# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_New_Global_Publ_Block _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 #TrackingRef '- shelxl-2c.cif' _publ_section_related_literature ? # Added by publCIF - use a unique identifier for each data block #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Ying-Zhong Shen' _publ_contact_author_address ; Applied Chemistry Department, School of Material Science & Engineering, NanjingUniversity of Aeronautics & Astronautics, Nanjing 210016, P. R. China ; _publ_contact_author_email 'yz shen@nuaa.edu.cn' _publ_contact_author_fax '86 25 52112626' _publ_contact_author_phone 86-25-52112904-84765 _publ_contact_letter ; Please consider this CIF for publication. I certify that this contibution is the original work of those listed as authors; that it has not been published before (in any language or medium) and is not being considered for publication elsewhere; that all authors concur with and are aware of the submission; that all workers involved in the study are listed as authors or given proper credit in the acknowledgements; that I have obtained permission for and acknowledged the source of any excerpts from other copyright works; and that to the best of my knowledge the paper contains no statements which are libellous, unlawful or in any way actionable. All coauthors have made significant scientific contributions to the work reported, including the ideas and their execution, and share responsibility and accountability for the results. ; _publ_requested_category ? #============================================================================== # TITLE AND AUTHOR LIST _publ_section_title ; Title (type here to add) ; _publ_section_title_footnote # remove if not required . # The loop structure below should contain the names and addresses of all # authors, in the required order of publication. Repeat as necessary. # NB if using publCIF, the Author database tool might prove useful # (see the Tools menu in publCIF) loop_ _publ_author_address _publ_author_footnote ; Applied Chemistry Department, School of Material Science & Engineering, NanjingUniversity of Aeronautics & Astronautics, Nanjing 210016, P. R. China ; . _publ_author_name 'Xian Tao' # Attachment '- shelxl-2d.cif' data_2d _database_code_depnum_ccdc_archive 'CCDC 800980' #TrackingRef '- shelxl-2d.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C95 H85 Ag2 Cl8 O6 P5 S2' _chemical_formula_weight 2040.97 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.329(3) _cell_length_b 21.750(4) _cell_length_c 27.277(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.39(3) _cell_angle_gamma 90.00 _cell_volume 9094(3) _cell_formula_units_Z 4 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 35318 _cell_measurement_theta_min 3.1083 _cell_measurement_theta_max 29.0920 _exptl_crystal_description Prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.491 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4160 _exptl_absorpt_coefficient_mu 0.853 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8479 _exptl_absorpt_correction_T_max 0.8479 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 SMART Apex CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 43506 _diffrn_reflns_av_R_equivalents 0.0326 _diffrn_reflns_av_sigmaI/netI 0.0491 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -23 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 3.11 _diffrn_reflns_theta_max 26.02 _reflns_number_total 17561 _reflns_number_gt 15852 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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. All the non-hydrogen atoms were refined using the anisotropic model. Hydrogen atoms of hydrocarbon groups were placed in positions calculated based on the stereochemical properties of corresponding carbon atoms. During the refinement, O2 atom in the structure is disordered over two sites, with relative occupancies 0.35 and 0.65, determined in the course of refinement. ; _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^)+(0.0584P)^2^+21.5891P] 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 17561 _refine_ls_number_parameters 1072 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0643 _refine_ls_R_factor_gt 0.0573 _refine_ls_wR_factor_ref 0.1364 _refine_ls_wR_factor_gt 0.1311 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 1.032 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.020085(18) 0.884301(13) 0.765017(10) 0.02344(9) Uani 1 1 d . . . Ag2 Ag 0.35594(2) 0.811292(14) 0.855928(11) 0.02743(9) Uani 1 1 d . . . C1 C -0.0744(3) 1.03700(18) 0.71778(14) 0.0258(8) Uani 1 1 d . . . C2 C -0.0018(3) 1.0566(2) 0.74429(15) 0.0308(9) Uani 1 1 d . . . H2 H 0.0412 1.0276 0.7541 0.037 Uiso 1 1 calc R . . C3 C 0.0085(3) 1.1183(2) 0.75654(17) 0.0371(10) Uani 1 1 d . . . H3 H 0.0596 1.1316 0.7734 0.044 Uiso 1 1 calc R . . C4 C -0.0557(3) 1.1600(2) 0.74413(17) 0.0376(10) Uani 1 1 d . . . H4 H -0.0490 1.2021 0.7528 0.045 Uiso 1 1 calc R . . C5 C -0.1294(3) 1.1410(2) 0.71915(17) 0.0359(10) Uani 1 1 d . . . H5 H -0.1740 1.1697 0.7113 0.043 Uiso 1 1 calc R . . C6 C -0.1385(3) 1.07958(19) 0.70547(16) 0.0331(9) Uani 1 1 d . . . H6 H -0.1888 1.0668 0.6876 0.040 Uiso 1 1 calc R . . C7 C -0.1832(3) 0.93892(19) 0.67767(15) 0.0285(9) Uani 1 1 d . . . C8 C -0.2549(3) 0.9545(2) 0.70684(18) 0.0365(10) Uani 1 1 d . . . H8 H -0.2463 0.9781 0.7358 0.044 Uiso 1 1 calc R . . C9 C -0.3380(3) 0.9358(2) 0.6936(2) 0.0485(13) Uani 1 1 d . . . H9 H -0.3865 0.9472 0.7131 0.058 Uiso 1 1 calc R . . C10 C -0.3506(3) 0.9006(3) 0.6519(2) 0.0584(16) Uani 1 1 d . . . H10 H -0.4077 0.8876 0.6429 0.070 Uiso 1 1 calc R . . C11 C -0.2803(4) 0.8843(3) 0.6235(2) 0.0592(16) Uani 1 1 d . . . H11 H -0.2892 0.8600 0.5949 0.071 Uiso 1 1 calc R . . C12 C -0.1967(3) 0.9032(2) 0.63629(18) 0.0426(11) Uani 1 1 d . . . H12 H -0.1486 0.8915 0.6166 0.051 Uiso 1 1 calc R . . C13 C -0.0084(3) 0.95949(18) 0.64400(14) 0.0255(8) Uani 1 1 d . . . C14 C -0.0314(3) 0.99847(19) 0.60507(15) 0.0325(9) Uani 1 1 d . . . H14 H -0.0839 1.0216 0.6065 0.039 Uiso 1 1 calc R . . C15 C 0.0218(4) 1.0033(2) 0.56487(16) 0.0422(11) Uani 1 1 d . . . H15 H 0.0058 1.0299 0.5387 0.051 Uiso 1 1 calc R . . C16 C 0.0978(3) 0.9701(2) 0.56221(18) 0.0449(12) Uani 1 1 d . . . H16 H 0.1340 0.9736 0.5342 0.054 Uiso 1 1 calc R . . C17 C 0.1213(3) 0.9315(2) 0.60031(18) 0.0405(11) Uani 1 1 d . . . H17 H 0.1741 0.9088 0.5986 0.049 Uiso 1 1 calc R . . C18 C 0.0681(3) 0.92591(19) 0.64105(16) 0.0304(9) Uani 1 1 d . . . H18 H 0.0842 0.8990 0.6670 0.036 Uiso 1 1 calc R . . C19 C -0.1964(2) 0.78474(18) 0.78058(15) 0.0259(8) Uani 1 1 d . . . C20 C -0.2084(3) 0.76955(18) 0.82989(15) 0.0285(9) Uani 1 1 d . . . H20 H -0.1610 0.7535 0.8485 0.034 Uiso 1 1 calc R . . C21 C -0.2891(3) 0.7777(2) 0.85208(17) 0.0361(10) Uani 1 1 d . . . H21 H -0.2963 0.7676 0.8857 0.043 Uiso 1 1 calc R . . C22 C -0.3591(3) 0.8007(2) 0.82499(19) 0.0392(11) Uani 1 1 d . . . H22 H -0.4145 0.8057 0.8399 0.047 Uiso 1 1 calc R . . C23 C -0.3478(3) 0.81617(19) 0.77637(18) 0.0359(10) Uani 1 1 d . . . H23 H -0.3954 0.8319 0.7578 0.043 Uiso 1 1 calc R . . C24 C -0.2663(3) 0.80872(18) 0.75433(16) 0.0293(9) Uani 1 1 d . . . H24 H -0.2589 0.8202 0.7210 0.035 Uiso 1 1 calc R . . C25 C -0.0966(3) 0.76047(17) 0.69037(15) 0.0267(8) Uani 1 1 d . . . C26 C -0.1680(3) 0.7317(2) 0.66821(16) 0.0344(10) Uani 1 1 d . . . H26 H -0.2183 0.7223 0.6869 0.041 Uiso 1 1 calc R . . C27 C -0.1655(3) 0.7168(2) 0.61877(17) 0.0435(12) Uani 1 1 d . . . H27 H -0.2142 0.6969 0.6040 0.052 Uiso 1 1 calc R . . C28 C -0.0938(3) 0.7303(2) 0.59087(17) 0.0439(12) Uani 1 1 d . . . H28 H -0.0933 0.7203 0.5570 0.053 Uiso 1 1 calc R . . C29 C -0.0224(3) 0.7584(2) 0.61242(17) 0.0435(12) Uani 1 1 d . . . H29 H 0.0277 0.7673 0.5934 0.052 Uiso 1 1 calc R . . C30 C -0.0240(3) 0.7736(2) 0.66170(16) 0.0345(10) Uani 1 1 d . . . H30 H 0.0251 0.7933 0.6762 0.041 Uiso 1 1 calc R . . C31 C -0.0503(3) 0.70508(18) 0.78021(14) 0.0260(8) Uani 1 1 d . . . C32 C -0.1063(3) 0.65540(19) 0.77842(16) 0.0340(10) Uani 1 1 d . . . H32 H -0.1623 0.6598 0.7637 0.041 Uiso 1 1 calc R . . C33 C -0.0814(3) 0.5991(2) 0.79792(18) 0.0401(11) Uani 1 1 d . . . H33 H -0.1204 0.5651 0.7967 0.048 Uiso 1 1 calc R . . C34 C -0.0002(3) 0.5926(2) 0.81891(17) 0.0428(12) Uani 1 1 d . . . H34 H 0.0167 0.5543 0.8329 0.051 Uiso 1 1 calc R . . C35 C 0.0563(3) 0.6415(2) 0.81962(18) 0.0443(12) Uani 1 1 d . . . H35 H 0.1129 0.6365 0.8335 0.053 Uiso 1 1 calc R . . C36 C 0.0323(3) 0.6982(2) 0.80044(16) 0.0340(10) Uani 1 1 d . . . H36 H 0.0719 0.7318 0.8012 0.041 Uiso 1 1 calc R . . C37 C 0.3106(2) 0.65089(18) 0.83446(14) 0.0262(8) Uani 1 1 d . . . C38 C 0.2747(3) 0.6739(2) 0.79138(16) 0.0335(10) Uani 1 1 d . . . H38 H 0.2669 0.7170 0.7875 0.040 Uiso 1 1 calc R . . C39 C 0.2503(3) 0.6343(2) 0.75390(16) 0.0392(11) Uani 1 1 d . . . H39 H 0.2255 0.6502 0.7245 0.047 Uiso 1 1 calc R . . C40 C 0.2618(3) 0.5718(2) 0.75914(17) 0.0379(10) Uani 1 1 d . . . H40 H 0.2435 0.5446 0.7338 0.045 Uiso 1 1 calc R . . C41 C 0.3001(3) 0.5488(2) 0.80142(16) 0.0334(10) Uani 1 1 d . . . H41 H 0.3099 0.5058 0.8045 0.040 Uiso 1 1 calc R . . C42 