# Electronic Supplementary Material (ESI) for Dalton Transactions # 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_939630 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C46 H58 Ag3 F9 N6 O10 S3 Si3' _chemical_formula_weight 1530.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.87020(10) _cell_length_b 14.0565(2) _cell_length_c 20.2429(2) _cell_angle_alpha 109.1120(10) _cell_angle_beta 102.7410(10) _cell_angle_gamma 91.4050(10) _cell_volume 3095.65(6) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 9922 _cell_measurement_theta_min 2.19 _cell_measurement_theta_max 24.70 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.35 _exptl_crystal_size_min 0.29 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.641 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1536 _exptl_absorpt_coefficient_mu 1.181 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6625 _exptl_absorpt_correction_T_max 0.7258 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Breeze CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 48328 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_unetI/netI 0.0403 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.54 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12111 _reflns_number_gt 8444 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AFEX2' _computing_cell_refinement 'Bruker AFEX2' _computing_data_reduction 'Bruker AFEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The carbon atoms of the ethyl groups (C(20), C(21), C(22), C(23)), triflate anions, and, solvate methanol molecules were restrained using DFIX, ISOR and PART, owing to their high state of disorder. Also, the distance restraints for the six ethyl groups attached to silicon atoms were introduced. Therefore, the number of restraints is 153. In that the large positive (5.264) difference Fourier peak are located at short distance from Ag(2) (1.01) atom, the peak can be attributed to ghost of the heavy silver atom. ; _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^)+(0.0783P)^2^+30.6914P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12111 _refine_ls_number_parameters 868 _refine_ls_number_restraints 153 _refine_ls_R_factor_all 0.1183 _refine_ls_R_factor_gt 0.0847 _refine_ls_wR_factor_ref 0.2247 _refine_ls_wR_factor_gt 0.2001 _refine_ls_goodness_of_fit_ref 1.025 _refine_ls_restrained_S_all 1.030 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 1.0000 0.5000 0.0000 0.0522(3) Uani 1 2 d S . . Ag2 Ag 0.67958(10) 0.12413(7) 0.25043(5) 0.0915(4) Uani 1 1 d D . . Ag3 Ag -0.10415(7) -0.02005(7) -0.22092(5) 0.0698(3) Uani 1 1 d . . . Ag4 Ag -0.5000 0.5000 0.0000 0.0633(3) Uani 1 2 d S . . Si1 Si 1.0116(2) 0.57693(16) 0.35336(11) 0.0394(5) Uani 1 1 d . . . Si2 Si 0.2634(2) -0.22851(19) -0.00948(16) 0.0637(8) Uani 1 1 d D . . Si3 Si -0.5078(2) 0.24965(17) -0.35078(12) 0.0421(5) Uani 1 1 d . . . S1 S 0.2363(2) 0.29259(16) -0.01363(11) 0.0484(5) Uani 1 1 d . . . S2 S 0.1345(2) 0.04610(19) 0.69917(13) 0.0578(6) Uani 1 1 d . . . S3 S 0.3329(2) 0.2847(2) 0.29459(14) 0.0638(7) Uani 1 1 d D . . F1 F 0.2918(9) 0.2868(7) 0.1155(4) 0.123(3) Uani 1 1 d . . . F2 F 0.1927(10) 0.1552(6) 0.0398(5) 0.134(4) Uani 1 1 d . . . F3 F 0.3649(9) 0.1741(8) 0.0390(6) 0.141(4) Uani 1 1 d . . . F4 F -0.0545(8) -0.0298(15) 0.5957(12) 0.139(9) Uani 0.65 1 d PD A 1 F5 F 0.1060(17) 0.017(2) 0.5615(8) 0.181(14) Uani 0.65 1 d PD A 1 F6 F 0.073(3) -0.1064(10) 0.5865(13) 0.206(17) Uani 0.65 1 d PD A 1 F4' F -0.0450(13) 0.023(2) 0.5995(15) 0.091(8) Uani 0.35 1 d PDU A 2 F5' F 0.076(5) 0.053(2) 0.573(2) 0.18(2) Uani 0.35 1 d PDU A 2 F6' F 0.091(5) -0.0944(19) 0.568(2) 0.119(13) Uani 0.35 1 d PDU A 2 F7 F 0.3643(11) 0.2205(8) 0.4026(5) 0.165(4) Uani 1 1 d DU . . F8 F 0.1921(14) 0.2521(15) 0.3682(9) 0.140(6) Uani 0.60 1 d PDU B 1 F9 F 0.322(3) 0.3616(17) 0.4240(12) 0.165(10) Uani 0.60 1 d PDU B 1 O8 O 0.4474(14) 0.3063(13) 0.3171(11) 0.084(5) Uani 0.60 1 d P C 1 O9 O 0.296(3) 0.373(4) 0.287(3) 0.105(14) Uani 0.60 1 d P C 1 C46 C 0.3016(14) 0.2753(14) 0.3688(7) 0.122(11) Uani 0.60 1 d PDU B 1 F8' F 0.455(2) 0.3725(17) 0.4253(11) 0.124(7) Uani 0.40 1 d PU C 2 F9' F 0.262(3) 0.337(2) 0.417(2) 0.134(12) Uani 0.40 1 d PDU C 2 O8' O 0.456(2) 0.273(2) 0.2766(16) 0.082(8) Uani 0.40 1 d P C 2 O9' O 0.252(4) 0.361(5) 0.282(4) 0.066(10) Uani 0.40 1 d P C 2 C46' C 0.344(4) 0.309(7) 0.3816(10) 0.19(3) Uani 0.40 1 d PDU C 2 O1 O 0.2121(7) 0.2160(5) -0.0830(4) 0.075(2) Uani 1 1 d . . . O2 O 0.3410(8) 0.3541(6) 0.0006(4) 0.090(3) Uani 1 1 d . . . O3 O 0.1400(8) 0.3410(7) 0.0057(4) 0.095(3) Uani 1 1 d . . . O4 O 0.1090(10) 0.1459(7) 0.7145(6) 0.089(3) Uani 0.80 1 d P D 1 O5 O 0.2562(8) 0.0343(8) 0.6972(5) 0.066(3) Uani 0.80 1 d P D 1 O6 O 0.0917(10) -0.0193(9) 0.7296(6) 0.086(3) Uani 0.80 1 d P D 1 O4' O 0.047(3) 0.095(3) 0.755(2) 0.075(11) Uani 0.20 1 d P D 2 O5' O 0.233(7) 0.085(6) 0.700(4) 0.13(3) Uani 0.20 1 d PU D 2 O6' O 0.167(5) -0.031(4) 0.723(3) 0.089(14) Uani 0.20 1 d PU . 2 O7 O 0.2795(7) 0.1868(6) 0.2492(4) 0.082(2) Uani 1 1 d . C . O10 O 0.640(3) 0.106(3) 0.3632(19) 0.134(11) Uani 0.35 1 d PDU E 1 H10A H 0.5619 0.0733 0.3438 0.160 Uiso 0.35 1 d PR E 1 C43 C 0.663(10) 0.142(4) 0.4433(19) 0.25(6) Uani 0.35 1 d PD E 1 H43A H 0.7429 0.1699 0.4637 0.295 Uiso 0.35 1 calc PR E 1 H43B H 0.6491 0.0856 0.4586 0.295 Uiso 0.35 1 calc PR E 1 H43C H 0.6133 0.1925 0.4593 0.295 Uiso 0.35 1 calc PR E 1 O10' O 0.5689(9) 0.1570(10) 0.3518(5) 0.084(4) Uani 0.65 1 d PD F 2 H10D H 0.4951 0.1809 0.3568 0.101 Uiso 0.65 1 d PR F 2 C43' C 0.651(2) 0.186(2) 0.4242(8) 0.111(10) Uani 0.65 1 d PD F 2 H43D H 0.7293 0.1882 0.4190 0.134 Uiso 0.65 1 calc PR F 2 H43E H 0.6390 0.1369 0.4463 0.134 Uiso 0.65 1 calc PR F 2 H43F H 0.6371 0.2514 0.4538 0.134 Uiso 0.65 1 calc PR F 2 N1 N 1.0196(7) 0.5400(5) 0.1148(4) 0.0460(17) Uani 1 1 d . . . N2 N 0.7861(9) 0.2681(7) 0.2962(5) 0.073(3) Uani 1 1 d . . . N3 N 0.5493(7) 0.0138(6) 0.1663(4) 0.057(2) Uani 1 1 d . . . N4 N 0.0102(7) -0.0823(6) -0.1520(4) 0.0552(19) Uani 1 1 d . . . N5 N -0.2267(7) 0.0535(7) -0.2753(5) 0.066(2) Uani 1 1 d . . . N6 N -0.5216(8) 0.4308(6) -0.1133(4) 0.062(2) Uani 1 1 d . . . C1 C 1.0833(8) 0.4883(6) 0.1511(4) 0.046(2) Uani 1 1 d . . . H1A H 1.1273 0.4410 0.1273 0.055 Uiso 1 1 calc R . . C2 C 1.0873(8) 0.5013(6) 0.2222(4) 0.047(2) Uani 1 1 d . . . H2A H 1.1333 0.4631 0.2450 0.056 Uiso 1 1 calc R . . C3 C 1.0230(7) 0.5714(6) 0.2602(4) 0.0398(18) Uani 1 1 d . . . C4 C 0.9608(8) 0.6281(7) 0.2231(5) 0.050(2) Uani 1 1 d . . . H4A H 0.9184 0.6777 0.2461 0.060 Uiso 1 1 calc R . . C5 C 0.9614(9) 0.6110(7) 0.1519(5) 0.053(2) Uani 1 1 d . . . H5A H 0.9194 0.6506 0.1285 0.063 Uiso 1 1 calc R . . C6 C 1.1574(8) 0.5756(7) 0.4113(4) 0.049(2) Uani 1 1 d D . . H6A H 1.1974 0.5247 0.3826 0.059 Uiso 1 1 calc R . . H6B H 1.2013 0.6406 0.4233 0.059 Uiso 1 1 calc R . . C7 C 1.1621(10) 0.5565(9) 0.4776(4) 0.072(3) Uani 1 1 d D . . H7A H 1.2417 0.5577 0.5018 0.086 Uiso 1 1 calc R . . H7B H 1.1218 0.4913 0.4671 0.086 Uiso 1 1 calc R . . H7C H 1.1261 0.6077 0.5080 0.086 Uiso 1 1 calc R . . C8 C 0.9358(9) 0.6880(7) 0.3955(4) 0.055(2) Uani 1 1 d D . . H8A H 0.9818 0.7491 0.4007 0.066 Uiso 1 1 calc R . . H8B H 0.8619 0.6845 0.3622 0.066 Uiso 1 1 calc R . . C9 C 0.9137(11) 0.6982(9) 0.4646(5) 0.082(3) Uani 1 1 d D . . H9A H 0.8754 0.7578 0.4807 0.099 Uiso 1 1 calc R . . H9B H 0.9860 0.7036 0.4989 0.099 Uiso 1 1 calc R . . H9C H 0.8651 0.6398 0.4603 0.099 Uiso 1 1 calc R . . C10 C 0.9208(8) 0.4552(6) 0.3354(4) 0.0430(19) Uani 1 1 d . . . C11 C 0.9674(10) 0.3643(7) 0.3211(5) 0.061(3) Uani 1 1 d . . . H11A H 1.0467 0.3636 0.3243 0.073 Uiso 1 1 calc R . . C12 C 0.8994(11) 0.2740(7) 0.3023(6) 0.068(3) Uani 1 1 d . . . H12A H 0.9351 0.2144 0.2934 0.082 Uiso 1 1 calc R . . C13 C 0.7393(10) 0.3553(10) 0.3109(6) 0.073(3) Uani 1 1 d . . . H13A H 0.6600 0.3532 0.3082 0.088 Uiso 1 1 calc R . . C14 C 0.8015(8) 0.4502(8) 0.3302(5) 0.056(2) Uani 1 1 d . . . H14A H 0.7640 0.5088 0.3393 0.067 Uiso 1 1 calc R . . C15 C 0.4410(10) 0.0361(7) 0.1473(5) 0.058(2) Uani 1 1 d . H . H15A H 0.4233 0.1009 0.1703 0.069 Uiso 1 1 calc R . . C16 C 0.3536(8) -0.0321(6) 0.0950(5) 0.051(2) Uani 1 1 d . . . H16A H 0.2790 -0.0134 0.0841 0.061 Uiso 1 1 calc R H . C17 C 0.3785(7) -0.1288(6) 0.0592(4) 0.0405(18) Uani 1 1 d . H . C18 C 0.4914(7) -0.1498(6) 0.0792(5) 0.046(2) Uani 1 1 d . . . H18A H 0.5128 -0.2131 0.0562 0.055 Uiso 1 1 calc R H . C19 C 0.5726(8) -0.0785(7) 0.1328(5) 0.054(2) Uani 1 1 d . H . H19A H 0.6472 -0.0960 0.1459 0.064 Uiso 1 1 calc R . . C21 C 0.2633(15) -0.4041(12) -0.1341(9) 0.178(10) Uani 1 1 d D . . H21A H 0.3109 -0.4522 -0.1571 0.214 Uiso 0.50 1 calc PR G 1 H21B H 0.2298 -0.3684 -0.1656 0.214 Uiso 0.50 1 calc PR G 1 H21C H 0.2025 -0.4390 -0.1238 0.214 Uiso 0.50 1 calc PR G 1 H21D H 0.2991 -0.4436 -0.1708 0.214 Uiso 0.50 1 calc PR G 2 H21E H 0.1908 -0.3859 -0.1563 0.214 Uiso 0.50 1 calc PR G 2 H21F H 0.2495 -0.4430 -0.1051 0.214 Uiso 0.50 1 calc PR G 2 C20 C 0.3334(12) -0.3331(15) -0.0680(9) 0.078(8) Uani 0.50 1 d PDU H 1 H20A H 0.3955 -0.3010 -0.0801 0.093 Uiso 0.50 1 calc PR H 1 H20B H 0.3694 -0.3717 -0.0386 0.093 Uiso 0.50 1 calc PR H 1 C22 C 0.1727(17) -0.2569(17) 0.0597(10) 0.072(6) Uani 0.50 1 d PDU H 1 H22A H 0.1047 -0.3016 0.0281 0.087 Uiso 0.50 1 calc PR H 1 H22B H 0.2206 -0.2982 0.0821 0.087 Uiso 0.50 1 calc PR H 1 C23 C 0.130(5) -0.189(4) 0.117(2) 0.26(3) Uani 0.50 1 d PDU H 1 H23A H 0.0482 -0.2056 0.1086 0.307 Uiso 0.50 1 calc PR H 1 H23B H 0.1451 -0.1206 0.1189 0.307 Uiso 0.50 1 calc PR H 1 H23C H 0.1692 -0.1953 0.1621 0.307 Uiso 0.50 1 calc PR H 1 C20' C 0.3390(13) -0.3137(13) -0.0895(9) 0.078(9) Uani 0.50 1 d PDU H 2 H20C H 0.3533 -0.2741 -0.1187 0.094 Uiso 0.50 1 calc PR H 2 H20D H 0.4129 -0.3318 -0.0678 0.094 Uiso 0.50 1 calc PR H 2 C22' C 0.1896(15) -0.3036(14) 0.0349(9) 0.057(5) Uani 0.50 1 d PDU H 2 H22C H 0.1183 -0.2741 0.0419 0.068 Uiso 0.50 1 calc PR H 2 H22D H 0.1672 -0.3715 0.0002 0.068 Uiso 0.50 1 calc PR H 2 C23' C 0.248(2) -0.314(2) 0.1022(12) 0.106(9) Uani 0.50 1 d PDU H 2 H23D H 0.1955 -0.3492 0.1182 0.127 Uiso 0.50 1 calc PR H 2 H23E H 0.2738 -0.2477 0.1376 0.127 Uiso 0.50 1 calc PR H 2 H23F H 0.3139 -0.3509 0.0957 0.127 Uiso 0.50 1 calc PR H 2 C24 C 0.1618(7) -0.1668(6) -0.0642(5) 0.047(2) Uani 1 1 d . H . C25 C 0.0461(8) -0.2058(8) -0.0948(6) 0.061(3) Uani 1 1 d . . . H25A H 0.0163 -0.2601 -0.0849 0.073 Uiso 1 1 calc R H . C26 C -0.0243(8) -0.1648(8) -0.1394(6) 0.063(3) Uani 1 1 d . H . H26A H -0.0994 -0.1957 -0.1620 0.075 Uiso 1 1 calc R . . C27 C 0.1205(9) -0.0428(7) -0.1218(5) 0.061(3) Uani 1 1 d . H . H27A H 0.1469 0.0137 -0.1305 0.073 Uiso 1 1 calc R . . C28 C 0.1962(8) -0.0824(7) -0.0787(5) 0.057(2) Uani 1 1 d . . . H28A H 0.2721 -0.0520 -0.0588 0.068 Uiso 1 1 calc R H . C29 C -0.1969(9) 0.1351(9) -0.2897(7) 0.074(3) Uani 1 1 d . . . H29A H -0.1183 0.1550 -0.2818 0.089 Uiso 1 1 calc R . . C30 C -0.2769(8) 0.1914(8) -0.3158(6) 0.066(3) Uani 1 1 d . . . H30A H -0.2512 0.2471 -0.3256 0.079 Uiso 1 1 calc R . . C31 C -0.3940(7) 0.1666(6) -0.3274(4) 0.0435(19) Uani 1 1 d . . . C32 C -0.4261(8) 0.0804(7) -0.3140(5) 0.054(2) Uani 1 1 d . . . H32A H -0.5042 0.0591 -0.3218 0.065 Uiso 1 1 calc R . . C33 C -0.3409(9) 0.0262(8) -0.2887(5) 0.063(3) Uani 1 1 d . . . H33A H -0.3642 -0.0319 -0.2807 0.076 Uiso 1 1 calc R . . C34 C -0.4570(8) 0.3373(7) -0.3937(5) 0.059(2) Uani 1 1 d D . . H34A H -0.3823 0.3725 -0.3640 0.071 Uiso 1 1 calc R . . H34B H -0.4453 0.2969 -0.4402 0.071 Uiso 1 1 calc R . . C35 C -0.5343(11) 0.4115(8) -0.4039(7) 0.087(4) Uani 1 1 d D . . H35A H -0.5015 0.4527 -0.4260 0.104 Uiso 1 1 calc R . . H35B H -0.5449 0.4535 -0.3581 0.104 Uiso 1 1 calc R . . H35C H -0.6080 0.3777 -0.4345 0.104 Uiso 1 1 calc R . . C36 C -0.6455(8) 0.1693(7) -0.4083(4) 0.053(2) Uani 1 1 d D . . H36A H -0.6736 0.1327 -0.3811 0.063 Uiso 1 1 calc R . . H36B H -0.7034 0.2136 -0.4182 0.063 Uiso 1 1 calc R . . C37 C -0.6358(10) 0.0974(8) -0.4760(4) 0.075(3) Uani 1 1 d D . . H37A H -0.7100 0.0598 -0.5016 0.090 Uiso 1 1 calc R . . H37B H -0.5803 0.0518 -0.4671 0.090 Uiso 1 1 calc R . . H37C H -0.6105 0.1328 -0.5043 0.090 Uiso 1 1 calc R . . C38 C -0.5236(8) 0.3282(6) -0.2587(4) 0.048(2) Uani 1 1 d . . . C39 C -0.6004(8) 0.2973(7) -0.2243(5) 0.050(2) Uani 1 1 d . . . H39A H -0.6542 0.2409 -0.2498 0.060 Uiso 1 1 calc R . . C40 C -0.5968(8) 0.3494(7) -0.1531(5) 0.050(2) Uani 1 1 d . . . H40A H -0.6490 0.3271 -0.1318 0.060 Uiso 1 1 calc R . . C41 C -0.4506(12) 0.4638(9) -0.1466(6) 0.087(4) Uani 1 1 d . . . H41A H -0.3986 0.5212 -0.1205 0.105 Uiso 1 1 calc R . . C42 C -0.4524(11) 0.4154(9) -0.2177(6) 0.084(4) Uani 1 1 d . . . H42A H -0.4038 0.4426 -0.2388 0.100 Uiso 1 1 calc R . . C44 C 0.2747(12) 0.2259(11) 0.0493(7) 0.080(4) Uani 1 1 d . . . C45 C 0.0566(8) -0.0109(9) 0.6045(6) 0.109(6) Uani 1 1 d D A . 