) -0.005(2) 0.014(2) -0.024(2) F20 0.063(3) 0.071(3) 0.053(3) -0.027(2) 0.028(2) -0.009(2) F21 0.063(3) 0.074(3) 0.023(2) 0.005(2) 0.000(2) -0.022(2) F22 0.056(3) 0.041(3) 0.037(2) -0.0037(19) 0.015(2) 0.012(2) F23 0.043(2) 0.067(3) 0.026(2) -0.005(2) 0.0185(19) -0.003(2) F24 0.030(2) 0.061(3) 0.025(2) -0.0083(19) 0.0065(17) -0.0113(19) F3 0.056(3) 0.049(3) 0.042(2) -0.003(2) 0.031(2) 0.004(2) F4 0.039(2) 0.056(3) 0.024(2) 0.0022(19) 0.0066(18) -0.0004(19) F5 0.033(2) 0.036(2) 0.036(2) 0.0027(18) 0.0076(18) -0.0041(17) F6 0.027(2) 0.041(2) 0.037(2) -0.0024(19) 0.0073(17) 0.0067(17) F7 0.045(2) 0.056(3) 0.049(3) 0.011(2) 0.024(2) 0.020(2) F8 0.044(2) 0.052(3) 0.025(2) 0.0065(19) -0.0029(19) 0.001(2) F9 0.057(3) 0.038(2) 0.044(3) 0.0062(19) 0.022(2) -0.010(2) N1 0.015(2) 0.029(3) 0.018(3) 0.000(2) 0.000(2) 0.001(2) N10 0.017(3) 0.025(3) 0.023(3) -0.004(2) 0.006(2) -0.007(2) N11 0.019(3) 0.027(3) 0.023(3) -0.001(2) 0.010(2) 0.000(2) N12 0.021(3) 0.025(3) 0.026(3) -0.001(2) 0.009(2) -0.002(2) N13 0.021(3) 0.025(3) 0.020(3) -0.001(2) 0.006(2) 0.002(2) N14 0.020(3) 0.028(3) 0.020(3) -0.004(2) 0.007(2) 0.000(2) N15 0.024(3) 0.027(3) 0.021(3) 0.002(2) 0.007(2) 0.004(2) N16 0.023(3) 0.030(3) 0.021(3) 0.002(2) 0.007(2) -0.002(2) N17 0.023(3) 0.025(3) 0.023(3) -0.003(2) 0.007(2) -0.004(2) N18 0.019(3) 0.037(3) 0.022(3) -0.002(2) 0.008(2) -0.002(2) N2 0.016(3) 0.029(3) 0.017(3) 0.004(2) 0.008(2) 0.006(2) N3 0.019(3) 0.029(3) 0.019(3) 0.001(2) 0.008(2) -0.002(2) N4 0.019(3) 0.028(3) 0.027(3) -0.001(2) 0.011(2) 0.000(2) N5 0.021(3) 0.029(3) 0.021(3) 0.000(2) 0.009(2) -0.001(2) N6 0.019(3) 0.027(3) 0.017(3) -0.002(2) 0.006(2) -0.002(2) N7 0.017(3) 0.022(3) 0.026(3) 0.000(2) 0.006(2) 0.001(2) N8 0.018(3) 0.024(3) 0.019(3) 0.001(2) 0.006(2) -0.001(2) N9 0.017(3) 0.026(3) 0.018(3) -0.005(2) 0.005(2) 0.001(2) O1 0.025(2) 0.052(3) 0.032(3) -0.013(2) 0.000(2) 0.007(2) O10 0.037(3) 0.034(3) 0.032(3) 0.001(2) 0.018(2) 0.006(2) O11 0.026(2) 0.044(3) 0.034(3) 0.012(2) -0.001(2) -0.003(2) O12 0.025(2) 0.029(3) 0.033(3) -0.001(2) 0.015(2) -0.0027(19) O13 0.063(3) 0.069(4) 0.026(3) -0.001(3) 0.014(3) -0.034(3) O14 0.049(3) 0.047(3) 0.030(3) 0.009(2) 0.004(2) 0.021(2) O15 0.032(3) 0.040(3) 0.033(3) 0.007(2) 0.007(2) 0.013(2) O16 0.019(2) 0.059(3) 0.022(2) 0.004(2) 0.007(2) -0.001(2) O2 0.033(2) 0.029(3) 0.033(3) -0.002(2) 0.016(2) 0.004(2) O3 0.027(2) 0.044(3) 0.025(2) 0.003(2) 0.011(2) 0.008(2) O4 0.029(2) 0.036(3) 0.032(3) 0.008(2) 0.008(2) -0.003(2) O5 0.050(3) 0.032(3) 0.020(2) 0.001(2) 0.002(2) -0.017(2) O6 0.035(3) 0.052(3) 0.035(3) 0.000(2) 0.016(2) 0.009(2) O7 0.025(2) 0.047(3) 0.040(3) 0.003(2) 0.016(2) 0.001(2) O8 0.060(3) 0.037(3) 0.032(3) -0.015(2) 0.022(2) -0.014(2) O9 0.028(2) 0.036(3) 0.035(3) 0.001(2) 0.016(2) -0.003(2) S1 0.0221(8) 0.0297(10) 0.0280(10) -0.0027(8) 0.0085(7) 0.0029(7) S2 0.0218(8) 0.0328(10) 0.0234(9) 0.0043(8) 0.0078(7) 0.0042(7) S3 0.0282(9) 0.0318(10) 0.0216(9) 0.0002(8) 0.0082(7) -0.0007(7) S4 0.0287(9) 0.0328(10) 0.0272(10) -0.0050(8) 0.0139(8) -0.0066(7) S5 0.0234(8) 0.0311(10) 0.0250(9) -0.0009(7) 0.0107(7) -0.0003(7) S6 0.0202(8) 0.0273(9) 0.0267(9) 0.0000(7) 0.0077(7) -0.0021(7) S7 0.0373(10) 0.0370(10) 0.0224(10) -0.0002(8) 0.0098(8) -0.0065(8) S8 0.0191(8) 0.0335(10) 0.0233(9) 0.0026(7) 0.0070(7) 0.0033(7) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 Ag2 3.1819(7) . ? Ag1 N1 2.390(5) . ? Ag1 N11 2.254(4) . ? Ag1 N3 2.246(5) . ? Ag1 N5 2.280(5) . ? Ag2 N13 2.236(5) . ? Ag2 N2 2.266(5) . ? Ag2 N4 2.422(5) . ? Ag2 N6 2.433(4) . ? Ag3 Ag1 3.3723(7) . ? Ag3 N12 2.263(4) . ? Ag3 N7 2.296(5) . ? Ag3 N9 2.234(4) . ? Ag4 N10 2.279(5) . ? Ag4 N14 2.247(4) . ? Ag4 N8 2.226(4) . ? C1 C2 1.413(8) . ? C1 H1 0.95 . ? C1 N1 1.304(7) . ? C10 C15 1.404(7) . ? C11 C10 1.404(7) . ? C11 C12 1.345(7) . ? C11 H11 0.95 . ? C12 H12 0.95 . ? C13 C12 1.391(7) . ? C13 C14 1.354(8) . ? C13 H13 0.95 . ? C14 C15 1.392(7) . ? C14 H14 0.95 . ? C16 C15 1.409(8) . ? C16 H16 0.95 . ? C17 H17 0.95 . ? C18 C17 1.411(7) . ? C18 C19 1.403(7) . ? C18 C23 1.402(7) . ? C19 H19 0.95 . ? C2 C3 1.399(8) . ? C2 C7 1.389(7) . ? C20 C19 1.373(7) . ? C20 C21 1.404(7) . ? C20 H20 0.95 . ? C21 H21 0.95 . ? C22 C21 1.361(7) . ? C22 C23 1.401(7) . ? C22 H22 0.95 . ? C24 C23 1.418(7) . ? C24 H24 0.95 . ? C25 C26 1.406(8) . ? C25 H25 0.95 . ? C26 C27 1.387(7) . ? C26 C31 1.406(7) . ? C27 H27 0.95 . ? C28 C27 1.346(8) . ? C28 H28 0.95 . ? C29 C28 1.404(8) . ? C29 H29 0.95 . ? C3 H3 0.95 . ? C30 C29 1.341(8) . ? C30 H30 0.95 . ? C31 C30 1.398(8) . ? C32 C31 1.417(7) . ? C32 H32 0.95 . ? C33 H33 0.95 . ? C34 C33 1.426(7) . ? C34 C35 1.400(7) . ? C34 C39 1.402(7) . ? C35 C36 1.358(7) . ? C35 H35 0.95 . ? C36 C37 1.393(7) . ? C36 H36 0.95 . ? C37 H37 0.95 . ? C38 C37 1.358(7) . ? C38 H38 0.95 . ? C39 C38 1.398(7) . ? C39 C40 1.408(8) . ? C4 C3 1.344(8) . ? C4 H4 0.95 . ? C40 H40 0.95 . ? C41 C42 1.404(7) . ? C41 H41 0.95 . ? C42 C43 1.397(8) . ? C43 H43 0.95 . ? C44 C43 1.361(8) . ? C44 C45 1.394(8) . ? C44 H44 0.95 . ? C45 C46 1.355(8) . ? C45 H45 0.95 . ? C46 H46 0.95 . ? C47 C42 1.395(8) . ? C47 C46 1.391(7) . ? C47 C48 1.410(7) . ? C48 H48 0.95 . ? C49 C50 1.412(7) . ? C49 H49 0.95 . ? C5 C4 1.378(8) . ? C5 C6 1.367(8) . ? C5 H5 0.95 . ? C50 C51 1.393(7) . ? C51 H51 0.95 . ? C52 C51 1.364(8) . ? C52 C53 1.394(8) . ? C52 H52 0.95 . ? C53 H53 0.95 . ? C54 C53 1.363(8) . ? C54 H54 0.95 . ? C55 C50 1.393(8) . ? C55 C54 1.396(7) . ? C56 C55 1.424(7) . ? C56 H56 0.95 . ? C56 N14 1.300(6) . ? C6 H6 0.95 . ? C63 F20 1.331(7) . ? C7 C6 1.399(8) . ? C7 C8 1.418(8) . ? C8 H8 0.95 . ? C9 C10 1.410(7) . ? C9 H9 0.95 . ? F1 C57 1.315(7) . ? F10 C60 1.327(6) . ? F11 C60 1.315(6) . ? F12 C60 1.334(6) . ? F13 C61 1.315(7) . ? F14 C61 1.328(6) . ? F15 C61 1.320(6) . ? F16 C62 