C 0.3242(3) 0.58784(18) 0.83930(16) 0.0303(9) Uani 1 1 d . . . H42 H 0.3499 0.5717 0.8684 0.036 Uiso 1 1 calc R . . C43 C 0.4293(3) 0.67673(17) 0.91567(15) 0.0258(8) Uani 1 1 d . . . C44 C 0.5066(3) 0.6718(2) 0.88977(16) 0.0327(9) Uani 1 1 d . . . H44 H 0.5065 0.6790 0.8554 0.039 Uiso 1 1 calc R . . C45 C 0.5842(3) 0.6565(2) 0.91349(18) 0.0379(10) Uani 1 1 d . . . H45 H 0.6367 0.6534 0.8954 0.045 Uiso 1 1 calc R . . C46 C 0.5849(3) 0.6458(2) 0.96334(18) 0.0391(11) Uani 1 1 d . . . H46 H 0.6377 0.6349 0.9796 0.047 Uiso 1 1 calc R . . C47 C 0.5085(3) 0.6511(2) 0.98956(17) 0.0382(11) Uani 1 1 d . . . H47 H 0.5093 0.6447 1.0240 0.046 Uiso 1 1 calc R . . C48 C 0.4306(3) 0.66556(19) 0.96612(15) 0.0334(10) Uani 1 1 d . . . H48 H 0.3782 0.6679 0.9844 0.040 Uiso 1 1 calc R . . C49 C 0.2473(3) 0.69474(19) 0.92833(15) 0.0290(9) Uani 1 1 d . . . C50 C 0.2000(3) 0.6407(2) 0.93266(17) 0.0374(10) Uani 1 1 d . . . H50 H 0.2085 0.6082 0.9099 0.045 Uiso 1 1 calc R . . C51 C 0.1398(3) 0.6340(2) 0.97070(18) 0.0434(11) Uani 1 1 d . . . H51 H 0.1070 0.5971 0.9733 0.052 Uiso 1 1 calc R . . C52 C 0.1276(3) 0.6801(2) 1.00409(17) 0.0447(12) Uani 1 1 d . . . H52 H 0.0871 0.6749 1.0300 0.054 Uiso 1 1 calc R . . C53 C 0.1741(3) 0.7341(3) 1.00022(18) 0.0463(12) Uani 1 1 d . . . H53 H 0.1660 0.7660 1.0236 0.056 Uiso 1 1 calc R . . C54 C 0.2328(3) 0.7419(2) 0.96223(17) 0.0385(10) Uani 1 1 d . . . H54 H 0.2635 0.7797 0.9592 0.046 Uiso 1 1 calc R . . C55 C 0.5083(3) 0.88404(18) 0.93763(15) 0.0283(9) Uani 1 1 d . . . C56 C 0.5185(3) 0.8262(2) 0.95967(17) 0.0364(10) Uani 1 1 d . . . H56 H 0.4746 0.7959 0.9554 0.044 Uiso 1 1 calc R . . C57 C 0.5914(3) 0.8129(2) 0.98743(18) 0.0430(12) Uani 1 1 d . . . H57 H 0.5973 0.7737 1.0023 0.052 Uiso 1 1 calc R . . C58 C 0.6557(3) 0.8566(2) 0.99362(18) 0.0423(11) Uani 1 1 d . . . H58 H 0.7055 0.8478 1.0133 0.051 Uiso 1 1 calc R . . C59 C 0.6476(3) 0.9131(2) 0.97115(18) 0.0424(11) Uani 1 1 d . . . H59 H 0.6927 0.9427 0.9746 0.051 Uiso 1 1 calc R . . C60 C 0.5737(3) 0.9269(2) 0.94339(16) 0.0323(9) Uani 1 1 d . . . H60 H 0.5683 0.9661 0.9283 0.039 Uiso 1 1 calc R . . C61 C 0.3274(3) 0.90898(18) 0.95395(15) 0.0312(9) Uani 1 1 d . . . C62 C 0.3514(3) 0.9181(2) 1.00295(17) 0.0420(11) Uani 1 1 d . . . H62 H 0.4112 0.9223 1.0117 0.050 Uiso 1 1 calc R . . C63 C 0.2879(4) 0.9209(2) 1.03870(19) 0.0547(15) Uani 1 1 d . . . H63 H 0.3044 0.9268 1.0720 0.066 Uiso 1 1 calc R . . C64 C 0.2008(4) 0.9153(2) 1.0263(2) 0.0569(15) Uani 1 1 d . . . H64 H 0.1576 0.9174 1.0511 0.068 Uiso 1 1 calc R . . C65 C 0.1767(4) 0.9069(3) 0.9784(2) 0.0590(15) Uani 1 1 d . . . H65 H 0.1167 0.9034 0.9700 0.071 Uiso 1 1 calc R . . C66 C 0.2394(3) 0.9033(2) 0.94212(19) 0.0457(12) Uani 1 1 d . . . H66 H 0.2222 0.8969 0.9090 0.055 Uiso 1 1 calc R . . C67 C 0.4215(3) 0.9742(2) 0.87803(15) 0.0303(9) Uani 1 1 d . . . C68 C 0.4406(3) 0.9778(2) 0.82845(16) 0.0370(10) Uani 1 1 d . . . H68 H 0.4440 0.9414 0.8093 0.044 Uiso 1 1 calc R . . C69 C 0.4546(3) 1.0348(3) 0.8069(2) 0.0516(14) Uani 1 1 d . . . H69 H 0.4669 1.0373 0.7729 0.062 Uiso 1 1 calc R . . C70 C 0.4511(3) 1.0873(3) 0.8343(2) 0.0566(15) Uani 1 1 d . . . H70 H 0.4610 1.1261 0.8193 0.068 Uiso 1 1 calc R . . C71 C 0.4329(3) 1.0839(2) 0.8836(2) 0.0522(14) Uani 1 1 d . . . H71 H 0.4308 1.1205 0.9025 0.063 Uiso 1 1 calc R . . C72 C 0.4177(3) 1.0280(2) 0.90588(18) 0.0401(11) Uani 1 1 d . . . H72 H 0.4047 1.0261 0.9399 0.048 Uiso 1 1 calc R . . C73 C -0.1495(3) 0.97240(19) 0.84602(14) 0.0275(9) Uani 1 1 d . . . C74 C -0.2283(3) 0.9408(2) 0.84294(15) 0.0321(9) Uani 1 1 d . . . H74 H -0.2291 0.8974 0.8464 0.039 Uiso 1 1 calc R . . C75 C -0.3055(3) 0.9724(2) 0.83484(17) 0.0392(11) Uani 1 1 d . . . H75 H -0.3591 0.9505 0.8335 0.047 Uiso 1 1 calc R . . C76 C -0.3053(3) 1.0354(2) 0.82876(16) 0.0417(11) Uani 1 1 d . . . H76 H -0.3582 1.0569 0.8227 0.050 Uiso 1 1 calc R . . C77 C -0.2268(3) 1.0669(2) 0.83160(17) 0.0415(11) Uani 1 1 d . . . H77 H -0.2261 1.1103 0.8274 0.050 Uiso 1 1 calc R . . C78 C -0.1493(3) 1.0359(2) 0.84057(15) 0.0330(9) Uani 1 1 d . . . H78 H -0.0961 1.0581 0.8430 0.040 Uiso 1 1 calc R . . C79 C 0.0287(3) 0.9836(2) 0.87816(15) 0.0313(9) Uani 1 1 d . . . C80 C 0.0082(3) 1.0107(2) 0.92301(17) 0.0462(12) Uani 1 1 d . . . H80 H -0.0459 1.0016 0.9381 0.055 Uiso 1 1 calc R . . C81 C 0.0656(4) 1.0506(3) 0.9456(2) 0.0631(16) Uani 1 1 d . . . H81 H 0.0509 1.0689 0.9760 0.076 Uiso 1 1 calc R . . C82 C 0.1440(4) 1.0639(3) 0.9240(2) 0.0699(18) Uani 1 1 d . . . H82 H 0.1832 1.0918 0.9395 0.084 Uiso 1 1 calc R . . C83 C 0.1665(4) 1.0370(3) 0.8796(2) 0.0556(14) Uani 1 1 d . . . H83 H 0.2213 1.0457 0.8651 0.067 Uiso 1 1 calc R . . C84 C 0.1082(3) 0.9971(2) 0.85656(17) 0.0395(11) Uani 1 1 d . . . H84 H 0.1229 0.9790 0.8260 0.047 Uiso 1 1 calc R . . C85 C -0.0551(3) 0.86850(19) 0.89233(14) 0.0282(9) Uani 1 1 d . . . C86 C -0.1178(3) 0.8646(2) 0.92889(17) 0.0413(11) Uani 1 1 d . . . H86 H -0.1592 0.8966 0.9332 0.050 Uiso 1 1 calc R . . C87 C -0.1188(4) 0.8126(3) 0.95932(19) 0.0547(14) Uani 1 1 d . . . H87 H -0.1622 0.8092 0.9839 0.066 Uiso 1 1 calc R . . C88 C -0.0580(4) 0.7666(2) 0.95409(19) 0.0507(13) Uani 1 1 d . . . H88 H -0.0592 0.7317 0.9751 0.061 Uiso 1 1 calc R . . C89 C 0.0046(3) 0.7712(2) 0.91841(17) 0.0436(12) Uani 1 1 d . . . H89 H 0.0469 0.7396 0.9149 0.052 Uiso 1 1 calc R . . C90 C 0.0059(3) 0.8216(2) 0.88762(16) 0.0352(10) Uani 1 1 d . . . H90 H 0.0491 0.8243 0.8629 0.042 Uiso 1 1 calc R . . C91 C 0.2982(3) 0.8895(2) 0.73781(17) 0.0332(10) Uani 1 1 d . A . H91A H 0.3117 0.9241 0.7602 0.040 Uiso 1 1 calc R . . H91B H 0.2838 0.9078 0.7055 0.040 Uiso 1 1 calc R . . C92 C 0.2378(4) 0.7730(3) 0.6176(2) 0.0593(15) Uani 1 1 d . . . H92A H 0.2909 0.7867 0.6352 0.071 Uiso 1 1 calc R . . H92B H 0.1869 0.7931 0.6329 0.071 Uiso 1 1 calc R . . C93 C 1.0028(3) 0.2111(3) 0.8670(2) 0.0581(15) Uani 1 1 d . . . H93A H 1.0139 0.1667 0.8617 0.070 Uiso 1 1 calc R . . H93B H 1.0344 0.2343 0.8415 0.070 Uiso 1 1 calc R . . C94 C 0.8214(7) 0.5496(4) 0.9195(3) 0.109(3) Uani 1 1 d . . . H94A H 0.7821 0.5381 0.8920 0.131 Uiso 1 1 calc R . . H94B H 0.8800 0.5332 0.9119 0.131 Uiso 1 1 calc R . . C95 C 0.0903(4) 0.4207(3) 0.9055(3) 0.0651(17) Uani 1 1 d . . . H95A H 0.1266 0.3900 0.9231 0.078 Uiso 1 1 calc R . . H95B H 0.0618 0.3998 0.8775 0.078 Uiso 1 1 calc R . . Cl1 Cl 0.24404(12) 0.79559(7) 0.55617(6) 0.0679(4) Uani 1 1 d . . . Cl2 Cl 0.2278(2) 0.69465(9) 0.62330(7) 0.1109(9) Uani 1 1 d . . . Cl3 Cl 0.89266(12) 0.22523(15) 0.86148(8) 0.1253(10) Uani 1 1 d . . . Cl4 Cl 1.04166(14) 0.23167(16) 0.92329(8) 0.1314(11) Uani 1 1 d . . . Cl5 Cl 0.78522(15) 0.51544(11) 0.97099(8) 0.1026(7) Uani 1 1 d . . . Cl6 Cl 0.82779(16) 0.62866(11) 0.92202(10) 0.1151(8) Uani 1 1 d . . . Cl7 Cl 0.15672(9) 0.47886(7) 0.88378(6) 0.0600(4) Uani 1 1 d . . . Cl8 Cl 0.01006(11) 0.44855(10) 0.94527(6) 0.0865(6) Uani 1 1 d . . . O1 O 0.4601(2) 0.8928(2) 0.7190(2) 0.0929(18) Uani 1 1 d . A . O2 O 0.3719(8) 0.7810(7) 0.7065(5) 0.064(4) Uani 0.35 1 d P A 1 O3 O 0.4157(2) 0.81771(19) 0.77638(12) 0.0579(11) Uani 1 1 d . A . O4 O 0.1804(2) 0.80337(15) 0.72750(13) 0.0466(8) Uani 1 1 d . A . O5 O 0.13765(17) 0.90306(14) 0.75753(11) 0.0320(7) Uani 1 1 d . A . O6 O 0.21979(19) 0.83427(16) 0.80976(11) 0.0408(8) Uani 1 1 d . A . O2' O 0.3851(4) 0.8137(3) 0.6869(2) 0.0454(16) Uani 0.65 1 d P A 2 P1 P -0.07341(7) 0.95603(5) 0.69949(4) 0.0240(2) Uani 1 1 d . . . P2 P -0.08628(6) 0.77944(5) 0.75535(4) 0.0234(2) Uani 1 1 d . . . P4 P 0.40616(7) 0.89829(5) 0.90483(4) 0.0276(2) Uani 1 1 d . . . P3 P 0.33321(7) 0.70588(5) 0.88331(4) 0.0257(2) Uani 1 1 d . . . P5 P -0.04568(7) 0.93058(5) 0.84760(4) 0.0250(2) Uani 1 1 d . . . S1 S 0.39664(6) 0.84577(6) 0.73057(4) 0.0345(3) Uani 1 1 d . . . S2 S 0.20168(6) 0.85315(5) 0.75994(4) 0.0248(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 0.02256(15) 0.02467(16) 0.02309(16) 0.00017(11) -0.00056(11) -0.00063(12) Ag2 0.03264(17) 0.02584(16) 0.02373(16) -0.00019(12) -0.00503(12) 0.00011(13) C1 0.028(2) 0.027(2) 0.0214(19) 0.0000(16) 0.0049(16) 0.0023(17) C2 0.032(2) 0.034(2) 0.027(2) -0.0008(17) 0.0034(17) 0.0043(19) C3 0.036(2) 0.039(3) 0.036(2) -0.005(2) 0.0012(19) -0.005(2) C4 0.047(3) 0.026(2) 0.039(3) -0.0060(19) 0.008(2) 0.001(2) C5 0.039(2) 0.028(2) 0.041(3) 0.0024(19) 0.010(2) 0.008(2) C6 0.036(2) 0.030(2) 0.033(2) 0.0012(18) 0.0020(18) 0.0033(19) C7 0.026(2) 0.027(2) 0.032(2) 0.0074(17) -0.0051(17) -0.0001(17) C8 0.030(2) 0.031(2) 0.049(3) 0.011(2) 0.004(2) 0.0008(19) C9 0.029(2) 0.039(3) 0.077(4) 0.025(3) 0.005(2) 0.003(2) C10 0.031(3) 0.069(4) 0.076(4) 0.028(3) -0.020(3) -0.011(3) C11 0.057(4) 0.071(4) 0.049(3) 0.005(3) -0.025(3) -0.024(3) C12 0.036(2) 0.053(3) 0.038(3) -0.001(2) -0.008(2) -0.004(2) C13 0.029(2) 0.0235(19) 0.024(2) -0.0004(16) -0.0008(16) -0.0029(17) C14 0.042(2) 0.029(2) 0.026(2) 0.0013(17) 0.0003(18) 0.0040(19) C15 0.065(3) 0.037(3) 0.024(2) 0.0014(19) 0.007(2) -0.003(2) C16 0.057(3) 0.042(3) 0.036(3) -0.008(2) 0.018(2) -0.018(3) C17 0.036(2) 0.041(3) 0.044(3) -0.014(2) 0.008(2) -0.002(2) C18 0.027(2) 0.029(2) 0.035(2) -0.0016(18) -0.0032(17) -0.0019(18) C19 0.0239(19) 0.0225(19) 0.031(2) 0.0000(16) 0.0000(16) -0.0009(17) C20 