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 0.0721(7) 0.0531(6) 0.0356(5) 0.0202(4) 0.0152(4) -0.0079(5) Ag2 0.1092(8) 0.0802(6) 0.0579(5) 0.0023(4) 0.0052(5) -0.0570(6) Ag3 0.0641(5) 0.0785(6) 0.0700(5) 0.0407(4) -0.0014(4) 0.0146(4) Ag4 0.0979(9) 0.0483(6) 0.0429(5) 0.0065(4) 0.0287(5) 0.0124(6) Si1 0.0489(13) 0.0376(11) 0.0340(11) 0.0155(9) 0.0107(9) -0.0047(10) Si2 0.0603(17) 0.0366(13) 0.0726(18) 0.0197(12) -0.0278(14) -0.0086(11) Si3 0.0481(13) 0.0425(12) 0.0382(11) 0.0129(10) 0.0171(10) 0.0058(10) S1 0.0674(15) 0.0412(11) 0.0410(11) 0.0171(9) 0.0169(10) 0.0091(10) S2 0.0573(15) 0.0541(14) 0.0563(14) 0.0243(11) -0.0047(11) -0.0069(11) S3 0.0736(18) 0.0547(14) 0.0556(14) 0.0192(11) -0.0017(12) 0.0236(13) F1 0.192(9) 0.139(7) 0.056(4) 0.057(5) 0.029(5) 0.031(6) F2 0.198(10) 0.093(6) 0.167(9) 0.076(6) 0.110(8) 0.021(6) F3 0.151(8) 0.192(10) 0.168(9) 0.140(8) 0.088(7) 0.109(8) F4 0.058(9) 0.142(14) 0.133(14) -0.024(12) -0.033(8) -0.035(8) F5 0.085(11) 0.40(4) 0.044(7) 0.070(13) -0.010(7) -0.049(16) F6 0.17(2) 0.22(3) 0.120(19) -0.079(17) 0.023(16) -0.095(19) F4' 0.035(10) 0.159(19) 0.062(12) 0.028(13) -0.007(8) -0.019(11) F5' 0.18(3) 0.18(3) 0.17(3) 0.078(19) 0.013(16) -0.001(18) F6' 0.108(19) 0.14(2) 0.096(18) 0.020(14) 0.040(14) -0.025(14) F7 0.243(11) 0.162(8) 0.110(7) 0.092(6) 0.009(7) 0.070(8) F8 0.187(14) 0.172(13) 0.119(10) 0.089(10) 0.088(10) 0.074(11) F9 0.191(18) 0.220(19) 0.097(12) 0.068(12) 0.034(13) 0.081(15) O8 0.043(8) 0.061(11) 0.133(16) 0.032(10) -0.008(10) 0.009(7) O9 0.14(3) 0.11(2) 0.085(17) 0.043(15) 0.04(3) 0.07(3) C46 0.126(13) 0.115(13) 0.124(13) 0.042(8) 0.025(8) 0.025(8) F8' 0.157(15) 0.111(13) 0.078(11) 0.038(10) -0.028(11) -0.024(12) F9' 0.15(2) 0.167(19) 0.116(18) 0.068(14) 0.059(15) 0.026(14) O8' 0.057(13) 0.059(15) 0.11(2) 0.000(13) 0.026(14) 0.017(11) O9' 0.07(2) 0.073(18) 0.077(16) 0.046(14) 0.022(17) 0.055(17) C46' 0.19(3) 0.19(3) 0.19(3) 0.062(13) 0.043(11) 0.021(9) O1 0.100(6) 0.060(4) 0.055(4) 0.006(3) 0.024(4) 0.011(4) O2 0.122(7) 0.084(5) 0.058(4) 0.025(4) 0.013(4) -0.037(5) O3 0.128(7) 0.120(7) 0.068(5) 0.049(5) 0.051(5) 0.078(6) O4 0.110(8) 0.043(5) 0.087(7) 0.016(5) -0.020(6) 0.016(5) O5 0.064(6) 0.064(6) 0.063(6) 0.017(5) 0.008(4) 0.014(5) O6 0.079(7) 0.099(8) 0.102(8) 0.069(7) 0.015(6) -0.013(6) O4' 0.06(2) 0.08(3) 0.07(2) 0.02(2) -0.013(18) 0.011(19) O5' 0.13(3) 0.13(3) 0.13(3) 0.045(12) 0.034(10) 0.008(9) O6' 0.089(15) 0.087(15) 0.090(15) 0.030(9) 0.017(8) 0.017(8) O7 0.074(5) 0.081(5) 0.079(5) 0.031(4) -0.007(4) -0.009(4) O10 0.113(17) 0.138(19) 0.134(18) 0.011(14) 0.058(15) -0.030(14) C43 0.44(16) 0.05(3) 0.20(9) -0.03(4) 0.11(10) -0.01(6) O10' 0.066(8) 0.083(9) 0.099(10) 0.021(7) 0.025(7) 0.019(7) C43' 0.14(2) 0.15(3) 0.055(12) 0.028(15) 0.045(13) 0.05(2) N1 0.062(5) 0.043(4) 0.040(4) 0.022(3) 0.015(3) 0.001(3) N2 0.096(8) 0.057(6) 0.054(5) 0.009(4) 0.017(5) -0.032(5) N3 0.068(5) 0.046(4) 0.047(4) 0.015(4) 0.001(4) -0.013(4) N4 0.050(5) 0.063(5) 0.060(5) 0.035(4) 0.007(4) 0.003(4) N5 0.055(5) 0.075(6) 0.071(6) 0.041(5) -0.001(4) 0.006(4) N6 0.086(6) 0.049(5) 0.050(4) 0.007(4) 0.032(4) -0.004(4) C1 0.057(5) 0.039(4) 0.045(5) 0.018(4) 0.016(4) 0.003(4) C2 0.059(6) 0.047(5) 0.044(5) 0.026(4) 0.013(4) 0.008(4) C3 0.052(5) 0.033(4) 0.037(4) 0.017(3) 0.011(4) -0.004(4) C4 0.054(5) 0.055(5) 0.049(5) 0.025(4) 0.017(4) 0.010(4) C5 0.071(6) 0.053(5) 0.046(5) 0.028(4) 0.020(4) 0.018(5) C6 0.051(5) 0.050(5) 0.044(5) 0.015(4) 0.007(4) -0.007(4) C7 0.071(7) 0.091(8) 0.054(6) 0.032(6) 0.004(5) 0.000(6) C8 0.072(6) 0.046(5) 0.053(5) 0.020(4) 0.024(5) 0.009(5) C9 0.099(9) 0.075(8) 0.069(7) 0.018(6) 0.019(7) 0.026(7) C10 0.061(6) 0.036(4) 0.033(4) 0.016(3) 0.009(4) -0.002(4) C11 0.068(6) 0.049(5) 0.066(6) 0.023(5) 0.014(5) -0.013(5) C12 0.087(8) 0.039(5) 0.075(7) 0.015(5) 0.020(6) -0.012(5) C13 0.060(7) 0.091(9) 0.056(6) 0.017(6) 0.005(5) -0.033(6) C14 0.051(6) 0.060(6) 0.048(5) 0.012(4) 0.007(4) -0.010(4) C15 0.089(8) 0.032(4) 0.046(5) 0.007(4) 0.013(5) 0.002(5) C16 0.054(5) 0.042(5) 0.055(5) 0.020(4) 0.002(4) 0.009(4) C17 0.047(5) 0.033(4) 0.039(4) 0.014(3) 0.004(3) -0.002(3) C18 0.040(5) 0.039(4) 0.052(5) 0.011(4) 0.005(4) 0.004(4) C19 0.042(5) 0.056(6) 0.057(5) 0.020(4) 0.000(4) -0.007(4) C21 0.18(2) 0.166(19) 0.118(15) -0.011(13) -0.022(14) 0.076(16) C20 0.084(13) 0.044(10) 0.076(12) 0.011(9) -0.027(9) 0.032(9) C22 0.068(10) 0.046(8) 0.103(11) 0.049(8) -0.011(7) -0.020(7) C23 0.25(3) 0.26(3) 0.26(3) 0.096(16) 0.059(15) 0.018(13) C20' 0.069(12) 0.054(12) 0.089(13) 0.024(10) -0.027(9) 0.023(9) C22' 0.061(9) 0.042(8) 0.059(8) 0.014(7) 0.002(7) 0.000(7) C23' 0.104(12) 0.109(12) 0.110(12) 0.055(9) 0.012(9) -0.010(9) C24 0.040(5) 0.042(5) 0.047(5) 0.011(4) -0.002(4) -0.006(4) C25 0.048(5) 0.060(6) 0.074(6) 0.036(5) -0.004(5) -0.010(4) C26 0.032(5) 0.085(7) 0.070(6) 0.034(6) -0.001(4) -0.003(5) C27 0.059(6) 0.057(6) 0.065(6) 0.032(5) -0.003(5) -0.011(5) C28 0.041(5) 0.059(6) 0.063(6) 0.026(5) -0.012(4) -0.012(4) C29 0.046(6) 0.082(8) 0.103(9) 0.052(7) 0.006(6) -0.001(5) C30 0.046(6) 0.066(6) 0.096(8) 0.045(6) 0.012(5) -0.001(5) C31 0.049(5) 0.045(5) 0.039(4) 0.017(4) 0.010(4) 0.006(4) C32 0.047(5) 0.056(5) 0.060(6) 0.026(5) 0.008(4) 0.001(4) C33 0.069(7) 0.058(6) 0.067(6) 0.033(5) 0.007(5) 0.003(5) C34 0.071(7) 0.059(6) 0.058(6) 0.023(5) 0.030(5) 0.007(5) C35 0.114(10) 0.071(8) 0.097(9) 0.054(7) 0.029(8) 0.023(7) C36 0.048(5) 0.057(5) 0.053(5) 0.019(4) 0.012(4) 0.014(4) C37 0.081(8) 0.084(8) 0.048(6) 0.013(5) 0.007(5) -0.003(6) C38 0.056(5) 0.044(5) 0.043(5) 0.011(4) 0.018(4) 0.000(4) C39 0.065(6) 0.042(5) 0.047(5) 0.015(4) 0.023(4) 0.000(4) C40 0.064(6) 0.047(5) 0.050(5) 0.020(4) 0.029(4) 0.011(4) C41 0.116(10) 0.071(7) 0.061(7) -0.008(5) 0.042(7) -0.041(7) C42 0.107(9) 0.073(7) 0.060(6) -0.004(5) 0.046(6) -0.037(7) C44 0.093(9) 0.099(9) 0.085(9) 0.061(8) 0.051(7) 0.038(8) C45 0.119(14) 0.073(9) 0.095(11) 0.018(8) -0.035(10) -0.025(9) _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 2.161(6) 2_765 ? Ag1 N1 2.162(6) . ? Ag2 N2 2.164(8) . ? Ag2 N3 2.165(7) . ? Ag2 O6' 2.33(5) 2_656 ? Ag3 N5 2.123(8) . ? Ag3 N4 2.140(7) . ? Ag4 N6 2.131(7) . ? Ag4 N6 2.131(7) 2_465 ? Si1 C6 1.869(9) . ? Si1 C8 1.874(9) . ? Si1 C10 1.884(8) . ? Si1 C3 1.897(8) . ? Si2 C24 1.878(9) . ? Si2 C17 1.886(8) . ? Si2 C22' 1.8993(15) . ? Si2 C20 1.8997(15) . ? Si2 C22 2.070(2) . ? Si2 C20' 2.070(2) . ? Si3 C36 1.873(9) . ? Si3 C34 1.879(9) . ? Si3 C38 1.883(8) . ? Si3 C31 1.889(9) . ? S1 O3 1.409(8) . ? S1 O2 1.415(8) . ? S1 O1 1.424(7) . ? S1 C44 1.804(11) . ? S2 O5' 1.27(8) . ? S2 O6' 1.36(5) . ? S2 O4 1.391(9) . ? S2 O6 1.403(9) . ? S2 O5 1.466(10) . ? S2 O4' 1.70(4) . ? S2 C45 1.828(12) . ? S3 O8 1.327(16) . ? S3 O9 1.38(4) . ? S3 O7 1.419(8) . ? S3 O9' 1.50(4) . ? S3 O8' 1.58(3) . ? S3 C46' 1.653(5) . ? S3 C46 1.668(5) . ? F1 C44 1.301(15) . ? F2 C44 1.310(15) . ? F3 C44 1.326(13) . ? F4 C45 1.300(4) . ? F5 C45 1.301(5) . ? F6 C45 1.301(5) . ? F4' C45 1.302(5) . ? F4' F5' 1.73(4) . ? F5' C45 1.301(5) . ? F6' C45 1.299(4) . ? F7 C46 1.330(5) . ? F7 C46' 1.45(8) . ? F8 C46 1.329(5) . ? F9 C46 1.326(5) . ? F8' C46' 1.49(7) . ? F9' C46' 1.323(5) . ? O6' Ag2 2.33(5) 2_656 ? O10 C43 1.491(5) . ? O10 H10A 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? O10' C43' 1.489(4) . ? O10' H10A 1.1323 . ? O10' H10D 0.9600 . ? C43' H43D 0.9600 . ? C43' H43E 0.9600 . ? C43' H43F 0.9600 . ? N1 C1 1.331(10) . ? N1 C5 1.345(11) . ? N2 C12 1.321(14) . ? N2 C13 1.330(15) . ? N3 C19 1.321(12) . ? N3 C15 1.334(13) . ? N4 C27 1.337(12) . ? N4 C26 1.338(12) . ? N5 C29 1.331(13) . ? N5 C33 1.342(13) . ? N6 C40 1.336(12) . ? N6 C41 1.348(13) . ? C1 C2 1.380(11) . ? C1 H1A 0.9300 . ? C2 C3 1.394(12) . ? C2 H2A 0.9300 . ? C3 C4 1.386(11) . ? C4 C5 1.382(12) . ? C4 H4A 0.9300 . ? C5 H5A 0.9300 . ? C6 C7 1.442(2) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9600 . ? C7 H7B 0.9600 . ? C7 H7C 0.9600 . ? C8 C9 1.442(2) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C11 1.374(13) . ? C10 C14 1.395(13) . ? C11 C12 1.380(13) . ? C11 H11A 0.9300 . ? C12 H12A 0.9300 . ? C13 C14 1.400(14) . ? C13 H13A 0.9300 . ? C14 H14A 0.9300 . ? C15 C16 1.385(13) . ? C15 H15A 0.9300 . ? C16 C17 1.389(12) . ? C16 H16A 0.9300 . ? C17 C18 1.381(11) . ? C18 C19 1.374(12) . ? C18 H18A 0.9300 . ? C19 H19A 0.9300 . ? C21 C20 1.4398(15) . ? C21 C20' 1.440(2) . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C21 H21D 0.9600 . ? C21 H21E 0.9600 . ? C21 H21F 0.9600 . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C22 C23 1.4396(15) . ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C23 H23A 0.9600 . ? C23 H23B 0.9600 . ? C23 H23C 0.9600 . ? C20' H20C 0.9700 . ? C20' H20D 0.9700 . ? C22' C23' 1.440(2) . ? C22' H22C 0.9700 . ? C22' H22D 0.9700 . ? C23' H23D 0.9600 . ? C23' H23E 0.9600 . ? C23' H23F 0.9600 . ? C24 C28 1.385(12) . ? C24 C25 1.392(12) . ? C25 C26 1.370(13) . ? C25 H25A 0.9300 . ? C26 H26A 0.9300 . ? C27 C28 1.368(12) . ? C27 H27A 0.9300 . ? C28 H28A 0.9300 . ? C29 C30 1.377(14) . ? C29 H29A 0.9300 . ? C30 C31 1.374(13) . ? C30 H30A 0.9300 . ? C31 C32 1.388(12) . ? C32 C33 1.389(13) . ? C32 H32A 0.9300 . ? C33 H33A 0.9300 . ? C34 C35 1.442(2) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 C37 1.442(2) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 H37A 0.9600 . ? C37 H37B 0.9600 . ? C37 H37C 0.9600 . ? C38 C42 1.371(13) . ? C38 C39 1.402(12) . ? C39 C40 1.377(12) . ? C39 H39A 0.9300 . ? C40 H40A 0.9300 . ? C41 C42 1.371(14) . ? C41 H41A 0.9300 . ? C42 H42A 0.9300 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 179.999(1) 2_765 . ? N2 Ag2 N3 152.6(3) . . ? N2 Ag2 O6' 94.3(13) . 2_656 ? N3 Ag2 O6' 104.6(13) . 2_656 ? N5 Ag3 N4 171.3(3) . . ? N6 Ag4 N6 179.998(1) . 2_465 ? C6 Si1 C8 112.5(4) . . ? C6 Si1 C10 108.5(4) . . ? C8 Si1 C10 110.1(4) . . ? C6 Si1 C3 111.0(4) . . ? C8 Si1 C3 111.0(4) . . ? C10 Si1 C3 103.4(3) . . ? C24 Si2 C17 108.8(4) . . ? C24 Si2 C22' 114.5(7) . . ? C17 Si2 C22' 111.2(6) . . ? C24 Si2 C20 111.9(8) . . ? C17 Si2 C20 110.2(5) . . ? C22' Si2 C20 99.9(12) . . ? C24 Si2 C22 105.3(7) . . ? C17 Si2 C22 98.6(7) . . ? C22' Si2 C22 21.2(7) . . ? C20 Si2 C22 120.9(11) . . ? C24 Si2 C20' 98.4(8) . . ? C17 Si2 C20' 107.8(5) . . ? C22' Si2 C20' 115.2(9) . . ? C20 Si2 C20' 16.6(11) . . ? C22 Si2 C20' 136.4(9) . . ? C36 Si3 C34 111.8(4) . . ? C36 Si3 C38 112.3(4) . . ? C34 Si3 C38 108.2(4) . . ? C36 Si3 C31 109.9(4) . . ? C34 Si3 C31 112.9(4) . . ? C38 Si3 C31 101.3(4) . . ? O3 S1 O2 117.7(6) . . ? O3 S1 O1 115.3(5) . . ? O2 S1 O1 111.9(5) . . ? O3 S1 C44 103.1(5) . . ? O2 S1 C44 101.5(6) . . ? O1 S1 C44 105.0(6) . . ? O5' S2 O6' 100(4) . . ? O5' S2 O4 82(3) . . ? O6' S2 O4 149(2) . . ? O5' S2 O6 137(3) . . ? O6' S2 O6 40(2) . . ? O4 S2 O6 122.4(8) . . ? O5' S2 O5 31(3) . . ? O6' S2 O5 72(2) . . ? O4 S2 O5 113.1(7) . . ? O6 S2 O5 111.6(7) . . ? O5' S2 O4' 128(4) . . ? O6' S2 O4' 98(3) . . ? O4 S2 O4' 58.5(14) . . ? O6 S2 O4' 64.0(15) . . ? O5 S2 O4' 142.9(12) . . ? O5' S2 C45 107(3) . . ? O6' S2 C45 107(2) . . ? O4 S2 C45 101.7(6) . . ? O6 S2 C45 101.4(6) . . ? O5 S2 C45 103.2(5) . . ? O4' S2 C45 113.8(11) . . ? O8 S3 O9 102.7(18) . . ? O8 S3 O7 122.5(8) . . ? O9 S3 O7 124(2) . . ? O8 S3 O9' 123(2) . . ? O9 S3 O9' 20(3) . . ? O7 S3 O9' 108(3) . . ? O8 S3 O8' 31.7(11) . . ? O9 S3 O8' 108(2) . . ? O7 S3 O8' 97.3(10) . . ? O9' S3 O8' 126(2) . . ? O8 S3 C46' 81.9(19) . . ? O9 S3 C46' 101(3) . . ? O7 S3 C46' 115(3) . . ? O9' S3 C46' 100(3) . . ? O8' S3 C46' 110.9(17) . . ? O8 S3 C46 100.3(11) . . ? O9 S3 C46 108(2) . . ? O7 S3 C46 94.9(8) . . ? O9' S3 C46 99(3) . . ? O8' S3 C46 125.0(13) . . ? C46' S3 C46 22(3) . . ? C45 F4' F5' 48.3(13) . . ? C45 F5' F4' 48.4(13) . . ? C46 F7 C46' 26(2) . . ? F9 C46 F8 97.6(17) . . ? F9 C46 F7 97.1(15) . . ? F8 C46 F7 105.5(13) . . ? F9 C46 S3 114.2(17) . . ? F8 C46 S3 119.5(11) . . ? F7 C46 S3 118.8(8) . . ? F9' C46' F7 95(4) . . ? F9' C46' F8' 109(4) . . ? F7 C46' F8' 98.5(19) . . ? F9' C46' S3 127(3) . . ? F7 C46' S3 113(4) . . ? F8' C46' S3 111(4) . . ? S2 O6' Ag2 145(4) . 