1.320(6) . ? F17 C62 1.313(7) . ? F18 C62 1.314(6) . ? F19 C63 1.310(7) . ? F2 C57 1.308(7) . ? F21 C63 1.320(7) . ? F22 C64 1.317(7) . ? F23 C64 1.321(6) . ? F24 C64 1.324(6) . ? F3 C57 1.325(7) . ? F4 C58 1.329(6) . ? F5 C58 1.308(6) . ? F6 C58 1.321(6) . ? F7 C59 1.314(7) . ? F8 C59 1.331(7) . ? F9 C59 1.313(6) . ? N10 C40 1.297(7) . ? N11 C41 1.301(7) . ? N12 C48 1.291(6) . ? N12 N11 1.385(6) . ? N13 C49 1.293(7) . ? N13 N14 1.368(6) . ? N2 C8 1.293(7) . ? N2 N1 1.377(6) . ? N3 C9 1.293(7) . ? N4 C16 1.303(7) . ? N4 N3 1.388(6) . ? N5 C17 1.295(7) . ? N6 C24 1.296(6) . ? N6 N5 1.384(6) . ? N7 C25 1.290(6) . ? N7 N8 1.385(6) . ? N8 C32 1.301(7) . ? N9 C33 1.291(7) . ? N9 N10 1.385(6) . ? S1 C57 1.814(7) . ? S1 N15 1.574(5) . ? S1 O1 1.412(4) . ? S1 O2 1.417(4) . ? S2 C58 1.823(6) . ? S2 N15 1.551(5) . ? S2 O3 1.422(4) . ? S2 O4 1.409(4) . ? S3 C59 1.812(6) . ? S3 N16 1.556(5) . ? S3 O5 1.410(4) . ? S3 O6 1.424(4) . ? S4 C60 1.815(7) . ? S4 N16 1.584(5) . ? S4 O7 1.412(4) . ? S4 O8 1.417(4) . ? S5 C61 1.820(6) . ? S5 N17 1.563(5) . ? S5 O10 1.425(4) . ? S5 O9 1.420(4) . ? S6 C62 1.824(6) . ? S6 N17 1.561(5) . ? S6 O11 1.413(4) . ? S6 O12 1.413(4) . ? S7 C63 1.810(7) . ? S7 N18 1.571(5) . ? S7 O13 1.415(4) . ? S7 O14 1.414(4) . ? S8 C64 1.819(7) . ? S8 N18 1.558(5) . ? S8 O15 1.413(4) . ? S8 O16 1.412(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 Ag2 Ag1 Ag3 105.859(17) . . ? C1 N1 Ag1 129.3(4) . . ? C1 N1 N2 118.6(5) . . ? C10 C11 H11 120.6 . . ? C10 C15 C16 115.9(5) . . ? C10 C9 H9 117.9 . . ? C11 C10 C9 124.2(5) . . ? C11 C12 C13 121.8(6) . . ? C11 C12 H12 119.1 . . ? C12 C11 C10 118.8(5) . . ? C12 C11 H11 120.6 . . ? C12 C13 H13 119.5 . . ? C13 C12 H12 119.1 . . ? C13 C14 C15 118.6(5) . . ? C13 C14 H14 120.7 . . ? C14 C13 C12 121.0(6) . . ? C14 C13 H13 119.5 . . ? C14 C15 C10 120.7(5) . . ? C14 C15 C16 123.5(5) . . ? C15 C10 C11 119.1(5) . . ? C15 C10 C9 116.7(5) . . ? C15 C14 H14 120.7 . . ? C15 C16 H16 117.6 . . ? C16 N4 Ag2 127.0(4) . . ? C16 N4 N3 118.8(5) . . ? C17 N5 Ag1 125.0(4) . . ? C17 N5 N6 119.5(5) . . ? C18 C17 H17 118.1 . . ? C18 C19 H19 120.5 . . ? C18 C23 C24 115.5(5) . . ? C19 C18 C17 123.1(5) . . ? C19 C20 C21 120.9(5) . . ? C19 C20 H20 119.5 . . ? C2 C1 H1 117.5 . . ? C2 C3 H3 120.4 . . ? C2 C7 C6 119.5(6) . . ? C2 C7 C8 115.8(5) . . ? C20 C19 C18 118.9(5) . . ? C20 C19 H19 120.5 . . ? C20 C21 H21 119.5 . . ? C21 C20 H20 119.5 . . ? C21 C22 C23 118.9(5) . . ? C21 C22 H22 120.6 . . ? C22 C21 C20 121.0(5) . . ? C22 C21 H21 119.5 . . ? C22 C23 C18 120.6(5) . . ? C22 C23 C24 123.9(5) . . ? C23 C18 C17 117.2(5) . . ? C23 C18 C19 119.7(5) . . ? C23 C22 H22 120.6 . . ? C23 C24 H24 117.7 . . ? C24 N6 Ag2 130.1(4) . . ? C24 N6 N5 119.3(5) . . ? C25 C26 C31 116.2(5) . . ? C25 N7 Ag3 123.9(4) . . ? C25 N7 N8 119.7(5) . . ? C26 C25 H25 117.5 . . ? C26 C27 H27 120.1 . . ? C26 C31 C32 115.8(5) . . ? C27 C26 C25 124.7(5) . . ? C27 C26 C31 119.1(6) . . ? C27 C28 C29 120.6(6) . . ? C27 C28 H28 119.7 . . ? C28 C27 C26 119.8(6) . . ? C28 C27 H27 120.1 . . ? C28 C29 H29 119.3 . . ? C29 C28 H28 119.7 . . ? C29 C30 C31 118.6(6) . . ? C29 C30 H30 120.7 . . ? C3 C2 C1 123.9(5) . . ? C3 C4 C5 121.9(6) . . ? C3 C4 H4 119 . . ? C30 C29 C28 121.4(6) . . ? C30 C29 H29 119.3 . . ? C30 C31 C26 120.4(5) . . ? C30 C31 C32 123.9(5) . . ? C31 C30 H30 120.7 . . ? C31 C32 H32 117.5 . . ? C32 N8 Ag4 121.7(4) . . ? C32 N8 N7 118.4(5) . . ? C33 N9 Ag3 123.5(4) . . ? C33 N9 N10 119.2(5) . . ? C34 C33 H33 117.7 . . ? C34 C35 H35 120.4 . . ? C34 C39 C40 115.8(5) . . ? C35 C34 C33 124.2(5) . . ? C35 C34 C39 119.6(5) . . ? C35 C36 C37 121.3(6) . . ? C35 C36 H36 119.4 . . ? C36 C35 C34 119.2(5) . . ? C36 C35 H35 120.4 . . ? C36 C37 H37 119.8 . . ? C37 C36 H36 119.4 . . ? C37 C38 C39 119.7(5) . . ? C37 C38 H38 120.1 . . ? C38 C37 C36 120.5(5) . . ? C38 C37 H37 119.8 . . ? C38 C39 C34 119.7(5) . . ? C38 C39 C40 124.5(5) . . ? C39 C34 C33 116.1(5) . . ? C39 C38 H38 120.1 . . ? C39 C40 H40 117.4 . . ? C4 C3 C2 119.1(6) . . ? C4 C3 H3 120.4 . . ? C4 C5 H5 119.9 . . ? C40 N10 Ag4 121.6(4) . . ? C40 N10 N9 119.0(5) . . ? C41 N11 Ag1 124.3(4) . . ? C41 N11 N12 118.8(5) . . ? C42 C41 H41 117.5 . . ? C42 C43 H43 120.6 . . ? C42 C47 C48 116.4(5) . . ? C43 C42 C41 123.7(6) . . ? C43 C44 C45 121.0(6) . . ? C43 C44 H44 119.5 . . ? C44 C43 C42 118.7(6) . . ? C44 C43 H43 120.6 . . ? C44 C45 H45 119.7 . . ? C45 C44 H44 119.5 . . ? C45 C46 C47 119.9(6) . . ? C45 C46 H46 120 . . ? C46 C45 C44 120.5(6) . . ? C46 C45 H45 119.7 . . ? C46 C47 C42 119.4(5) . . ? C46 C47 C48 124.3(6) . . ? C47 C42 C41 115.9(5) . . ? C47 C42 C43 120.4(5) . . ? C47 C46 H46 120 . . ? C47 C48 H48 117.5 . . ? C48 N12 Ag3 126.0(4) . . ? C48 N12 N11 118.8(5) . . ? C49 N13 Ag2 125.5(4) . . ? C49 N13 N14 119.1(5) . . ? C5 C4 H4 119 . . ? C5 C6 C7 119.4(6) . . ? C5 C6 H6 120.3 . . ? C50 C49 H49 117.5 . . ? C50 C51 H51 120.2 . . ? C50 C55 C54 120.2(5) . . ? C50 C55 C56 116.1(5) . . ? C51 C50 C49 124.5(6) . . ? C51 C52 C53 120.8(6) . . ? C51 C52 H52 119.6 . . ? C52 C51 C50 119.6(6) . . ? C52 C51 H51 120.2 . . ? C52 C53 H53 119.8 . . ? C53 C52 H52 119.6 . . ? C53 C54 C55 119.5(6) . . ? C53 C54 H54 120.3 . . ? C54 C53 C52 120.3(6) . . ? C54 C53 H53 119.8 . . ? C54 C55 C56 123.6(6) . . ? C55 C50 C49 116.0(5) . . ? C55 C50 C51 119.5(5) . . ? C55 C54 H54 120.3 . . ? C55 C56 H56 118.1 . . ? C56 N14 Ag4 121.9(4) . . ? C56 N14 N13 119.7(5) . . ? C6 C5 C4 120.2(6) . . ? C6 C5 H5 119.9 . . ? C6 C7 C8 124.7(6) . . ? C7 C2 C1 116.2(5) . . ? C7 C2 C3 119.9(6) . . ? C7 C6 H6 120.3 . . ? C7 C8 H8 117.4 . . ? C8 N2 Ag2 126.3(4) . . ? C8 N2 N1 119.2(5) . . ? C9 N3 Ag1 128.9(4) . . ? C9 N3 N4 119.5(5) . . ? F1 C57 F3 107.6(6) . . ? F1 C57 S1 110.8(5) . . ? F10 C60 F12 106.8(5) . . ? F10 C60 S4 111.1(4) . . ? F11 C60 F10 