0.029(2) 0.025(2) 0.032(2) 0.0006(17) -0.0003(17) -0.0028(17) C21 0.039(2) 0.033(2) 0.036(2) -0.0019(19) 0.0098(19) -0.007(2) C22 0.031(2) 0.031(2) 0.056(3) -0.004(2) 0.013(2) -0.004(2) C23 0.026(2) 0.028(2) 0.053(3) -0.002(2) -0.001(2) -0.0004(18) C24 0.028(2) 0.024(2) 0.036(2) 0.0025(17) -0.0027(17) -0.0017(17) C25 0.029(2) 0.0206(19) 0.030(2) 0.0005(16) -0.0011(16) -0.0002(17) C26 0.032(2) 0.035(2) 0.035(2) -0.0061(19) -0.0017(18) -0.004(2) C27 0.044(3) 0.050(3) 0.037(3) -0.012(2) -0.008(2) -0.008(2) C28 0.053(3) 0.054(3) 0.024(2) -0.007(2) 0.002(2) 0.000(3) C29 0.047(3) 0.054(3) 0.030(2) -0.001(2) 0.011(2) -0.008(2) C30 0.034(2) 0.037(2) 0.033(2) -0.0009(19) 0.0028(18) -0.007(2) C31 0.027(2) 0.025(2) 0.025(2) 0.0003(16) 0.0024(16) 0.0004(17) C32 0.031(2) 0.029(2) 0.041(3) 0.0022(19) -0.0029(19) -0.0008(19) C33 0.046(3) 0.025(2) 0.049(3) 0.003(2) 0.006(2) -0.001(2) C34 0.053(3) 0.036(3) 0.040(3) 0.013(2) 0.009(2) 0.012(2) C35 0.038(3) 0.054(3) 0.040(3) 0.005(2) -0.006(2) 0.014(2) C36 0.031(2) 0.040(2) 0.031(2) -0.0008(19) -0.0017(18) 0.002(2) C37 0.0239(19) 0.030(2) 0.025(2) -0.0013(16) -0.0020(16) -0.0030(17) C38 0.036(2) 0.032(2) 0.033(2) 0.0007(18) -0.0051(18) -0.0025(19) C39 0.041(3) 0.047(3) 0.029(2) 0.000(2) -0.0104(19) -0.006(2) C40 0.037(2) 0.042(3) 0.034(2) -0.012(2) -0.0006(19) -0.006(2) C41 0.029(2) 0.030(2) 0.042(3) -0.0053(19) 0.0040(18) -0.0028(19) C42 0.034(2) 0.025(2) 0.031(2) -0.0004(17) -0.0043(18) -0.0001(18) C43 0.030(2) 0.0193(18) 0.028(2) -0.0005(15) -0.0041(16) -0.0002(17) C44 0.035(2) 0.032(2) 0.031(2) 0.0015(18) -0.0004(18) -0.0010(19) C45 0.034(2) 0.034(2) 0.045(3) -0.003(2) -0.004(2) -0.001(2) C46 0.035(2) 0.033(2) 0.050(3) -0.006(2) -0.018(2) 0.003(2) C47 0.051(3) 0.034(2) 0.029(2) -0.0001(19) -0.015(2) 0.007(2) C48 0.041(2) 0.031(2) 0.028(2) 0.0020(18) -0.0050(18) 0.005(2) C49 0.028(2) 0.032(2) 0.027(2) 0.0036(17) -0.0027(17) 0.0043(18) C50 0.041(3) 0.036(2) 0.036(2) 0.0025(19) 0.001(2) 0.001(2) C51 0.041(3) 0.046(3) 0.043(3) 0.013(2) 0.005(2) 0.001(2) C52 0.041(3) 0.061(3) 0.032(3) 0.014(2) 0.011(2) 0.011(3) C53 0.048(3) 0.056(3) 0.034(3) -0.005(2) 0.004(2) 0.013(3) C54 0.038(2) 0.038(2) 0.039(3) -0.004(2) 0.002(2) 0.002(2) C55 0.035(2) 0.026(2) 0.024(2) -0.0073(16) -0.0020(17) 0.0004(18) C56 0.044(3) 0.027(2) 0.038(2) -0.0006(19) -0.010(2) -0.004(2) C57 0.054(3) 0.032(2) 0.042(3) 0.004(2) -0.013(2) 0.005(2) C58 0.039(3) 0.047(3) 0.041(3) -0.002(2) -0.012(2) 0.007(2) C59 0.037(3) 0.045(3) 0.045(3) -0.001(2) -0.006(2) -0.006(2) C60 0.032(2) 0.031(2) 0.034(2) 0.0004(18) 0.0010(18) -0.0038(19) C61 0.044(2) 0.0203(19) 0.030(2) 0.0008(16) 0.0019(18) 0.0042(19) C62 0.053(3) 0.040(3) 0.033(2) -0.004(2) 0.007(2) -0.009(2) C63 0.089(4) 0.044(3) 0.031(3) -0.001(2) 0.017(3) 0.000(3) C64 0.073(4) 0.046(3) 0.052(3) 0.004(3) 0.029(3) 0.013(3) C65 0.042(3) 0.063(4) 0.072(4) 0.000(3) 0.016(3) 0.015(3) C66 0.041(3) 0.052(3) 0.045(3) 0.000(2) 0.005(2) 0.013(2) C67 0.026(2) 0.033(2) 0.032(2) 0.0059(18) -0.0050(17) -0.0007(18) C68 0.034(2) 0.047(3) 0.031(2) 0.005(2) -0.0031(18) -0.005(2) C69 0.044(3) 0.066(4) 0.045(3) 0.022(3) -0.003(2) -0.011(3) C70 0.046(3) 0.042(3) 0.081(4) 0.030(3) 0.000(3) -0.003(3) C71 0.048(3) 0.032(3) 0.076(4) 0.004(3) 0.005(3) 0.000(2) C72 0.051(3) 0.030(2) 0.040(3) -0.0013(19) 0.001(2) 0.000(2) C73 0.031(2) 0.030(2) 0.0210(19) -0.0013(16) 0.0015(16) 0.0046(18) C74 0.030(2) 0.035(2) 0.031(2) -0.0027(18) -0.0024(17) 0.0031(19) C75 0.027(2) 0.053(3) 0.038(3) -0.001(2) -0.0005(19) 0.008(2) C76 0.040(3) 0.053(3) 0.032(2) -0.003(2) -0.002(2) 0.020(2) C77 0.056(3) 0.035(2) 0.034(2) 0.002(2) 0.007(2) 0.014(2) C78 0.037(2) 0.032(2) 0.030(2) -0.0020(18) 0.0066(18) 0.002(2) C79 0.032(2) 0.033(2) 0.029(2) -0.0068(18) -0.0046(17) 0.0002(19) C80 0.050(3) 0.055(3) 0.033(3) -0.012(2) -0.004(2) -0.007(3) C81 0.078(4) 0.073(4) 0.038(3) -0.019(3) -0.007(3) -0.021(3) C82 0.079(4) 0.077(4) 0.054(4) -0.018(3) -0.016(3) -0.035(4) C83 0.048(3) 0.068(4) 0.051(3) -0.006(3) -0.007(2) -0.027(3) C84 0.035(2) 0.046(3) 0.037(3) -0.004(2) -0.0070(19) -0.007(2) C85 0.031(2) 0.030(2) 0.023(2) -0.0035(16) -0.0026(16) 0.0004(18) C86 0.041(3) 0.051(3) 0.032(2) 0.009(2) 0.006(2) 0.012(2) C87 0.056(3) 0.066(4) 0.041(3) 0.019(3) 0.012(2) 0.010(3) C88 0.062(3) 0.049(3) 0.041(3) 0.019(2) 0.002(2) 0.009(3) C89 0.053(3) 0.044(3) 0.033(2) 0.007(2) -0.005(2) 0.015(2) C90 0.036(2) 0.042(3) 0.028(2) -0.0030(19) -0.0034(18) 0.006(2) C91 0.021(2) 0.043(3) 0.036(2) 0.0111(19) 0.0030(17) -0.0009(19) C92 0.054(3) 0.074(4) 0.050(3) -0.023(3) -0.005(3) -0.004(3) C93 0.048(3) 0.084(4) 0.042(3) -0.004(3) 0.007(2) -0.010(3) C94 0.188(10) 0.082(5) 0.058(4) 0.009(4) 0.023(5) 0.049(6) C95 0.058(4) 0.053(3) 0.084(5) -0.007(3) 0.026(3) -0.010(3) Cl1 0.0931(12) 0.0580(8) 0.0523(8) -0.0076(7) -0.0180(8) 0.0091(8) Cl2 0.206(3) 0.0705(11) 0.0559(10) 0.0025(8) -0.0003(13) -0.0524(14) Cl3 0.0496(10) 0.246(3) 0.0803(13) -0.0570(17) -0.0067(9) 0.0087(14) Cl4 0.0848(14) 0.238(3) 0.0712(13) -0.0626(17) -0.0230(11) 0.0425(17) Cl5 0.1023(15) 0.1102(16) 0.0959(15) 0.0178(12) 0.0345(12) 0.0166(13) Cl6 0.1075(17) 0.0899(15) 0.148(2) 0.0061(14) 0.0415(15) 0.0009(13) Cl7 0.0483(7) 0.0615(9) 0.0702(9) 0.0016(7) 0.0096(7) -0.0091(7) Cl8 0.0620(10) 0.1319(17) 0.0658(10) -0.0214(10) 0.0279(8) -0.0205(10) O1 0.0271(19) 0.111(4) 0.141(5) 0.064(3) 0.027(2) 0.005(2) O2 0.042(7) 0.076(10) 0.072(10) -0.052(7) -0.017(7) 0.030(7) O3 0.0406(19) 0.098(3) 0.0356(19) 0.0220(19) 0.0129(15) 0.037(2) O4 0.0441(19) 0.0407(19) 0.055(2) -0.0142(16) -0.0018(16) -0.0060(16) O5 0.0202(14) 0.0372(16) 0.0386(17) 0.0053(13) 0.0012(12) 0.0068(13) O6 0.0291(16) 0.063(2) 0.0299(16) 0.0161(15) 0.0004(13) 0.0092(15) O2' 0.041(3) 0.063(4) 0.032(3) -0.016(3) -0.001(3) 0.011(3) P1 0.0241(5) 0.0255(5) 0.0225(5) 0.0033(4) -0.0004(4) 0.0019(4) P2 0.0229(5) 0.0228(5) 0.0244(5) -0.0006(4) -0.0006(4) -0.0013(4) P4 0.0356(6) 0.0244(5) 0.0227(5) -0.0006(4) -0.0019(4) -0.0012(5) P3 0.0296(5) 0.0242(5) 0.0231(5) 0.0009(4) -0.0029(4) 0.0006(4) P5 0.0250(5) 0.0271(5) 0.0230(5) -0.0032(4) -0.0014(4) 0.0006(4) S1 0.0210(5) 0.0593(7) 0.0233(5) -0.0022(5) 0.0015(4) 0.0074(5) S2 0.0189(4) 0.0299(5) 0.0256(5) 0.0028(4) -0.0007(4) 0.0012(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 O5 2.462(3) . ? Ag1 P5 2.5006(11) . ? Ag1 P1 2.5053(11) . ? Ag1 P2 2.5094(11) . ? Ag2 O3 2.365(3) . ? Ag2 P4 2.4370(11) . ? Ag2 P3 2.4370(11) . ? Ag2 O6 2.481(3) . ? C1 C6 1.390(6) . ? C1 C2 1.390(6) . ? C1 P1 1.830(4) . ? C2 C3 1.392(6) . ? C2 H2 0.9500 . ? C3 C4 1.379(6) . ? C3 H3 0.9500 . ? C4 C5 1.380(7) . ? C4 H4 0.9500 . ? C5 C6 1.393(6) . ? C5 H5 0.9500 . ? C6 H6 0.9500 . ? C7 C12 1.385(6) . ? C7 C8 1.403(6) . ? C7 P1 1.819(4) . ? C8 C9 1.384(7) . ? C8 H8 0.9500 . ? C9 C10 1.384(8) . ? C9 H9 0.9500 . ? C10 C11 1.378(9) . ? C10 H10 0.9500 . ? C11 C12 1.388(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C13 C18 1.384(6) . ? C13 C14 1.402(6) . ? C13 P1 1.820(4) . ? C14 C15 1.375(6) . ? C14 H14 0.9500 . ? C15 C16 1.373(7) . ? C15 H15 0.9500 . ? C16 C17 1.382(7) . ? C16 H16 0.9500 . ? C17 C18 1.388(6) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 C24 1.387(6) . ? C19 C20 1.399(6) . ? C19 P2 1.831(4) . ? C20 C21 1.391(6) . ? C20 H20 0.9500 . ? C21 C22 1.392(7) . ? C21 H21 0.9500 . ? C22 C23 1.380(7) . ? C22 H22 0.9500 . ? C23 C24 1.398(6) . ? C23 H23 0.9500 . ? C24 H24 0.9500 . ? C25 C30 1.393(6) . ? C25 C26 1.396(6) . ? C25 P2 1.826(4) . ? C26 C27 1.388(6) . ? C26 H26 0.9500 . ? C27 C28 1.372(7) . ? C27 H27 0.9500 . ? C28 C29 1.381(7) . ? C28 H28 0.9500 . ? C29 C30 1.385(6) . ? C29 H29 0.9500 . ? C30 H30 0.9500 . ? C31 C32 1.380(6) . ? C31 C36 1.386(6) . ? C31 P2 1.837(4) . ? C32 C33 1.388(6) . ? C32 H32 0.9500 . ? C33 C34 1.373(7) . ? C33 H33 0.9500 . ? C34 C35 1.373(7) . ? C34 H34 0.9500 . ? C35 C36 1.388(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C38 1.387(6) . ? C37 C42 1.393(6) . ? C37 P3 1.822(4) . ? C38 C39 1.388(6) . ? C38 H38 0.9500 . ? C39 C40 1.378(6) . ? C39 H39 0.9500 . ? C40 C41 1.384(6) . ? C40 H40 0.9500 . ? C41 C42 1.386(6) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C44 1.388(6) . ? C43 C48 1.397(6) . ? C43 P3 1.826(4) . ? C44 C45 1.390(6) . ? C44 H44 0.9500 . ? C45 C46 1.379(7) . ? C45 H45 0.9500 . ? C46 C47 1.382(7) . ? C46 H46 0.9500 . ? C47 C48 1.386(6) . ? C47 H47 0.9500 . ? C48 H48 0.9500 . ? C49 C50 1.387(6) . ? C49 C54 1.400(6) . ? C49 P3 1.823(4) . ? C50 C51 1.401(6) . ? C50 H50 0.9500 . ? C51 C52 1.369(7) . ? C51 H51 0.9500 . ? C52 C53 1.378(7) . ? C52 H52 0.9500 . ? C53 C54 1.388(7) . ? C53 H53 0.9500 . ? C54 H54 0.9500 . ? C55 C60 1.377(6) . ? C55 C56 1.402(6) . ? C55 P4 1.824(4) . ? C56 C57 1.376(6) . ? C56 H56 0.9500 . ? C57 C58 1.379(7) . ? C57 H57 0.9500 . ? C58 C59 1.378(7) . ? C58 H58 0.9500 . ? C59 C60 1.391(6) . ? C59 H59 0.9500 . ? C60 H60 0.9500 . ? C61 C66 1.389(7) . ? C61 C62 1.398(6) . ? C61 P4 1.825(4) . ? C62 C63 1.383(7) . ? C62 H62 0.9500 . ? C63 C64 1.381(8) . ? C63 H63 0.9500 . ? C64 C65 1.368(8) . ? C64 H64 0.9500 . ? C65 C66 1.387(7) . ? C65 H65 0.9500 . ? C66 H66 0.9500 . ? C67 C68 1.388(6) . ? C67 C72 1.395(6) . ? C67 P4 1.822(4) . ? C68 C69 