2_656 ? C43 O10 H10A 108.2 . . ? O10 C43 H43A 109.5 . . ? O10 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? O10 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C43' O10' H10A 94.1 . . ? C43' O10' H10D 109.6 . . ? H10A O10' H10D 108.0 . . ? O10' C43' H43D 109.5 . . ? O10' C43' H43E 109.5 . . ? H43D C43' H43E 109.5 . . ? O10' C43' H43F 109.5 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? C1 N1 C5 116.6(7) . . ? C1 N1 Ag1 120.5(6) . . ? C5 N1 Ag1 122.6(6) . . ? C12 N2 C13 116.4(9) . . ? C12 N2 Ag2 121.6(8) . . ? C13 N2 Ag2 121.5(8) . . ? C19 N3 C15 117.3(8) . . ? C19 N3 Ag2 121.8(7) . . ? C15 N3 Ag2 120.9(6) . . ? C27 N4 C26 117.1(8) . . ? C27 N4 Ag3 121.4(6) . . ? C26 N4 Ag3 121.5(6) . . ? C29 N5 C33 116.6(8) . . ? C29 N5 Ag3 122.7(7) . . ? C33 N5 Ag3 120.2(7) . . ? C40 N6 C41 117.1(8) . . ? C40 N6 Ag4 122.9(6) . . ? C41 N6 Ag4 119.7(7) . . ? N1 C1 C2 123.3(8) . . ? N1 C1 H1A 118.4 . . ? C2 C1 H1A 118.4 . . ? C1 C2 C3 120.5(8) . . ? C1 C2 H2A 119.7 . . ? C3 C2 H2A 119.7 . . ? C4 C3 C2 115.9(7) . . ? C4 C3 Si1 123.2(6) . . ? C2 C3 Si1 120.6(6) . . ? C5 C4 C3 120.2(8) . . ? C5 C4 H4A 119.9 . . ? C3 C4 H4A 119.9 . . ? N1 C5 C4 123.3(8) . . ? N1 C5 H5A 118.3 . . ? C4 C5 H5A 118.3 . . ? C7 C6 Si1 118.2(7) . . ? C7 C6 H6A 107.8 . . ? Si1 C6 H6A 107.8 . . ? C7 C6 H6B 107.8 . . ? Si1 C6 H6B 107.8 . . ? H6A C6 H6B 107.1 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 Si1 117.3(7) . . ? C9 C8 H8A 108.0 . . ? Si1 C8 H8A 108.0 . . ? C9 C8 H8B 108.0 . . ? Si1 C8 H8B 108.0 . . ? H8A C8 H8B 107.2 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C14 115.8(8) . . ? C11 C10 Si1 121.4(7) . . ? C14 C10 Si1 122.7(7) . . ? C10 C11 C12 121.7(10) . . ? C10 C11 H11A 119.2 . . ? C12 C11 H11A 119.2 . . ? N2 C12 C11 123.1(11) . . ? N2 C12 H12A 118.4 . . ? C11 C12 H12A 118.4 . . ? N2 C13 C14 124.3(11) . . ? N2 C13 H13A 117.8 . . ? C14 C13 H13A 117.8 . . ? C10 C14 C13 118.8(10) . . ? C10 C14 H14A 120.6 . . ? C13 C14 H14A 120.6 . . ? N3 C15 C16 123.4(8) . . ? N3 C15 H15A 118.3 . . ? C16 C15 H15A 118.3 . . ? C15 C16 C17 119.3(8) . . ? C15 C16 H16A 120.4 . . ? C17 C16 H16A 120.4 . . ? C18 C17 C16 116.3(8) . . ? C18 C17 Si2 121.5(6) . . ? C16 C17 Si2 122.2(7) . . ? C19 C18 C17 120.9(8) . . ? C19 C18 H18A 119.5 . . ? C17 C18 H18A 119.5 . . ? N3 C19 C18 122.8(9) . . ? N3 C19 H19A 118.6 . . ? C18 C19 H19A 118.6 . . ? C20 C21 C20' 23.9(15) . . ? C20 C21 H21A 109.5 . . ? C20' C21 H21A 106.9 . . ? C20 C21 H21B 109.5 . . ? C20' C21 H21B 88.9 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? C20' C21 H21C 130.0 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C20 C21 H21D 120.3 . . ? C20' C21 H21D 109.5 . . ? H21A C21 H21D 20.5 . . ? H21B C21 H21D 89.0 . . ? H21C C21 H21D 116.7 . . ? C20 C21 H21E 119.2 . . ? C20' C21 H21E 109.5 . . ? H21A C21 H21E 127.5 . . ? H21B C21 H21E 37.1 . . ? H21C C21 H21E 72.7 . . ? H21D C21 H21E 109.5 . . ? C20 C21 H21F 85.5 . . ? C20' C21 H21F 109.5 . . ? H21A C21 H21F 92.1 . . ? H21B C21 H21F 146.5 . . ? H21C C21 H21F 37.5 . . ? H21D C21 H21F 109.5 . . ? H21E C21 H21F 109.5 . . ? C21 C20 Si2 119.5(10) . . ? C21 C20 H20A 107.4 . . ? Si2 C20 H20A 107.4 . . ? C21 C20 H20B 107.4 . . ? Si2 C20 H20B 107.4 . . ? H20A C20 H20B 107.0 . . ? C23 C22 Si2 131(3) . . ? C23 C22 H22A 104.5 . . ? Si2 C22 H22A 104.5 . . ? C23 C22 H22B 104.5 . . ? Si2 C22 H22B 104.5 . . ? H22A C22 H22B 105.7 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21 C20' Si2 109.8(9) . . ? C21 C20' H20C 109.7 . . ? Si2 C20' H20C 109.7 . . ? C21 C20' H20D 109.7 . . ? Si2 C20' H20D 109.7 . . ? H20C C20' H20D 108.2 . . ? C23' C22' Si2 121.3(15) . . ? C23' C22' H22C 107.0 . . ? Si2 C22' H22C 107.0 . . ? C23' C22' H22D 107.0 . . ? Si2 C22' H22D 107.0 . . ? H22C C22' H22D 106.8 . . ? C22' C23' H23D 109.5 . . ? C22' C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C22' C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C28 C24 C25 115.5(8) . . ? C28 C24 Si2 123.2(6) . . ? C25 C24 Si2 121.2(7) . . ? C26 C25 C24 120.4(9) . . ? C26 C25 H25A 119.8 . . ? C24 C25 H25A 119.8 . . ? N4 C26 C25 123.0(9) . . ? N4 C26 H26A 118.5 . . ? C25 C26 H26A 118.5 . . ? N4 C27 C28 122.6(9) . . ? N4 C27 H27A 118.7 . . ? C28 C27 H27A 118.7 . . ? C27 C28 C24 121.2(8) . . ? C27 C28 H28A 119.4 . . ? C24 C28 H28A 119.4 . . ? N5 C29 C30 123.0(10) . . ? N5 C29 H29A 118.5 . . ? C30 C29 H29A 118.5 . . ? C31 C30 C29 121.2(9) . . ? C31 C30 H30A 119.4 . . ? C29 C30 H30A 119.4 . . ? C30 C31 C32 116.3(8) . . ? C30 C31 Si3 123.5(7) . . ? C32 C31 Si3 119.9(7) . . ? C31 C32 C33 119.6(9) . . ? C31 C32 H32A 120.2 . . ? C33 C32 H32A 120.2 . . ? N5 C33 C32 123.3(9) . . ? N5 C33 H33A 118.3 . . ? C32 C33 H33A 118.3 . . ? C35 C34 Si3 115.2(7) . . ? C35 C34 H34A 108.5 . . ? Si3 C34 H34A 108.5 . . ? C35 C34 H34B 108.5 . . ? Si3 C34 H34B 108.5 . . ? H34A C34 H34B 107.5 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 Si3 115.3(7) . . ? C37 C36 H36A 108.4 . . ? Si3 C36 H36A 108.4 . . ? C37 C36 H36B 108.4 . . ? Si3 C36 H36B 108.4 . . ? H36A C36 H36B 107.5 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C42 C38 C39 115.0(8) . . ? C42 C38 Si3 121.9(7) . . ? C39 C38 Si3 122.8(7) . . ? C40 C39 C38 120.7(8) . . ? C40 C39 H39A 119.7 . . ? C38 C39 H39A 119.7 . . ? N6 C40 C39 122.8(8) . . ? N6 C40 H40A 118.6 . . ? C39 C40 H40A 118.6 . . ? N6 C41 C42 122.2(10) . . ? N6 C41 H41A 118.9 . . ? C42 C41 H41A 118.9 . . ? C41 C42 C38 122.0(10) . . ? C41 C42 H42A 119.0 . . ? C38 C42 H42A 119.0 . . ? F1 C44 F2 106.9(10) . . ? F1 C44 F3 111.5(12) . . ? F2 C44 F3 102.7(11) . . ? F1 C44 S1 111.4(9) . . ? F2 C44 S1 111.9(10) . . ? F3 C44 S1 112.1(8) . . ? F6' C45 F4 106(3) . . ? F6' C45 F5 77(2) . . ? F4 C45 F5 125.7(18) . . ? F6' C45 F5' 104.2(8) . . ? F4 C45 F5' 110(3) . . ? F5 C45 F5' 28(2) . . ? F6' C45 F6 24(2) . . ? F4 C45 F6 92.7(18) . . ? F5 C45 F6 101.2(13) . . ? F5' C45 F6 128(2) . . ? F6' C45 F4' 132(3) . . ? F4 C45 F4' 32.1(15) . . ? F5 C45 F4' 107.2(19) . . ? F5' C45 F4' 83(3) . . ? F6 C45 F4' 124(2) . . ? F6' C45 S2 116(3) . . ? F4 C45 S2 113.2(11) . . ? F5 C45 S2 112.8(10) . . ? F5' C45 S2 107(2) . . ? F6 C45 S2 105.7(13) . . ? F4' C45 S2 106.0(14) . . ? 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 C46' F7 C46 F9 -48(3) . . . . ? C46' F7 C46 F8 -148(3) . . . . ? C46' F7 C46 S3 75(2) . . . . ? O8 S3 C46 F9 66.1(17) . . . . ? O9 S3 C46 F9 -41(2) . . . . ? O7 S3 C46 F9 -169.6(15) . . . . ? O9' S3 C46 F9 -60(3) . . . . ? O8' S3 C46 F9 87.9(19) . . . . ? C46' S3 C46 F9 33(5) . . . . ? O8 S3 C46 F8 -178.9(15) . . . . ? O9 S3 C46 F8 74(2) . . . . ? O7 S3 C46 F8 -54.6(15) . . . . ? O9' S3 C46 F8 55(3) . . . . ? O8' S3 C46 F8 -157.1(16) . . . . ? C46' S3 C46 F8 148(6) . . . . ? O8 S3 C46 F7 -47.5(19) . . . . ? O9 S3 C46 F7 -155(2) . . . . ? O7 S3 C46 F7 76.8(17) . . . . ? O9' S3 C46 F7 -174(3) . . . . ? O8' S3 C46 F7 -26(2) . . . . ? C46' S3 C46 F7 -81(5) . . . . ? C46 F7 C46' F9' 66(3) . . . . ? C46 F7 C46' F8' 175(3) . . . . ? C46 F7 C46' S3 -68(4) . . . . ? O8 S3 C46' F9' 157(8) . . . . ? O9 S3 C46' F9' 55(8) . . . . ? O7 S3 C46' F9' -81(8) . . . . ? O9' S3 C46' F9' 35(8) . . . . ? O8' S3 C46' F9' 170(7) . . . . ? C46 S3 C46' F9' -56(4) . . . . ? O8 S3 C46' F7 -88(3) . . . . ? O9 S3 C46' F7 171(3) . . . . ? O7 S3 C46' F7 34(3) . . . . ? O9' S3 C46' F7 150(3) . . . . ? O8' S3 C46' F7 -75(4) . . . . ? C46 S3 C46' F7 59(7) . . . . ? O8 S3 C46' F8' 21(4) . . . . ? O9 S3 C46' F8' -80(4) . . . . ? O7 S3 C46' F8' 144(4) . . . . ? O9' S3 C46' F8' -101(4) . . . . ? O8' S3 C46' F8' 34(5) . . . . ? C46 S3 C46' F8' 168(9) . . . . ? O5' S2 O6' Ag2 -10(6) . . . 2_656 ? O4 S2 O6' Ag2 -103(6) . . . 2_656 ? O6 S2 O6' Ag2 -171(8) . . . 2_656 ? O5 S2 O6' Ag2 2(4) . . . 2_656 ? O4' S2 O6' Ag2 -141(5) . . . 2_656 ? C45 S2 O6' Ag2 101(5) . . . 2_656 ? N1 Ag1 N1 C1 -91(37) 2_765 . . . ? N1 Ag1 N1 C5 95(37) 2_765 . . . ? N3 Ag2 N2 C12 -109.7(11) . . . . ? O6' Ag2 N2 C12 24.0(15) 2_656 . . . ? N3 Ag2 N2 C13 61.5(12) . . . . ? O6' Ag2 N2 C13 -164.8(15) 2_656 . . . ? N2 Ag2 N3 C19 120.3(9) . . . . ? O6' Ag2 N3 C19 -11.5(15) 2_656 . . . ? N2 Ag2 N3 C15 -61.0(12) . . . . ? O6' Ag2 N3 C15 167.2(15) 2_656 . . . ? N5 Ag3 N4 C27 -98(2) . . . . ? N5 Ag3 N4 C26 85(2) . . . . ? N4 Ag3 N5 C29 101(2) . . . . ? N4 Ag3 N5 C33 -71(2) . . . . ? N6 Ag4 N6 C40 7(22) 2_465 . . . ? N6 Ag4 N6 C41 -167(22) 2_465 . . . ? C5 N1 C1 C2 3.0(13) . . . . ? Ag1 N1 C1 C2 -171.4(7) . . . . ? N1 C1 C2 C3 -0.1(13) . . . . ? C1 C2 C3 C4 -2.6(12) . . . . ? C1 C2 C3 Si1 171.5(7) . . . . ? C6 Si1 C3 C4 -139.3(7) . . . . ? C8 Si1 C3 C4 -13.4(9) . . . . ? C10 Si1 C3 C4 104.6(8) . . . . ? C6 Si1 C3 C2 47.1(8) . . . . ? C8 Si1 C3 C2 173.0(7) . . . . ? C10 Si1 C3 C2 -69.0(8) . . . . ? C2 C3 C4 C5 2.3(13) . . . . ? Si1 C3 C4 C5 -171.6(7) . . . . ? C1 N1 C5 C4 -3.2(14) . . . . ? Ag1 N1 C5 C4 171.0(7) . . . . ? C3 C4 C5 N1 0.6(15) . . . . ? C8 Si1 C6 C7 68.7(9) . . . . ? C10 Si1 C6 C7 -53.3(9) . . . . ? C3 Si1 C6 C7 -166.3(8) . . . . ? C6 Si1 C8 C9 -59.0(10) . . . . ? C10 Si1 C8 C9 62.1(10) . . . . ? C3 Si1 C8 C9 175.9(8) . . . . ? C6 Si1 C10 C11 -40.6(8) . . . . ? C8 Si1 C10 C11 -164.1(7) . . . . ? C3 Si1 C10 C11 77.2(8) . . . . ? C6 Si1 C10 C14 144.4(7) . . . . ? C8 Si1 C10 C14 20.9(8) . . . . ? C3 Si1 C10 C14 -97.7(7) . . . . ? C14 C10 C11 C12 0.6(13) . . . . ? Si1 C10 C11 C12 -174.8(8) . . . . ? C13 N2 C12 C11 -1.5(16) . . . . ? Ag2 N2 C12 C11 170.2(8) . . . . ? C10 C11 C12 N2 0.4(16) . . . . ? C12 N2 C13 C14 1.7(16) . . . . ? Ag2 N2 C13 C14 -169.9(7) . . . . ? C11 C10 C14 C13 -0.4(12) . . . . ? Si1 C10 C14 C13 174.9(7) . . . . ? N2 C13 C14 C10 -0.8(15) . . . . ? C19 N3 C15 C16 0.2(14) . . . . ? Ag2 N3 C15 C16 -178.6(7) . . . . ? N3 C15 C16 C17 -0.9(14) . . . . ? C15 C16 C17 C18 0.1(13) . . . . ? C15 C16 C17 Si2 177.0(7) . . . . ? C24 Si2 C17 C18 -144.7(7) . . . . ? C22' Si2 C17 C18 88.2(10) . . . . ? C20 Si2 C17 C18 -21.6(12) . . . . ? C22 Si2 C17 C18 105.8(9) . . . . ? C20' Si2 C17 C18 -39.0(11) . . . . ? C24 Si2 C17 C16 38.6(8) . . . . ? C22' Si2 C17 C16 -88.5(10) . . . . ? C20 Si2 C17 C16 161.7(12) . . . . ? C22 Si2 C17 C16 -70.9(9) . . . . ? C20' Si2 C17 C16 144.3(10) . . . . ? C16 C17 C18 C19 1.2(13) . . . . ? Si2 C17 C18 C19 -175.6(7) . . . . ? C15 N3 C19 C18 1.3(14) . . . . ? Ag2 N3 C19 C18 -180.0(7) . . . . ? C17 C18 C19 N3 -2.0(14) . . . . ? C20' C21 C20 Si2 93(2) . . . . ? C24 Si2 C20 C21 -44(3) . . . . ? C17 Si2 C20 C21 -165(2) . . . . ? C22' Si2 C20 C21 78(2) . . . . ? C22 Si2 C20 C21 81(3) . . . . ? C20' Si2 C20 C21 -80.8(17) . . . . ? C24 Si2 C22 C23 -64(4) . . . . ? C17 Si2 C22 C23 48(4) . . . . ? C22' Si2 C22 C23 177(5) . . . . ? C20 Si2 C22 C23 168(4) . . . . ? C20' Si2 C22 C23 175(4) . . . . ? C20 C21 C20' Si2 -57.9(5) . . . . ? C24 Si2 C20' C21 -80.1(17) . . . . ? C17 Si2 C20' C21 167.0(15) . . . . ? C22' Si2 C20' C21 42(2) . . . . ? C20 Si2 C20' C21 65.9(8) . . . . ? C22 Si2 C20' C21 43(2) . . . . ? C24 Si2 C22' C23' -150(2) . . . . ? C17 Si2 C22' C23' -26(2) . . . . ? C20 Si2 C22' C23' 91(2) . . . . ? C22 Si2 C22' C23' -82(3) . . . . ? C20' Si2 C22' C23' 97(2) . . . . ? C17 Si2 C24 C28 30.7(9) . . . . ? C22' Si2 C24 C28 155.8(10) . . . . ? C20 Si2 C24 C28 -91.3(11) . . . . ? C22 Si2 C24 C28 135.6(10) . . . . ? C20' Si2 C24 C28 -81.4(9) . . . . ? C17 Si2 C24 C25 -151.2(8) . . . . ? C22' Si2 C24 C25 -26.0(11) . . . . ? C20 Si2 C24 C25 86.8(11) . . . . ? C22 Si2 C24 C25 -46.3(11) . . . . ? C20' Si2 C24 C25 96.7(9) . . . . ? C28 C24 C25 C26 3.7(15) . . . . ? Si2 C24 C25 C26 -174.6(8) . . . . ? C27 N4 C26 C25 3.5(16) . . . . ? Ag3 N4 C26 C25 -179.1(8) . . . . ? C24 C25 C26 N4 -4.9(17) . . . . ? C26 N4 C27 C28 -1.2(16) . . . . ? Ag3 N4 C27 C28 -178.6(8) . . . . ? N4 C27 C28 C24 0.3(17) . . . . ? C25 C24 C28 C27 -1.5(15) . . . . ? Si2 C24 C28 C27 176.8(8) . . . . ? C33 N5 C29 C30 1.2(18) . . . . ? Ag3 N5 C29 C30 -170.7(9) . . . . ? N5 C29 C30 C31 1.0(19) . . . . ? C29 C30 C31 C32 -2.2(16) . . . . ? C29 C30 C31 Si3 171.4(9) . . . . ? C36 Si3 C31 C30 149.7(8) . . . . ? C34 Si3 C31 C30 24.1(10) . . . . ? C38 Si3 C31 C30 -91.4(9) . . . . ? C36 Si3 C31 C32 -37.0(8) . . . . ? C34 Si3 C31 C32 -162.6(7) . . . . ? C38 Si3 C31 C32 82.0(8) . . . . ? C30 C31 C32 C33 1.3(14) . . . . ? Si3 C31 C32 C33 -172.5(7) . . . . ? C29 N5 C33 C32 -2.2(16) . . . . ? Ag3 N5 C33 C32 169.9(8) . . . . ? C31 C32 C33 N5 1.0(16) . . . . ? C36 Si3 C34 C35 63.3(10) . . . . ? C38 Si3 C34 C35 -60.8(10) . . . . ? C31 Si3 C34 C35 -172.1(8) . . . . ? C34 Si3 C36 C37 66.0(9) . . . . ? C38 Si3 C36 C37 -172.2(8) . . . . ? C31 Si3 C36 C37 -60.2(9) . . . . ? C36 Si3 C38 C42 -156.8(10) . . . . ? C34 Si3 C38 C42 -32.9(11) . . . . ? C31 Si3 C38 C42 86.0(10) . . . . ? C36 Si3 C38 C39 29.8(9) . . . . ? C34 Si3 C38 C39 153.6(8) . . . . ? C31 Si3 C38 C39 -87.4(8) . . . . ? C42 C38 