108.2(5) . . ? F11 C60 F12 108.2(5) . . ? F11 C60 S4 112.2(4) . . ? F12 C60 S4 110.1(4) . . ? F13 C61 F14 108.3(5) . . ? F13 C61 F15 108.0(5) . . ? F13 C61 S5 111.6(4) . . ? F14 C61 S5 109.6(4) . . ? F15 C61 F14 108.0(5) . . ? F15 C61 S5 111.3(4) . . ? F16 C62 S6 108.7(4) . . ? F17 C62 F16 108.5(5) . . ? F17 C62 F18 108.3(5) . . ? F17 C62 S6 111.6(4) . . ? F18 C62 F16 108.2(5) . . ? F18 C62 S6 111.4(4) . . ? F19 C63 F20 107.4(6) . . ? F19 C63 F21 108.7(5) . . ? F19 C63 S7 112.4(4) . . ? F2 C57 F1 108.6(6) . . ? F2 C57 F3 108.2(6) . . ? F2 C57 S1 111.9(5) . . ? F20 C63 S7 110.1(5) . . ? F21 C63 F20 107.7(5) . . ? F21 C63 S7 110.4(5) . . ? F22 C64 F23 108.4(5) . . ? F22 C64 F24 107.1(5) . . ? F22 C64 S8 112.0(4) . . ? F23 C64 F24 107.8(5) . . ? F23 C64 S8 110.3(4) . . ? F24 C64 S8 111.0(4) . . ? F3 C57 S1 109.8(5) . . ? F4 C58 S2 109.3(4) . . ? F5 C58 F4 108.8(5) . . ? F5 C58 F6 108.7(5) . . ? F5 C58 S2 111.4(4) . . ? F6 C58 F4 107.6(5) . . ? F6 C58 S2 110.8(4) . . ? F7 C59 F8 108.0(5) . . ? F7 C59 S3 111.9(4) . . ? F8 C59 S3 109.4(4) . . ? F9 C59 F7 108.2(5) . . ? F9 C59 F8 107.7(5) . . ? F9 C59 S3 111.5(4) . . ? N1 Ag1 Ag2 65.54(11) . . ? N1 Ag1 Ag3 161.95(11) . . ? N1 C1 C2 125.0(5) . . ? N1 C1 H1 117.5 . . ? N1 N2 Ag2 113.7(3) . . ? N10 C40 C39 125.3(5) . . ? N10 C40 H40 117.4 . . ? N10 N9 Ag3 117.1(3) . . ? N11 Ag1 Ag2 168.63(12) . . ? N11 Ag1 Ag3 63.65(12) . . ? N11 Ag1 N1 123.07(16) . . ? N11 Ag1 N5 101.97(17) . . ? N11 C41 C42 125.0(6) . . ? N11 C41 H41 117.5 . . ? N11 N12 Ag3 115.1(3) . . ? N12 Ag3 Ag1 63.14(12) . . ? N12 Ag3 N7 107.28(16) . . ? N12 C48 C47 125.0(5) . . ? N12 C48 H48 117.5 . . ? N12 N11 Ag1 114.6(3) . . ? N13 Ag2 Ag1 140.48(12) . . ? N13 Ag2 N2 150.10(17) . . ? N13 Ag2 N4 94.40(16) . . ? N13 Ag2 N6 99.25(16) . . ? N13 C49 C50 124.9(6) . . ? N13 C49 H49 117.5 . . ? N13 N14 Ag4 117.6(3) . . ? N14 Ag4 N10 112.47(16) . . ? N14 C56 C55 123.8(5) . . ? N14 C56 H56 118.1 . . ? N14 N13 Ag2 115.5(3) . . ? N15 S1 C57 100.4(3) . . ? N15 S2 C58 104.8(3) . . ? N16 S3 C59 102.4(3) . . ? N16 S4 C60 101.2(3) . . ? N17 S5 C61 105.1(3) . . ? N17 S6 C62 99.4(3) . . ? N18 S7 C63 102.6(3) . . ? N18 S8 C64 102.7(3) . . ? N2 Ag2 Ag1 68.82(11) . . ? N2 Ag2 N4 96.98(15) . . ? N2 Ag2 N6 100.44(15) . . ? N2 C8 C7 125.2(5) . . ? N2 C8 H8 117.4 . . ? N2 N1 Ag1 111.8(3) . . ? N3 Ag1 Ag2 70.85(11) . . ? N3 Ag1 Ag3 96.34(12) . . ? N3 Ag1 N1 95.49(16) . . ? N3 Ag1 N11 113.28(16) . . ? N3 Ag1 N5 127.23(16) . . ? N3 C9 C10 124.3(5) . . ? N3 C9 H9 117.9 . . ? N3 N4 Ag2 113.5(3) . . ? N4 Ag2 Ag1 64.04(11) . . ? N4 Ag2 N6 115.86(15) . . ? N4 C16 C15 124.7(5) . . ? N4 C16 H16 117.6 . . ? N4 N3 Ag1 111.4(3) . . ? N5 Ag1 Ag2 68.34(12) . . ? N5 Ag1 Ag3 65.26(12) . . ? N5 Ag1 N1 96.70(16) . . ? N5 C17 C18 123.9(5) . . ? N5 C17 H17 118.1 . . ? N5 N6 Ag2 108.5(3) . . ? N6 Ag2 Ag1 66.30(10) . . ? N6 C24 C23 124.6(5) . . ? N6 C24 H24 117.7 . . ? N6 N5 Ag1 115.4(3) . . ? N7 Ag3 Ag1 81.30(11) . . ? N7 C25 C26 124.9(5) . . ? N7 C25 H25 117.5 . . ? N7 N8 Ag4 119.9(3) . . ? N8 Ag4 N10 113.39(16) . . ? N8 Ag4 N14 133.30(16) . . ? N8 C32 C31 125.0(5) . . ? N8 C32 H32 117.5 . . ? N8 N7 Ag3 116.3(3) . . ? N9 Ag3 Ag1 112.49(12) . . ? N9 Ag3 N12 136.26(16) . . ? N9 Ag3 N7 115.15(16) . . ? N9 C33 C34 124.6(5) . . ? N9 C33 H33 117.7 . . ? N9 N10 Ag4 119.1(3) . . ? O1 S1 C57 103.6(3) . . ? O1 S1 N15 109.6(2) . . ? O1 S1 O2 118.8(3) . . ? O10 S5 C61 104.8(3) . . ? O10 S5 N17 114.7(3) . . ? O11 S6 C62 103.6(3) . . ? O11 S6 N17 110.6(3) . . ? O11 S6 O12 118.2(3) . . ? O12 S6 C62 104.9(3) . . ? O12 S6 N17 117.1(3) . . ? O13 S7 C63 104.2(3) . . ? O13 S7 N18 108.2(3) . . ? O14 S7 C63 104.5(3) . . ? O14 S7 N18 115.9(3) . . ? O14 S7 O13 119.3(3) . . ? O15 S8 C64 103.5(3) . . ? O15 S8 N18 108.9(3) . . ? O16 S8 C64 104.4(3) . . ? O16 S8 N18 116.7(2) . . ? O16 S8 O15 118.4(3) . . ? O2 S1 C57 105.9(3) . . ? O2 S1 N15 116.0(3) . . ? O3 S2 C58 103.3(3) . . ? O3 S2 N15 108.2(2) . . ? O4 S2 C58 105.1(3) . . ? O4 S2 N15 115.6(3) . . ? O4 S2 O3 118.2(3) . . ? O5 S3 C59 105.4(3) . . ? O5 S3 N16 116.4(3) . . ? O5 S3 O6 118.2(3) . . ? O6 S3 C59 103.9(3) . . ? O6 S3 N16 108.4(3) . . ? O7 S4 C60 105.8(3) . . ? O7 S4 N16 116.5(3) . . ? O7 S4 O8 119.4(3) . . ? O8 S4 C60 102.9(3) . . ? O8 S4 N16 108.5(3) . . ? O9 S5 C61 103.6(3) . . ? O9 S5 N17 108.2(2) . . ? O9 S5 O10 118.8(2) . . ? S2 N15 S1 126.3(3) . . ? S3 N16 S4 123.9(3) . . ? S6 N17 S5 125.0(3) . . ? S8 N18 S7 124.4(3) . . ? 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 Ag1 Ag2 N13 C49 159.7(4) . . . . ? Ag1 Ag2 N13 N14 -20.4(5) . . . . ? Ag1 Ag2 N2 C8 -172.7(5) . . . . ? Ag1 Ag2 N2 N1 -3.1(3) . . . . ? Ag1 Ag2 N4 C16 173.9(5) . . . . ? Ag1 Ag2 N4 N3 3.5(3) . . . . ? Ag1 Ag2 N6 C24 -172.3(5) . . . . ? Ag1 Ag2 N6 N5 -9.2(3) . . . . ? Ag1 Ag3 N12 C48 -168.6(5) . . . . ? Ag1 Ag3 N12 N11 14.5(3) . . . . ? Ag1 Ag3 N7 C25 -106.6(4) . . . . ? Ag1 Ag3 N7 N8 76.9(3) . . . . ? Ag1 Ag3 N9 C33 117.0(4) . . . . ? Ag1 Ag3 N9 N10 -57.9(4) . . . . ? Ag1 N11 C41 C42 -158.5(4) . . . . ? Ag1 N3 C9 C10 173.3(4) . . . . ? Ag1 N5 C17 C18 -178.2(4) . . . . ? Ag2 Ag1 N1 C1 170.3(5) . . . . ? Ag2 Ag1 N1 N2 -2.9(3) . . . . ? Ag2 Ag1 N11 C41 153.3(4) . . . . ? Ag2 Ag1 N11 N12 -9.3(9) . . . . ? Ag2 Ag1 N3 C9 -171.0(5) . . . . ? Ag2 Ag1 N3 N4 3.5(3) . . . . ? Ag2 Ag1 N5 C17 167.5(5) . . . . ? Ag2 Ag1 N5 N6 -10.2(3) . . . . ? Ag2 N13 C49 C50 179.7(4) . . . . ? Ag2 N13 N14 Ag4 14.8(5) . . . . ? Ag2 N13 N14 C56 -175.3(4) . . . . ? Ag2 N2 C8 C7 168.2(4) . . . . ? Ag2 N2 N1 Ag1 4.1(4) . . . . ? Ag2 N2 N1 C1 -170.0(4) . . . . ? Ag2 N4 C16 C15 -168.2(4) . . . . ? Ag2 N4 N3 Ag1 -4.8(4) . . . . ? Ag2 N4 N3 C9 170.3(4) . . . . ? Ag2 N6 C24 C23 161.2(4) . . . . ? Ag2 N6 N5 Ag1 13.1(4) . . . . ? Ag2 N6 N5 C17 -164.7(4) . . . . ? Ag3 Ag1 Ag2 N13 26.34(19) . . . . ? Ag3 Ag1 