1.389(7) . ? C68 H68 0.9500 . ? C69 C70 1.365(8) . ? C69 H69 0.9500 . ? C70 C71 1.376(8) . ? C70 H70 0.9500 . ? C71 C72 1.381(7) . ? C71 H71 0.9500 . ? C72 H72 0.9500 . ? C73 C78 1.390(6) . ? C73 C74 1.391(6) . ? C73 P5 1.834(4) . ? C74 C75 1.385(6) . ? C74 H74 0.9500 . ? C75 C76 1.381(7) . ? C75 H75 0.9500 . ? C76 C77 1.386(7) . ? C76 H76 0.9500 . ? C77 C78 1.386(6) . ? C77 H77 0.9500 . ? C78 H78 0.9500 . ? C79 C84 1.388(6) . ? C79 C80 1.396(6) . ? C79 P5 1.820(4) . ? C80 C81 1.378(7) . ? C80 H80 0.9500 . ? C81 C82 1.372(9) . ? C81 H81 0.9500 . ? C82 C83 1.392(8) . ? C82 H82 0.9500 . ? C83 C84 1.393(6) . ? C83 H83 0.9500 . ? C84 H84 0.9500 . ? C85 C90 1.390(6) . ? C85 C86 1.392(6) . ? C85 P5 1.826(4) . ? C86 C87 1.402(7) . ? C86 H86 0.9500 . ? C87 C88 1.377(7) . ? C87 H87 0.9500 . ? C88 C89 1.374(7) . ? C88 H88 0.9500 . ? C89 C90 1.382(6) . ? C89 H89 0.9500 . ? C90 H90 0.9500 . ? C91 S2 1.787(4) . ? C91 S1 1.796(4) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 Cl2 1.717(6) . ? C92 Cl1 1.749(6) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 Cl4 1.702(6) . ? C93 Cl3 1.722(6) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 Cl5 1.687(8) . ? C94 Cl6 1.724(8) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 Cl7 1.731(6) . ? C95 Cl8 1.753(6) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? O1 S1 1.447(4) . ? O2 S1 1.599(13) . ? O3 S1 1.419(3) . ? O4 S2 1.434(3) . ? O5 S2 1.465(3) . ? O6 S2 1.445(3) . ? O2' S1 1.389(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Ag1 P5 99.69(8) . . ? O5 Ag1 P1 98.83(7) . . ? P5 Ag1 P1 109.85(4) . . ? O5 Ag1 P2 122.58(7) . . ? P5 Ag1 P2 113.25(4) . . ? P1 Ag1 P2 111.18(4) . . ? O3 Ag2 P4 109.48(11) . . ? O3 Ag2 P3 113.19(11) . . ? P4 Ag2 P3 127.45(4) . . ? O3 Ag2 O6 81.49(11) . . ? P4 Ag2 O6 112.51(9) . . ? P3 Ag2 O6 102.92(8) . . ? C6 C1 C2 118.9(4) . . ? C6 C1 P1 125.6(3) . . ? C2 C1 P1 115.4(3) . . ? C1 C2 C3 120.6(4) . . ? C1 C2 H2 119.7 . . ? C3 C2 H2 119.7 . . ? C4 C3 C2 119.7(4) . . ? C4 C3 H3 120.1 . . ? C2 C3 H3 120.1 . . ? C3 C4 C5 120.3(4) . . ? C3 C4 H4 119.9 . . ? C5 C4 H4 119.9 . . ? C4 C5 C6 120.0(4) . . ? C4 C5 H5 120.0 . . ? C6 C5 H5 120.0 . . ? C1 C6 C5 120.3(4) . . ? C1 C6 H6 119.9 . . ? C5 C6 H6 119.9 . . ? C12 C7 C8 119.0(4) . . ? C12 C7 P1 121.0(3) . . ? C8 C7 P1 119.4(3) . . ? C9 C8 C7 120.3(5) . . ? C9 C8 H8 119.8 . . ? C7 C8 H8 119.8 . . ? C10 C9 C8 120.0(5) . . ? C10 C9 H9 120.0 . . ? C8 C9 H9 120.0 . . ? C11 C10 C9 120.0(5) . . ? C11 C10 H10 120.0 . . ? C9 C10 H10 120.0 . . ? C10 C11 C12 120.4(5) . . ? C10 C11 H11 119.8 . . ? C12 C11 H11 119.8 . . ? C7 C12 C11 120.3(5) . . ? C7 C12 H12 119.9 . . ? C11 C12 H12 119.9 . . ? C18 C13 C14 118.9(4) . . ? C18 C13 P1 119.7(3) . . ? C14 C13 P1 121.2(3) . . ? C15 C14 C13 120.2(4) . . ? C15 C14 H14 119.9 . . ? C13 C14 H14 119.9 . . ? C16 C15 C14 120.7(4) . . ? C16 C15 H15 119.7 . . ? C14 C15 H15 119.7 . . ? C15 C16 C17 119.8(4) . . ? C15 C16 H16 120.1 . . ? C17 C16 H16 120.1 . . ? C16 C17 C18 120.2(4) . . ? C16 C17 H17 119.9 . . ? C18 C17 H17 119.9 . . ? C13 C18 C17 120.2(4) . . ? C13 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C24 C19 C20 118.6(4) . . ? C24 C19 P2 122.8(3) . . ? C20 C19 P2 118.3(3) . . ? C21 C20 C19 120.8(4) . . ? C21 C20 H20 119.6 . . ? C19 C20 H20 119.6 . . ? C22 C21 C20 120.0(4) . . ? C22 C21 H21 120.0 . . ? C20 C21 H21 120.0 . . ? C23 C22 C21 119.7(4) . . ? C23 C22 H22 120.1 . . ? C21 C22 H22 120.1 . . ? C22 C23 C24 120.2(4) . . ? C22 C23 H23 119.9 . . ? C24 C23 H23 119.9 . . ? C19 C24 C23 120.7(4) . . ? C19 C24 H24 119.6 . . ? C23 C24 H24 119.6 . . ? C30 C25 C26 118.4(4) . . ? C30 C25 P2 115.8(3) . . ? C26 C25 P2 125.8(3) . . ? C27 C26 C25 119.9(4) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 121.1(4) . . ? C28 C27 H27 119.5 . . ? C26 C27 H27 119.5 . . ? C27 C28 C29 119.6(4) . . ? C27 C28 H28 120.2 . . ? C29 C28 H28 120.2 . . ? C28 C29 C30 120.0(4) . . ? C28 C29 H29 120.0 . . ? C30 C29 H29 120.0 . . ? C29 C30 C25 121.1(4) . . ? C29 C30 H30 119.5 . . ? C25 C30 H30 119.5 . . ? C32 C31 C36 119.7(4) . . ? C32 C31 P2 119.5(3) . . ? C36 C31 P2 120.8(3) . . ? C31 C32 C33 120.6(4) . . ? C31 C32 H32 119.7 . . ? C33 C32 H32 119.7 . . ? C34 C33 C32 119.8(4) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C35 C34 C33 119.7(4) . . ? C35 C34 H34 120.1 . . ? C33 C34 H34 120.1 . . ? C34 C35 C36 121.1(4) . . ? C34 C35 H35 119.4 . . ? C36 C35 H35 119.4 . . ? C31 C36 C35 119.0(4) . . ? C31 C36 H36 120.5 . . ? C35 C36 H36 120.5 . . ? C38 C37 C42 119.6(4) . . ? C38 C37 P3 117.0(3) . . ? C42 C37 P3 123.3(3) . . ? C39 C38 C37 120.2(4) . . ? C39 C38 H38 119.9 . . ? C37 C38 H38 119.9 . . ? C40 C39 C38 120.2(4) . . ? C40 C39 H39 119.9 . . ? C38 C39 H39 119.9 . . ? C39 C40 C41 119.7(4) . . ? C39 C40 H40 120.1 . . ? C41 C40 H40 120.1 . . ? C40 C41 C42 120.6(4) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C41 C42 C37 119.6(4) . . ? C41 C42 H42 120.2 . . ? C37 C42 H42 120.2 . . ? C44 C43 C48 118.8(4) . . ? C44 C43 P3 118.0(3) . . ? C48 C43 P3 122.9(3) . . ? C43 C44 C45 120.8(4) . . ? C43 C44 H44 119.6 . . ? C45 C44 H44 119.6 . . ? C46 C45 C44 120.0(4) . . ? C46 C45 H45 120.0 . . ? C44 C45 H45 120.0 . . ? C45 C46 C47 119.7(4) . . ? C45 C46 H46 120.2 . . ? C47 C46 H46 120.2 . . ? C46 C47 C48 120.7(4) . . ? C46 C47 H47 119.7 . . ? C48 C47 H47 119.7 . . ? C47 C48 C43 120.0(4) . . ? C47 C48 H48 120.0 . . ? C43 C48 H48 120.0 . . ? C50 C49 C54 118.7(4) . . ? C50 C49 P3 123.4(3) . . ? C54 C49 P3 117.8(3) . . ? C49 C50 C51 119.9(4) . . ? C49 C50 H50 120.1 . . ? C51 C50 H50 120.1 . . ? C52 C51 C50 120.7(5) . . ? C52 C51 H51 119.7 . . ? C50 C51 H51 119.7 . . ? C51 C52 C53 120.1(4) . . ? C51 C52 H52 120.0 . . ? C53 C52 H52 120.0 . . ? C52 C53 C54 120.0(5) . . ? C52 C53 H53 120.0 . . ? C54 C53 H53 120.0 . . ? C53 C54 C49 120.6(5) . . ? C53 C54 H54 119.7 . . ? C49 C54 H54 119.7 . . ? C60 C55 C56 118.6(4) . . ? C60 C55 P4 124.2(3) . . ? C56 C55 P4 117.1(3) . . ? C57 C56 C55 120.9(4) . . ? C57 C56 H56 119.6 . . ? C55 C56 H56 119.6 . . ? C56 C57 C58 120.0(4) . . ? C56 C57 H57 120.0 . . ? C58 C57 H57 120.0 . . ? C59 C58 C57 119.8(4) . . ? C59 C58 H58 120.1 . . ? C57 C58 H58 120.1 . . ? C58 C59 C60 120.4(4) . . ? C58 C59 H59 119.8 . . ? C60 C59 H59 119.8 . . ? C55 C60 C59 120.4(4) . . ? C55 C60 H60 119.8 . . ? C59 C60 H60 119.8 . . ? C66 C61 C62 118.9(4) . . ? C66 C61 P4 117.6(3) . . ? C62 C61 P4 123.3(4) . . ? C63 C62 C61 119.9(5) . . ? C63 C62 H62 120.1 . . ? C61 C62 H62 120.1 . . ? C64 C63 C62 120.5(5) . . ? C64 C63 H63 119.7 . . ? C62 C63 H63 119.7 . . ? C65 C64 C63 119.9(5) . . ? C65 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? C64 C65 C66 120.4(5) . . ? C64 C65 H65 119.8 . . ? C66 C65 H65 119.8 . . ? C65 C66 C61 120.3(5) . . ? C65 C66 H66 119.8 . . ? C61 C66 H66 119.8 . . ? C68 C67 C72 119.6(4) . . ? C68 C67 P4 118.1(3) . . ? C72 C67 P4 122.3(3) . . ? C67 C68 C69 119.8(5) . . ? C67 C68 H68 120.1 . . ? C69 C68 H68 120.1 . . ? C70 C69 C68 120.6(5) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C69 C70 C71 119.8(5) . . ? C69 C70 H70 120.1 . . ? C71 C70 H70 120.1 . . ? C70 C71 C72 121.0(5) . . ? C70 C71 H71 119.5 . . ? C72 C71 H71 119.5 . . ? C71 C72 C67 119.3(5) . . ? C71 C72 H72 120.3 . . ? C67 C72 H72 120.3 . . ? C78 C73 C74 119.1(4) . . ? C78 C73 P5 119.5(3) . . ? C74 C73 P5 120.6(3) . . ? C75 C74 C73 120.4(4) . . ? C75 C74 H74 119.8 . . ? C73 C74 H74 119.8 . . ? C76 C75 C74 120.5(4) . . ? C76 C75 H75 119.7 . . ? C74 C75 H75 119.7 . . ? C75 C76 C77 119.2(4) . . ? C75 C76 H76 120.4 . . ? C77 C76 H76 120.4 . . ? C76 C77 C78 120.8(4) . . ? C76 C77 H77 119.6 . . ? C78 C77 H77 119.6 . . ? C77 C78 C73 120.0(4) . . ? C77 C78 H78 120.0 . . ? C73 C78 H78 120.0 . . ? C84 C79 C80 119.1(4) . . ? C84 C79 P5 119.3(3) . . ? C80 C79 P5 121.7(4) . . ? C81 C80 C79 120.7(5) . . ? C81 C80 H80 119.7 . . ? C79 C80 H80 119.7 . . ? C82 C81 C80 120.0(5) . . ? C82 C81 H81 120.0 . . ? C80 C81 H81 120.0 . . ? C81 C82 C83 120.5(5) . . ? C81 C82 H82 119.8 . . ? C83 C82 H82 119.8 . . ? C82 C83 C84 119.5(5) . . ? C82 C83 H83 120.2 . . ? C84 C83 H83 120.2 . . ? C79 C84 C83 120.2(5) . . ? C79 C84 H84 119.9 . . ? C83 C84 H84 119.9 . . ? C90 C85 C86 119.3(4) . . ? C90 C85 P5 115.1(3) . . ? C86 C85 P5 125.6(3) . . ? C85 C86 C87 119.0(5) . . ? C85 C86 H86 120.5 . . ? C87 C86 H86 120.5 . . ? C88 C87 C86 121.0(5) . . ? C88 C87 H87 119.5 . . ? C86 C87 H87 119.5 . . ? C89 C88 C87 119.8(5) . . ? C89 C88 H88 120.1 . . ? C87 C88 H88 120.1 . . ? C88 C89 C90 120.1(5) . . ? C88 C89 H89 119.9 . . ? C90 C89 H89 119.9 . . ? C89 C90 C85 120.9(4) . . ? C89 C90 H90 119.6 . . ? C85 C90 H90 119.6 . . ? S2 C91 S1 120.0(3) . . ? S2 C91 H91A 107.3 . . ? S1 C91 H91A 107.3 . . ? S2 C91 H91B 107.3 . . ? S1 C91 H91B 107.3 . . ? H91A C91 H91B 106.9 . . ? Cl2 C92 Cl1 111.8(3) . . ? Cl2 C92 H92A 109.2 . . ? Cl1 C92 H92A 109.2 . . ? Cl2 C92 H92B 109.2 . . ? Cl1 C92 H92B 109.2 . . ? H92A C92 H92B 107.9 . . ? Cl4 C93 Cl3 111.6(3) . . ? Cl4 C93 H93A 109.3 . . ? Cl3 C93 H93A 109.3 . . ? Cl4 C93 H93B 109.3 . . ? Cl3 C93 H93B 109.3 . . ? H93A C93 H93B 108.0 . . ? Cl5 C94 Cl6 115.1(4) . . ? Cl5 C94 H94A 108.5 . . ? Cl6 C94 H94A 108.5 . . ? Cl5 C94 H94B 108.5 . . ? Cl6 