C39 C40 -3.6(14) . . . . ? Si3 C38 C39 C40 170.3(7) . . . . ? C41 N6 C40 C39 2.8(15) . . . . ? Ag4 N6 C40 C39 -171.5(7) . . . . ? C38 C39 C40 N6 -0.2(14) . . . . ? C40 N6 C41 C42 -1(2) . . . . ? Ag4 N6 C41 C42 173.0(11) . . . . ? N6 C41 C42 C38 -3(2) . . . . ? C39 C38 C42 C41 4.9(19) . . . . ? Si3 C38 C42 C41 -169.0(11) . . . . ? O3 S1 C44 F1 -54.8(11) . . . . ? O2 S1 C44 F1 67.5(10) . . . . ? O1 S1 C44 F1 -175.8(9) . . . . ? O3 S1 C44 F2 64.7(10) . . . . ? O2 S1 C44 F2 -172.9(9) . . . . ? O1 S1 C44 F2 -56.3(10) . . . . ? O3 S1 C44 F3 179.5(11) . . . . ? O2 S1 C44 F3 -58.2(12) . . . . ? O1 S1 C44 F3 58.4(12) . . . . ? F4' F5' C45 F6' 131(3) . . . . ? F4' F5' C45 F4 18.3(19) . . . . ? F4' F5' C45 F5 148(6) . . . . ? F4' F5' C45 F6 129(3) . . . . ? F4' F5' C45 S2 -104.8(16) . . . . ? F5' F4' C45 F6' -103(2) . . . . ? F5' F4' C45 F4 -146(4) . . . . ? F5' F4' C45 F5 -15(3) . . . . ? F5' F4' C45 F6 -132(3) . . . . ? F5' F4' C45 S2 105(2) . . . . ? O5' S2 C45 F6' 74(4) . . . . ? O6' S2 C45 F6' -33(3) . . . . ? O4 S2 C45 F6' 159(2) . . . . ? O6 S2 C45 F6' -74(2) . . . . ? O5 S2 C45 F6' 42(2) . . . . ? O4' S2 C45 F6' -140(3) . . . . ? O5' S2 C45 F4 -163(4) . . . . ? O6' S2 C45 F4 90(3) . . . . ? O4 S2 C45 F4 -77.6(15) . . . . ? O6 S2 C45 F4 49.3(16) . . . . ? O5 S2 C45 F4 164.9(14) . . . . ? O4' S2 C45 F4 -17(2) . . . . ? O5' S2 C45 F5 -13(4) . . . . ? O6' S2 C45 F5 -119(3) . . . . ? O4 S2 C45 F5 72.7(17) . . . . ? O6 S2 C45 F5 -160.4(17) . . . . ? O5 S2 C45 F5 -44.7(17) . . . . ? O4' S2 C45 F5 133(2) . . . . ? O5' S2 C45 F5' -42(4) . . . . ? O6' S2 C45 F5' -149(3) . . . . ? O4 S2 C45 F5' 43(2) . . . . ? O6 S2 C45 F5' 170(2) . . . . ? O5 S2 C45 F5' -74(2) . . . . ? O4' S2 C45 F5' 104(3) . . . . ? O5' S2 C45 F6 97(4) . . . . ? O6' S2 C45 F6 -10(3) . . . . ? O4 S2 C45 F6 -177.6(16) . . . . ? O6 S2 C45 F6 -50.7(16) . . . . ? O5 S2 C45 F6 65.0(16) . . . . ? O4' S2 C45 F6 -117(2) . . . . ? O5' S2 C45 F4' -130(4) . . . . ? O6' S2 C45 F4' 124(3) . . . . ? O4 S2 C45 F4' -44.3(17) . . . . ? O6 S2 C45 F4' 82.6(17) . . . . ? O5 S2 C45 F4' -161.8(16) . . . . ? O4' S2 C45 F4' 16(2) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 5.264 _refine_diff_density_min -4.263 _refine_diff_density_rms 0.134 _database_code_depnum_ccdc_archive 'CCDC 939630' ####################################################################### # # 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_939631 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C47 H60 Ag3 F9 N6 O10 S3 Si3' _chemical_formula_weight 1544.07 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 '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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.85860(10) _cell_length_b 14.04530(10) _cell_length_c 20.4624(2) _cell_angle_alpha 107.5280(10) _cell_angle_beta 103.8110(10) _cell_angle_gamma 91.5190(10) _cell_volume 3138.09(5) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 8542 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 24.98 _exptl_crystal_description flat _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.634 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1552 _exptl_absorpt_coefficient_mu 1.166 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7361 _exptl_absorpt_correction_T_max 0.8538 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Breeze CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 47744 _diffrn_reflns_av_R_equivalents 0.0367 _diffrn_reflns_av_unetI/netI 0.0499 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.53 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12315 _reflns_number_gt 7913 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The carbon atoms of the ethyl groups (C(20), C(21), C(22), C(23)), triflate anions, and, solvate ethanol molecules were restrained using DFIX, ISOR and PART, owing to their high state of disorder. Also, the distance restraints for the six ethyl groups attached to silicon atoms were introduced. Therefore, the number of restraints is 152. In that the large positive (4.85) difference Fourier peak are located at short distance from Ag(3) (1.00) atom, the peak can be attributed to ghost of the heavy silver atom. ; _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^)+(0.0625P)^2^+37.4798P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12315 _refine_ls_number_parameters 814 _refine_ls_number_restraints 152 _refine_ls_R_factor_all 0.1365 _refine_ls_R_factor_gt 0.0913 _refine_ls_wR_factor_ref 0.2352 _refine_ls_wR_factor_gt 0.2060 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -1.0000 1.0000 0.0000 0.0699(4) Uani 1 2 d S . . Ag2 Ag -0.60773(8) 0.49036(7) -0.21639(5) 0.0709(3) Uani 1 1 d . . . Ag3 Ag 0.18127(12) 0.61663(10) 0.25338(6) 0.1164(5) Uani 1 1 d D . . Ag4 Ag 0.5000 1.0000 0.0000 0.0548(3) Uani 1 2 d S . . Si1 Si -1.0146(2) 0.7666(2) -0.34443(14) 0.0444(6) Uani 1 1 d . . . Si2 Si -0.2317(3) 0.2719(2) -0.01038(16) 0.0607(8) Uani 1 1 d D . . Si3 Si 0.5209(2) 1.06352(18) 0.34808(13) 0.0405(6) Uani 1 1 d . . . S1 S -0.7347(2) 1.20849(19) 0.01454(14) 0.0543(6) Uani 1 1 d . . . S2 S -0.8404(3) 0.2267(2) -0.28972(15) 0.0687(8) Uani 1 1 d D . . S3 S 0.3758(2) 0.44241(19) 0.29984(13) 0.0505(6) Uani 1 1 d . . . F1 F -0.6913(10) 1.3492(7) -0.0371(6) 0.130(4) Uani 1 1 d . . . F2 F -0.7943(10) 1.2196(7) -0.1120(4) 0.128(4) Uani 1 1 d . . . F3 F -0.8648(9) 1.3294(9) -0.0360(6) 0.141(4) Uani 1 1 d . . . F4' F -0.830(3) 0.1551(16) -0.4203(10) 0.139(8) Uani 0.50 1 d PDU A 1 F5' F -0.6767(13) 0.2739(17) -0.3544(11) 0.127(6) Uani 0.50 1 d PDU B 1 C44 C -0.8605(16) 0.2116(8) -0.3923(2) 0.111(11) Uani 0.50 1 d PDU A 1 F4 F -0.7507(19) 0.202(2) -0.3994(15) 0.129(8) Uani 0.50 1 d PDU A 2 F5 F -0.9511(19) 0.1391(15) -0.4231(11) 0.151(8) Uani 0.50 1 d PDU C 2 C44' C -0.7929(12) 0.2470(13) -0.3724(7) 0.089(9) Uani 0.50 1 d PDU A 2 F6 F -0.8728(13) 0.3077(9) -0.3903(6) 0.182(5) Uani 1 1 d DU . . F7 F 0.4193(9) 0.4411(9) 0.4308(4) 0.139(4) Uani 1 1 d . . . F8 F 0.5669(7) 0.4820(9) 0.4003(5) 0.142(4) Uani 1 1 d . . . F9 F 0.4438(9) 0.5827(7) 0.4210(5) 0.135(4) Uani 1 1 d . . . O1 O -0.7074(8) 1.2824(6) 0.0836(4) 0.078(2) Uani 1 1 d . . . O2 O -0.8401(9) 1.1471(7) 0.0011(5) 0.096(3) Uani 1 1 d . . . O3 O -0.6389(9) 1.1606(7) -0.0047(5) 0.095(3) Uani 1 1 d . . . O4 O -0.7811(7) 0.3215(7) -0.2443(5) 0.087(3) Uani 1 1 d . A . O5 O -0.9606(8) 0.2231(8) -0.2956(8) 0.138(5) Uani 1 1 d . A . O6 O -0.7838(11) 0.1423(8) -0.2811(5) 0.119(4) Uani 1 1 d . A . O7 O 0.4027(8) 0.3424(6) 0.2793(5) 0.096(3) Uani 1 1 d . . . O8 O 0.2573(7) 0.4518(7) 0.3024(5) 0.082(2) Uani 1 1 d . . . O9 O 0.4163(9) 0.5091(7) 0.2695(5) 0.107(3) Uani 1 1 d . . . O10A O 0.140(2) 0.6071(17) 0.3697(13) 0.131(9) Uani 0.50 1 d PDU D 1 H10A H 0.1381 0.5456 0.3828 0.157 Uiso 0.50 1 d PR D 1 C46A C 0.190(3) 0.6947(16) 0.4280(12) 0.093(10) Uani 0.50 1 d PD D 1 H46A H 0.1374 0.7484 0.4337 0.111 Uiso 0.50 1 calc PR D 1 H46B H 0.2676 0.7214 0.4270 0.111 Uiso 0.50 1 calc PR D 1 O10B O 0.0803(14) 0.6424(14) 0.3483(7) 0.078(5) Uani 0.50 1 d PDU D 2 H10B H -0.0033 0.6491 0.3417 0.093 Uiso 0.50 1 d PR D 2 C46B C 0.140(7) 0.679(3) 0.4216(15) 0.27(5) Uani 0.50 1 d PDU D 2 H46C H 0.0843 0.7217 0.4421 0.329 Uiso 0.50 1 calc PR D 2 H46D H 0.2038 0.7262 0.4223 0.329 Uiso 0.50 1 calc PR D 2 C47 C 0.197(3) 0.639(2) 0.4814(14) 0.222(13) Uani 1 1 d DU . . H47A H 0.2069 0.6868 0.5288 0.266 Uiso 0.50 1 calc PR D 1 H47B H 0.2634 0.5986 0.4811 0.266 Uiso 0.50 1 calc PR D 1 H47C H 0.1246 0.5940 0.4686 0.266 Uiso 0.50 1 calc PR D 1 H47D H 0.2293 0.6949 0.5248 0.266 Uiso 0.50 1 calc PR D 2 H47E H 0.2596 0.5990 0.4685 0.266 Uiso 0.50 1 calc PR D 2 H47F H 0.1383 0.5959 0.4895 0.266 Uiso 0.50 1 calc PR D 2 N1 N -1.0257(9) 0.9374(6) -0.1120(5) 0.066(2) Uani 1 1 d . . . N2 N -0.7323(7) 0.5686(7) -0.2680(5) 0.062(2) Uani 1 1 d . . . N3 N -0.4917(7) 0.4238(7) -0.1496(4) 0.057(2) Uani 1 1 d . . . N4 N 0.0517(8) 0.5086(7) 0.1675(5) 0.060(2) Uani 1 1 d . . . N5 N 0.2919(11) 0.7587(8) 0.2959(5) 0.082(3) Uani 1 1 d . . . N6 N 0.5216(7) 1.0337(6) 0.1129(4) 0.0499(19) Uani 1 1 d . . . C1 C -0.9570(13) 0.9733(10) -0.1446(7) 0.094(5) Uani 1 1 d . . . H1A H -0.9046 1.0320 -0.1179 0.112 Uiso 1 1 calc R . . C2 C -0.9590(12) 0.9293(9) -0.2147(6) 0.080(4) Uani 1 1 d . . . H2A H -0.9108 0.9592 -0.2358 0.096 Uiso 1 1 calc R . . C3 C -1.0312(8) 0.8411(7) -0.2551(5) 0.049(2) Uani 1 1 d . . . C4 C -1.1058(9) 0.8079(7) -0.2217(5) 0.051(2) Uani 1 1 d . . . H4A H -1.1609 0.7507 -0.2475 0.062 Uiso 1 1 calc R . . C5 C -1.1009(10) 0.8566(8) -0.1517(6) 0.058(3) Uani 1 1 d . . . H5A H -1.1534 0.8318 -0.1306 0.069 Uiso 1 1 calc R . . C6 C -1.1522(8) 0.6879(8) -0.4014(5) 0.057(3) Uani 1 1 d D . . H6A H -1.1766 0.6447 -0.3757 0.069 Uiso 1 1 calc R . . H6B H -1.2139 0.7328 -0.4082 0.069 Uiso 1 1 calc R . . C7 C -1.1458(12) 0.6243(10) -0.4706(5) 0.090(4) Uani 1 1 d D . . H7A H -1.2220 0.5861 -0.4966 0.108 Uiso 1 1 calc R . . H7B H -1.0869 0.5777 -0.4648 0.108 Uiso 1 1 calc R . . H7C H -1.1240 0.6661 -0.4973 0.108 Uiso 1 1 calc R . . C8 C -0.9633(9) 0.8545(8) -0.3877(6) 0.059(3) Uani 1 1 d D . . H8A H -0.8883 0.8924 -0.3566 0.071 Uiso 1 1 calc R . . H8B H -0.9482 0.8141 -0.4330 0.071 Uiso 1 1 calc R . . C9 C -1.0447(11) 0.9255(9) -0.4021(7) 0.083(4) Uani 1 1 d D . . H9A H -1.0124 0.9675 -0.4252 0.100 Uiso 1 1 calc R . . H9B H -1.0577 0.9681 -0.3574 0.100 Uiso 1 1 calc R . . H9C H -1.1191 0.8889 -0.4334 0.100 Uiso 1 1 calc R . . C10 C -0.9002(8) 0.6837(7) -0.3204(5) 0.047(2) Uani 1 1 d . . . C11 C -0.9313(9) 0.5958(8) -0.3078(6) 0.059(3) Uani 1 1 d . . . H11A H -1.0114 0.5733 -0.3166 0.071 Uiso 1 1 calc R . . C12 C -0.8467(10) 0.5415(9) -0.2827(7) 0.069(3) Uani 1 1 d . . . H12A H -0.8708 0.4814 -0.2753 0.083 Uiso 1 1 calc R . . C13 C -0.7007(10) 0.6514(9) -0.2814(6) 0.069(3) Uani 1 1 d . . . H13A H -0.6200 0.6708 -0.2735 0.082 Uiso 1 1 calc R . . C14 C -0.7817(9) 0.7100(8) -0.3064(6) 0.059(3) Uani 1 1 d . . . H14A H -0.7553 0.7693 -0.3141 0.071 Uiso 1 1 calc R . . C15 C -0.5271(9) 0.3449(9) -0.1346(6) 0.063(3) Uani 1 1 d . E . H15A H -0.6065 0.3177 -0.1541 0.075 Uiso 1 1 calc R . . C16 C -0.4542(9) 0.3002(8) -0.0919(6) 0.060(3) Uani 1 1 d . . . H16A H -0.4846 0.2447 -0.0816 0.073 Uiso 1 1 calc R E . C17 C -0.3367(8) 0.3357(7) -0.0637(5) 0.046(2) Uani 1 1 d . E . C18 C -0.3010(9) 0.4185(8) -0.0803(6) 0.060(3) Uani 1 1 d . . . H18A H -0.2217 0.4466 -0.0627 0.072 Uiso 1 1 calc R E . C19 C -0.3793(10) 0.4599(8) -0.1220(6) 0.065(3) Uani 1 1 d . E . H19A H -0.3524 0.5171 -0.1319 0.078 Uiso 1 1 calc R . . C20 C -0.304(3) 0.1918(15) 0.0265(14) 0.059(9) Uani 0.40 1 d PDU E 1 H20A H -0.3728 0.1500 -0.0097 0.071 Uiso 0.40 1 calc PR E 1 H20B H -0.2498 0.1469 0.0435 0.071 Uiso 0.40 1 calc PR E 1 C21 C -0.340(3) 0.260(2) 0.0850(14) 0.066(8) Uani 0.40 1 d PDU E 1 H21A H -0.4019 0.2249 0.0962 0.080 Uiso 0.40 1 calc PR E 1 H21B H -0.3697 0.3176 0.0716 0.080 Uiso 0.40 1 calc PR E 1 H21C H -0.2731 0.2831 0.1266 0.080 Uiso 0.40 1 calc PR E 1 C22 C -0.188(5) 0.1534(18) -0.060(3) 0.16(3) Uani 0.40 1 d PDU E 1 H22A H -0.1280 0.1268 -0.0291 0.196 Uiso 0.40 1 calc PR E 1 H22B H -0.2551 0.1017 -0.0856 0.196 Uiso 0.40 1 calc PR E 1 C23 C -0.140(4) 0.191(4) -0.107(3) 0.128(18) Uani 0.40 1 d PDU E 1 H23A H -0.1059 0.1375 -0.1368 0.154 Uiso 0.40 1 calc PR E 1 H23B H -0.0798 0.2472 -0.0794 0.154 Uiso 0.40 1 calc PR E 1 H23C H -0.2027 0.2147 -0.1376 0.154 Uiso 0.40 1 calc PR E 1 C20' C -0.306(2) 0.224(2) 0.0440(14) 0.098(10) Uani 0.60 1 d PDU E 2 H20C H -0.3468 0.2800 0.0676 0.118 Uiso 0.60 1 calc PR E 2 H20D H -0.3685 0.1717 0.0103 0.118 Uiso 0.60 1 calc PR E 2 C21' C -0.249(2) 0.182(2) 0.0984(14) 0.114(9) Uani 0.60 1 d PDU E 2 H21D H -0.3079 0.1508 0.1140 0.137 Uiso 0.60 1 calc PR E 2 H21E H -0.2000 0.2358 0.1388 0.137 Uiso 0.60 1 calc PR E 2 H21F H -0.2001 0.1315 0.0790 0.137 Uiso 0.60 1 calc PR E 2 C22' C -0.1650(12) 0.1866(13) -0.0742(8) 0.062(5) Uani 0.60 1 d PDU E 2 H22C H -0.1241 0.2284 -0.0946 0.075 Uiso 0.60 1 calc PR E 2 H22D H -0.1042 0.1562 -0.0470 0.075 Uiso 0.60 1 calc PR E 2 C23' C -0.2363(16) 0.1054(13) -0.1331(9) 0.075(6) Uani 0.60 1 d PDU E 2 H23D H -0.1868 0.0682 -0.1620 0.090 Uiso 0.60 1 calc PR E 2 H23E H -0.2958 0.1331 -0.1624 0.090 Uiso 0.60 1 calc PR E 2 H23F H -0.2745 0.0600 -0.1149 0.090 Uiso 0.60 1 calc PR E 2 C24 C -0.1184(8) 0.3699(7) 0.0583(5) 0.043(2) Uani 1 1 d . E . C25 C -0.0049(8) 0.3478(7) 0.0811(5) 0.050(2) Uani 1 1 d . . . H25A H 0.0171 0.2836 0.0594 0.060 Uiso 1 1 calc R E . C26 C 0.0762(10) 0.4186(9) 0.1350(6) 0.062(3) Uani 1 1 d . E . H26A H 0.1531 