Ag2 N2 -161.29(12) . . . . ? Ag3 Ag1 Ag2 N4 89.22(12) . . . . ? Ag3 Ag1 Ag2 N6 -48.81(12) . . . . ? Ag3 Ag1 N1 C1 -124.9(4) . . . . ? Ag3 Ag1 N1 N2 61.8(5) . . . . ? Ag3 Ag1 N11 C41 177.0(5) . . . . ? Ag3 Ag1 N11 N12 14.4(3) . . . . ? Ag3 Ag1 N3 C9 84.4(5) . . . . ? Ag3 Ag1 N3 N4 -101.1(3) . . . . ? Ag3 Ag1 N5 C17 -72.1(4) . . . . ? Ag3 Ag1 N5 N6 110.3(4) . . . . ? Ag3 N12 C48 C47 -177.1(4) . . . . ? Ag3 N12 N11 Ag1 -21.5(4) . . . . ? Ag3 N12 N11 C41 174.9(4) . . . . ? Ag3 N7 C25 C26 -176.3(4) . . . . ? Ag3 N7 N8 Ag4 -0.8(5) . . . . ? Ag3 N7 N8 C32 177.9(4) . . . . ? Ag3 N9 C33 C34 -173.5(4) . . . . ? Ag3 N9 N10 Ag4 1.8(5) . . . . ? Ag3 N9 N10 C40 175.3(4) . . . . ? Ag4 N10 C40 C39 171.7(4) . . . . ? Ag4 N8 C32 C31 177.8(4) . . . . ? C1 C2 C3 C4 -179.4(5) . . . . ? C1 C2 C7 C6 179.2(5) . . . . ? C1 C2 C7 C8 0.5(7) . . . . ? C10 C11 C12 C13 0.1(8) . . . . ? C11 C10 C15 C14 0.8(8) . . . . ? C11 C10 C15 C16 179.9(5) . . . . ? C12 C11 C10 C15 -0.3(8) . . . . ? C12 C11 C10 C9 -179.5(5) . . . . ? C12 C13 C14 C15 0.7(9) . . . . ? C13 C14 C15 C10 -1.0(8) . . . . ? C13 C14 C15 C16 180.0(5) . . . . ? C14 C13 C12 C11 -0.3(9) . . . . ? C16 N4 N3 Ag1 -176.0(4) . . . . ? C16 N4 N3 C9 -0.9(8) . . . . ? C17 C18 C19 C20 -179.6(5) . . . . ? C17 C18 C23 C22 -179.8(5) . . . . ? C17 C18 C23 C24 -0.3(7) . . . . ? C19 C18 C17 N5 -179.9(5) . . . . ? C19 C18 C23 C22 0.6(8) . . . . ? C19 C18 C23 C24 -179.9(5) . . . . ? C19 C20 C21 C22 0.6(9) . . . . ? C2 C1 N1 Ag1 -172.4(4) . . . . ? C2 C1 N1 N2 0.5(8) . . . . ? C2 C7 C6 C5 0.7(8) . . . . ? C2 C7 C8 N2 0.4(8) . . . . ? C21 C20 C19 C18 -0.5(8) . . . . ? C21 C22 C23 C18 -0.6(8) . . . . ? C21 C22 C23 C24 179.9(5) . . . . ? C23 C18 C17 N5 0.5(9) . . . . ? C23 C18 C19 C20 -0.1(8) . . . . ? C23 C22 C21 C20 0.0(8) . . . . ? C24 N6 N5 Ag1 178.3(4) . . . . ? C24 N6 N5 C17 0.6(8) . . . . ? C25 C26 C27 C28 180.0(6) . . . . ? C25 C26 C31 C30 -177.4(5) . . . . ? C25 C26 C31 C32 1.9(8) . . . . ? C25 N7 N8 Ag4 -177.4(4) . . . . ? C25 N7 N8 C32 1.3(7) . . . . ? C26 C31 C30 C29 -2.3(8) . . . . ? C27 C26 C31 C30 3.1(8) . . . . ? C27 C26 C31 C32 -177.5(5) . . . . ? C29 C28 C27 C26 -2.7(9) . . . . ? C3 C2 C7 C6 -1.2(8) . . . . ? C3 C2 C7 C8 -179.8(5) . . . . ? C30 C29 C28 C27 3.6(9) . . . . ? C31 C26 C27 C28 -0.6(9) . . . . ? C31 C30 C29 C28 -1.0(9) . . . . ? C32 C31 C30 C29 178.4(5) . . . . ? C33 C34 C35 C36 -178.8(5) . . . . ? C33 C34 C39 C38 179.1(5) . . . . ? C33 C34 C39 C40 -0.1(7) . . . . ? C33 N9 N10 Ag4 -173.4(4) . . . . ? C33 N9 N10 C40 0.1(7) . . . . ? C34 C35 C36 C37 0.4(9) . . . . ? C34 C39 C38 C37 -0.7(8) . . . . ? C34 C39 C40 N10 1.6(9) . . . . ? C35 C34 C33 N9 176.8(5) . . . . ? C35 C34 C39 C38 0.9(8) . . . . ? C35 C34 C39 C40 -178.3(5) . . . . ? C35 C36 C37 C38 -0.2(9) . . . . ? C38 C39 C40 N10 -177.6(5) . . . . ? C39 C34 C33 N9 -1.3(8) . . . . ? C39 C34 C35 C36 -0.7(8) . . . . ? C39 C38 C37 C36 0.3(9) . . . . ? C4 C5 C6 C7 0.0(9) . . . . ? C40 C39 C38 C37 178.4(5) . . . . ? C41 C42 C43 C44 -179.8(6) . . . . ? C42 C47 C46 C45 0.3(9) . . . . ? C42 C47 C48 N12 1.7(9) . . . . ? C43 C44 C45 C46 0.0(10) . . . . ? C44 C45 C46 C47 -0.3(9) . . . . ? C45 C44 C43 C42 0.3(9) . . . . ? C46 C47 C42 C41 179.5(5) . . . . ? C46 C47 C42 C43 0.0(8) . . . . ? C46 C47 C48 N12 -178.6(6) . . . . ? C47 C42 C43 C44 -0.3(9) . . . . ? C48 C47 C42 C41 -0.8(8) . . . . ? C48 C47 C42 C43 179.7(5) . . . . ? C48 C47 C46 C45 -179.4(6) . . . . ? C48 N12 N11 Ag1 161.3(4) . . . . ? C48 N12 N11 C41 -2.3(7) . . . . ? C49 C50 C51 C52 177.3(5) . . . . ? C49 N13 N14 Ag4 -165.3(4) . . . . ? C49 N13 N14 C56 4.6(7) . . . . ? C5 C4 C3 C2 -0.2(9) . . . . ? C50 C55 C54 C53 -2.5(9) . . . . ? C51 C52 C53 C54 0.3(9) . . . . ? C53 C52 C51 C50 0.3(9) . . . . ? C54 C55 C50 C49 -176.3(5) . . . . ? C54 C55 C50 C51 3.1(8) . . . . ? C55 C50 C51 C52 -2.0(9) . . . . ? C55 C54 C53 C52 0.8(9) . . . . ? C55 C56 N14 Ag4 165.8(4) . . . . ? C55 C56 N14 N13 -3.7(8) . . . . ? C56 C55 C50 C49 5.6(8) . . . . ? C56 C55 C50 C51 -175.1(5) . . . . ? C56 C55 C54 C53 175.6(6) . . . . ? C57 S1 N15 S2 -123.4(4) . . . . ? C58 S2 N15 S1 89.2(4) . . . . ? C59 S3 N16 S4 95.5(4) . . . . ? C6 C5 C4 C3 -0.3(10) . . . . ? C6 C7 C8 N2 -178.2(5) . . . . ? C60 S4 N16 S3 92.9(4) . . . . ? C61 S5 N17 S6 87.0(4) . . . . ? C62 S6 N17 S5 -130.6(4) . . . . ? C63 S7 N18 S8 -90.5(4) . . . . ? C64 S8 N18 S7 -93.8(4) . . . . ? C7 C2 C3 C4 0.9(9) . . . . ? C8 C7 C6 C5 179.2(5) . . . . ? C8 N2 N1 Ag1 174.5(4) . . . . ? C8 N2 N1 C1 0.4(7) . . . . ? C9 C10 C15 C14 180.0(5) . . . . ? C9 C10 C15 C16 -0.9(7) . . . . ? N1 Ag1 Ag2 N13 -170.6(2) . . . . ? N1 Ag1 Ag2 N2 1.77(17) . . . . ? N1 Ag1 Ag2 N4 -107.72(17) . . . . ? N1 Ag1 Ag2 N6 114.25(16) . . . . ? N1 Ag1 N11 C41 16.3(5) . . . . ? N1 Ag1 N11 N12 -146.3(3) . . . . ? N1 Ag1 N3 C9 -109.3(5) . . . . ? N1 Ag1 N3 N4 65.3(3) . . . . ? N1 Ag1 N5 C17 107.1(5) . . . . ? N1 Ag1 N5 N6 -70.5(4) . . . . ? N1 C1 C2 C3 179.4(5) . . . . ? N1 C1 C2 C7 -0.9(8) . . . . ? N1 N2 C8 C7 -0.9(8) . . . . ? N10 Ag4 N14 C56 74.9(5) . . . . ? N10 Ag4 N14 N13 -115.4(4) . . . . ? N10 Ag4 N8 C32 -144.0(4) . . . . ? N10 Ag4 N8 N7 34.6(4) . . . . ? N10 N9 C33 C34 1.4(8) . . . . ? N11 Ag1 Ag2 N13 48.3(6) . . . . ? N11 Ag1 Ag2 N2 -139.3(6) . . . . ? N11 Ag1 Ag2 N4 111.2(6) . . . . ? N11 Ag1 Ag2 N6 -26.9(6) . . . . ? N11 Ag1 N1 C1 -18.2(5) . . . . ? N11 Ag1 N1 N2 168.6(3) . . . . ? N11 Ag1 N3 C9 20.4(5) . . . . ? N11 Ag1 N3 N4 -165.1(3) . . . . ? N11 Ag1 N5 C17 -18.8(5) . . . . ? N11 Ag1 N5 N6 163.6(3) . . . . ? N11 C41 C42 C43 177.8(6) . . . . ? N11 C41 C42 C47 -1.8(8) . . . . ? N11 N12 C48 C47 -0.2(8) . . . . ? N12 Ag3 Ag1 Ag2 166.36(13) . . . . ? N12 Ag3 Ag1 N1 107.5(4) . . . . ? N12 Ag3 Ag1 N11 -8.92(18) . . . . ? N12 Ag3 Ag1 N3 -121.80(17) . . . . ? N12 Ag3 Ag1 N5 109.96(18) . . . . ? N12 