C94 H94B 108.5 . . ? H94A C94 H94B 107.5 . . ? Cl7 C95 Cl8 112.1(3) . . ? Cl7 C95 H95A 109.2 . . ? Cl8 C95 H95A 109.2 . . ? Cl7 C95 H95B 109.2 . . ? Cl8 C95 H95B 109.2 . . ? H95A C95 H95B 107.9 . . ? S1 O3 Ag2 138.99(19) . . ? S2 O5 Ag1 122.12(17) . . ? S2 O6 Ag2 133.65(18) . . ? C7 P1 C13 104.29(19) . . ? C7 P1 C1 106.04(19) . . ? C13 P1 C1 101.11(18) . . ? C7 P1 Ag1 113.74(13) . . ? C13 P1 Ag1 116.19(13) . . ? C1 P1 Ag1 114.08(13) . . ? C25 P2 C19 107.78(19) . . ? C25 P2 C31 100.55(18) . . ? C19 P2 C31 101.05(18) . . ? C25 P2 Ag1 109.85(13) . . ? C19 P2 Ag1 106.05(13) . . ? C31 P2 Ag1 129.90(13) . . ? C67 P4 C55 103.77(19) . . ? C67 P4 C61 105.49(19) . . ? C55 P4 C61 103.4(2) . . ? C67 P4 Ag2 121.69(14) . . ? C55 P4 Ag2 113.78(13) . . ? C61 P4 Ag2 107.01(14) . . ? C37 P3 C49 105.68(19) . . ? C37 P3 C43 105.94(18) . . ? C49 P3 C43 102.27(19) . . ? C37 P3 Ag2 114.86(14) . . ? C49 P3 Ag2 115.91(14) . . ? C43 P3 Ag2 111.01(13) . . ? C79 P5 C85 102.37(19) . . ? C79 P5 C73 103.78(19) . . ? C85 P5 C73 108.05(19) . . ? C79 P5 Ag1 124.46(15) . . ? C85 P5 Ag1 108.53(13) . . ? C73 P5 Ag1 108.67(13) . . ? O2' S1 O3 124.3(3) . . ? O2' S1 O1 104.5(4) . . ? O3 S1 O1 111.1(3) . . ? O2' S1 O2 34.7(5) . . ? O3 S1 O2 91.7(6) . . ? O1 S1 O2 133.7(6) . . ? O2' S1 C91 104.9(3) . . ? O3 S1 C91 107.4(2) . . ? O1 S1 C91 102.4(2) . . ? O2 S1 C91 108.4(5) . . ? O4 S2 O6 114.0(2) . . ? O4 S2 O5 112.49(19) . . ? O6 S2 O5 112.16(18) . . ? O4 S2 C91 108.1(2) . . ? O6 S2 C91 106.8(2) . . ? O5 S2 C91 102.28(19) . . ? 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 C6 C1 C2 C3 -2.7(6) . . . . ? P1 C1 C2 C3 174.4(3) . . . . ? C1 C2 C3 C4 2.8(7) . . . . ? C2 C3 C4 C5 -0.8(7) . . . . ? C3 C4 C5 C6 -1.3(7) . . . . ? C2 C1 C6 C5 0.6(6) . . . . ? P1 C1 C6 C5 -176.1(3) . . . . ? C4 C5 C6 C1 1.4(7) . . . . ? C12 C7 C8 C9 -1.8(6) . . . . ? P1 C7 C8 C9 -172.7(3) . . . . ? C7 C8 C9 C10 1.3(7) . . . . ? C8 C9 C10 C11 -0.3(8) . . . . ? C9 C10 C11 C12 -0.1(8) . . . . ? C8 C7 C12 C11 1.3(7) . . . . ? P1 C7 C12 C11 172.1(4) . . . . ? C10 C11 C12 C7 -0.4(8) . . . . ? C18 C13 C14 C15 -0.4(6) . . . . ? P1 C13 C14 C15 175.7(3) . . . . ? C13 C14 C15 C16 0.1(7) . . . . ? C14 C15 C16 C17 -0.2(7) . . . . ? C15 C16 C17 C18 0.5(7) . . . . ? C14 C13 C18 C17 0.7(6) . . . . ? P1 C13 C18 C17 -175.5(3) . . . . ? C16 C17 C18 C13 -0.8(7) . . . . ? C24 C19 C20 C21 0.6(6) . . . . ? P2 C19 C20 C21 174.5(3) . . . . ? C19 C20 C21 C22 0.7(6) . . . . ? C20 C21 C22 C23 -1.0(7) . . . . ? C21 C22 C23 C24 0.1(7) . . . . ? C20 C19 C24 C23 -1.5(6) . . . . ? P2 C19 C24 C23 -175.1(3) . . . . ? C22 C23 C24 C19 1.2(6) . . . . ? C30 C25 C26 C27 0.1(6) . . . . ? P2 C25 C26 C27 -176.4(4) . . . . ? C25 C26 C27 C28 -0.5(7) . . . . ? C26 C27 C28 C29 0.9(8) . . . . ? C27 C28 C29 C30 -1.0(8) . . . . ? C28 C29 C30 C25 0.6(7) . . . . ? C26 C25 C30 C29 -0.2(7) . . . . ? P2 C25 C30 C29 176.7(4) . . . . ? C36 C31 C32 C33 1.8(7) . . . . ? P2 C31 C32 C33 -178.6(3) . . . . ? C31 C32 C33 C34 -0.4(7) . . . . ? C32 C33 C34 C35 -1.3(7) . . . . ? C33 C34 C35 C36 1.5(8) . . . . ? C32 C31 C36 C35 -1.5(6) . . . . ? P2 C31 C36 C35 178.9(3) . . . . ? C34 C35 C36 C31 -0.1(7) . . . . ? C42 C37 C38 C39 1.9(6) . . . . ? P3 C37 C38 C39 -175.6(4) . . . . ? C37 C38 C39 C40 -0.3(7) . . . . ? C38 C39 C40 C41 -1.8(7) . . . . ? C39 C40 C41 C42 2.3(7) . . . . ? C40 C41 C42 C37 -0.7(6) . . . . ? C38 C37 C42 C41 -1.4(6) . . . . ? P3 C37 C42 C41 175.9(3) . . . . ? C48 C43 C44 C45 -0.4(6) . . . . ? P3 C43 C44 C45 172.8(3) . . . . ? C43 C44 C45 C46 0.2(7) . . . . ? C44 C45 C46 C47 -0.7(7) . . . . ? C45 C46 C47 C48 1.5(7) . . . . ? C46 C47 C48 C43 -1.8(7) . . . . ? C44 C43 C48 C47 1.2(6) . . . . ? P3 C43 C48 C47 -171.7(3) . . . . ? C54 C49 C50 C51 -0.5(6) . . . . ? P3 C49 C50 C51 175.0(3) . . . . ? C49 C50 C51 C52 -0.8(7) . . . . ? C50 C51 C52 C53 0.8(7) . . . . ? C51 C52 C53 C54 0.5(7) . . . . ? C52 C53 C54 C49 -1.7(7) . . . . ? C50 C49 C54 C53 1.7(7) . . . . ? P3 C49 C54 C53 -174.0(4) . . . . ? C60 C55 C56 C57 1.5(7) . . . . ? P4 C55 C56 C57 -176.3(4) . . . . ? C55 C56 C57 C58 -0.4(8) . . . . ? C56 C57 C58 C59 -1.3(8) . . . . ? C57 C58 C59 C60 1.8(8) . . . . ? C56 C55 C60 C59 -0.9(6) . . . . ? P4 C55 C60 C59 176.7(4) . . . . ? C58 C59 C60 C55 -0.7(7) . . . . ? C66 C61 C62 C63 0.3(7) . . . . ? P4 C61 C62 C63 -174.8(4) . . . . ? C61 C62 C63 C64 -0.5(8) . . . . ? C62 C63 C64 C65 0.0(8) . . . . ? C63 C64 C65 C66 0.6(9) . . . . ? C64 C65 C66 C61 -0.8(8) . . . . ? C62 C61 C66 C65 0.3(7) . . . . ? P4 C61 C66 C65 175.7(4) . . . . ? C72 C67 C68 C69 -0.7(7) . . . . ? P4 C67 C68 C69 -178.6(4) . . . . ? C67 C68 C69 C70 0.9(7) . . . . ? C68 C69 C70 C71 -0.3(8) . . . . ? C69 C70 C71 C72 -0.4(8) . . . . ? C70 C71 C72 C67 0.5(8) . . . . ? C68 C67 C72 C71 0.0(7) . . . . ? P4 C67 C72 C71 177.8(4) . . . . ? C78 C73 C74 C75 -0.4(6) . . . . ? P5 C73 C74 C75 -170.9(3) . . . . ? C73 C74 C75 C76 1.3(7) . . . . ? C74 C75 C76 C77 -1.0(7) . . . . ? C75 C76 C77 C78 -0.2(7) . . . . ? C76 C77 C78 C73 1.1(7) . . . . ? C74 C73 C78 C77 -0.8(6) . . . . ? P5 C73 C78 C77 169.8(3) . . . . ? C84 C79 C80 C81 0.3(8) . . . . ? P5 C79 C80 C81 179.9(4) . . . . ? C79 C80 C81 C82 -0.1(9) . . . . ? C80 C81 C82 C83 -0.6(10) . . . . ? C81 C82 C83 C84 1.2(10) . . . . ? C80 C79 C84 C83 0.3(7) . . . . ? P5 C79 C84 C83 -179.3(4) . . . . ? C82 C83 C84 C79 -1.0(8) . . . . ? C90 C85 C86 C87 -1.4(7) . . . . ? P5 C85 C86 C87 177.4(4) . . . . ? C85 C86 C87 C88 1.3(8) . . . . ? C86 C87 C88 C89 -0.4(9) . . . . ? C87 C88 C89 C90 -0.5(8) . . . . ? C88 C89 C90 C85 0.5(7) . . . . ? C86 C85 C90 C89 0.5(7) . . . . ? P5 C85 C90 C89 -178.4(4) . . . . ? P4 Ag2 O3 S1 -86.2(4) . . . . ? P3 Ag2 O3 S1 125.3(4) . . . . ? O6 Ag2 O3 S1 24.8(4) . . . . ? P5 Ag1 O5 S2 109.43(18) . . . . ? P1 Ag1 O5 S2 -138.54(18) . . . . ? P2 Ag1 O5 S2 -16.3(2) . . . . ? O3 Ag2 O6 S2 -10.1(3) . . . . ? P4 Ag2 O6 S2 97.6(3) . . . . ? P3 Ag2 O6 S2 -122.1(3) . . . . ? C12 C7 P1 C13 32.4(4) . . . . ? C8 C7 P1 C13 -156.9(3) . . . . ? C12 C7 P1 C1 138.6(4) . . . . ? C8 C7 P1 C1 -50.6(4) . . . . ? C12 C7 P1 Ag1 -95.2(4) . . . . ? C8 C7 P1 Ag1 75.6(3) . . . . ? C18 C13 P1 C7 -129.3(3) . . . . ? C14 C13 P1 C7 54.6(4) . . . . ? C18 C13 P1 C1 120.8(3) . . . . ? C14 C13 P1 C1 -55.3(4) . . . . ? C18 C13 P1 Ag1 -3.2(4) . . . . ? C14 C13 P1 Ag1 -179.3(3) . . . . ? C6 C1 P1 C7 -15.0(4) . . . . ? C2 C1 P1 C7 168.2(3) . . . . ? C6 C1 P1 C13 93.6(4) . . . . ? C2 C1 P1 C13 -83.3(3) . . . . ? C6 C1 P1 Ag1 -141.0(3) . . . . ? C2 C1 P1 Ag1 42.2(3) . . . . ? O5 Ag1 P1 C7 160.29(17) . . . . ? P5 Ag1 P1 C7 -95.99(16) . . . . ? P2 Ag1 P1 C7 30.15(16) . . . . ? O5 Ag1 P1 C13 39.17(16) . . . . ? P5 Ag1 P1 C13 142.89(14) . . . . ? P2 Ag1 P1 C13 -90.97(15) . . . . ? O5 Ag1 P1 C1 -77.89(16) . . . . ? P5 Ag1 P1 C1 25.83(15) . . . . ? P2 Ag1 P1 C1 151.97(14) . . . . ? C30 C25 P2 C19 160.2(3) . . . . ? C26 C25 P2 C19 -23.2(4) . . . . ? C30 C25 P2 C31 -94.5(3) . . . . ? C26 C25 P2 C31 82.1(4) . . . . ? C30 C25 P2 Ag1 45.0(3) . . . . ? C26 C25 P2 Ag1 -138.3(3) . . . . ? C24 C19 P2 C25 -36.6(4) . . . . ? C20 C19 P2 C25 149.8(3) . . . . ? C24 C19 P2 C31 -141.6(3) . . . . ? C20 C19 P2 C31 44.8(3) . . . . ? C24 C19 P2 Ag1 81.0(3) . . . . ? C20 C19 P2 Ag1 -92.6(3) . . . . ? C32 C31 P2 C25 -65.8(4) . . . . ? C36 C31 P2 C25 113.8(4) . . . . ? C32 C31 P2 C19 44.9(4) . . . . ? C36 C31 P2 C19 -135.5(3) . . . . ? C32 C31 P2 Ag1 166.9(3) . . . . ? C36 C31 P2 Ag1 -13.5(4) . . . . ? O5 Ag1 P2 C25 -79.26(16) . . . . ? P5 Ag1 P2 C25 161.27(14) . . . . ? P1 Ag1 P2 C25 37.03(15) . . . . ? O5 Ag1 P2 C19 164.52(15) . . . . ? P5 Ag1 P2 C19 45.06(14) . . . . ? P1 Ag1 P2 C19 -79.18(14) . . . . ? O5 Ag1 P2 C31 44.49(19) . . . . ? P5 Ag1 P2 C31 -74.97(17) . . . . ? P1 Ag1 P2 C31 160.79(17) . . . . ? C68 C67 P4 C55 102.8(3) . . . . ? C72 C67 P4 C55 -75.0(4) . . . . ? C68 C67 P4 C61 -148.8(3) . . . . ? C72 C67 P4 C61 33.4(4) . . . . ? C68 C67 P4 Ag2 -26.9(4) . . . . ? C72 C67 P4 Ag2 155.3(3) . . . . ? C60 C55 P4 C67 6.7(4) . . . . ? C56 C55 P4 C67 -175.7(3) . . . . ? C60 C55 P4 C61 -103.3(4) . . . . ? C56 C55 P4 C61 74.3(4) . . . . ? C60 C55 P4 Ag2 141.0(3) . . . . ? C56 C55 P4 Ag2 -41.4(4) . . . . ? C66 C61 P4 C67 89.4(4) . . . . ? C62 C61 P4 C67 -95.4(4) . . . . ? C66 C61 P4 C55 -161.9(4) . . . . ? C62 C61 P4 C55 13.3(4) . . . . ? C66 C61 P4 Ag2 -41.5(4) . . . . ? C62 C61 P4 Ag2 133.7(3) . . . . ? O3 Ag2 P4 C67 36.03(19) . . . . ? P3 Ag2 P4 C67 178.88(16) . . . . ? O6 Ag2 P4 C67 -52.64(18) . . . . ? O3 Ag2 P4 C55 -89.27(17) . . . . ? P3 Ag2 P4 C55 53.58(16) . . . . ? O6 Ag2 P4 C55 -177.94(17) . . . . ? O3 Ag2 P4 C61 157.17(16) . . . . ? P3 Ag2 P4 C61 -59.98(15) . . . . ? O6 Ag2 P4 C61 68.50(16) . . . . ? C38 C37 P3 C49 104.3(3) . . . . ? C42 C37 P3 C49 -73.1(4) . . . . ? C38 C37 P3 C43 -147.7(3) . . . . ? C42 C37 P3 C43 34.9(4) . . . . ? C38 C37 P3 Ag2 -24.8(4) . . . . ? C42 C37 P3 Ag2 157.8(3) . . . . ? C50 C49 P3 C37 23.0(4) . . . . ? C54 C49 P3 C37 -161.5(3) . . . . ? C50 C49 P3 C43 -87.7(4) . . . . ? C54 C49 P3 C43 87.8(4) . . . . ? C50 C49 P3 Ag2 151.4(3) . . . . ? C54 C49 P3 Ag2 -33.1(4) . . . . ? C44 C43 P3 C37 62.5(4) . . . . ? C48 C43 P3 C37 -124.6(4) . . . . ? C44 C43 P3 C49 172.9(3) . . . . ? C48 