0.4015 0.1493 0.075 Uiso 1 1 calc R . . C27 C -0.0556(11) 0.5309(7) 0.1467(6) 0.061(3) Uani 1 1 d . E . H27A H -0.0740 0.5959 0.1696 0.074 Uiso 1 1 calc R . . C28 C -0.1434(9) 0.4648(7) 0.0932(5) 0.053(2) Uani 1 1 d . . . H28A H -0.2195 0.4844 0.0808 0.063 Uiso 1 1 calc R E . C29 C 0.2465(11) 0.8443(12) 0.3111(7) 0.082(4) Uani 1 1 d . . . H29A H 0.1658 0.8426 0.3096 0.098 Uiso 1 1 calc R . . C30 C 0.3106(10) 0.9383(9) 0.3295(6) 0.068(3) Uani 1 1 d . . . H30A H 0.2734 0.9980 0.3406 0.081 Uiso 1 1 calc R . . C31 C 0.4272(8) 0.9437(7) 0.3313(5) 0.046(2) Uani 1 1 d . . . C32 C 0.4725(11) 0.8521(8) 0.3159(6) 0.068(3) Uani 1 1 d . . . H32A H 0.5530 0.8506 0.3171 0.082 Uiso 1 1 calc R . . C33 C 0.4039(13) 0.7632(9) 0.2989(6) 0.079(4) Uani 1 1 d . . . H33A H 0.4391 0.7023 0.2889 0.094 Uiso 1 1 calc R . . C34 C 0.6691(8) 1.0585(7) 0.4045(4) 0.052(2) Uani 1 1 d D . . H34A H 0.7086 1.0080 0.3751 0.062 Uiso 1 1 calc R . . H34B H 0.7148 1.1245 0.4172 0.062 Uiso 1 1 calc R . . C35 C 0.6749(10) 1.0349(9) 0.4695(5) 0.072(3) Uani 1 1 d D . . H35A H 0.7567 1.0349 0.4940 0.086 Uiso 1 1 calc R . . H35B H 0.6330 0.9685 0.4581 0.086 Uiso 1 1 calc R . . H35C H 0.6388 1.0855 0.5004 0.086 Uiso 1 1 calc R . . C36 C 0.4491(10) 1.1746(7) 0.3883(4) 0.056(3) Uani 1 1 d D . . H36A H 0.4935 1.2354 0.3883 0.067 Uiso 1 1 calc R . . H36B H 0.3699 1.1693 0.3569 0.067 Uiso 1 1 calc R . . C37 C 0.4378(11) 1.1903(10) 0.4598(4) 0.077(3) Uani 1 1 d D . . H37A H 0.3993 1.2510 0.4747 0.093 Uiso 1 1 calc R . . H37B H 0.5155 1.1980 0.4922 0.093 Uiso 1 1 calc R . . H37C H 0.3910 1.1323 0.4607 0.093 Uiso 1 1 calc R . . C38 C 0.5288(8) 1.0589(6) 0.2558(4) 0.040(2) Uani 1 1 d . . . C39 C 0.5920(8) 0.9908(7) 0.2182(5) 0.048(2) Uani 1 1 d . . . H39A H 0.6400 0.9511 0.2411 0.057 Uiso 1 1 calc R . . C40 C 0.5858(9) 0.9804(7) 0.1486(5) 0.051(2) Uani 1 1 d . . . H40A H 0.6295 0.9325 0.1247 0.061 Uiso 1 1 calc R . . C41 C 0.4655(9) 1.1026(7) 0.1493(5) 0.052(2) Uani 1 1 d . . . H41A H 0.4226 1.1444 0.1258 0.062 Uiso 1 1 calc R . . C42 C 0.4658(9) 1.1168(7) 0.2189(5) 0.050(2) Uani 1 1 d . . . H42A H 0.4227 1.1665 0.2418 0.061 Uiso 1 1 calc R . . C43 C -0.7734(13) 1.2790(12) -0.0460(8) 0.085(4) Uani 1 1 d . . . C45 C 0.4593(12) 0.4921(11) 0.3924(7) 0.079(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 0.1022(10) 0.0559(7) 0.0557(7) 0.0125(6) 0.0337(7) 0.0166(7) Ag2 0.0653(6) 0.0871(7) 0.0693(6) 0.0435(5) 0.0079(4) 0.0260(5) Ag3 0.1390(11) 0.1057(9) 0.0696(7) -0.0052(6) 0.0148(7) -0.0835(8) Ag4 0.0738(8) 0.0542(6) 0.0420(6) 0.0205(5) 0.0201(5) -0.0071(5) Si1 0.0415(14) 0.0515(15) 0.0478(14) 0.0224(12) 0.0165(11) 0.0083(11) Si2 0.0595(18) 0.0395(14) 0.0647(18) 0.0192(13) -0.0207(14) -0.0039(12) Si3 0.0474(14) 0.0376(13) 0.0392(13) 0.0148(11) 0.0136(11) -0.0016(10) S1 0.0701(17) 0.0477(14) 0.0513(14) 0.0212(12) 0.0197(13) 0.0120(12) S2 0.076(2) 0.0642(18) 0.0582(16) 0.0163(14) 0.0033(15) 0.0315(15) S3 0.0499(14) 0.0491(14) 0.0476(13) 0.0165(11) 0.0025(11) -0.0014(11) F1 0.185(10) 0.097(6) 0.164(9) 0.075(6) 0.107(8) 0.020(6) F2 0.204(11) 0.136(8) 0.061(5) 0.054(5) 0.034(6) 0.025(7) F3 0.141(8) 0.197(10) 0.171(9) 0.144(9) 0.083(7) 0.097(8) F4' 0.167(16) 0.164(17) 0.080(11) 0.020(11) 0.037(12) 0.051(14) F5' 0.133(13) 0.161(15) 0.115(12) 0.063(11) 0.056(11) 0.053(12) C44 0.109(15) 0.098(14) 0.121(15) 0.037(11) 0.019(11) 0.013(11) F4 0.141(15) 0.135(15) 0.145(16) 0.057(12) 0.080(13) 0.042(12) F5 0.186(16) 0.136(14) 0.105(12) 0.034(11) 0.001(12) -0.006(13) C44' 0.088(13) 0.092(13) 0.081(12) 0.025(10) 0.012(10) 0.027(10) F6 0.274(13) 0.185(10) 0.125(8) 0.102(8) 0.047(8) 0.108(9) F7 0.141(8) 0.200(11) 0.059(5) 0.049(6) -0.011(5) -0.048(7) F8 0.052(5) 0.235(12) 0.092(6) 0.012(7) -0.018(4) -0.005(6) F9 0.151(9) 0.102(7) 0.093(6) -0.035(5) 0.010(6) -0.006(6) O1 0.101(6) 0.069(5) 0.057(5) 0.006(4) 0.024(4) 0.013(5) O2 0.131(8) 0.083(6) 0.070(5) 0.028(5) 0.020(5) -0.037(6) O3 0.131(8) 0.110(7) 0.078(6) 0.045(5) 0.064(6) 0.083(6) O4 0.066(5) 0.097(7) 0.092(6) 0.040(5) -0.005(5) -0.001(5) O5 0.052(6) 0.111(8) 0.245(15) 0.090(9) -0.017(7) 0.000(5) O6 0.179(11) 0.111(8) 0.085(7) 0.043(6) 0.047(7) 0.093(8) O7 0.108(7) 0.054(5) 0.092(6) 0.004(4) -0.016(5) 0.021(5) O8 0.061(5) 0.093(6) 0.080(6) 0.017(5) 0.012(4) 0.010(4) O9 0.137(9) 0.106(7) 0.083(6) 0.050(6) 0.015(6) -0.036(6) O10A 0.111(14) 0.098(13) 0.162(16) 0.031(12) 0.010(12) -0.012(11) C46A 0.10(2) 0.070(18) 0.10(2) 0.029(16) 0.004(17) -0.033(16) O10B 0.062(9) 0.109(12) 0.078(10) 0.042(9) 0.028(8) 0.023(9) C46B 0.27(5) 0.28(5) 0.27(5) 0.09(2) 0.08(2) 0.041(19) C47 0.217(18) 0.215(19) 0.229(19) 0.044(14) 0.081(15) 0.042(15) N1 0.100(7) 0.046(5) 0.055(5) 0.008(4) 0.038(5) 0.001(5) N2 0.050(5) 0.076(6) 0.073(6) 0.043(5) 0.014(4) 0.022(4) N3 0.051(5) 0.069(6) 0.057(5) 0.035(5) 0.010(4) 0.006(4) N4 0.064(6) 0.053(5) 0.054(5) 0.015(4) 0.003(4) -0.019(4) N5 0.105(9) 0.064(7) 0.060(6) -0.001(5) 0.023(6) -0.043(6) N6 0.065(5) 0.046(4) 0.046(4) 0.021(4) 0.019(4) 0.000(4) C1 0.122(12) 0.076(9) 0.072(8) -0.007(7) 0.050(8) -0.038(8) C2 0.101(10) 0.070(8) 0.069(8) 0.008(6) 0.046(7) -0.027(7) C3 0.048(5) 0.051(6) 0.052(6) 0.020(5) 0.016(4) -0.002(4) C4 0.057(6) 0.047(5) 0.056(6) 0.021(5) 0.021(5) 0.004(4) C5 0.077(7) 0.055(6) 0.056(6) 0.024(5) 0.034(6) 0.010(5) C6 0.042(5) 0.070(7) 0.059(6) 0.024(5) 0.006(5) 0.009(5) C7 0.086(9) 0.111(11) 0.057(7) 0.013(7) 0.007(7) -0.019(8) C8 0.064(7) 0.065(7) 0.064(7) 0.033(6) 0.029(5) 0.011(5) C9 0.101(10) 0.076(8) 0.095(10) 0.051(8) 0.036(8) 0.029(7) C10 0.049(5) 0.051(5) 0.043(5) 0.019(4) 0.011(4) 0.001(4) C11 0.048(6) 0.060(6) 0.078(7) 0.038(6) 0.013(5) 0.009(5) C12 0.065(7) 0.066(7) 0.091(9) 0.042(7) 0.025(6) 0.011(6) C13 0.052(6) 0.080(8) 0.082(8) 0.039(7) 0.014(6) 0.006(6) C14 0.045(6) 0.066(7) 0.075(7) 0.037(6) 0.014(5) 0.007(5) C15 0.037(5) 0.080(8) 0.077(7) 0.043(6) 0.002(5) 0.003(5) C16 0.048(6) 0.059(6) 0.076(7) 0.038(6) -0.002(5) -0.006(5) C17 0.044(5) 0.042(5) 0.048(5) 0.018(4) -0.001(4) 0.002(4) C18 0.039(5) 0.078(7) 0.064(7) 0.039(6) -0.005(5) -0.007(5) C19 0.066(7) 0.064(7) 0.066(7) 0.037(6) 0.001(6) -0.004(5) C20 0.071(14) 0.037(12) 0.060(13) 0.022(10) -0.007(10) -0.023(9) C21 0.065(13) 0.067(14) 0.074(14) 0.025(12) 0.029(12) -0.022(11) C22 0.17(3) 0.15(3) 0.16(3) 0.059(17) 0.028(16) 0.023(15) C23 0.11(2) 0.13(2) 0.14(2) 0.023(16) 0.041(17) 0.027(16) C20' 0.101(14) 0.077(13) 0.108(16) 0.048(12) -0.011(11) -0.013(11) C21' 0.106(14) 0.121(14) 0.115(14) 0.053(12) 0.010(11) -0.012(11) C22' 0.062(10) 0.046(8) 0.060(10) 0.010(8) -0.012(8) 0.012(8) C23' 0.068(10) 0.071(10) 0.060(10) -0.004(8) 0.000(8) 0.021(8) C24 0.044(5) 0.043(5) 0.043(5) 0.021(4) 0.003(4) 0.001(4) C25 0.050(6) 0.046(5) 0.049(5) 0.011(4) 0.010(4) 0.001(4) C26 0.057(7) 0.063(7) 0.061(7) 0.022(6) 0.005(5) -0.008(5) C27 0.093(9) 0.034(5) 0.054(6) 0.010(5) 0.019(6) 0.008(5) C28 0.063(6) 0.036(5) 0.056(6) 0.012(4) 0.014(5) 0.015(4) C29 0.062(8) 0.102(11) 0.068(8) 0.011(8) 0.017(6) -0.038(7) C30 0.059(7) 0.073(8) 0.062(7) 0.008(6) 0.018(5) -0.016(6) C31 0.057(6) 0.046(5) 0.034(5) 0.014(4) 0.009(4) -0.006(4) C32 0.071(7) 0.063(7) 0.069(7) 0.025(6) 0.011(6) -0.018(6) C33 0.103(10) 0.051(7) 0.072(8) 0.014(6) 0.017(7) -0.027(7) C34 0.053(6) 0.051(6) 0.047(5) 0.014(5) 0.008(5) -0.003(4) C35 0.071(8) 0.087(9) 0.057(7) 0.032(6) 0.003(6) 0.010(6) C36 0.073(7) 0.049(6) 0.052(6) 0.018(5) 0.024(5) 0.010(5) C37 0.086(9) 0.078(8) 0.059(7) 0.012(6) 0.015(6) 0.010(7) C38 0.048(5) 0.035(5) 0.039(5) 0.016(4) 0.012(4) -0.001(4) C39 0.055(6) 0.049(5) 0.046(5) 0.023(4) 0.017(5) 0.010(4) C40 0.068(7) 0.041(5) 0.050(6) 0.017(4) 0.027(5) 0.008(5) C41 0.065(6) 0.051(6) 0.052(6) 0.029(5) 0.019(5) 0.020(5) C42 0.065(6) 0.048(5) 0.044(5) 0.018(4) 0.021(5) 0.012(5) C43 0.089(10) 0.112(11) 0.096(11) 0.071(10) 0.051(8) 0.036(9) C45 0.069(9) 0.083(9) 0.064(8) 0.011(7) -0.007(6) -0.004(7) _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 2.134(9) . ? Ag1 N1 2.134(9) 2_375 ? Ag2 N2 2.132(8) . ? Ag2 N3 2.140(8) . ? Ag3 N5 2.174(9) . ? Ag3 N4 2.175(8) . ? Ag4 N6 2.163(8) 2_675 ? Ag4 N6 2.163(8) . ? Si1 C6 1.861(10) . ? Si1 C3 1.873(10) . ? Si1 C10 1.884(10) . ? Si1 C8 1.886(9) . ? Si2 C20 1.830(4) . ? Si2 C22 1.830(4) . ? Si2 C20' 1.834(5) . ? Si2 C22' 1.836(5) . ? Si2 C24 1.874(9) . ? Si2 C17 1.883(9) . ? Si3 C36 1.862(10) . ? Si3 C34 1.874(9) . ? Si3 C31 1.886(9) . ? Si3 C38 1.894(9) . ? S1 O3 1.412(8) . ? S1 O2 1.420(9) . ? S1 O1 1.435(8) . ? S1 C43 1.794(12) . ? S2 O5 1.399(10) . ? S2 O6 1.414(9) . ? S2 O4 1.423(9) . ? S2 C44 1.9999(7) . ? S2 C44' 2.0000(7) . ? S3 O9 1.401(8) . ? S3 O7 1.408(8) . ? S3 O8 1.427(8) . ? S3 C45 1.824(12) . ? F1 C43 1.307(16) . ? F2 C43 1.315(17) . ? F3 C43 1.333(15) . ? F4' C44 0.96(2) . ? C44 F6 1.3498(15) . ? F4 C44' 0.94(2) . ? C44' F6 1.3500(15) . ? F7 C45 1.362(16) . ? F8 C45 1.264(15) . ? F9 C45 1.270(15) . ? O10A C46A 1.424(5) . ? O10A H10A 0.9801 . ? C46A C47 1.518(4) . ? C46A H46A 0.9900 . ? C46A H46B 0.9900 . ? O10B C46B 1.422(5) . ? O10B H10B 0.9800 . ? C46B C47 1.520(4) . ? C46B H46C 0.9900 . ? C46B H46D 0.9900 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C47 H47D 0.9800 . ? C47 H47E 0.9800 . ? C47 H47F 0.9800 . ? N1 C5 1.337(13) . ? N1 C1 1.343(14) . ? N2 C12 1.336(14) . ? N2 C13 1.336(13) . ? N3 C15 1.318(13) . ? N3 C19 1.335(13) . ? N4 C26 1.315(14) . ? N4 C27 1.320(14) . ? N5 C29 1.312(17) . ? N5 C33 1.314(17) . ? N6 C41 1.330(12) . ? N6 C40 1.330(12) . ? C1 C2 1.376(16) . ? C1 H1A 0.9500 . ? C2 C3 1.393(14) . ? C2 H2A 0.9500 . ? C3 C4 1.388(13) . ? C4 C5 1.374(14) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C6 C7 1.451(2) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.451(2) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C14 1.382(13) . ? C10 C11 1.393(13) . ? C11 C12 1.371(14) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.387(14) . ? C13 H13A 0.9500 . ? C14 H14A 0.9500 . ? C15 C16 1.380(13) . ? C15 H15A 0.9500 . ? C16 C17 1.388(13) . ? C16 H16A 0.9500 . ? C17 C18 1.390(13) . ? C18 C19 1.370(13) . ? C18 H18A 0.9500 . ? C19 H19A 0.9500 . ? C20 C21 1.4500(15) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? C22 C23 1.450(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C20' C21' 1.450(2) . ? C20' H20C 0.9900 . ? C20' H20D 0.9900 . ? C21' H21D 0.9800 . ? C21' H21E 0.9800 . ? C21' H21F 0.9800 . ? C22' C23' 1.451(2) . ? C22' H22C 0.9900 . ? C22' H22D 0.9900 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24 C28 1.386(13) . ? C24 C25 1.392(13) . ? C25 C26 1.384(13) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.391(14) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C30 1.405(16) . ? C29 H29A 0.9500 . ? C30 C31 1.374(14) . ? C30 H30A 0.9500 . ? C31 C32 1.384(15) . ? C32 C33 1.374(14) . ? C32 H32A 0.9500 . ? C33 H33A 0.9500 . ? C34 C35 1.452(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.452(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C42 1.386(12) . ? C38 C39 1.393(13) . ? C39 C40 1.370(13) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C41 C42 1.378(13) . ? C41 H41A 0.9500 . ? C42 H42A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 179.999(2) . 