Ag3 N7 C25 -48.4(5) . . . . ? N12 Ag3 N7 N8 135.1(3) . . . . ? N12 Ag3 N9 C33 43.0(5) . . . . ? N12 Ag3 N9 N10 -132.0(3) . . . . ? N12 N11 C41 C42 3.4(8) . . . . ? N13 Ag2 N2 C8 -2.4(6) . . . . ? N13 Ag2 N2 N1 167.2(3) . . . . ? N13 Ag2 N4 C16 -40.8(5) . . . . ? N13 Ag2 N4 N3 148.9(3) . . . . ? N13 Ag2 N6 C24 46.2(5) . . . . ? N13 Ag2 N6 N5 -150.6(3) . . . . ? N13 C49 C50 C51 175.7(5) . . . . ? N13 C49 C50 C55 -5.0(8) . . . . ? N14 Ag4 N10 C40 -20.1(5) . . . . ? N14 Ag4 N10 N9 153.2(3) . . . . ? N14 Ag4 N8 C32 24.5(5) . . . . ? N14 Ag4 N8 N7 -156.8(3) . . . . ? N14 C56 C55 C50 -1.6(8) . . . . ? N14 C56 C55 C54 -179.7(5) . . . . ? N14 N13 C49 C50 -0.2(8) . . . . ? N15 S1 C57 F1 -58.9(5) . . . . ? N15 S1 C57 F2 62.4(5) . . . . ? N15 S1 C57 F3 -177.5(5) . . . . ? N15 S2 C58 F4 172.8(4) . . . . ? N15 S2 C58 F5 52.5(5) . . . . ? N15 S2 C58 F6 -68.7(5) . . . . ? N16 S3 C59 F7 -55.2(5) . . . . ? N16 S3 C59 F8 -174.9(4) . . . . ? N16 S3 C59 F9 66.2(5) . . . . ? N16 S4 C60 F10 65.3(5) . . . . ? N16 S4 C60 F11 -56.0(4) . . . . ? N16 S4 C60 F12 -176.6(4) . . . . ? N17 S5 C61 F13 -63.2(5) . . . . ? N17 S5 C61 F14 176.9(4) . . . . ? N17 S5 C61 F15 57.5(5) . . . . ? N17 S6 C62 F16 -176.6(4) . . . . ? N17 S6 C62 F17 63.7(4) . . . . ? N17 S6 C62 F18 -57.5(5) . . . . ? N18 S7 C63 F19 53.8(5) . . . . ? N18 S7 C63 F20 -65.9(5) . . . . ? N18 S7 C63 F21 175.3(4) . . . . ? N18 S8 C64 F22 56.1(5) . . . . ? N18 S8 C64 F23 177.0(4) . . . . ? N18 S8 C64 F24 -63.6(5) . . . . ? N2 Ag2 N13 C49 -5.9(7) . . . . ? N2 Ag2 N13 N14 174.0(3) . . . . ? N2 Ag2 N4 C16 111.5(5) . . . . ? N2 Ag2 N4 N3 -58.8(4) . . . . ? N2 Ag2 N6 C24 -111.2(5) . . . . ? N2 Ag2 N6 N5 52.0(3) . . . . ? N3 Ag1 Ag2 N13 -65.0(2) . . . . ? N3 Ag1 Ag2 N2 107.39(17) . . . . ? N3 Ag1 Ag2 N4 -2.10(17) . . . . ? N3 Ag1 Ag2 N6 -140.13(17) . . . . ? N3 Ag1 N1 C1 104.3(5) . . . . ? N3 Ag1 N1 N2 -69.0(3) . . . . ? N3 Ag1 N11 C41 -97.5(5) . . . . ? N3 Ag1 N11 N12 99.9(4) . . . . ? N3 Ag1 N5 C17 -150.7(4) . . . . ? N3 Ag1 N5 N6 31.7(4) . . . . ? N3 C9 C10 C11 -179.2(5) . . . . ? N3 C9 C10 C15 1.7(8) . . . . ? N3 N4 C16 C15 1.7(8) . . . . ? N4 Ag2 N13 C49 106.3(5) . . . . ? N4 Ag2 N13 N14 -73.7(4) . . . . ? N4 Ag2 N2 C8 -114.0(4) . . . . ? N4 Ag2 N2 N1 55.6(3) . . . . ? N4 Ag2 N6 C24 145.7(5) . . . . ? N4 Ag2 N6 N5 -51.1(4) . . . . ? N4 C16 C15 C10 -0.8(8) . . . . ? N4 C16 C15 C14 178.4(5) . . . . ? N4 N3 C9 C10 -0.8(8) . . . . ? N5 Ag1 Ag2 N13 80.8(2) . . . . ? N5 Ag1 Ag2 N2 -106.80(17) . . . . ? N5 Ag1 Ag2 N4 143.71(18) . . . . ? N5 Ag1 Ag2 N6 5.68(17) . . . . ? N5 Ag1 N1 C1 -127.2(5) . . . . ? N5 Ag1 N1 N2 59.6(3) . . . . ? N5 Ag1 N11 C41 122.6(4) . . . . ? N5 Ag1 N11 N12 -40.0(4) . . . . ? N5 Ag1 N3 C9 148.0(5) . . . . ? N5 Ag1 N3 N4 -37.5(4) . . . . ? N5 N6 C24 C23 -0.4(8) . . . . ? N6 Ag2 N13 C49 -136.6(4) . . . . ? N6 Ag2 N13 N14 43.4(4) . . . . ? N6 Ag2 N2 C8 128.0(4) . . . . ? N6 Ag2 N2 N1 -62.4(3) . . . . ? N6 Ag2 N4 C16 -143.3(4) . . . . ? N6 Ag2 N4 N3 46.4(4) . . . . ? N6 C24 C23 C18 0.3(8) . . . . ? N6 C24 C23 C22 179.8(5) . . . . ? N6 N5 C17 C18 -0.7(8) . . . . ? N7 Ag3 Ag1 Ag2 -79.17(11) . . . . ? N7 Ag3 Ag1 N1 -138.0(4) . . . . ? N7 Ag3 Ag1 N11 105.55(17) . . . . ? N7 Ag3 Ag1 N3 -7.32(16) . . . . ? N7 Ag3 Ag1 N5 -135.57(17) . . . . ? N7 Ag3 N12 C48 121.0(5) . . . . ? N7 Ag3 N12 N11 -56.0(4) . . . . ? N7 Ag3 N9 C33 -152.2(4) . . . . ? N7 Ag3 N9 N10 32.8(4) . . . . ? N7 C25 C26 C27 177.7(6) . . . . ? N7 C25 C26 C31 -1.7(9) . . . . ? N7 N8 C32 C31 -0.9(8) . . . . ? N8 Ag4 N10 C40 150.9(4) . . . . ? N8 Ag4 N10 N9 -35.8(4) . . . . ? N8 Ag4 N14 C56 -93.7(5) . . . . ? N8 Ag4 N14 N13 75.9(4) . . . . ? N8 C32 C31 C26 -0.7(8) . . . . ? N8 C32 C31 C30 178.6(5) . . . . ? N8 N7 C25 C26 0.1(8) . . . . ? N9 Ag3 Ag1 Ag2 34.53(13) . . . . ? N9 Ag3 Ag1 N1 -24.3(4) . . . . ? N9 Ag3 Ag1 N11 -140.75(18) . . . . ? N9 Ag3 Ag1 N3 106.38(17) . . . . ? N9 Ag3 Ag1 N5 -21.87(18) . . . . ? N9 Ag3 N12 C48 -73.3(5) . . . . ? N9 Ag3 N12 N11 109.7(4) . . . . ? N9 Ag3 N7 C25 142.6(4) . . . . ? N9 Ag3 N7 N8 -34.0(4) . . . . ? N9 N10 C40 C39 -1.6(8) . . . . ? O1 S1 C57 F1 54.4(5) . . . . ? O1 S1 C57 F2 175.7(5) . . . . ? O1 S1 C57 F3 -64.2(5) . . . . ? O1 S1 N15 S2 128.0(4) . . . . ? O10 S5 C61 F13 58.1(5) . . . . ? O10 S5 C61 F14 -61.9(5) . . . . ? O10 S5 C61 F15 178.8(4) . . . . ? O10 S5 N17 S6 -27.6(4) . . . . ? O11 S6 C62 F16 -62.6(5) . . . . ? O11 S6 C62 F17 177.7(4) . . . . ? O11 S6 C62 F18 56.5(5) . . . . ? O11 S6 N17 S5 120.9(4) . . . . ? O12 S6 C62 F16 61.9(5) . . . . ? O12 S6 C62 F17 -57.7(5) . . . . ? O12 S6 C62 F18 -179.0(4) . . . . ? O12 S6 N17 S5 -18.4(5) . . . . ? O13 S7 C63 F19 166.5(5) . . . . ? O13 S7 C63 F20 46.8(5) . . . . ? O13 S7 C63 F21 -72.0(5) . . . . ? O13 S7 N18 S8 159.8(4) . . . . ? O14 S7 C63 F19 -67.6(5) . . . . ? O14 S7 C63 F20 172.8(4) . . . . ? O14 S7 C63 F21 54.0(5) . . . . ? O14 S7 N18 S8 22.7(5) . . . . ? O15 S8 C64 F22 169.5(4) . . . . ? O15 S8 C64 F23 -69.7(5) . . . . ? O15 S8 C64 F24 49.8(5) . . . . ? O15 S8 N18 S7 157.0(3) . . . . ? O16 S8 C64 F22 -66.1(5) . . . . ? O16 S8 C64 F23 54.8(5) . . . . ? O16 S8 C64 F24 174.2(4) . . . . ? O16 S8 N18 S7 19.7(5) . . . . ? O2 S1 C57 F1 -179.9(4) . . . . ? O2 S1 C57 F2 -58.6(5) . . . . ? O2 S1 C57 F3 61.5(5) . . . . ? O2 S1 N15 S2 -9.9(5) . . . . ? O3 S2 C58 F4 59.6(4) . . . . ? O3 S2 C58 F5 -60.7(5) . . . . ? O3 S2 C58 F6 178.1(4) . . . . ? O3 S2 N15 S1 -161.1(3) . . . . ? O4 S2 C58 F4 -64.8(5) . . . . ? O4 S2 C58 F5 174.8(4) . . . . ? O4 S2 C58 F6 53.6(5) . . . . ? O4 S2 N15 S1 -26.0(5) . . . . ? O5 S3 C59 F7 67.0(5) . . . . ? O5 S3 C59 F8 -52.6(5) . . . . ? O5 S3 C59 F9 -171.6(4) . . . . ? O5 S3 N16 S4 -18.9(5) . . . . ? O6 S3 C59 F7 -168.0(4) . . . . ? O6 S3 C59 F8 72.3(5) . . . . ? O6 S3 C59 F9 -46.7(5) . . . . ? O6 S3 N16 S4 -155.1(3) . . . . ? O7 