C43 P3 C49 -14.1(4) . . . . ? C44 C43 P3 Ag2 -62.9(3) . . . . ? C48 C43 P3 Ag2 110.1(3) . . . . ? O3 Ag2 P3 C37 -29.68(17) . . . . ? P4 Ag2 P3 C37 -171.41(14) . . . . ? O6 Ag2 P3 C37 56.48(16) . . . . ? O3 Ag2 P3 C49 -153.47(17) . . . . ? P4 Ag2 P3 C49 64.80(16) . . . . ? O6 Ag2 P3 C49 -67.31(17) . . . . ? O3 Ag2 P3 C43 90.45(17) . . . . ? P4 Ag2 P3 C43 -51.27(15) . . . . ? O6 Ag2 P3 C43 176.62(16) . . . . ? C84 C79 P5 C85 118.7(4) . . . . ? C80 C79 P5 C85 -60.9(4) . . . . ? C84 C79 P5 C73 -129.0(4) . . . . ? C80 C79 P5 C73 51.4(4) . . . . ? C84 C79 P5 Ag1 -4.4(4) . . . . ? C80 C79 P5 Ag1 176.1(3) . . . . ? C90 C85 P5 C79 -89.7(3) . . . . ? C86 C85 P5 C79 91.4(4) . . . . ? C90 C85 P5 C73 161.1(3) . . . . ? C86 C85 P5 C73 -17.7(4) . . . . ? C90 C85 P5 Ag1 43.5(3) . . . . ? C86 C85 P5 Ag1 -135.4(4) . . . . ? C78 C73 P5 C79 34.1(4) . . . . ? C74 C73 P5 C79 -155.5(3) . . . . ? C78 C73 P5 C85 142.3(3) . . . . ? C74 C73 P5 C85 -47.3(4) . . . . ? C78 C73 P5 Ag1 -100.2(3) . . . . ? C74 C73 P5 Ag1 70.3(3) . . . . ? O5 Ag1 P5 C79 17.50(19) . . . . ? P1 Ag1 P5 C79 -85.63(18) . . . . ? P2 Ag1 P5 C79 149.41(17) . . . . ? O5 Ag1 P5 C85 -102.77(16) . . . . ? P1 Ag1 P5 C85 154.10(14) . . . . ? P2 Ag1 P5 C85 29.14(15) . . . . ? O5 Ag1 P5 C73 139.96(16) . . . . ? P1 Ag1 P5 C73 36.83(15) . . . . ? P2 Ag1 P5 C73 -88.13(15) . . . . ? Ag2 O3 S1 O2' -121.5(5) . . . . ? Ag2 O3 S1 O1 112.5(4) . . . . ? Ag2 O3 S1 O2 -108.7(6) . . . . ? Ag2 O3 S1 C91 1.2(5) . . . . ? S2 C91 S1 O2' 78.8(4) . . . . ? S2 C91 S1 O3 -55.2(4) . . . . ? S2 C91 S1 O1 -172.3(3) . . . . ? S2 C91 S1 O2 42.7(7) . . . . ? Ag2 O6 S2 O4 95.8(3) . . . . ? Ag2 O6 S2 O5 -134.9(2) . . . . ? Ag2 O6 S2 C91 -23.6(3) . . . . ? Ag1 O5 S2 O4 50.6(3) . . . . ? Ag1 O5 S2 O6 -79.5(2) . . . . ? Ag1 O5 S2 C91 166.4(2) . . . . ? S1 C91 S2 O4 -58.0(3) . . . . ? S1 C91 S2 O6 65.2(3) . . . . ? S1 C91 S2 O5 -176.9(3) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.674 _refine_diff_density_min -1.078 _refine_diff_density_rms 0.087 # Attachment '- shelxl-2f.cif' data_2f _database_code_depnum_ccdc_archive 'CCDC 805895' #TrackingRef '- shelxl-2f.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C26 H64 Ag4 O24 P4 S4' _chemical_formula_weight 1444.37 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 12.475(3) _cell_length_b 15.116(3) _cell_length_c 16.300(3) _cell_angle_alpha 64.90(3) _cell_angle_beta 67.97(3) _cell_angle_gamma 74.61(3) _cell_volume 2559.5(12) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 11741 _cell_measurement_theta_min 2.6060 _cell_measurement_theta_max 29.1051 _exptl_crystal_description Block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.874 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1448 _exptl_absorpt_coefficient_mu 1.870 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.7062 _exptl_absorpt_correction_T_max 0.7062 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 SMART Apex CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 17793 _diffrn_reflns_av_R_equivalents 0.0169 _diffrn_reflns_av_sigmaI/netI 0.0303 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -13 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 3.13 _diffrn_reflns_theta_max 25.35 _reflns_number_total 9148 _reflns_number_gt 7818 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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. All the non-hydrogen atoms were refined using the anisotropic model. Hydrogen atoms of hydrocarbon groups were placed in positions calculated based on the stereochemical properties of corresponding carbon atoms. During the refinement, C10/C22/C25/C26 atoms are found disordered in two positions. The restraint command 'ISOR' was employed to restrain C10, C10', C22, C22', C25, C25', C26 and C26' atoms so as to avoid the ADP and NPD problems. ; _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^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 9148 _refine_ls_number_parameters 609 _refine_ls_number_restraints 96 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.0221 _refine_ls_wR_factor_ref 0.0545 _refine_ls_wR_factor_gt 0.0531 _refine_ls_goodness_of_fit_ref 1.012 _refine_ls_restrained_S_all 1.013 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag -0.240239(14) 1.057767(14) 0.099848(14) 0.02640(6) Uani 1 1 d . . . Ag2 Ag -0.086984(17) 0.900741(14) 0.351195(14) 0.02762(6) Uani 1 1 d . B . Ag3 Ag 0.046466(17) 0.545242(14) 0.285132(15) 0.02869(6) Uani 1 1 d . . . Ag4 Ag 0.227079(15) 0.746803(15) 0.238177(15) 0.02945(6) Uani 1 1 d . . . C1 C -0.01210(19) 0.83014(17) 0.11257(18) 0.0203(5) Uani 1 1 d . . . H1A H -0.0547 0.8623 0.0663 0.024 Uiso 1 1 calc R . . H1B H -0.0665 0.7960 0.1724 0.024 Uiso 1 1 calc R . . C2 C -0.12649(19) 0.63197(17) 0.47853(18) 0.0216(5) Uani 1 1 d . . . H2A H -0.1280 0.5615 0.5025 0.026 Uiso 1 1 calc R . . H2B H -0.1740 0.6548 0.5301 0.026 Uiso 1 1 calc R . . C3 C -0.6149(2) 0.9906(2) 0.1708(2) 0.0411(8) Uani 1 1 d . . . H3A H -0.6621 1.0471 0.1861 0.049 Uiso 1 1 calc R . . H3B H -0.6298 0.9321 0.2279 0.049 Uiso 1 1 calc R . . C4 C -0.6450(2) 0.9811(3) 0.0959(2) 0.0468(8) Uani 1 1 d . . . H4A H -0.6326 1.0402 0.0405 0.070 Uiso 1 1 calc R . . H4B H -0.7253 0.9709 0.1183 0.070 Uiso 1 1 calc R . . H4C H -0.5965 0.9260 0.0802 0.070 Uiso 1 1 calc R . . C5 C -0.5423(4) 1.2585(3) 0.0140(3) 0.0847(14) Uani 1 1 d . . . H5A H -0.5159 1.2030 -0.0057 0.127 Uiso 1 1 calc R . . H5B H -0.5228 1.3176 -0.0402 0.127 Uiso 1 1 calc R . . H5C H -0.6253 1.2632 0.0427 0.127 Uiso 1 1 calc R . . C6 C -0.4854(3) 1.2461(2) 0.0836(2) 0.0468(8) Uani 1 1 d . . . H6A H -0.4015 1.2401 0.0550 0.056 Uiso 1 1 calc R . . H6B H -0.5089 1.3039 0.1010 0.056 Uiso 1 1 calc R . . C7 C -0.4444(2) 0.9068(2) 0.3371(2) 0.0334(7) Uani 1 1 d . . . H7A H -0.3610 0.8954 0.3081 0.040 Uiso 1 1 calc R . . H7B H -0.4814 0.8611 0.3323 0.040 Uiso 1 1 calc R . . C8 C -0.4699(3) 0.8918(2) 0.4388(2) 0.0458(8) Uani 1 1 d . . . H8A H -0.4303 0.9355 0.4430 0.069 Uiso 1 1 calc R . . H8B H -0.4435 0.8249 0.4726 0.069 Uiso 1 1 calc R . . H8C H -0.5524 0.9054 0.4664 0.069 Uiso 1 1 calc R . . C9 C -0.3092(3) 1.1353(3) 0.3094(3) 0.0567(10) Uani 1 1 d . . . H9A H -0.2715 1.0931 0.2725 0.068 Uiso 1 1 calc R A 1 H9B H -0.3894 1.1219 0.3419 0.068 Uiso 1 1 calc R A 1 C10 C -0.3077(6) 1.2359(5) 0.2468(5) 0.0569(17) Uani 0.67 1 d PU B 1 H10A H -0.3418 1.2778 0.2832 0.085 Uiso 0.67 1 calc PR B 1 H10B H -0.3516 1.2496 0.2045 0.085 Uiso 0.67 1 calc PR B 1 H10C H -0.2286 1.2480 0.2106 0.085 Uiso 0.67 1 calc PR B 1 C10' C -0.3667(12) 1.2348(12) 0.2804(11) 0.068(4) Uani 0.33 1 d PU B 2 H10D H -0.3092 1.2797 0.2446 0.102 Uiso 0.33 1 calc PR B 2 H10E H -0.4163 1.2495 0.3357 0.102 Uiso 0.33 1 calc PR B 2 H10F H -0.4127 1.2416 0.2418 0.102 Uiso 0.33 1 calc PR B 2 C11 C -0.1162(2) 1.1249(2) 0.4885(2) 0.0335(7) Uani 1 1 d . . . H11A H -0.1486 1.1849 0.4465 0.040 Uiso 1 1 calc R . . H11B H -0.0416 1.1352 0.4864 0.040 Uiso 1 1 calc R . . C12 C -0.1966(2) 1.1006(2) 0.5871(2) 0.0397(7) Uani 1 1 d . . . H12A H -0.2720 1.0955 0.5878 0.060 Uiso 1 1 calc R . . H12B H -0.2033 1.1517 0.6097 0.060 Uiso 1 1 calc R . . H12C H -0.1664 1.0391 0.6275 0.060 Uiso 1 1 calc R . . C13 C 0.0609(2) 1.1190(2) 0.2178(2) 0.0386(7) Uani 1 1 d . . . H13A H 0.0730 1.0518 0.2207 0.046 Uiso 1 1 calc R . . H13B H 0.1209 1.1268 0.2376 0.046 Uiso 1 1 calc R . . C14 C 0.0689(3) 1.1881(2) 0.1194(2) 0.0545(9) Uani 1 1 d . . . H14A H 0.0070 1.1824 0.1012 0.082 Uiso 1 1 calc R . . H14B H 0.1426 1.1725 0.0773 0.082 Uiso 1 1 calc R . . H14C H 0.0623 1.2543 0.1159 0.082 Uiso 1 1 calc R . . C15 C 0.2187(3) 0.4708(2) 0.0603(2) 0.0443(8) Uani 1 1 d . . . H15A H 0.1460 0.5143 0.0688 0.053 Uiso 1 1 calc R . . H15B H 0.2153 0.4314 0.0276 0.053 Uiso 1 1 calc R . . C16 C 0.3177(3) 0.5294(3) 0.0035(3) 0.0713(12) Uani 1 1 d . . . H16A H 0.3203 0.5683 0.0363 0.107 Uiso 1 1 calc R . . H16B H 0.3076 0.5719 -0.0573 0.107 Uiso 1 1 calc R . . H16C H 0.3892 0.4858 -0.0052 0.107 Uiso 1 1 calc R . . C17 C 0.2227(3) 0.2194(2) 0.3238(2) 0.0436(8) Uani 1 1 d . . . H17A H 0.1574 0.1849 0.3415 0.052 Uiso 1 1 calc R . . H17B H 0.2722 0.2216 0.2609 0.052 Uiso 1 1 calc R . . C18 C 0.2892(3) 0.1678(2) 0.3926(2) 0.0534(9) Uani 1 1 d . . . H18A H 0.3536 0.2024 0.3746 0.080 Uiso 1 1 calc R . . H18B H 0.3180 0.1020 0.3933 0.080 Uiso 1 1 calc R . . H18C H 0.2394 0.1653 0.4547 0.080 Uiso 1 1 calc R . . C19 C -0.0851(2) 0.3836(2) 0.2632(2) 0.0436(8) Uani 1 1 d . . . H19A H -0.1036 0.4132 0.3101 0.052 Uiso 1 1 calc R . . H19B H -0.1246 0.3254 0.2926 0.052 Uiso 1 1 calc R . . C20 C -0.1266(3) 0.4550(3) 0.1811(3) 0.0715(13) Uani 1 1 d . . . H20A H -0.0901 0.5138 0.1538 0.107 Uiso 1 1 calc R . . H20B H -0.2097 0.4712 0.2025 0.107 Uiso 1 1 calc R . . H20C H -0.1069 0.4262 0.1342 0.107 Uiso 1 1 calc R . . C21 C 0.3733(3) 0.5042(3) 0.3042(4) 0.0746(14) Uani 1 1 d . . . H21A H 0.3303 0.4763 0.3709 0.090 Uiso 1 1 calc R C 1 H21B H 0.3167 0.5406 0.2701 0.090 Uiso 1 1 calc R C 1 C22 C 0.4316(7) 0.4291(5) 0.2738(7) 0.091(3) Uani 0.67 1 d PU D 1 H22A H 0.3769 0.3901 0.2809 0.136 Uiso 0.67 1 calc PR D 1 H22B H 0.4833 0.3887 0.3107 0.136 Uiso 0.67 1 calc PR D 1 H22C H 0.4759 0.4552 