2_375 ? N2 Ag2 N3 170.8(4) . . ? N5 Ag3 N4 150.4(4) . . ? N6 Ag4 N6 179.999(1) 2_675 . ? C6 Si1 C3 111.8(4) . . ? C6 Si1 C10 109.8(4) . . ? C3 Si1 C10 101.7(4) . . ? C6 Si1 C8 111.6(5) . . ? C3 Si1 C8 109.3(5) . . ? C10 Si1 C8 112.4(4) . . ? C20 Si2 C22 83.6(16) . . ? C20 Si2 C20' 15.4(13) . . ? C22 Si2 C20' 98.5(17) . . ? C20 Si2 C22' 105.6(11) . . ? C22 Si2 C22' 22.1(14) . . ? C20' Si2 C22' 120.6(13) . . ? C20 Si2 C24 113.4(10) . . ? C22 Si2 C24 120(2) . . ? C20' Si2 C24 102.3(11) . . ? C22' Si2 C24 110.5(6) . . ? C20 Si2 C17 113.1(11) . . ? C22 Si2 C17 116.6(18) . . ? C20' Si2 C17 109.1(8) . . ? C22' Si2 C17 105.4(7) . . ? C24 Si2 C17 108.5(4) . . ? C36 Si3 C34 113.0(5) . . ? C36 Si3 C31 110.5(5) . . ? C34 Si3 C31 108.6(4) . . ? C36 Si3 C38 110.5(4) . . ? C34 Si3 C38 110.8(4) . . ? C31 Si3 C38 103.0(4) . . ? O3 S1 O2 117.6(6) . . ? O3 S1 O1 115.0(6) . . ? O2 S1 O1 111.6(5) . . ? O3 S1 C43 103.2(6) . . ? O2 S1 C43 102.6(6) . . ? O1 S1 C43 104.7(7) . . ? O5 S2 O6 117.8(7) . . ? O5 S2 O4 111.5(7) . . ? O6 S2 O4 115.4(6) . . ? O5 S2 C44 93.4(8) . . ? O6 S2 C44 103.8(6) . . ? O4 S2 C44 112.3(6) . . ? O5 S2 C44' 114.9(7) . . ? O6 S2 C44' 102.6(6) . . ? O4 S2 C44' 91.3(7) . . ? C44 S2 C44' 25.1(6) . . ? O9 S3 O7 118.5(7) . . ? O9 S3 O8 112.2(6) . . ? O7 S3 O8 113.9(6) . . ? O9 S3 C45 102.5(6) . . ? O7 S3 C45 103.1(6) . . ? O8 S3 C45 104.2(6) . . ? F4' C44 F6 136.6(17) . . ? F4' C44 S2 117.5(16) . . ? F6 C44 S2 99.7(5) . . ? F4 C44' F6 131.5(18) . . ? F4 C44' S2 123.8(17) . . ? F6 C44' S2 99.7(5) . . ? C44 F6 C44' 37.6(10) . . ? C46A O10A H10A 113.9 . . ? O10A C46A C47 92.4(19) . . ? O10A C46A H46A 113.2 . . ? C47 C46A H46A 113.2 . . ? O10A C46A H46B 113.2 . . ? C47 C46A H46B 113.2 . . ? H46A C46A H46B 110.6 . . ? C46B O10B H10B 110.6 . . ? O10B C46B C47 140(3) . . ? O10B C46B H46C 102.2 . . ? C47 C46B H46C 102.2 . . ? O10B C46B H46D 102.2 . . ? C47 C46B H46D 102.2 . . ? H46C C46B H46D 104.8 . . ? C46A C47 C46B 23(4) . . ? C46A C47 H47A 109.5 . . ? C46B C47 H47A 113.9 . . ? C46A C47 H47B 109.5 . . ? C46B C47 H47B 124.3 . . ? H47A C47 H47B 109.5 . . ? C46A C47 H47C 109.5 . . ? C46B C47 H47C 87.4 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C46A C47 H47D 98.4 . . ? C46B C47 H47D 109.5 . . ? H47A C47 H47D 19.0 . . ? H47B C47 H47D 100.3 . . ? H47C C47 H47D 128.4 . . ? C46A C47 H47E 96.0 . . ? C46B C47 H47E 109.5 . . ? H47A C47 H47E 121.7 . . ? H47B C47 H47E 14.9 . . ? H47C C47 H47E 109.6 . . ? H47D C47 H47E 109.5 . . ? C46A C47 H47F 132.2 . . ? C46B C47 H47F 109.5 . . ? H47A C47 H47F 90.9 . . ? H47B C47 H47F 103.0 . . ? H47C C47 H47F 24.2 . . ? H47D C47 H47F 109.5 . . ? H47E C47 H47F 109.5 . . ? C5 N1 C1 116.7(9) . . ? C5 N1 Ag1 123.1(7) . . ? C1 N1 Ag1 119.9(8) . . ? C12 N2 C13 117.0(9) . . ? C12 N2 Ag2 120.8(7) . . ? C13 N2 Ag2 121.9(7) . . ? C15 N3 C19 117.2(8) . . ? C15 N3 Ag2 121.8(7) . . ? C19 N3 Ag2 121.1(7) . . ? C26 N4 C27 117.4(9) . . ? C26 N4 Ag3 121.8(8) . . ? C27 N4 Ag3 120.8(8) . . ? C29 N5 C33 116.8(10) . . ? C29 N5 Ag3 120.9(9) . . ? C33 N5 Ag3 121.7(10) . . ? C41 N6 C40 116.3(8) . . ? C41 N6 Ag4 122.6(6) . . ? C40 N6 Ag4 120.9(7) . . ? N1 C1 C2 123.1(11) . . ? N1 C1 H1A 118.4 . . ? C2 C1 H1A 118.4 . . ? C1 C2 C3 120.3(10) . . ? C1 C2 H2A 119.8 . . ? C3 C2 H2A 119.8 . . ? C4 C3 C2 115.7(9) . . ? C4 C3 Si1 123.0(7) . . ? C2 C3 Si1 121.0(7) . . ? C5 C4 C3 120.8(10) . . ? C5 C4 H4A 119.6 . . ? C3 C4 H4A 119.6 . . ? N1 C5 C4 123.1(9) . . ? N1 C5 H5A 118.5 . . ? C4 C5 H5A 118.5 . . ? C7 C6 Si1 115.5(8) . . ? C7 C6 H6A 108.4 . . ? Si1 C6 H6A 108.4 . . ? C7 C6 H6B 108.4 . . ? Si1 C6 H6B 108.4 . . ? H6A C6 H6B 107.5 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 Si1 114.5(8) . . ? C9 C8 H8A 108.6 . . ? Si1 C8 H8A 108.6 . . ? C9 C8 H8B 108.6 . . ? Si1 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C14 C10 C11 115.7(9) . . ? C14 C10 Si1 123.4(7) . . ? C11 C10 Si1 120.5(7) . . ? C12 C11 C10 120.3(10) . . ? C12 C11 H11A 119.9 . . ? C10 C11 H11A 119.9 . . ? N2 C12 C11 123.6(10) . . ? N2 C12 H12A 118.2 . . ? C11 C12 H12A 118.2 . . ? N2 C13 C14 122.3(10) . . ? N2 C13 H13A 118.9 . . ? C14 C13 H13A 118.9 . . ? C10 C14 C13 121.0(10) . . ? C10 C14 H14A 119.5 . . ? C13 C14 H14A 119.5 . . ? N3 C15 C16 123.1(9) . . ? N3 C15 H15A 118.5 . . ? C16 C15 H15A 118.5 . . ? C15 C16 C17 120.6(9) . . ? C15 C16 H16A 119.7 . . ? C17 C16 H16A 119.7 . . ? C16 C17 C18 115.5(8) . . ? C16 C17 Si2 122.2(7) . . ? C18 C17 Si2 122.3(7) . . ? C19 C18 C17 120.4(9) . . ? C19 C18 H18A 119.8 . . ? C17 C18 H18A 119.8 . . ? N3 C19 C18 123.3(10) . . ? N3 C19 H19A 118.4 . . ? C18 C19 H19A 118.4 . . ? C21 C20 Si2 105.6(14) . . ? C21 C20 H20A 110.6 . . ? Si2 C20 H20A 110.6 . . ? C21 C20 H20B 110.6 . . ? Si2 C20 H20B 110.6 . . ? H20A C20 H20B 108.8 . . ? C20 C21 H21A 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C20 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 Si2 97(3) . . ? C23 C22 H22A 112.3 . . ? Si2 C22 H22A 112.3 . . ? C23 C22 H22B 112.3 . . ? Si2 C22 H22B 112.3 . . ? H22A C22 H22B 109.9 . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C21' C20' Si2 124.4(17) . . ? C21' C20' H20C 106.2 . . ? Si2 C20' H20C 106.2 . . ? C21' C20' H20D 106.2 . . ? Si2 C20' H20D 106.2 . . ? H20C C20' H20D 106.4 . . ? C20' C21' H21D 109.5 . . ? C20' C21' H21E 109.5 . . ? H21D C21' H21E 109.5 . . ? C20' C21' H21F 109.5 . . ? H21D C21' H21F 109.5 . . ? H21E C21' H21F 109.5 . . ? C23' C22' Si2 120.4(11) . . ? C23' C22' H22C 107.2 . . ? Si2 C22' H22C 107.2 . . ? C23' C22' H22D 107.2 . . ? Si2 C22' H22D 107.2 . . ? H22C C22' H22D 106.8 . . ? C22' C23' H23D 109.5 . . ? C22' C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C22' C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C28 C24 C25 116.0(9) . . ? C28 C24 Si2 123.0(7) . . ? C25 C24 Si2 120.8(7) . . ? C26 C25 C24 120.4(10) . . ? C26 C25 H25A 119.8 . . ? C24 C25 H25A 119.8 . . ? N4 C26 C25 123.1(10) . . ? N4 C26 H26A 118.5 . . ? C25 C26 H26A 118.5 . . ? N4 C27 C28 123.8(10) . . ? N4 C27 H27A 118.1 . . ? C28 C27 H27A 118.1 . . ? C24 C28 C27 119.3(9) . . ? C24 C28 H28A 120.4 . . ? C27 C28 H28A 120.4 . . ? N5 C29 C30 123.7(12) . . ? N5 C29 H29A 118.1 . . ? C30 C29 H29A 118.1 . . ? C31 C30 C29 119.8(12) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? C30 C31 C32 114.9(9) . . ? C30 C31 Si3 124.3(8) . . ? C32 C31 Si3 120.6(8) . . ? C33 C32 C31 121.7(12) . . ? C33 C32 H32A 119.2 . . ? C31 C32 H32A 119.2 . . ? N5 C33 C32 123.0(13) . . ? N5 C33 H33A 118.5 . . ? C32 C33 H33A 118.5 . . ? C35 C34 Si3 117.6(7) . . ? C35 C34 H34A 107.9 . . ? Si3 C34 H34A 107.9 . . ? C35 C34 H34B 107.9 . . ? Si3 C34 H34B 107.9 . . ? H34A C34 H34B 107.2 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 Si3 117.6(8) . . ? C37 C36 H36A 107.9 . . ? Si3 C36 H36A 107.9 . . ? C37 C36 H36B 107.9 . . ? Si3 C36 H36B 107.9 . . ? H36A C36 H36B 107.2 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C42 C38 C39 115.2(8) . . ? C42 C38 Si3 123.0(7) . . ? C39 C38 Si3 121.7(6) . . ? C40 C39 C38 120.9(9) . . ? C40 C39 H39A 119.6 . . ? C38 C39 H39A 119.6 . . ? N6 C40 C39 123.4(9) . . ? N6 C40 H40A 118.3 . . ? C39 C40 H40A 118.3 . . ? N6 C41 C42 123.8(9) . . ? N6 C41 H41A 118.1 . . ? C42 C41 H41A 118.1 . . ? C41 C42 C38 120.2(9) . . ? C41 C42 H42A 119.9 . . ? C38 C42 H42A 119.9 . . ? F1 C43 F2 107.3(11) . . ? F1 C43 F3 103.6(13) . . ? F2 C43 F3 110.6(13) . . ? F1 C43 S1 112.8(11) . . ? F2 C43 S1 110.5(10) . . ? F3 C43 S1 111.7(9) . . ? F8 C45 F9 110.9(12) . . ? F8 C45 F7 107.1(12) . . ? F9 C45 F7 104.2(13) . . ? F8 C45 S3 112.5(11) . . ? F9 C45 S3 112.3(10) . . ? F7 C45 S3 109.3(9) . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 4.852 _refine_diff_density_min -5.108 _refine_diff_density_rms 0.141 _database_code_depnum_ccdc_archive 'CCDC 939631' ####################################################################### # # 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_939632 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C48 H62 Ag3 F9 N6 O10 S3 Si3' _chemical_formula_weight 1558.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.8800(2) _cell_length_b 13.9822(2) _cell_length_c 20.7627(3) _cell_angle_alpha 105.7230(10) _cell_angle_beta 104.7420(10) _cell_angle_gamma 92.2330(10) _cell_volume 3188.88(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 9973 _cell_measurement_theta_min 2.92 _cell_measurement_theta_max 28.03 _exptl_crystal_description flat _exptl_crystal_colour colorless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.32 _exptl_crystal_size_min 0.24 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.623 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1568 _exptl_absorpt_coefficient_mu 1.148 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6695 _exptl_absorpt_correction_T_max 0.7702 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 173(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Breeze CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 49257 _diffrn_reflns_av_R_equivalents 0.0357 _diffrn_reflns_av_unetI/netI 0.0325 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 26.00 _reflns_number_total 12503 _reflns_number_gt 9779 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2' _computing_cell_refinement 'Bruker APEX2' _computing_data_reduction 'Bruker APEX2' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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. The carbon atoms of the ethyl groups (C(20), C(21), C(22), C(23)), triflate anions, and, solvate propanol molecules were restrained using DFIX, ISOR, EADP, and PART, owing to their high state of disorder. Also, the distance restraints for the six ethyl groups attached to silicon atoms were introduced. Therefore, the number of restraints is 98. In that the large positive (6.50) difference Fourier peak are located at short distance from Ag(3) (0.96) atom, the peak can be attributed to ghost of the heavy silver atom. ; _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^)+(0.0754P)^2^+15.5708P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12503 _refine_ls_number_parameters 808 _refine_ls_number_restraints 98 _refine_ls_R_factor_all 0.0777 _refine_ls_R_factor_gt 0.0604 _refine_ls_wR_factor_ref 0.1655 _refine_ls_wR_factor_gt 0.1509 _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_restrained_S_all 1.026 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 1.0000 0.0000 0.0000 0.04232(17) Uani 1 2 d S . . Ag2 Ag 0.69504(5) -0.39931(4) 0.25146(3) 0.05209(16) Uani 1 1 d . . . Ag3 Ag -0.10870(4) -0.49996(4) -0.21265(3) 0.05033(15) Uani 1 1 d . . . Ag4 Ag -0.5000 0.0000 0.0000 0.0563(2) Uani 1 2 d S . . Si1 Si 1.02549(13) 0.05419(10) 0.34198(7) 0.0285(3) Uani 1 1 d . . . Si2 Si 0.27006(17) -0.72889(12) -0.01221(10) 0.0549(5) Uani 1 1 d D . . Si3 Si -0.51915(13) -0.21819(11) -0.33638(8) 0.0307(3) Uani 1 1 d . . . S1 S 0.88035(12) -0.56378(10) 0.29810(7) 0.0343(3) Uani 1 1 d . . . S2 S -0.33706(15) -0.76108(13) -0.28931(9) 0.0504(4) Uani 1 1 d . A . S3 S -0.23228(15) 0.20875(11) 0.01439(8) 0.0417(3) Uani 1 1 d . . . F1 F 0.9430(5) -0.4186(4) 0.4138(3) 0.0918(16) Uani 1 1 d . . . F2 F 1.0738(4) -0.5128(5) 0.3976(3) 0.0992(18) Uani 1 1 d . . . F3 F 0.9275(5) -0.5632(4) 0.4277(2) 0.0914(17) Uani 1 1 d . . . F4A F -0.3445(11) -0.6577(7) -0.3802(7) 0.061(3) Uani 0.55 1 d PDU A 1 F5A F -0.1838(10) -0.7050(11) -0.3483(7) 0.091(4) Uani 0.55 1 d PU A 1 F6A F -0.3141(15) -0.8224(12) -0.4211(7) 0.121(6) Uani 0.55 1 d PDU A 1 F4B F -0.3871(15) -0.6887(13) -0.3949(11) 0.092(7) Uani 0.45 1 d PDU A 2 F5B F -0.1975(15) -0.7522(19) -0.3751(14) 0.152(10) Uani 0.45 1 d PDU A 2 F6B F -0.3696(16) -0.8239(13) -0.4171(9) 0.131(7) Uani 0.45 1 d PDU A 2 F7 F -0.3584(5) 0.3352(5) -0.0338(3) 0.107(2) Uani 1 1 d . . . F8 F -0.1857(6) 0.3524(4) -0.0368(3) 0.103(2) Uani 1 1 d . . . F9 F -0.2962(6) 0.2277(5) -0.1103(3) 0.109(2) Uani 1 1 d . . . O1 O 0.7604(4) -0.5566(4) 0.2979(2) 0.0515(11) Uani 1 1 d . . . O2 O 0.9114(5) -0.6628(3) 0.2806(3) 0.0624(13) Uani 1 1 d . . . O3 O 0.9240(5) -0.4972(4) 0.2658(3) 0.0599(13) Uani 1 1 d . . . O4 O -0.2890(4) -0.6665(4) -0.2395(3) 0.0635(13) Uani 1 1 d . . . O5 O -0.2763(6) -0.8440(5) -0.2783(3) 0.088(2) Uani 1 1 d . . . O6 O -0.4609(5) -0.7768(5) -0.3068(4) 0.088(2) Uani 1 1 d . . . O7 O -0.1992(5) 0.2788(3) 0.0815(2) 0.0572(12) Uani 1 1 d . . . O8 O -0.3415(6) 0.1494(4) 0.0009(3) 0.0749(16) Uani 1 1 d . . . O9 O -0.1411(6) 0.1583(5) -0.0072(3) 0.0822(19) Uani 1 1 d . . . O10 O 0.5854(5) -0.3735(5) 0.3394(3) 0.0808(17) Uani 1 1 d D . . H10 H 0.5482 -0.3235 0.3454 0.097 Uiso 1 1 calc R B 1 C46A C 0.6175(12) -0.4006(8) 0.4006(4) 0.069(4) Uani 0.60 1 d PD C 1 H46A H 0.6595 -0.4607 0.3932 0.083 Uiso 0.60 1 calc PR C 1 H46B H 0.5462 -0.4176 0.4136 0.083 Uiso 0.60 1 calc PR C 1 C47A C 0.6912(13) -0.3209(9) 0.4560(6) 0.082(5) Uani 0.60 1 d PDU C 1 H47A H 0.6477 -0.2620 0.4647 0.099 Uiso 0.60 1 calc PR C 1 H47B H 0.7603 -0.3017 0.4419 0.099 Uiso 0.60 1 calc PR C 1 C46B C 0.655(2) -0.3325(14) 0.4076(6) 0.087(7) Uani 0.40 1 d PDU C 2 H46C H 0.6237 -0.2708 0.4292 0.105 Uiso 0.40 1 calc PR C 2 H46D H 0.7353 -0.3135 0.4067 0.105 Uiso 0.40 1 calc PR C 2 C47B C 0.659(2) -0.3988(12) 0.4497(7) 0.109(11) Uani 0.40 1 d PD C 2 H47C H 0.5788 -0.4190 0.4507 0.131 Uiso 0.40 1 calc PR C 2 H47D H 0.6928 -0.4599 0.4297 0.131 Uiso 0.40 1 calc PR C 2 C48 C 0.7296(12) -0.3491(9) 0.5187(6) 0.120(4) Uani 1 1 d D . . H48A H 0.7794 -0.2929 0.5555 0.144 Uiso 0.60 1 calc PR C 1 H48B H 0.7744 -0.4065 0.5105 0.144 Uiso 0.60 1 calc PR C 1 H48C H 0.6613 -0.3674 0.5331 0.144 Uiso 0.60 1 calc PR C 1 H48D H 0.7336 -0.3946 0.5476 0.144 Uiso 0.40 1 calc PR C 2 H48E H 0.6949 -0.2896 0.5385 0.144 Uiso 0.40 1 calc PR C 2 H48F H 0.8088 -0.3293 0.5173 0.144 Uiso 0.40 1 calc PR C 2 N1 N 1.0218(4) 0.0301(3) 0.1105(2) 0.0375(11) Uani 1 1 d . . . N2 N 0.8034(5) -0.2545(4) 0.2944(3) 0.0485(13) Uani 1 1 d . . . N3 N 0.5610(4) -0.5011(4) 0.1647(3) 0.0400(11) Uani 1 1 d . . . N4 N 0.0080(4) -0.5703(4) -0.1470(3) 0.0410(11) Uani 1 1 