S4 C60 F10 -172.8(4) . . . . ? O7 S4 C60 F11 65.9(4) . . . . ? O7 S4 C60 F12 -54.7(5) . . . . ? O7 S4 N16 S3 -21.2(5) . . . . ? O8 S4 C60 F10 -46.8(5) . . . . ? O8 S4 C60 F11 -168.1(4) . . . . ? O8 S4 C60 F12 71.3(4) . . . . ? O8 S4 N16 S3 -159.3(3) . . . . ? O9 S5 C61 F13 -176.7(4) . . . . ? O9 S5 C61 F14 63.4(5) . . . . ? O9 S5 C61 F15 -55.9(5) . . . . ? O9 S5 N17 S6 -162.8(3) . . . . ? data_platon_acc2 _database_code_depnum_ccdc_archive 'CCDC 921378' #TrackingRef 'CCDC_deposit_complex_4.cif' _audit_creation_date 2013-01-23T11:10:56-00:00 _audit_creation_method 'WinGX routine CIF_UPDATE' #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; ; _chemical_formula_moiety 'C19 H14 Ag N4, C2 N, C2 F6 N O4 S2' _chemical_formula_sum 'C23 H14 Ag F6 N6 O4 S2' _chemical_formula_weight 724.41 _chemical_compound_source 'see text' #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,y,1/2-z -x,-y,-z x,-y,1/2+z 1/2+x,1/2+y,z 1/2-x,1/2+y,1/2-z 1/2-x,1/2-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 20.635(7) _cell_length_b 22.481(7) _cell_length_c 13.652(5) _cell_angle_alpha 90 _cell_angle_beta 124.337(9) _cell_angle_gamma 90 _cell_volume 5229(3) _cell_formula_units_Z 8 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 3799 _cell_measurement_theta_min 4.79 _cell_measurement_theta_max 51.46 _cell_special_details ; ; #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description needle _exptl_crystal_colour yellow _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.3 _exptl_crystal_density_diffrn 1.84 _exptl_crystal_density_method 'Not Measured' _exptl_crystal_F_000 2872 _exptl_special_details ; ; #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 1.018 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 2003)' _exptl_absorpt_correction_T_min 0.6923 _exptl_absorpt_correction_T_max 0.7499 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoKa _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker AXS SMART APEX CCD area-detector' _diffrn_measurement_method '\f and \w scans' _diffrn_reflns_av_R_equivalents 0.1178 _diffrn_reflns_av_unetI/netI 0.1 _diffrn_reflns_number 12887 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.5 _diffrn_reflns_theta_max 25.45 _diffrn_reflns_theta_full 25 _diffrn_measured_fraction_theta_full 0.972 _diffrn_measured_fraction_theta_max 0.969 _reflns_number_total 4704 _reflns_number_gt 3615 _reflns_threshold_expression I>2sigma(I) _diffrn_reflns_reduction_process ; ; #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection 'SMART (Bruker, 1998)' _computing_cell_refinement 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_structure_solution 'SIR92 (Altomare et al., 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'PLATON (Spek, 2003) and CAMERON (Watkin et al., 1993)' _computing_publication_material 'PLATON (Spek, 2003)' #----------------------------------------------------------------------------# # STRUCTURE SOLUTION #----------------------------------------------------------------------------# _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _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^)+(0.1242P)^2^+4.4072P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_number_reflns 4704 _refine_ls_number_parameters 398 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1071 _refine_ls_R_factor_gt 0.084 _refine_ls_wR_factor_ref 0.2169 _refine_ls_wR_factor_gt 0.2025 _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_restrained_S_all 1.055 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_diff_density_max 2.043 _refine_diff_density_min -1.149 _refine_diff_density_rms 0.195 #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS # #----------------------------------------------------------------------------# 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 0 ' 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' F F 0.0171 0.0103 ' 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 0.006 ' 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' 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 0.46237(4) 0.07609(2) 0.10993(6) 0.0292(3) Uani 1 1 d . . . C1 C 0.2738(5) 0.0683(4) -0.0951(8) 0.047(3) Uani 1 1 d . . . C10 C 0.5391(5) -0.0558(3) 0.1557(7) 0.0293(18) Uani 1 1 d . . . C11 C 0.6110(5) -0.0169(3) 0.2309(7) 0.0293(17) Uani 1 1 d . . . C12 C 0.6850(5) -0.0401(4) 0.3075(9) 0.041(2) Uani 1 1 d . . . C13 C 0.7462(5) -0.0020(4) 0.3698(10) 0.054(3) Uani 1 1 d . . . C14 C 0.7346(6) 0.0590(4) 0.3542(11) 0.055(3) Uani 1 1 d . . . C15 C 0.6595(5) 0.0782(4) 0.2778(10) 0.044(2) Uani 1 1 d . . . C16 C 0.4747(4) 0.2177(3) 0.1352(6) 0.0229(16) Uani 1 1 d . . . C17 C 0.4872(4) 0.2740(3) 0.1906(6) 0.0228(16) Uani 1 1 d . . . C18 C 0.4732(5) 0.3281(3) 0.1301(7) 0.0312(18) Uani 1 1 d . . . C19 C 0.4870(5) 0.3796(3) 0.1909(8) 0.0338(19) Uani 1 1 d . . . C2 C 0.2011(5) 0.0457(4) -0.1660(8) 0.053(3) Uani 1 1 d . . . C20 C 0.2083(4) 0.2341(3) 0.8323(7) 0.0286(17) Uani 1 1 d . . . C21 C 0.3540(5) 0.2827(7) 0.6474(9) 0.064(4) Uani 1 1 d . . . C22A C 0.4579(10) 0.4344(8) 0.6115(18) 0.042(5) Uani 0.518(14) 1 d P A 1 C22B C 0.4613(14) 0.4474(9) 0.5293(18) 0.047(6) Uani 0.482(14) 1 d P A 2 C23 C 0.4399(6) 0.3923(4) 0.5342(11) 0.061(3) Uani 1 1 d . . . C3 C 0.1932(5) -0.0158(4) -0.1749(9) 0.056(3) Uani 1 1 d . . . C4 C 0.2591(5) -0.0498(4) -0.1148(9) 0.050(3) Uani 1 1 d . . . C5 C 0.3319(5) -0.0233(3) -0.0422(7) 0.034(2) Uani 1 1 d . . . C6 C 0.4054(5) -0.0583(3) 0.0255(6) 0.0274(17) Uani 1 1 d . . . C7 C 0.4079(5) -0.1198(3) 0.0132(7) 0.0315(19) Uani 1 1 d . . . C8 C 0.4787(5) -0.1478(3) 0.0746(7) 0.0316(18) Uani 1 1 d . . . C9 C 0.5462(5) -0.1160(3) 0.1454(7) 0.0287(17) Uani 1 1 d . . . F1 F 0.2819(3) 0.2346(2) 0.9278(4) 0.0383(11) Uani 1 1 d . . . F2 F 0.1717(3) 