d . . . N5 N -0.2348(5) -0.4182(4) -0.2614(3) 0.0471(13) Uani 1 1 d . . . N6 N -0.5280(6) -0.0573(4) -0.1094(3) 0.0531(14) Uani 1 1 d . . . C1 C 0.9643(6) 0.0977(4) 0.1454(3) 0.0442(14) Uani 1 1 d . . . H1A H 0.9200 0.1391 0.1216 0.053 Uiso 1 1 calc R . . C2 C 0.9668(5) 0.1097(4) 0.2139(3) 0.0390(13) Uani 1 1 d . . . H2A H 0.9241 0.1583 0.2358 0.047 Uiso 1 1 calc R . . C3 C 1.0308(5) 0.0517(4) 0.2513(3) 0.0310(11) Uani 1 1 d . . . C4 C 1.0951(5) -0.0146(4) 0.2151(3) 0.0396(13) Uani 1 1 d . . . H4A H 1.1440 -0.0541 0.2384 0.048 Uiso 1 1 calc R . . C5 C 1.0883(5) -0.0234(4) 0.1471(3) 0.0397(13) Uani 1 1 d . . . H5A H 1.1327 -0.0696 0.1245 0.048 Uiso 1 1 calc R . . C6 C 0.9514(5) 0.1635(4) 0.3793(2) 0.0380(12) Uani 1 1 d D . . H6A H 0.9907 0.2245 0.3753 0.046 Uiso 1 1 calc R . . H6B H 0.8695 0.1541 0.3500 0.046 Uiso 1 1 calc R . . C7 C 0.9487(6) 0.1816(5) 0.4513(2) 0.0502(16) Uani 1 1 d D . . H7A H 0.9076 0.2401 0.4644 0.060 Uiso 1 1 calc R . . H7B H 1.0291 0.1940 0.4816 0.060 Uiso 1 1 calc R . . H7C H 0.9077 0.1230 0.4562 0.060 Uiso 1 1 calc R . . C8 C 1.1755(5) 0.0509(4) 0.3980(3) 0.0395(13) Uani 1 1 d D . . H8A H 1.2150 0.0020 0.3696 0.047 Uiso 1 1 calc R . . H8B H 1.2203 0.1174 0.4098 0.047 Uiso 1 1 calc R . . C9 C 1.1846(7) 0.0257(6) 0.4625(3) 0.0612(19) Uani 1 1 d D . . H9A H 1.2673 0.0267 0.4864 0.073 Uiso 1 1 calc R . . H9B H 1.1435 -0.0412 0.4521 0.073 Uiso 1 1 calc R . . H9C H 1.1489 0.0747 0.4924 0.073 Uiso 1 1 calc R . . C10 C 0.9349(5) -0.0677(4) 0.3273(3) 0.0322(11) Uani 1 1 d . . . C11 C 0.8196(6) -0.0753(5) 0.3298(3) 0.0459(14) Uani 1 1 d . . . H11A H 0.7833 -0.0166 0.3433 0.055 Uiso 1 1 calc R . . C12 C 0.7566(6) -0.1699(5) 0.3124(4) 0.0516(16) Uani 1 1 d . . . H12A H 0.6771 -0.1736 0.3135 0.062 Uiso 1 1 calc R . . C13 C 0.9152(6) -0.2485(4) 0.2941(4) 0.0477(15) Uani 1 1 d . . . H13A H 0.9504 -0.3085 0.2828 0.057 Uiso 1 1 calc R . . C14 C 0.9816(5) -0.1580(4) 0.3096(3) 0.0422(14) Uani 1 1 d . . . H14A H 1.0609 -0.1571 0.3081 0.051 Uiso 1 1 calc R . . C15 C 0.4536(6) -0.4764(4) 0.1446(3) 0.0423(14) Uani 1 1 d . D . H15A H 0.4370 -0.4121 0.1675 0.051 Uiso 1 1 calc R . . C16 C 0.3640(5) -0.5405(4) 0.0915(3) 0.0385(13) Uani 1 1 d . . . H16A H 0.2878 -0.5203 0.0797 0.046 Uiso 1 1 calc R D . C17 C 0.3865(5) -0.6343(4) 0.0557(3) 0.0338(11) Uani 1 1 d . D . C18 C 0.5003(5) -0.6580(4) 0.0779(3) 0.0397(13) Uani 1 1 d . . . H18A H 0.5200 -0.7214 0.0557 0.048 Uiso 1 1 calc R D . C19 C 0.5844(5) -0.5918(4) 0.1312(3) 0.0422(13) Uani 1 1 d . D . H19A H 0.6609 -0.6105 0.1448 0.051 Uiso 1 1 calc R . . C20A C 0.2023(16) -0.778(2) 0.0422(13) 0.081(10) Uani 0.40 1 d PDU D 1 H20A H 0.1687 -0.7215 0.0680 0.098 Uiso 0.40 1 calc PR D 1 H20B H 0.1347 -0.8258 0.0098 0.098 Uiso 0.40 1 calc PR D 1 C21A C 0.2568(19) -0.8280(15) 0.0931(11) 0.077(4) Uani 0.40 1 d PD D 1 H21A H 0.1982 -0.8763 0.0965 0.116 Uiso 0.40 1 calc PR D 1 H21B H 0.2890 -0.7783 0.1385 0.116 Uiso 0.40 1 calc PR D 1 H21C H 0.3201 -0.8631 0.0786 0.116 Uiso 0.40 1 calc PR D 1 C22A C 0.3272(12) -0.8298(12) -0.0643(5) 0.064(6) Uani 0.40 1 d PDU D 1 H22A H 0.4061 -0.8032 -0.0636 0.077 Uiso 0.40 1 calc PR D 1 H22B H 0.3389 -0.8811 -0.0391 0.077 Uiso 0.40 1 calc PR D 1 C20B C 0.1978(15) -0.8083(11) 0.0240(8) 0.097(9) Uani 0.60 1 d PD D 2 H20C H 0.1272 -0.8477 -0.0115 0.116 Uiso 0.60 1 calc PR D 2 H20D H 0.2511 -0.8552 0.0396 0.116 Uiso 0.60 1 calc PR D 2 C21B C 0.1652(17) -0.7445(13) 0.0825(10) 0.104(7) Uani 0.60 1 d PD D 2 H21D H 0.1276 -0.7860 0.1042 0.156 Uiso 0.60 1 calc PR D 2 H21E H 0.1104 -0.6999 0.0662 0.156 Uiso 0.60 1 calc PR D 2 H21F H 0.2354 -0.7045 0.1167 0.156 Uiso 0.60 1 calc PR D 2 C22B C 0.3337(9) -0.8003(9) -0.0775(5) 0.077(4) Uani 0.60 1 d PDU D 2 H22C H 0.3661 -0.7518 -0.0970 0.093 Uiso 0.60 1 calc PR D 2 H22D H 0.4013 -0.8277 -0.0526 0.093 Uiso 0.60 1 calc PR D 2 C23 C 0.2677(12) -0.8823(10) -0.1363(5) 0.174(8) Uani 1 1 d D . . H23A H 0.3258 -0.9037 -0.1617 0.209 Uiso 0.40 1 calc PR D 1 H23B H 0.2194 -0.8377 -0.1575 0.209 Uiso 0.40 1 calc PR D 1 H23C H 0.2176 -0.9411 -0.1384 0.209 Uiso 0.40 1 calc PR D 1 H23D H 0.3220 -0.9235 -0.1565 0.209 Uiso 0.60 1 calc PR D 2 H23E H 0.2187 -0.8556 -0.1714 0.209 Uiso 0.60 1 calc PR D 2 H23F H 0.2177 -0.9234 -0.1206 0.209 Uiso 0.60 1 calc PR D 2 C24 C 0.1642(5) -0.6620(4) -0.0638(3) 0.0386(13) Uani 1 1 d . D . C25 C 0.1996(5) -0.5771(5) -0.0791(3) 0.0457(15) Uani 1 1 d . . . H25A H 0.2793 -0.5490 -0.0616 0.055 Uiso 1 1 calc R D . C26 C 0.1203(6) -0.5333(5) -0.1193(3) 0.0470(15) Uani 1 1 d . D . H26A H 0.1467 -0.4741 -0.1278 0.056 Uiso 1 1 calc R . . C27 C -0.0276(5) -0.6523(5) -0.1339(4) 0.0482(15) Uani 1 1 d . D . H27A H -0.1072 -0.6803 -0.1540 0.058 Uiso 1 1 calc R . . C28 C 0.0469(5) -0.6986(5) -0.0921(4) 0.0495(16) Uani 1 1 d . . . H28A H 0.0172 -0.7560 -0.0828 0.059 Uiso 1 1 calc R D . C29 C -0.2036(5) -0.3337(5) -0.2740(4) 0.0472(15) Uani 1 1 d . . . H29A H -0.1227 -0.3137 -0.2660 0.057 Uiso 1 1 calc R . . C30 C -0.2844(5) -0.2746(5) -0.2982(3) 0.0426(14) Uani 1 1 d . . . H30A H -0.2581 -0.2149 -0.3061 0.051 Uiso 1 1 calc R . . C31 C -0.4035(5) -0.3008(4) -0.3111(3) 0.0317(11) Uani 1 1 d . . . C32 C -0.4346(5) -0.3896(5) -0.2982(3) 0.0431(14) Uani 1 1 d . . . H32A H -0.5149 -0.4118 -0.3061 0.052 Uiso 1 1 calc R . . C33 C -0.3490(6) -0.4454(5) -0.2741(4) 0.0477(15) Uani 1 1 d . . . H33A H -0.3725 -0.5059 -0.2661 0.057 Uiso 1 1 calc R . . C34 C -0.6584(5) -0.2950(5) -0.3921(3) 0.0449(14) Uani 1 1 d D . . H34A H -0.6792 -0.3437 -0.3689 0.054 Uiso 1 1 calc R . . H34B H -0.7213 -0.2507 -0.3957 0.054 Uiso 1 1 calc R . . C35 C -0.6555(9) -0.3493(7) -0.4619(3) 0.083(3) Uani 1 1 d D . . H35A H -0.7321 -0.3877 -0.4877 0.100 Uiso 1 1 calc R . . H35B H -0.5952 -0.3950 -0.4592 0.100 Uiso 1 1 calc R . . H35C H -0.6374 -0.3018 -0.4860 0.100 Uiso 1 1 calc R . . C36 C -0.4674(5) -0.1285(4) -0.3785(3) 0.0453(14) Uani 1 1 d D . . H36A H -0.3930 -0.0899 -0.3469 0.054 Uiso 1 1 calc R . . H36B H -0.4505 -0.1676 -0.4218 0.054 Uiso 1 1 calc R . . C37 C -0.5493(7) -0.0587(5) -0.3956(5) 0.069(2) Uani 1 1 d D . . H37A H -0.5153 -0.0149 -0.4172 0.082 Uiso 1 1 calc R . . H37B H -0.5652 -0.0182 -0.3530 0.082 Uiso 1 1 calc R . . H37C H -0.6226 -0.0959 -0.4281 0.082 Uiso 1 1 calc R . . C38 C -0.5353(5) -0.1472(4) -0.2496(3) 0.0363(12) Uani 1 1 d . . . C39 C -0.4611(7) -0.0605(6) -0.2089(4) 0.067(2) Uani 1 1 d . . . H39A H -0.4110 -0.0299 -0.2286 0.080 Uiso 1 1 calc R . . C40 C -0.4595(8) -0.0188(6) -0.1410(4) 0.075(3) Uani 1 1 d . . . H40A H -0.4076 0.0401 -0.1149 0.090 Uiso 1 1 calc R . . C41 C -0.6046(6) -0.1374(4) -0.1486(3) 0.0426(14) Uani 1 1 d . . . H41A H -0.6568 -0.1639 -0.1282 0.051 Uiso 1 1 calc R . . C42 C -0.6109(5) -0.1828(4) -0.2172(3) 0.0397(13) Uani 1 1 d . . . H42A H -0.6672 -0.2392 -0.2430 0.048 Uiso 1 1 calc R . . C43 C 0.9597(6) -0.5115(5) 0.3889(4) 0.0544(17) Uani 1 1 d . . . C44 C -0.3066(10) -0.7425(6) -0.3629(4) 0.106(4) Uani 1 1 d D . . C45 C -0.2708(8) 0.2837(6) -0.0453(4) 0.065(2) 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 0.0626(4) 0.0383(3) 0.0291(3) 0.0106(2) 0.0184(3) -0.0037(3) Ag2 0.0525(3) 0.0396(3) 0.0513(3) 0.0054(2) 0.0026(2) -0.0110(2) Ag3 0.0503(3) 0.0599(3) 0.0497(3) 0.0294(2) 0.0120(2) 0.0256(2) Ag4 0.0866(6) 0.0449(4) 0.0375(4) 0.0021(3) 0.0267(4) 0.0138(4) Si1 0.0346(7) 0.0252(7) 0.0285(7) 0.0099(5) 0.0116(6) 0.0023(5) Si2 0.0572(11) 0.0284(8) 0.0564(12) 0.0137(8) -0.0245(9) -0.0026(7) Si3 0.0320(7) 0.0337(7) 0.0292(8) 0.0113(6) 0.0104(6) 0.0071(6) S1 0.0386(7) 0.0301(6) 0.0338(7) 0.0109(5) 0.0073(6) 0.0060(5) S2 0.0547(10) 0.0505(9) 0.0474(9) 0.0179(7) 0.0098(7) 0.0255(8) S3 0.0610(10) 0.0360(7) 0.0334(8) 0.0133(6) 0.0180(7) 0.0135(7) F1 0.122(4) 0.060(3) 0.066(3) -0.015(2) 0.015(3) 0.002(3) F2 0.047(3) 0.125(5) 0.094(4) 0.018(3) -0.019(2) -0.001(3) F3 0.112(4) 0.113(4) 0.042(3) 0.034(3) 0.000(3) -0.018(3) F4A 0.070(7) 0.081(6) 0.042(5) 0.028(5) 0.016(5) 0.042(6) F5A 0.100(7) 0.130(9) 0.102(8) 0.071(7) 0.079(6) 0.082(6) F6A 0.166(11) 0.141(10) 0.079(8) 0.022(7) 0.077(8) 0.091(10) F4B 0.106(13) 0.107(11) 0.076(11) 0.051(9) 0.021(8) 0.030(9) F5B 0.181(16) 0.169(16) 0.152(16) 0.057(11) 0.103(12) 0.102(13) F6B 0.219(17) 0.135(12) 0.059(8) 0.018(7) 0.075(11) 0.093(12) F7 0.118(5) 0.135(5) 0.129(5) 0.100(4) 0.065(4) 0.078(4) F8 0.145(5) 0.075(3) 0.131(5) 0.053(3) 0.088(4) 0.011(3) F9 0.173(6) 0.120(5) 0.047(3) 0.046(3) 0.029(3) 0.024(4) O1 0.039(2) 0.059(3) 0.056(3) 0.019(2) 0.010(2) 0.007(2) O2 0.077(3) 0.035(2) 0.064(3) 0.006(2) 0.009(3) 0.019(2) O3 0.076(3) 0.059(3) 0.056(3) 0.030(2) 0.024(3) -0.001(2) O4 0.060(3) 0.067(3) 0.060(3) 0.026(3) 0.004(2) 0.006(2) O5 0.118(5) 0.081(4) 0.082(4) 0.042(3) 0.031(4) 0.068(4) O6 0.050(3) 0.077(4) 0.133(6) 0.055(4) -0.003(3) 0.004(3) O7 0.073(3) 0.049(3) 0.044(3) 0.001(2) 0.017(2) 0.014(2) O8 0.102(4) 0.065(3) 0.054(3) 0.020(3) 0.016(3) -0.025(3) O9 0.116(5) 0.100(4) 0.060(3) 0.036(3) 0.052(3) 0.075(4) O10 0.080(4) 0.100(5) 0.086(4) 0.045(4) 0.042(3) 0.035(3) C46A 0.063(8) 0.048(7) 0.092(11) 0.031(7) 0.002(7) 0.016(6) C47A 0.070(9) 0.055(8) 0.094(11) -0.006(8) 0.003(8) 0.002(7) C46B 0.097(15) 0.085(14) 0.110(16) 0.064(13) 0.039(13) 0.027(12) C47B 0.17(3) 0.049(13) 0.087(19) 0.020(13) -0.008(19) 0.043(16) C48 0.138(11) 0.106(9) 0.093(9) 0.024(7) -0.007(8) 0.034(8) N1 0.055(3) 0.028(2) 0.033(3) 0.0104(19) 0.018(2) 0.005(2) N2 0.057(3) 0.034(3) 0.048(3) 0.005(2) 0.013(3) -0.012(2) N3 0.041(3) 0.036(3) 0.035(3) 0.011(2) -0.002(2) -0.004(2) N4 0.039(3) 0.050(3) 0.040(3) 0.023(2) 0.010(2) 0.012(2) N5 0.047(3) 0.054(3) 0.051(3) 0.028(3) 0.017(2) 0.021(2) N6 0.074(4) 0.043(3) 0.043(3) 0.004(2) 0.028(3) 0.003(3) C1 0.063(4) 0.040(3) 0.040(3) 0.020(3) 0.021(3) 0.019(3) C2 0.052(4) 0.035(3) 0.037(3) 0.014(2) 0.020(3) 0.016(3) C3 0.038(3) 0.025(2) 0.034(3) 0.010(2) 0.015(2) 0.002(2) C4 0.053(4) 0.036(3) 0.038(3) 0.017(2) 0.019(3) 0.016(3) C5 0.053(4) 0.033(3) 0.040(3) 0.011(2) 0.024(3) 0.012(3) C6 0.046(3) 0.035(3) 0.036(3) 0.012(2) 0.014(3) 0.012(2) C7 0.053(4) 0.056(4) 0.042(4) 0.009(3) 0.017(3) 0.020(3) C8 0.033(3) 0.040(3) 0.044(3) 0.014(3) 0.009(2) 0.002(2) C9 0.062(4) 0.080(5) 0.046(4) 0.027(4) 0.011(3) 0.025(4) C10 0.038(3) 0.031(3) 0.029(3) 0.010(2) 0.010(2) 0.000(2) C11 0.047(4) 0.037(3) 0.053(4) 0.007(3) 0.019(3) 0.002(3) C12 0.043(4) 0.051(4) 0.062(4) 0.015(3) 0.020(3) -0.007(3) C13 0.056(4) 0.031(3) 0.057(4) 0.010(3) 0.020(3) 0.000(3) C14 0.042(3) 0.036(3) 0.053(4) 0.014(3) 0.018(3) 0.003(2) C15 0.053(4) 0.031(3) 0.040(3) 0.009(2) 0.008(3) 0.005(3) C16 0.040(3) 0.033(3) 0.038(3) 0.009(2) 0.003(2) 0.007(2) C17 0.036(3) 0.033(3) 0.031(3) 0.013(2) 0.003(2) 0.003(2) C18 0.041(3) 0.034(3) 0.040(3) 0.006(2) 0.009(3) 0.006(2) C19 0.035(3) 0.044(3) 0.043(3) 0.010(3) 0.004(3) 0.003(2) C20A 0.071(13) 0.064(12) 0.091(16) 0.036(12) -0.019(11) -0.023(10) C21A 0.075(6) 0.053(6) 0.088(7) 0.036(5) -0.023(5) 0.005(5) C22A 0.074(8) 0.024(6) 0.064(8) 0.000(6) -0.025(6) 0.037(6) C20B 0.117(16) 0.065(11) 0.075(11) 0.047(10) -0.052(10) -0.065(10) C21B 0.102(14) 0.102(14) 0.109(15) 0.047(12) 0.025(11) -0.051(11) C22B 0.075(6) 0.053(6) 0.088(7) 0.036(5) -0.023(5) 0.005(5) C23 0.189(16) 0.208(17) 0.098(10) 0.011(11) 0.009(10) 0.131(14) C24 0.040(3) 0.035(3) 0.034(3) 0.012(2) -0.002(2) 0.000(2) C25 0.037(3) 0.047(3) 0.047(4) 0.021(3) -0.005(3) -0.005(3) C26 0.054(4) 0.044(3) 0.042(4) 0.023(3) 0.003(3) -0.002(3) C27 0.029(3) 0.065(4) 0.057(4) 0.032(3) 0.007(3) 0.005(3) C28 0.042(3) 0.047(4) 0.059(4) 0.027(3) 0.002(3) -0.002(3) C29 0.036(3) 0.052(4) 0.061(4) 0.026(3) 0.015(3) 0.011(3) C30 0.038(3) 0.043(3) 0.053(4) 0.023(3) 0.012(3) 0.007(3) C31 0.035(3) 0.037(3) 0.025(3) 0.011(2) 0.009(2) 0.008(2) C32 0.037(3) 0.044(3) 0.057(4) 0.025(3) 0.018(3) 0.008(3) C33 0.047(4) 0.048(4) 0.062(4) 0.030(3) 0.022(3) 0.013(3) C34 0.039(3) 0.053(4) 0.039(3) 0.015(3) 0.001(3) 0.004(3) C35 0.104(7) 0.085(6) 0.042(4) 0.005(4) 0.008(4) -0.030(5) C36 0.052(4) 0.048(3) 0.048(4) 0.022(3) 0.024(3) 0.011(3) C37 0.078(5) 0.057(4) 0.083(6) 0.044(4) 0.017(4) 0.016(4) C38 0.041(3) 0.033(3) 0.036(3) 0.007(2) 0.015(2) 0.005(2) C39 0.084(5) 0.062(4) 0.049(4) -0.005(3) 0.036(4) -0.025(4) C40 0.101(6) 0.055(4) 0.057(5) -0.016(4) 0.040(5) -0.029(4) C41 0.055(4) 0.037(3) 0.043(3) 0.015(3) 0.024(3) 0.007(3) C42 0.043(3) 0.038(3) 0.039(3) 0.009(2) 0.016(3) 0.004(2) C43 0.052(4) 0.054(4) 0.047(4) 0.009(3) 0.001(3) -0.002(3) C44 0.147(11) 0.122(9) 0.076(7) 0.047(7) 0.048(7) 0.093(9) C45 0.086(6) 0.072(5) 0.065(5) 0.041(4) 0.043(4) 0.027(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 N1 2.163(5) . ? Ag1 N1 