0.1876(2) 0.8375(5) 0.0392(12) Uani 1 1 d . . . F3 F 0.1727(3) 0.2826(2) 0.8353(4) 0.0386(12) Uani 1 1 d . . . F4 F 0.3315(3) 0.2290(4) 0.6024(5) 0.078(2) Uani 1 1 d . . . F5 F 0.4290(3) 0.2884(5) 0.6902(5) 0.103(3) Uani 1 1 d . . . F6 F 0.3126(3) 0.3222(4) 0.5647(5) 0.079(2) Uani 1 1 d . . . H1 H 0.2787 0.1104 -0.0889 0.057 Uiso 1 1 calc R . . H12 H 0.693 -0.0819 0.3165 0.049 Uiso 1 1 calc R . . H13 H 0.7974 -0.0172 0.4246 0.065 Uiso 1 1 calc R . . H14 H 0.7772 0.0861 0.395 0.066 Uiso 1 1 calc R . . H15 H 0.6507 0.1198 0.2663 0.053 Uiso 1 1 calc R . . H16 H 0.4569 0.2163 0.0542 0.027 Uiso 1 1 calc R . . H18 H 0.4546 0.3286 0.0486 0.037 Uiso 1 1 calc R . . H19 H 0.4785 0.4165 0.1514 0.041 Uiso 1 1 calc R . . H2 H 0.1566 0.071 -0.2086 0.064 Uiso 1 1 calc R . . H3 H 0.1428 -0.0338 -0.2221 0.067 Uiso 1 1 calc R . . H4 H 0.2551 -0.0918 -0.1225 0.06 Uiso 1 1 calc R . . H7 H 0.361 -0.1417 -0.0372 0.038 Uiso 1 1 calc R . . H8 H 0.4813 -0.1897 0.0682 0.038 Uiso 1 1 calc R . . H9 H 0.5961 -0.1348 0.1861 0.034 Uiso 1 1 calc R . . N1 N 0.3398(4) 0.0364(3) -0.0325(6) 0.0329(16) Uani 1 1 d . . . N2 N 0.4721(4) -0.0281(3) 0.0993(5) 0.0234(13) Uani 1 1 d . . . N3 N 0.5976(4) 0.0425(3) 0.2182(7) 0.0354(16) Uani 1 1 d . . . N4 N 0.4868(4) 0.1673(2) 0.1923(5) 0.0252(14) Uani 1 1 d . . . N5 N 0.2519(4) 0.2901(3) 0.7068(6) 0.0274(14) Uani 1 1 d . . . N6A N 0.4680(10) 0.4665(7) 0.6843(14) 0.052(5) Uani 0.518(14) 1 d P . 1 N6B N 0.4726(14) 0.4938(11) 0.5078(16) 0.084(9) Uani 0.482(14) 1 d P . 2 O1 O 0.2424(3) 0.1763(2) 0.7037(5) 0.0317(13) Uani 1 1 d . . . O2 O 0.1257(3) 0.2396(2) 0.6055(5) 0.0343(13) Uani 1 1 d . . . O3 O 0.3884(3) 0.2469(2) 0.8531(5) 0.0344(13) Uani 1 1 d . . . O4 O 0.3682(4) 0.3522(3) 0.8062(6) 0.0504(17) Uani 1 1 d . . . S1 S 0.20609(11) 0.23162(8) 0.69644(16) 0.0256(4) Uani 1 1 d . . . S2 S 0.34317(11) 0.29286(9) 0.76961(16) 0.0294(5) 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 0.0392(4) 0.0129(3) 0.0402(4) -0.0023(2) 0.0252(3) 0.0020(2) C1 0.043(5) 0.028(4) 0.045(5) -0.006(4) 0.009(4) 0.014(4) C10 0.046(5) 0.017(3) 0.034(4) 0.003(3) 0.028(4) 0.001(3) C11 0.032(4) 0.022(4) 0.049(4) 0.002(3) 0.032(4) 0.003(3) C12 0.034(5) 0.027(4) 0.065(6) -0.003(4) 0.030(4) 0.002(4) C13 0.025(5) 0.036(5) 0.093(8) -0.015(5) 0.029(5) -0.005(4) C14 0.036(5) 0.032(5) 0.100(8) -0.013(5) 0.040(6) -0.017(4) C15 0.035(5) 0.029(5) 0.074(7) -0.012(4) 0.034(5) -0.008(4) C16 0.026(4) 0.016(4) 0.036(4) -0.002(3) 0.024(3) 0.002(3) C17 0.020(4) 0.016(3) 0.037(4) 0.000(3) 0.019(3) 0.003(3) C18 0.036(5) 0.024(4) 0.040(4) 0.009(3) 0.025(4) 0.006(3) C19 0.040(5) 0.016(4) 0.061(5) 0.001(3) 0.038(4) -0.003(3) C2 0.041(5) 0.037(5) 0.050(5) -0.012(4) 0.007(4) 0.015(4) C20 0.027(4) 0.021(4) 0.043(4) 0.010(3) 0.023(4) 0.010(3) C21 0.024(5) 0.138(12) 0.037(5) -0.010(7) 0.020(4) -0.021(6) C22A 0.039(10) 0.022(9) 0.064(13) 0.005(8) 0.029(9) 0.001(7) C22B 0.086(16) 0.029(10) 0.050(12) -0.003(9) 0.053(12) -0.002(10) C23 0.048(6) 0.034(5) 0.098(9) -0.005(6) 0.038(6) -0.003(5) C3 0.031(5) 0.038(5) 0.065(6) -0.017(5) 0.006(4) 0.007(4) C4 0.040(5) 0.022(4) 0.069(6) -0.008(4) 0.020(5) 0.004(4) C5 0.035(4) 0.021(4) 0.038(4) -0.013(3) 0.016(4) 0.000(3) C6 0.036(4) 0.018(3) 0.028(4) -0.001(3) 0.018(3) 0.002(3) C7 0.040(5) 0.016(4) 0.036(4) -0.004(3) 0.020(4) 0.000(3) C8 0.040(5) 0.013(3) 0.047(5) -0.003(3) 0.028(4) -0.002(3) C9 0.030(4) 0.021(4) 0.042(4) -0.001(3) 0.025(3) 0.004(3) F1 0.040(3) 0.046(3) 0.036(2) 0.007(2) 0.026(2) 0.006(2) F2 0.042(3) 0.030(3) 0.062(3) 0.019(2) 0.039(3) 0.012(2) F3 0.052(3) 0.027(2) 0.057(3) 0.011(2) 0.043(3) 0.014(2) F4 0.042(3) 0.142(7) 0.047(3) -0.034(4) 0.024(3) 0.008(4) F5 0.033(3) 0.224(10) 0.053(4) -0.002(5) 0.026(3) -0.032(5) F6 0.041(3) 0.149(7) 0.040(3) 0.034(4) 0.019(3) -0.016(4) N1 0.036(4) 0.023(3) 0.036(3) -0.003(3) 0.018(3) 0.010(3) N2 0.034(4) 0.018(3) 0.030(3) 0.003(2) 0.026(3) 0.006(3) N3 0.039(4) 0.016(3) 0.063(5) -0.001(3) 0.036(4) 0.000(3) N4 0.030(3) 0.015(3) 0.033(3) -0.001(2) 0.019(3) -0.001(3) N5 0.029(3) 0.020(3) 0.038(3) 0.003(3) 0.022(3) -0.001(3) N6A 0.071(12) 0.029(8) 0.057(10) 0.000(7) 0.037(9) -0.002(8) N6B 0.13(2) 0.097(18) 0.038(10) -0.001(11) 0.056(13) -0.033(16) O1 0.041(3) 0.018(3) 0.046(3) -0.002(2) 0.030(3) 0.001(2) O2 0.029(3) 0.028(3) 0.049(3) 0.005(2) 0.023(3) -0.001(2) O3 0.033(3) 0.032(3) 0.036(3) 0.000(2) 0.018(2) 0.007(2) O4 0.039(3) 0.034(3) 0.055(4) 0.000(3) 0.013(3) -0.012(3) S1 0.0294(10) 0.0167(9) 0.0360(10) 0.0024(7) 0.0217(8) 0.0018(7) S2 0.0299(10) 0.0262(10) 0.0316(10) 0.0010(8) 0.0170(8) -0.0021(8) #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# _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 2.329(7) . ? Ag1 N2 2.362(6) . ? Ag1 N3 2.427(7) . ? Ag1 N4 2.255(6) . ? C1 C2 1.344(13) . ? C1 H1 0.95 . ? C10 C11 1.518(11) . ? C10 C9 1.377(11) . ? C12 C11 1.379(11) . ? C12 C13 1.357(12) . ? C12 H12 0.95 . ? C13 H13 0.95 . ? C14 C13 1.387(14) . ? C14 H14 0.95 . ? C15 C14 1.361(14) . ? C15 H15 0.95 . ? C16 H16 0.95 . ? C17 C16 1.423(10) . ? C17 C18 1.404(10) . ? C18 C19 1.359(11) . ? C18 H18 0.95 . ? C19 H19 0.95 . ? C2 C3 1.391(13) . ? C2 H2 0.95 . ? C22A C23 1.31(2) . ? C22A N6A 1.15(2) . ? C22B C23 1.33(2) . ? C22B N6B 1.14(3) . ? C3 H3 0.95 . ? C4 C3 1.358(12) . ? C4 H4 0.95 . ? C5 C4 1.384(12) . ? C5 C6 1.481(11) . ? C6 C7 1.399(10) . ? C7 H7 0.95 . ? C8 C7 1.361(11) . ? C8 H8 0.95 . ? C9 C8 1.365(11) . ? C9 H9 0.95 . ? F1 C20 1.333(9) . ? F2 C20 1.314(9) . ? F3 C20 1.327(8) . ? F4 C21 1.315(15) . ? F5 C21 1.318(10) . ? F6 C21 1.305(14) . ? N1 C1 1.337(10) . ? N1 C5 1.349(10) . ? N2 C10 1.300(10) . ? N2 C6 1.344(10) . ? N3 C11 1.353(10) . ? N3 C15 1.328(11) . ? N4 C16 1.315(9) . ? S1 C20 1.831(8) . ? S1 N5 1.577(6) . ? S1 O1 1.426(5) . ? S1 O2 1.415(6) . ? S2 C21 1.818(10) . ? S2 N5 1.570(6) . ? S2 O3 1.428(6) . ? S2 O4 1.415(6) . ? 