2.163(5) 2_755 ? Ag2 N3 2.186(5) . ? Ag2 N2 2.188(5) . ? Ag3 N5 2.136(5) . ? Ag3 N4 2.148(5) . ? Ag4 N6 2.125(5) . ? Ag4 N6 2.125(5) 2_455 ? Si1 C8 1.874(6) . ? Si1 C6 1.876(5) . ? Si1 C10 1.888(5) . ? Si1 C3 1.891(5) . ? Si2 C20B 1.8000(15) . ? Si2 C22A 1.800(2) . ? Si2 C20A 1.801(2) . ? Si2 C22B 1.804(2) . ? Si2 C17 1.872(6) . ? Si2 C24 1.885(6) . ? Si3 C34 1.856(6) . ? Si3 C38 1.868(6) . ? Si3 C36 1.877(6) . ? Si3 C31 1.893(5) . ? S1 O2 1.421(4) . ? S1 O1 1.432(5) . ? S1 O3 1.436(5) . ? S1 C43 1.808(7) . ? S2 O6 1.416(6) . ? S2 O5 1.429(5) . ? S2 O4 1.429(6) . ? S2 C44 1.738(9) . ? S3 O7 1.417(5) . ? S3 O9 1.417(5) . ? S3 O8 1.434(6) . ? S3 C45 1.814(7) . ? F1 C43 1.305(8) . ? F2 C43 1.323(9) . ? F3 C43 1.330(9) . ? F4A C44 1.389(2) . ? F5A C44 1.458(18) . ? F6A C44 1.387(2) . ? F4B C44 1.389(2) . ? F5B C44 1.388(2) . ? F6B C44 1.390(3) . ? F7 C45 1.323(9) . ? F8 C45 1.311(10) . ? F9 C45 1.314(10) . ? O10 C46A 1.390(2) . ? O10 C46B 1.393(3) . ? O10 H10 0.8400 . ? C46A C47A 1.430(2) . ? C46A H46A 0.9900 . ? C46A H46B 0.9900 . ? C47A C48 1.432(2) . ? C47A H47A 0.9900 . ? C47A H47B 0.9900 . ? C46B C47B 1.431(2) . ? C46B H46C 0.9900 . ? C46B H46D 0.9900 . ? C47B C48 1.4298(15) . ? C47B H47C 0.9900 . ? C47B H47D 0.9900 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C48 H48D 0.9800 . ? C48 H48E 0.9800 . ? C48 H48F 0.9800 . ? N1 C5 1.346(7) . ? N1 C1 1.346(7) . ? N2 C12 1.329(9) . ? N2 C13 1.329(9) . ? N3 C15 1.328(8) . ? N3 C19 1.348(8) . ? N4 C27 1.326(8) . ? N4 C26 1.331(8) . ? N5 C33 1.334(8) . ? N5 C29 1.335(8) . ? N6 C41 1.340(8) . ? N6 C40 1.346(9) . ? C1 C2 1.380(8) . ? C1 H1A 0.9500 . ? C2 C3 1.389(8) . ? C2 H2A 0.9500 . ? C3 C4 1.406(8) . ? C4 C5 1.365(8) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C6 C7 1.455(2) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 C9 1.454(2) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.385(8) . ? C10 C14 1.394(8) . ? C11 C12 1.401(9) . ? C11 H11A 0.9500 . ? C12 H12A 0.9500 . ? C13 C14 1.379(8) . ? C13 H13A 0.9500 . ? C14 H14A 0.9500 . ? C15 C16 1.395(8) . ? C15 H15A 0.9500 . ? C16 C17 1.394(8) . ? C16 H16A 0.9500 . ? C17 C18 1.397(8) . ? C18 C19 1.374(8) . ? C18 H18A 0.9500 . ? C19 H19A 0.9500 . ? C20A C21A 1.451(2) . ? C20A H20A 0.9900 . ? C20A H20B 0.9900 . ? C21A H21A 0.9800 . ? C21A H21B 0.9800 . ? C21A H21C 0.9800 . ? C22A C23 1.4495(15) . ? C22A H22A 0.9900 . ? C22A H22B 0.9900 . ? C20B C21B 1.4497(15) . ? C20B H20C 0.9900 . ? C20B H20D 0.9900 . ? C21B H21D 0.9800 . ? C21B H21E 0.9800 . ? C21B H21F 0.9800 . ? C22B C23 1.450(2) . ? C22B H22C 0.9900 . ? C22B H22D 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C23 H23D 0.9800 . ? C23 H23E 0.9800 . ? C23 H23F 0.9800 . ? C24 C28 1.384(8) . ? C24 C25 1.385(8) . ? C25 C26 1.372(8) . ? C25 H25A 0.9500 . ? C26 H26A 0.9500 . ? C27 C28 1.384(9) . ? C27 H27A 0.9500 . ? C28 H28A 0.9500 . ? C29 C30 1.378(8) . ? C29 H29A 0.9500 . ? C30 C31 1.386(8) . ? C30 H30A 0.9500 . ? C31 C32 1.394(8) . ? C32 C33 1.382(8) . ? C32 H32A 0.9500 . ? C33 H33A 0.9500 . ? C34 C35 1.452(2) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.453(2) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 C39 1.394(9) . ? C38 C42 1.400(8) . ? C39 C40 1.367(10) . ? C39 H39A 0.9500 . ? C40 H40A 0.9500 . ? C41 C42 1.375(8) . ? C41 H41A 0.9500 . ? C42 H42A 0.9500 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 Ag1 N1 180.00(6) . 2_755 ? N3 Ag2 N2 148.0(2) . . ? N5 Ag3 N4 169.6(2) . . ? N6 Ag4 N6 179.999(1) . 2_455 ? C8 Si1 C6 113.6(3) . . ? C8 Si1 C10 107.9(2) . . ? C6 Si1 C10 110.8(3) . . ? C8 Si1 C3 110.6(2) . . ? C6 Si1 C3 110.1(2) . . ? C10 Si1 C3 103.2(2) . . ? C20B Si2 C22A 94.4(10) . . ? C20B Si2 C20A 15.1(13) . . ? C22A Si2 C20A 108.1(13) . . ? C20B Si2 C22B 111.8(8) . . ? C22A Si2 C22B 18.1(7) . . ? C20A Si2 C22B 125.9(12) . . ? C20B Si2 C17 112.6(6) . . ? C22A Si2 C17 113.6(5) . . ? C20A Si2 C17 100.4(10) . . ? C22B Si2 C17 109.0(4) . . ? C20B Si2 C24 112.4(6) . . ? C22A Si2 C24 114.5(5) . . ? C20A Si2 C24 110.6(7) . . ? C22B Si2 C24 101.6(5) . . ? C17 Si2 C24 108.9(2) . . ? C34 Si3 C38 111.0(3) . . ? C34 Si3 C36 111.8(3) . . ? C38 Si3 C36 109.4(3) . . ? C34 Si3 C31 110.7(3) . . ? C38 Si3 C31 101.6(2) . . ? C36 Si3 C31 112.0(2) . . ? O2 S1 O1 115.1(3) . . ? O2 S1 O3 115.8(3) . . ? O1 S1 O3 113.4(3) . . ? O2 S1 C43 103.9(3) . . ? O1 S1 C43 103.6(3) . . ? O3 S1 C43 102.8(3) . . ? O6 S2 O5 116.4(4) . . ? O6 S2 O4 113.1(4) . . ? O5 S2 O4 115.4(4) . . ? O6 S2 C44 104.6(5) . . ? O5 S2 C44 104.4(3) . . ? O4 S2 C44 100.5(4) . . ? O7 S3 O9 115.8(4) . . ? O7 S3 O8 112.4(3) . . ? O9 S3 O8 117.0(4) . . ? O7 S3 C45 104.9(4) . . ? O9 S3 C45 102.5(3) . . ? O8 S3 C45 101.8(4) . . ? C46A O10 C46B 41.7(9) . . ? C46A O10 H10 109.5 . . ? C46B O10 H10 87.7 . . ? O10 C46A C47A 110.9(8) . . ? O10 C46A H46A 109.5 . . ? C47A C46A H46A 109.5 . . ? O10 C46A H46B 109.5 . . ? C47A C46A H46B 109.5 . . ? H46A C46A H46B 108.1 . . ? C46A C47A C48 111.7(9) . . ? C46A C47A H47A 109.3 . . ? C48 C47A H47A 109.3 . . ? C46A C47A H47B 109.3 . . ? C48 C47A H47B 109.3 . . ? H47A C47A H47B 107.9 . . ? O10 C46B C47B 113.5(10) . . ? O10 C46B H46C 108.9 . . ? C47B C46B H46C 108.9 . . ? O10 C46B H46D 108.9 . . ? C47B C46B H46D 108.9 . . ? H46C C46B H46D 107.7 . . ? C48 C47B C46B 109.2(10) . . ? C48 C47B H47C 109.8 . . ? C46B C47B H47C 109.8 . . ? C48 C47B H47D 109.8 . . ? C46B C47B H47D 109.8 . . ? H47C C47B H47D 108.3 . . ? C47B C48 C47A 45.3(9) . . ? C47B C48 H48A 154.8 . . ? C47A C48 H48A 109.5 . . ? C47B C48 H48B 83.5 . . ? C47A C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47B C48 H48C 84.9 . . ? C47A C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47B C48 H48D 109.5 . . ? C47A C48 H48D 154.7 . . ? H48A C48 H48D 95.8 . . ? H48B C48 H48D 60.8 . . ? H48C C48 H48D 58.9 . . ? C47B C48 H48E 109.5 . . ? C47A C48 H48E 83.3 . . ? H48A C48 H48E 60.2 . . ? H48B C48 H48E 166.4 . . ? H48C C48 H48E 69.0 . . ? H48D C48 H48E 109.5 . . ? C47B C48 H48F 109.5 . . ? C47A C48 H48F 85.2 . . ? H48A C48 H48F 59.4 . . ? H48B C48 H48F 68.2 . . ? H48C C48 H48F 164.6 . . ? H48D C48 H48F 109.5 . . ? H48E C48 H48F 109.5 . . ? C5 N1 C1 116.5(5) . . ? C5 N1 Ag1 120.8(4) . . ? C1 N1 Ag1 122.5(4) . . ? C12 N2 C13 118.2(5) . . ? C12 N2 Ag2 121.3(4) . . ? C13 N2 Ag2 119.9(4) . . ? C15 N3 C19 118.1(5) . . ? C15 N3 Ag2 121.0(4) . . ? C19 N3 Ag2 120.8(4) . . ? C27 N4 C26 117.8(5) . . ? C27 N4 Ag3 121.9(4) . . ? C26 N4 Ag3 120.4(4) . . ? C33 N5 C29 117.5(5) . . ? C33 N5 Ag3 120.1(4) . . ? C29 N5 Ag3 122.0(4) . . ? C41 N6 C40 116.9(6) . . ? C41 N6 Ag4 122.9(4) . . ? C40 N6 Ag4 119.9(5) . . ? N1 C1 C2 123.2(5) . . ? N1 C1 H1A 118.4 . . ? C2 C1 H1A 118.4 . . ? C1 C2 C3 120.9(5) . . ? C1 C2 H2A 119.6 . . ? C3 C2 H2A 119.6 . . ? C2 C3 C4 115.0(5) . . ? C2 C3 Si1 123.2(4) . . ? C4 C3 Si1 121.7(4) . . ? C5 C4 C3 121.2(5) . . ? C5 C4 H4A 119.4 . . ? C3 C4 H4A 119.4 . . ? N1 C5 C4 123.1(5) . . ? N1 C5 H5A 118.5 . . ? C4 C5 H5A 118.5 . . ? C7 C6 Si1 117.4(4) . . ? C7 C6 H6A 108.0 . . ? Si1 C6 H6A 108.0 . . ? C7 C6 H6B 108.0 . . ? Si1 C6 H6B 108.0 . . ? H6A C6 H6B 107.2 . . ? C6 C7 H7A 109.5 . . ? C6 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C6 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C9 C8 Si1 118.0(4) . . ? C9 C8 H8A 107.8 . . ? Si1 C8 H8A 107.8 . . ? C9 C8 H8B 107.8 . . ? Si1 C8 H8B 107.8 . . ? H8A C8 H8B 107.2 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 C10 C14 115.8(5) . . ? C11 C10 Si1 124.1(4) . . ? C14 C10 Si1 120.1(4) . . ? C10 C11 C12 119.8(6) . . ? C10 C11 H11A 120.1 . . ? C12 C11 H11A 120.1 . . ? N2 C12 C11 122.8(6) . . ? N2 C12 H12A 118.6 . . ? C11 C12 H12A 118.6 . . ? N2 C13 C14 122.0(6) . . ? N2 C13 H13A 119.0 . . ? C14 C13 H13A 119.0 . . ? C13 C14 C10 121.4(6) . . ? C13 C14 H14A 119.3 . . ? C10 C14 H14A 119.3 . . ? N3 C15 C16 123.0(5) . . ? N3 C15 H15A 118.5 . . ? C16 C15 H15A 118.5 . . ? C17 C16 C15 119.8(5) . . ? C17 C16 H16A 120.1 . . ? C15 C16 H16A 120.1 . . ? C16 C17 C18 115.8(5) . . ? C16 C17 Si2 123.0(4) . . ? C18 C17 Si2 120.9(4) . . ? C19 C18 C17 121.5(5) . . ? C19 C18 H18A 119.2 . . ? C17 C18 H18A 119.2 . . ? N3 C19 C18 121.7(5) . . ? N3 C19 H19A 119.2 . . ? C18 C19 H19A 119.2 . . ? C21A C20A Si2 127.5(16) . . ? C21A C20A H20A 105.4 . . ? Si2 C20A H20A 105.4 . . ? C21A C20A H20B 105.4 . . ? Si2 C20A H20B 105.4 . . ? H20A C20A H20B 106.0 . . ? C20A C21A H21A 109.5 . . ? C20A C21A H21B 109.5 . . ? H21A C21A H21B 109.5 . . ? C20A C21A H21C 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? C23 C22A Si2 123.2(7) . . ? C23 C22A H22A 106.5 . . ? Si2 C22A H22A 106.5 . . ? C23 C22A H22B 106.5 . . ? Si2 C22A H22B 106.5 . . ? H22A C22A H22B 106.5 . . ? C21B C20B Si2 107.7(10) . . ? C21B C20B H20C 110.2 . . ? Si2 C20B H20C 110.2 . . ? C21B C20B H20D 110.2 . . ? Si2 C20B H20D 110.2 . . ? H20C C20B H20D 108.5 . . ? C20B C21B H21D 109.5 . . ? C20B C21B H21E 109.5 . . ? H21D C21B H21E 109.5 . . ? C20B C21B H21F 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? C23 C22B Si2 122.9(7) . . ? C23 C22B H22C 106.6 . . ? Si2 C22B H22C 106.6 . . ? C23 C22B H22D 106.6 . . ? Si2 C22B H22D 106.6 . . ? H22C C22B H22D 106.6 . . ? C22A C23 C22B 22.6(9) . . ? C22A C23 H23A 109.5 . . ? C22B C23 H23A 102.7 . . ? C22A C23 H23B 109.5 . . ? C22B C23 H23B 92.7 . . ? H23A C23 H23B 109.5 . . ? C22A C23 H23C 109.5 . . ? C22B C23 H23C 131.0 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22A C23 H23D 108.5 . . ? C22B C23 H23D 109.5 . . ? H23A C23 H23D 19.3 . . ? H23B C23 H23D 125.6 . . ? H23C C23 H23D 92.5 . . ? C22A C23 H23E 128.0 . . ? C22B C23 H23E 109.5 . . ? H23A C23 H23E 96.0 . . ? H23B C23 H23E 19.1 . . ? H23C C23 H23E 102.9 . . ? H23D C23 H23E 109.5 . . ? C22A C23 H23F 89.4 . . ? C22B C23 H23F 109.5 . . ? H23A C23 H23F 128.2 . . ? H23B C23 H23F 108.3 . . ? H23C C23 H23F 22.6 . . ? H23D C23 H23F 109.5 . . ? H23E C23 H23F 109.5 . . ? C28 C24 C25 115.9(5) . . ? C28 C24 Si2 121.5(4) . . ? C25 C24 Si2 122.5(4) . . ? C26 C25 C24 120.5(6) . . ? C26 C25 H25A 119.7 . . ? C24 C25 H25A 119.7 . . ? N4 C26 C25 122.8(6) . . ? N4 C26 H26A 118.6 . . ? C25 C26 H26A 118.6 . . ? N4 C27 C28 122.4(6) . . ? N4 C27 H27A 118.8 . . ? C28 C27 H27A 118.8 . . ? C27 C28 C24 120.5(6) . . ? C27 C28 H28A 119.7 . . ? C24 C28 H28A 119.7 . . ? N5 C29 C30 122.4(6) . . ? N5 C29 H29A 118.8 . . ? C30 C29 H29A 118.8 . . ? C29 C30 C31 121.1(6) . . ? C29 C30 H30A 119.4 . . ? C31 C30 H30A 119.4 . . ? C30 C31 C32 115.8(5) . . ? C30 C31 Si3 123.7(4) . . ? C32 C31 Si3 120.3(4) . . ? C33 C32 C31 120.1(6) . . ? C33 C32 H32A 119.9 . . ? C31 C32 H32A 119.9 . . ? N5 C33 C32 123.0(6) . . ? N5 C33 H33A 118.5 . . ? C32 C33 H33A 118.5 . . ? C35 C34 Si3 114.7(5) . . ? C35 C34 H34A 108.6 . . ? Si3 C34 H34A 108.6 . . ? C35 C34 H34B 108.6 . . ? Si3 C34 H34B 108.6 . . ? H34A C34 H34B 107.6 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 Si3 114.9(5) . . ? C37 C36 H36A 108.5 . . ? Si3 C36 H36A 108.5 . . ? C37 C36 H36B 108.5 . . ? Si3 C36 H36B 108.5 . . ? H36A C36 H36B 107.5 . . ? C36 C37 H37A 109.5 . . ? C36 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C36 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C39 C38 C42 115.3(5) . . ? C39 C38 Si3 121.2(5) . . ? C42 C38 Si3 123.1(4) . . ? C40 C39 C38 120.8(6) . . ? C40 C39 H39A 119.6 . . ? C38 C39 H39A 119.6 . . ? N6 C40 C39 123.2(7) . . ? N6 C40 H40A 118.4 . . ? C39 C40 H40A 118.4 . . ? N6 C41 C42 122.7(6) . . ? N6 C41 H41A 118.7 . . ? C42 C41 H41A 118.7 . . ? C41 C42 C38 120.9(6) . . ? C41 C42 H42A 119.6 . . ? C38 C42 H42A 119.6 . . ? F1 C43 F2 106.8(6) . . ? F1 C43 F3 107.5(7) . . ? F2 C43 F3 108.0(6) . . ? F1 C43 S1 112.4(5) . . ? F2 C43 S1 110.7(5) . . ? F3 C43 S1 111.2(5) . . ? F6A C44 F5B 69.6(12) . . ? F6A C44 F4B 97.6(13) . . ? F5B C44 F4B 122.3(17) . . ? F6A C44 F4A 112.3(12) . . ? F5B C44 F4A 106.8(14) . . ? F4B C44 F4A 25.3(10) . . ? F6A C44 F6B 28.6(9) . . ? F5B C44 F6B 98.2(13) . . ? F4B C44 F6B 83.7(14) . . ? F4A C44 F6B 106.2(13) . . ? F6A C44 F5A 98.4(11) . . ? F5B C44 F5A 29.1(10) . . ? F4B C44 F5A 115.5(13) . . ? F4A C44 F5A 92.3(10) . . ? F6B C44 F5A 127.0(11) . . ? F6A C44 S2 121.0(11) . . ? F5B C44 S2 122.6(12) . . ? F4B C44 S2 112.3(12) . . ? F4A C44 S2 115.9(8) . . ? F6B C44 S2 104.3(11) . . ? F5A C44 S2 111.2(7) . . ? F8 C45 F9 106.9(6) . . ? F8 C45 F7 103.9(7) . . ? F9 C45 F7 110.8(8) . . ? F8 C45 S3 112.6(6) . . ? F9 C45 S3 111.1(6) . . ? F7 C45 S3 111.2(5) . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 6.500 _refine_diff_density_min -2.295 _refine_diff_density_rms 0.118 _database_code_depnum_ccdc_archive 'CCDC 939632'