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 C2 C3 117.9(8) . . ? C1 C2 H2 121.1 . . ? C1 N1 Ag1 124.3(5) . . ? C1 N1 C5 116.6(7) . . ? C10 C9 H9 121.2 . . ? C10 N2 Ag1 122.6(5) . . ? C10 N2 C6 119.9(6) . . ? C11 C12 H12 120.8 . . ? C12 C11 C10 122.4(7) . . ? C12 C13 C14 120.6(9) . . ? C12 C13 H13 119.7 . . ? C13 C12 C11 118.5(8) . . ? C13 C12 H12 120.8 . . ? C13 C14 H14 121.5 . . ? C14 C13 H13 119.7 . . ? C14 C15 H15 117.9 . . ? C15 C14 C13 117.0(8) . . ? C15 C14 H14 121.5 . . ? C15 N3 Ag1 124.2(5) . . ? C15 N3 C11 117.5(7) . . ? C16 N4 Ag1 125.0(5) . . ? C17 C16 H16 118.8 . . ? C17 C18 H18 120.8 . . ? C18 C17 C16 122.9(7) . . ? C18 C19 H19 119.3 . . ? C19 C18 C17 118.4(8) . . ? C19 C18 H18 120.8 . . ? C2 C1 H1 117.3 . . ? C2 C3 H3 120.7 . . ? C22A C23 C22B 54.1(11) . . ? C3 C2 H2 121.1 . . ? C3 C4 C5 120.2(8) . . ? C3 C4 H4 119.9 . . ? C4 C3 C2 118.6(9) . . ? C4 C3 H3 120.7 . . ? C4 C5 C6 122.3(7) . . ? C5 C4 H4 119.9 . . ? C5 N1 Ag1 118.5(5) . . ? C6 C7 H7 120.5 . . ? C6 N2 Ag1 117.4(5) . . ? C7 C6 C5 123.0(7) . . ? C7 C8 C9 120.4(7) . . ? C7 C8 H8 119.8 . . ? C8 C7 C6 118.9(7) . . ? C8 C7 H7 120.5 . . ? C8 C9 C10 117.5(7) . . ? C8 C9 H9 121.2 . . ? C9 C10 C11 121.1(7) . . ? C9 C8 H8 119.8 . . ? F1 C20 S1 110.7(5) . . ? F2 C20 F1 109.1(6) . . ? F2 C20 F3 108.0(6) . . ? F2 C20 S1 110.1(6) . . ? F3 C20 F1 107.9(7) . . ? F3 C20 S1 110.9(5) . . ? F4 C21 F5 108.3(11) . . ? F4 C21 S2 110.5(8) . . ? F5 C21 S2 107.6(7) . . ? F6 C21 F4 109.5(8) . . ? F6 C21 F5 110.4(10) . . ? F6 C21 S2 110.5(9) . . ? N1 Ag1 N2 70.1(2) . . ? N1 Ag1 N3 136.3(2) . . ? N1 C1 C2 125.3(8) . . ? N1 C1 H1 117.3 . . ? N1 C5 C4 121.4(7) . . ? N1 C5 C6 116.3(7) . . ? N2 Ag1 N3 67.7(2) . . ? N2 C10 C11 115.5(7) . . ? N2 C10 C9 123.3(7) . . ? N2 C6 C5 117.1(6) . . ? N2 C6 C7 119.8(7) . . ? N3 C11 C10 115.6(7) . . ? N3 C11 C12 122.0(8) . . ? N3 C15 C14 124.3(8) . . ? N3 C15 H15 117.9 . . ? N4 Ag1 N1 126.6(2) . . ? N4 Ag1 N2 158.4(2) . . ? N4 Ag1 N3 97.0(2) . . ? N4 C16 C17 122.4(7) . . ? N4 C16 H16 118.8 . . ? N5 S1 C20 102.3(4) . . ? N5 S2 C21 102.9(4) . . ? N6A C22A C23 170(2) . . ? N6B C22B C23 170(2) . . ? O1 S1 C20 104.1(3) . . ? O1 S1 N5 117.1(3) . . ? O2 S1 C20 103.4(4) . . ? O2 S1 N5 108.7(3) . . ? O2 S1 O1 118.8(3) . . ? O3 S2 C21 106.2(5) . . ? O3 S2 N5 116.7(3) . . ? O4 S2 C21 103.5(5) . . ? O4 S2 N5 108.5(4) . . ? O4 S2 O3 117.2(4) . . ? S2 N5 S1 123.8(4) . . ? 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 Ag1 N1 C1 C2 -170.8(9) . . . . ? Ag1 N1 C5 C4 172.2(7) . . . . ? Ag1 N1 C5 C6 -10.0(10) . . . . ? Ag1 N2 C10 C11 1.0(9) . . . . ? Ag1 N2 C10 C9 -176.3(6) . . . . ? Ag1 N2 C6 C5 -0.1(9) . . . . ? Ag1 N2 C6 C7 178.3(6) . . . . ? Ag1 N3 C11 C10 11.3(9) . . . . ? Ag1 N3 C11 C12 -168.5(7) . . . . ? Ag1 N3 C15 C14 168.6(9) . . . . ? Ag1 N4 C16 C17 176.5(5) . . . . ? C1 C2 C3 C4 -1.9(17) . . . . ? C1 N1 C5 C4 1.0(14) . . . . ? C1 N1 C5 C6 178.8(8) . . . . ? C10 C9 C8 C7 2.7(12) . . . . ? C10 N2 C6 C5 -175.9(7) . . . . ? C10 N2 C6 C7 2.5(11) . . . . ? C11 C10 C9 C8 -179.0(7) . . . . ? C11 C12 C13 C14 -1.7(16) . . . . ? C11 N3 C15 C14 -3.0(16) . . . . ? C13 C12 C11 C10 178.8(9) . . . . ? C13 C12 C11 N3 -1.4(14) . . . . ? C15 C14 C13 C12 2.4(18) . . . . ? C15 N3 C11 C10 -176.5(8) . . . . ? C15 N3 C11 C12 3.7(13) . . . . ? C16 C17 C18 C19 180.0(7) . . . . ? C18 C17 C16 N4 -178.9(7) . . . . ? C20 S1 N5 S2 89.3(5) . . . . ? C21 S2 N5 S1 94.7(7) . . . . ? C4 C5 C6 C7 6.1(14) . . . . ? C4 C5 C6 N2 -175.6(9) . . . . ? C5 C4 C3 C2 2.8(17) . . . . ? C5 C6 C7 C8 176.7(8) . . . . ? C5 N1 C1 C2 -0.1(16) . . . . ? C6 C5 C4 C3 179.9(9) . . . . ? C6 N2 C10 C11 176.5(7) . . . . ? C6 N2 C10 C9 -0.8(12) . . . . ? C9 C10 C11 C12 -11.0(12) . . . . ? C9 C10 C11 N3 169.1(7) . . . . ? C9 C8 C7 C6 -1.1(12) . . . . ? N1 Ag1 N2 C10 172.1(6) . . . . ? N1 Ag1 N2 C6 -3.5(5) . . . . ? N1 Ag1 N3 C11 -23.4(8) . . . . ? N1 Ag1 N3 C15 165.1(7) . . . . ? N1 Ag1 N4 C16 -66.6(7) . . . . ? N1 C1 C2 C3 0.6(18) . . . . ? N1 C5 C4 C3 -2.4(16) . . . . ? N1 C5 C6 C7 -171.7(8) . . . . ? N1 C5 C6 N2 6.6(11) . . . . ? N2 Ag1 N1 C1 177.8(8) . . . . ? N2 Ag1 N1 C5 7.2(6) . . . . ? N2 Ag1 N3 C11 -7.9(6) . . . . ? N2 Ag1 N3 C15 -179.5(8) . . . . ? N2 Ag1 N4 C16 157.2(6) . . . . ? N2 C10 C11 C12 171.6(8) . . . . ? N2 C10 C11 N3 -8.2(10) . . . . ? N2 C10 C9 C8 -1.8(12) . . . . ? N2 C6 C7 C8 -1.6(12) . . . . ? N3 Ag1 N1 C1 -167.1(7) . . . . ? N3 Ag1 N1 C5 22.4(8) . . . . ? N3 Ag1 N2 C10 3.4(6) . . . . ? N3 Ag1 N2 C6 -172.2(6) . . . . ? N3 Ag1 N4 C16 113.8(6) . . . . ? N3 C15 C14 C13 0.0(18) . . . . ? N4 Ag1 N1 C1 13.5(9) . . . . ? N4 Ag1 N1 C5 -157.0(6) . . . . ? N4 Ag1 N2 C10 -44.1(9) . . . . ? N4 Ag1 N2 C6 140.3(6) . . . . ? N4 Ag1 N3 C11 156.2(6) . . . . ? N4 Ag1 N3 C15 -15.4(8) . . . . ? N5 S1 C20 F1 -59.3(6) . . . . ? N5 S1 C20 F2 179.9(5) . . . . ? N5 S1 C20 F3 60.5(6) . . . . ? N5 S2 C21 F4 -66.2(8) . . . . ? N5 S2 C21 F5 175.8(9) . . . . ? N5 S2 C21 F6 55.2(8) . . . . ? O1 S1 C20 F1 63.0(6) . . . . ? O1 S1 C20 F2 -57.7(6) . . . . ? O1 S1 C20 F3 -177.2(5) . . . . ? O1 S1 N5 S2 -23.8(6) . . . . ? O2 S1 C20 F1 -172.2(5) . . . . ? O2 S1 C20 F2 67.0(5) . . . . ? O2 S1 C20 F3 -52.4(6) . . . . ? O2 S1 N5 S2 -161.8(5) . . . . ? O3 S2 C21 F4 57.0(8) . . . . ? O3 S2 C21 F5 -61.0(11) . . . . ? O3 S2 C21 F6 178.4(7) . . . . ? O3 S2 N5 S1 -21.1(6) . . . . ? O4 S2 C21 F4 -179.1(7) . . . . ? O4 S2 C21 F5 62.9(11) . . . . ? O4 S2 C21 F6 -57.7(8) . . . . ? O4 S2 N5 S1 -156.1(5) . . . . ? # The following lines are used to test the character set of files sent by # network email or other means. They are not part of the CIF data set # abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789 # !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ # END of CIF