0.2081 0.136 Uiso 0.67 1 calc PR D 1 C22' C 0.4251(13) 0.4813(11) 0.2194(10) 0.067(4) Uani 0.33 1 d PU D 2 H22D H 0.5066 0.4589 0.2113 0.100 Uiso 0.33 1 calc PR D 2 H22E H 0.4155 0.5391 0.1655 0.100 Uiso 0.33 1 calc PR D 2 H22F H 0.3876 0.4304 0.2246 0.100 Uiso 0.33 1 calc PR D 2 C23 C 0.6249(2) 0.6963(2) 0.2251(2) 0.0459(8) Uani 1 1 d . . . H23A H 0.6284 0.7033 0.2806 0.055 Uiso 1 1 calc R . . H23B H 0.6416 0.6269 0.2342 0.055 Uiso 1 1 calc R . . C24 C 0.7104(3) 0.7508(3) 0.1406(3) 0.0698(12) Uani 1 1 d . . . H24A H 0.7093 0.7408 0.0865 0.105 Uiso 1 1 calc R . . H24B H 0.7865 0.7278 0.1487 0.105 Uiso 1 1 calc R . . H24C H 0.6917 0.8197 0.1307 0.105 Uiso 1 1 calc R . . C25 C 0.3404(5) 0.6285(5) 0.4726(4) 0.0554(15) Uani 0.60 1 d PU E 1 H25A H 0.3608 0.5597 0.4796 0.066 Uiso 0.60 1 calc PR E 1 H25B H 0.2562 0.6433 0.4879 0.066 Uiso 0.60 1 calc PR E 1 C26 C 0.3787(6) 0.6443(6) 0.5417(5) 0.0556(17) Uani 0.60 1 d PU E 1 H26A H 0.3426 0.6020 0.6051 0.083 Uiso 0.60 1 calc PR E 1 H26B H 0.3561 0.7117 0.5370 0.083 Uiso 0.60 1 calc PR E 1 H26C H 0.4619 0.6293 0.5273 0.083 Uiso 0.60 1 calc PR E 1 C25' C 0.4327(8) 0.6113(7) 0.4521(6) 0.056(2) Uani 0.40 1 d PU E 2 H25C H 0.5041 0.6299 0.4471 0.067 Uiso 0.40 1 calc PR E 2 H25D H 0.4539 0.5516 0.4380 0.067 Uiso 0.40 1 calc PR E 2 C26' C 0.3613(10) 0.5870(10) 0.5495(9) 0.072(3) Uani 0.40 1 d PU E 2 H26D H 0.4029 0.5347 0.5896 0.09(4) Uiso 0.40 1 calc PR E 2 H26E H 0.2907 0.5662 0.5571 0.142 Uiso 0.40 1 calc PR E 2 H26F H 0.3425 0.6439 0.5667 0.142 Uiso 0.40 1 calc PR E 2 O1 O -0.11710(13) 1.02704(12) -0.03961(12) 0.0228(4) Uani 1 1 d . . . O2 O -0.07397(13) 0.98730(12) 0.15210(12) 0.0233(4) Uani 1 1 d . . . O3 O 0.08139(13) 0.87469(12) 0.20720(12) 0.0222(4) Uani 1 1 d . . . O4 O -0.16654(15) 1.21068(13) 0.02051(13) 0.0336(5) Uani 1 1 d . . . O5 O -0.03343(15) 1.33121(13) -0.08397(14) 0.0343(5) Uani 1 1 d . . . O6 O 0.16665(16) 0.69793(14) 0.14237(15) 0.0370(5) Uani 1 1 d . . . O7 O -0.18242(14) 0.79279(12) 0.34659(14) 0.0306(4) Uani 1 1 d . . . O8 O -0.31239(14) 0.66753(14) 0.43368(14) 0.0349(5) Uani 1 1 d . . . O9 O -0.13186(15) 0.64256(13) 0.31553(13) 0.0327(4) Uani 1 1 d . . . O10 O 0.01804(15) 0.75596(12) 0.43055(14) 0.0290(4) Uani 1 1 d . . . O11 O 0.08522(14) 0.62855(13) 0.36404(13) 0.0317(5) Uani 1 1 d . . . O12 O 0.05799(14) 0.58686(12) 0.53049(13) 0.0291(4) Uani 1 1 d . . . O13 O -0.49125(13) 1.00288(14) 0.13594(13) 0.0301(4) Uani 1 1 d . . . O14 O -0.51600(14) 1.15998(13) 0.16782(14) 0.0330(5) Uani 1 1 d . . . O15 O -0.48943(13) 1.00785(12) 0.28871(12) 0.0256(4) Uani 1 1 d . . . O16 O -0.25069(16) 1.11242(14) 0.37854(15) 0.0393(5) Uani 1 1 d . B . O17 O -0.10051(16) 1.04352(13) 0.45762(13) 0.0328(4) Uani 1 1 d . B . O18 O -0.05247(17) 1.13848(13) 0.28055(14) 0.0429(5) Uani 1 1 d . B . O19 O 0.23493(15) 0.40695(14) 0.15240(14) 0.0360(5) Uani 1 1 d . . . O20 O 0.18032(15) 0.32012(12) 0.32360(13) 0.0297(4) Uani 1 1 d . . . O21 O 0.03985(15) 0.35581(14) 0.23166(15) 0.0378(5) Uani 1 1 d . . . O22 O 0.44217(18) 0.57206(16) 0.2939(2) 0.0626(8) Uani 1 1 d . D . O23 O 0.50841(14) 0.73505(14) 0.21373(15) 0.0377(5) Uani 1 1 d . . . O24 O 0.3889(2) 0.68461(17) 0.38120(17) 0.0613(7) Uani 1 1 d . . . P1 P -0.43949(5) 1.05514(5) 0.17619(5) 0.02292(15) Uani 1 1 d . . . P2 P -0.12258(6) 1.05396(5) 0.36524(5) 0.02508(15) Uani 1 1 d . . . P3 P 0.12736(5) 0.40430(5) 0.24546(5) 0.02454(15) Uani 1 1 d . . . P4 P 0.39718(5) 0.68296(5) 0.28361(5) 0.02766(16) Uani 1 1 d . D . S1 S 0.03294(5) 0.92320(4) 0.12724(4) 0.01739(13) Uani 1 1 d . . . S2 S -0.09838(5) 1.26055(4) -0.07595(5) 0.02158(14) Uani 1 1 d . . . S3 S -0.19385(5) 0.68796(4) 0.38628(5) 0.02186(14) Uani 1 1 d . . . S4 S 0.01987(5) 0.65267(4) 0.44921(4) 0.02039(14) 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 0.01511(10) 0.03588(12) 0.02617(12) -0.01258(9) -0.00188(8) -0.00418(8) Ag2 0.03842(12) 0.02016(11) 0.02399(12) -0.01059(9) -0.00635(9) -0.00334(8) Ag3 0.03589(12) 0.02150(11) 0.03104(13) -0.01316(9) -0.01196(9) 0.00165(8) Ag4 0.01919(10) 0.03532(12) 0.03315(13) -0.00854(10) -0.01233(9) -0.00244(8) C1 0.0182(12) 0.0215(13) 0.0201(14) -0.0051(11) -0.0052(10) -0.0059(10) C2 0.0233(12) 0.0206(13) 0.0193(14) -0.0060(11) -0.0052(11) -0.0042(10) C3 0.0218(14) 0.064(2) 0.0412(19) -0.0233(17) -0.0022(13) -0.0147(14) C4 0.0315(16) 0.070(2) 0.048(2) -0.0226(18) -0.0126(15) -0.0179(15) C5 0.160(4) 0.051(2) 0.054(3) -0.015(2) -0.063(3) 0.009(3) C6 0.0415(17) 0.0351(17) 0.051(2) -0.0066(16) -0.0149(16) 0.0017(14) C7 0.0307(15) 0.0321(16) 0.0303(17) -0.0095(13) -0.0091(12) 0.0038(12) C8 0.0483(18) 0.0458(19) 0.0302(18) -0.0092(15) -0.0115(14) 0.0060(14) C9 0.061(2) 0.060(2) 0.078(3) -0.040(2) -0.047(2) 0.0113(17) C10 0.066(4) 0.056(3) 0.055(4) -0.013(3) -0.039(3) 0.001(3) C10' 0.066(7) 0.074(7) 0.056(7) -0.010(6) -0.035(6) 0.005(6) C11 0.0502(17) 0.0284(15) 0.0306(17) -0.0152(13) -0.0159(14) -0.0050(13) C12 0.0380(16) 0.0493(19) 0.0379(19) -0.0261(16) -0.0053(14) -0.0064(14) C13 0.0405(16) 0.0419(18) 0.0366(19) -0.0172(15) -0.0055(14) -0.0142(13) C14 0.073(2) 0.053(2) 0.0292(19) -0.0134(16) -0.0043(17) -0.0144(18) C15 0.0531(19) 0.0389(18) 0.0271(18) -0.0104(14) -0.0078(15) 0.0068(14) C16 0.067(2) 0.053(2) 0.050(3) -0.0011(19) 0.0061(19) -0.0049(19) C17 0.0530(19) 0.0279(16) 0.049(2) -0.0187(15) -0.0208(16) 0.0131(13) C18 0.064(2) 0.0347(18) 0.044(2) -0.0110(16) -0.0167(17) 0.0164(15) C19 0.0342(16) 0.0428(18) 0.058(2) -0.0194(17) -0.0142(15) -0.0098(13) C20 0.056(2) 0.050(2) 0.101(4) -0.005(2) -0.045(2) -0.0036(17) C21 0.045(2) 0.054(2) 0.124(4) -0.042(3) -0.011(2) -0.0086(17) C22 0.082(4) 0.068(5) 0.143(7) -0.059(5) -0.032(5) -0.009(4) C22' 0.074(6) 0.077(8) 0.064(7) -0.036(6) -0.021(6) -0.014(6) C23 0.0200(14) 0.062(2) 0.054(2) -0.0161(18) -0.0161(14) -0.0024(14) C24 0.0305(17) 0.109(3) 0.055(3) -0.010(2) -0.0129(17) -0.0195(19) C25 0.038(3) 0.081(4) 0.045(3) -0.015(3) -0.011(3) -0.019(3) C26 0.048(3) 0.078(4) 0.033(3) -0.014(3) -0.014(3) -0.003(3) C25' 0.049(4) 0.072(5) 0.044(4) -0.018(4) -0.023(4) 0.003(4) C26' 0.069(5) 0.088(6) 0.047(5) -0.022(5) -0.015(4) -0.001(5) O1 0.0252(9) 0.0240(9) 0.0181(10) -0.0067(8) -0.0032(7) -0.0079(7) O2 0.0195(8) 0.0263(9) 0.0259(10) -0.0127(8) -0.0098(7) 0.0041(7) O3 0.0236(9) 0.0248(9) 0.0203(10) -0.0089(8) -0.0110(7) 0.0014(7) O4 0.0405(11) 0.0249(10) 0.0247(11) -0.0086(8) 0.0028(8) -0.0067(8) O5 0.0360(10) 0.0260(10) 0.0439(13) -0.0152(9) -0.0086(9) -0.0092(8) O6 0.0462(11) 0.0354(11) 0.0391(13) -0.0205(10) -0.0282(10) 0.0141(9) O7 0.0327(10) 0.0204(10) 0.0404(12) -0.0041(9) -0.0215(9) -0.0026(8) O8 0.0227(9) 0.0450(12) 0.0379(12) -0.0124(10) -0.0094(9) -0.0099(8) O9 0.0362(10) 0.0383(11) 0.0294(11) -0.0184(9) -0.0174(9) 0.0079(8) O10 0.0369(10) 0.0168(9) 0.0383(12) -0.0054(8) -0.0209(9) -0.0050(7) O11 0.0271(9) 0.0432(11) 0.0302(11) -0.0205(9) -0.0003(8) -0.0132(8) O12 0.0312(10) 0.0267(10) 0.0278(11) -0.0018(8) -0.0158(8) -0.0048(8) O13 0.0163(8) 0.0502(12) 0.0284(11) -0.0202(9) -0.0021(8) -0.0081(8) O14 0.0264(9) 0.0294(10) 0.0306(11) -0.0051(9) -0.0067(8) 0.0037(8) O15 0.0212(8) 0.0296(10) 0.0215(10) -0.0086(8) -0.0066(7) 0.0029(7) O16 0.0367(11) 0.0432(12) 0.0483(14) -0.0274(11) -0.0207(10) 0.0088(9) O17 0.0520(12) 0.0251(10) 0.0277(11) -0.0133(9) -0.0194(9) 0.0027(8) O18 0.0586(13) 0.0252(10) 0.0331(12) -0.0134(9) 0.0060(10) -0.0113(9) O19 0.0354(10) 0.0382(11) 0.0251(11) -0.0125(9) -0.0042(9) 0.0038(8) O20 0.0376(10) 0.0235(10) 0.0286(11) -0.0125(8) -0.0135(8) 0.0057(8) O21 0.0365(10) 0.0352(11) 0.0522(14) -0.0241(10) -0.0188(10) 0.0013(8) O22 0.0480(13) 0.0380(13) 0.125(2) -0.0401(14) -0.0498(15) 0.0124(10) O23 0.0183(9) 0.0460(12) 0.0414(13) -0.0088(10) -0.0103(8) -0.0027(8) O24 0.0814(17) 0.0605(15) 0.0340(14) -0.0202(12) -0.0263(12) 0.0218(13) P1 0.0154(3) 0.0300(4) 0.0218(4) -0.0099(3) -0.0044(3) -0.0013(3) P2 0.0325(4) 0.0215(3) 0.0224(4) -0.0111(3) -0.0076(3) -0.0009(3) P3 0.0269(3) 0.0231(4) 0.0244(4) -0.0116(3) -0.0075(3) 0.0003(3) P4 0.0210(3) 0.0304(4) 0.0338(4) -0.0126(3) -0.0124(3) 0.0009(3) S1 0.0168(3) 0.0199(3) 0.0158(3) -0.0068(3) -0.0055(2) -0.0012(2) S2 0.0254(3) 0.0188(3) 0.0209(3) -0.0073(3) -0.0078(3) -0.0022(2) S3 0.0203(3) 0.0211(3) 0.0241(4) -0.0075(3) -0.0082(3) -0.0015(2) S4 0.0234(3) 0.0191(3) 0.0198(3) -0.0058(3) -0.0081(3) -0.0040(2) _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 P1 2.3279(10) . ? Ag1 O2 2.3548(18) . ? Ag1 O4 2.3582(19) . ? Ag1 O1 2.3748(18) . ? Ag2 O7 2.2995(18) . ? Ag2 P2 2.3326(8) . ? Ag2 O10 2.351(2) . ? Ag2 O3 2.5928(19) . ? Ag3 O9 2.3265(19) . ? Ag3 P3 2.3480(9) . ? Ag3 O11 2.3743(18) . ? Ag4 O3 2.3001(18) . ? Ag4 P4 2.3385(10) . ? Ag4 O6 2.390(2) . ? Ag4 O11 2.526(2) . ? C1 S1 1.777(2) . ? C1 S2 1.791(2) 2_575 ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 S3 1.782(3) . ? C2 S4 1.784(2) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 O13 1.464(3) . ? C3 C4 1.473(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 H4A 0.9600 . ? C4 H4B 0.9600 . ? C4 H4C 0.9600 . ? C5 C6 1.477(5) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C6 O14 1.442(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 O15 1.458(3) . ? C7 C8 1.492(4) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 C10 1.428(7) . ? C9 O16 1.441(4) . ? C9 C10' 1.442(15) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C10' H10D 0.9600 . ? C10' H10E 0.9600 . ? C10' H10F 0.9600 . ? C11 O17 1.458(3) . ? C11 C12 1.486(4) . ? C11 H11A 0.9700 . ? C11 H11B 0.9700 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 O18 1.443(3) . ? C13 C14 1.479(4) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 O19 1.456(4) . ? C15 C16 1.481(4) . ? C15 H15A 0.9700 . ? C15 H15B 0.9700 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C18 1.472(4) . ? C17 O20 1.472(3) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 O21 1.451(3) . ? C19 C20 1.490(5) . ? C19 H19A 0.9700 . ? C19 H19B 0.9700 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 C22 1.354(8) . ? C21 O22 1.425(4) . ? C21 C22' 1.439(14) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? C22' H22D 0.9600 . ? C22' H22E 0.9600 . ? C22' H22F 0.9600 . ? C23 C24 1.454(4) . ? C23 O23 1.465(3) . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C24 H24A 0.9600 . ? C24 H24B 0.9600 . ? C24 H24C 0.9600 . ? C25 O24 1.353(6) . ? C25 C26 1.499(9) . ? C25 H25A 0.9700 . ? C25 H25B 0.9700 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C25' O24 1.388(9) . ? C25' C26' 1.437(14) . ? C25' H25C 0.9700 . ? C25' H25D 0.9700 . ? C26' H26D 0.9600 . ? C26' H26E 0.9600 . ? C26' H26F 0.9600 . ? O1 S1 1.4461(18) 2_575 ? O2 S1 1.4573(17) . ? O3 S1 1.4651(18) . ? O4 S2 1.4475(19) . ? O5 S2 1.4409(18) . ? O6 S2 1.457(2) 2_575 ? O7 S3 1.4598(18) . ? O8 S3 1.4361(18) . ? O9 S3 1.4558(19) . ? O10 S4 1.4540(18) . ? O11 S4 1.4654(19) . ? O12 S4 1.4403(19) . ? O13 P1 1.5810(19) . ? O14 P1 1.5976(19) . ? O15 P1 1.5905(19) . ? O16 P2 1.592(2) . ? O17 P2 1.567(2) . ? O18 P2 1.579(2) . ? O19 P3 1.598(2) . ? O20 P3 1.577(2) . ? O21 P3 1.5900(19) . ? O22 P4 1.577(2) . ? O23 P4 1.574(2) . ? O24 P4 1.566(3) . ? S1 O1 1.4461(18) 2_575 ? S2 O6 1.457(2) 2_575 ? S2 C1 1.791(2) 2_575 ? 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 P1 Ag1 O2 133.53(5) . . ? P1 Ag1 O4 118.80(6) . . ? O2 Ag1 O4 89.35(7) . . ? P1 Ag1 O1 132.14(5) . . ? O2 Ag1 O1 83.47(6) . . ? O4 Ag1 O1 83.80(7) . . ? O7 Ag2 P2 140.33(5) . . ? O7 Ag2 O10 83.65(6) . . ? P2 Ag2 O10 127.47(5) . . ? O7 Ag2 O3 88.48(6) . . ? P2 Ag2 O3 117.76(5) . . ? O10 Ag2 O3 80.09(7) . . ? O9 Ag3 P3 139.79(5) . . ? O9 Ag3 O11 80.17(7) . . ? P3 Ag3 O11 137.35(5) . . ? O3 Ag4 P4 149.51(5) . . ? O3 Ag4 O6 81.78(6) . . ? P4 Ag4 O6 126.34(5) . . ? O3 Ag4 O11 93.15(6) . . ? P4 Ag4 O11 102.96(6) . . ? O6 Ag4 O11 78.99(7) . . ? S1 C1 S2 117.78(13) . 2_575 ? S1 C1 H1A 107.9 . . ? S2 C1 H1A 107.9 2_575 . ? S1 C1 H1B 107.9 . . ? S2 C1 H1B 107.9 2_575 . ? H1A C1 H1B 107.2 . . ? S3 C2 S4 117.37(14) . . ? S3 C2 H2A 108.0 . . ? S4 C2 H2A 108.0 . . ? S3 C2 H2B 108.0 . . ? S4 C2 H2B 108.0 . . ? H2A C2 H2B 107.2 . . ? O13 C3 C4 108.3(2) . . ? O13 C3 H3A 110.0 . . ? C4 C3 H3A 110.0 . . ? O13 C3 H3B 110.0 . . ? C4 C3 H3B 110.0 . . ? H3A C3 H3B 108.4 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O14 C6 C5 111.2(3) . . ? O14 C6 H6A 109.4 . . ? C5 C6 H6A 109.4 . . ? O14 C6 H6B 109.4 . . ? C5 C6 H6B 109.4 . . ? H6A C6 H6B 108.0 . . ? O15 C7 C8 108.1(2) . . ? O15 C7 H7A 110.1 . . ? C8 C7 H7A 110.1 . . ? O15 C7 H7B 110.1 . . ? C8 C7 H7B 110.1 . . ? H7A C7 H7B 108.4 . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 O16 111.8(4) . . ? C10 C9 C10' 29.6(5) . . ? O16 C9 C10' 114.5(8) . . ? C10 C9 H9A 109.3 . . ? O16 C9 H9A 109.3 . . ? C10' C9 H9A 129.1 . . ? C10 C9 H9B 109.3 . . ? O16 C9 H9B 109.3 . . ? C10' C9 H9B 81.2 . . ? H9A C9 H9B 107.9 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? C9 C10' H10D 109.5 . . ? C9 C10' H10E 109.5 . . ? H10D C10' H10E 109.5 . . ? C9 C10' H10F 109.5 . . ? H10D C10' H10F 109.5 . . ? H10E C10' H10F 109.5 . . ? O17 C11 C12 108.8(2) . . ? O17 C11 H11A 109.9 . . ? C12 C11 H11A 109.9 . . ? O17 C11 H11B 109.9 . . ? C12 C11 H11B 109.9 . . ? H11A C11 H11B 108.3 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? O18 C13 C14 109.6(3) . . ? O18 C13 H13A 109.7 . . ? C14 C13 H13A 109.7 . . ? O18 C13 H13B 109.7 . . ? C14 C13 H13B 109.7 . . ? H13A C13 H13B 108.2 . . ? C13 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C13 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? O19 C15 C16 108.8(3) . . ? O19 C15 H15A 109.9 . . ? C16 C15 H15A 109.9 . . ? O19 C15 H15B 109.9 . . ? C16 C15 H15B 109.9 . . ? H15A C15 H15B 108.3 . . ? C15 C16 H16A 109.5 . . ? C15 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C15 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 O20 108.4(3) . . ? C18 C17 H17A 110.0 . . ? O20 C17 H17A 110.0 . . ? C18 C17 H17B 110.0 . . ? O20 C17 H17B 110.0 . . ? H17A C17 H17B 108.4 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? O21 C19 C20 110.3(3) . . ? O21 C19 H19A 109.6 . . ? C20 C19 H19A 109.6 . . ? O21 C19 H19B 109.6 . . ? C20 C19 H19B 109.6 . . ? H19A C19 H19B 108.1 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C22 C21 O22 116.4(4) . . ? C22 C21 C22' 38.2(6) . . ? O22 C21 C22' 105.1(6) . . ? C22 C21 H21A 108.2 . . ? O22 C21 H21A 108.2 . . ? C22' C21 H21A 141.9 . . ? C22 C21 H21B 108.2 . . ? O22 C21 H21B 108.2 . . ? C22' C21 H21B 78.7 . . ? H21A C21 H21B 107.3 . . ? C21 C22 H22A 109.5 . . ? C21 C22 H22B 109.5 . . ? C21 C22 H22C 109.5 . . ? C21 C22' H22D 109.5 . . ? C21 C22' H22E 109.5 . . ? H22D C22' H22E 109.5 . . ? C21 C22' H22F 109.5 . . ? H22D C22' H22F 109.5 . . ? H22E C22' H22F 109.5 . . ? C24 C23 O23 109.0(3) . . ? C24 C23 H23A 109.9 . . ? O23 C23 H23A 109.9 . . ? C24 C23 H23B 109.9 . . ? O23 C23 H23B 109.9 . . ? H23A C23 H23B 108.3 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? O24 C25 C26 113.2(5) . . ? O24 C25 H25A 108.9 . . ? C26 C25 H25A 108.9 . . ? O24 C25 H25B 108.9 . . ? C26 C25 H25B 108.9 . . ? H25A C25 H25B 107.8 . . ? C25 C26 H26A 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C25 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? O24 C25' C26' 119.3(8) . . ? O24 C25' H25C 107.5 . . ? C26' C25' H25C 107.5 . . ? O24 C25' H25D 107.5 . . ? C26' C25' H25D 107.5 . . ? H25C C25' H25D 107.0 . . ? C25' C26' H26D 109.5 . . ? C25' C26' H26E 109.5 . . ? H26D C26' H26E 109.5 . . ? C25' C26' H26F 109.5 . . ? H26D C26' H26F 109.5 . . ? H26E C26' H26F 109.5 . . ? S1 O1 Ag1 137.35(10) 2_575 . ? S1 O2 Ag1 136.45(11) . . ? S1 O3 Ag4 132.75(10) . . ? S1 O3 Ag2 104.73(8) . . ? Ag4 O3 Ag2 117.61(7) . . ? S2 O4 Ag1 133.58(11) . . ? S2 O6 Ag4 139.28(11) 2_575 . ? S3 O7 Ag2 140.41(11) . . ? S3 O9 Ag3 133.98(11) . . ? S4 O10 Ag2 132.41(11) . . ? S4 O11 Ag3 134.15(10) . . ? S4 O11 Ag4 115.11(10) . . ? Ag3 O11 Ag4 105.97(7) . . ? C3 O13 P1 122.07(17) . . ? C6 O14 P1 121.12(18) . . ? C7 O15 P1 118.58(16) . . ? C9 O16 P2 119.7(2) . . ? C11 O17 P2 124.70(17) . . ? C13 O18 P2 122.79(17) . . ? C15 O19 P3 118.16(17) . . ? C17 O20 P3 123.29(18) . . ? C19 O21 P3 120.81(18) . . ? C21 O22 P4 124.9(2) . . ? C23 O23 P4 122.90(19) . . ? C25 O24 C25' 45.6(4) . . ? C25 O24 P4 133.4(3) . . ? C25' O24 P4 127.8(4) . . ? O13 P1 O15 105.92(10) . . ? O13 P1 O14 107.15(11) . . ? O15 P1 O14 94.97(10) . . ? O13 P1 Ag1 109.89(7) . . ? O15 P1 Ag1 121.39(8) . . ? O14 P1 Ag1 115.91(8) . . ? O17 P2 O18 106.99(11) . . ? O17 P2 O16 100.44(11) . . ? O18 P2 O16 99.30(12) . . ? O17 P2 Ag2 110.52(8) . . ? O18 P2 Ag2 117.74(8) . . ? O16 P2 Ag2 119.78(8) . . ? O20 P3 O21 105.90(11) . . ? O20 P3 O19 99.99(11) . . ? O21 P3 O19 100.21(11) . . ? O20 P3 Ag3 111.53(8) . . ? O21 P3 Ag3 115.55(8) . . ? O19 P3 Ag3 121.52(8) . . ? O24 P4 O23 103.04(13) . . ? O24 P4 O22 103.71(14) . . ? O23 P4 O22 102.06(12) . . ? O24 P4 Ag4 115.41(10) . . ? O23 P4 Ag4 116.15(8) . . ? O22 P4 Ag4 114.66(9) . . ? O1 S1 O2 113.20(11) 2_575 . ? O1 S1 O3 112.56(10) 2_575 . ? O2 S1 O3 109.83(10) . . ? O1 S1 C1 108.79(11) 2_575 . ? O2 S1 C1 104.83(10) . . ? O3 S1 C1 107.17(11) . . ? O5 S2 O4 113.42(12) . . ? O5 S2 O6 112.31(12) . 2_575 ? O4 S2 O6 112.73(12) . 2_575 ? O5 S2 C1 103.83(11) . 2_575 ? O4 S2 C1 107.13(12) . 2_575 ? O6 S2 C1 106.63(12) 2_575 2_575 ? O8 S3 O9 113.30(12) . . ? O8 S3 O7 113.31(11) . . ? O9 S3 O7 111.18(12) . . ? O8 S3 C2 104.05(12) . . ? O9 S3 C2 107.53(11) . . ? O7 S3 C2 106.84(11) . . ? O12 S4 O10 113.17(11) . . ? O12 S4 O11 112.62(11) . . ? O10 S4 O11 111.44(12) . . ? O12 S4 C2 105.37(11) . . ? O10 S4 C2 107.64(11) . . ? O11 S4 C2 106.03(11) . . ? 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 P1 Ag1 O1 S1 127.11(13) . . . 2_575 ? O2 Ag1 O1 S1 -86.66(16) . . . 2_575 ? O4 Ag1 O1 S1 3.39(15) . . . 2_575 ? P1 Ag1 O2 S1 124.79(13) . . . . ? O4 Ag1 O2 S1 -104.39(15) . . . . ? O1 Ag1 O2 S1 -20.55(14) . . . . ? P4 Ag4 O3 S1 130.26(11) . . . . ? O6 Ag4 O3 S1 -28.94(13) . . . . ? O11 Ag4 O3 S1 -107.33(13) . . . . ? P4 Ag4 O3 Ag2 -78.80(11) . . . . ? O6 Ag4 O3 Ag2 122.00(8) . . . . ? O11 Ag4 O3 Ag2 43.61(8) . . . . ? O7 Ag2 O3 S1 70.15(9) . . . . ? P2 Ag2 O3 S1 -78.74(9) . . . . ? O10 Ag2 O3 S1 153.97(9) . . . . ? O7 Ag2 O3 Ag4 -88.21(8) . . . . ? P2 Ag2 O3 Ag4 122.90(6) . . . . ? O10 Ag2 O3 Ag4 -4.39(7) . . . . ? P1 Ag1 O4 S2 -124.13(14) . . . . ? O2 Ag1 O4 S2 94.63(16) . . . . ? O1 Ag1 O4 S2 11.14(16) . . . . ? O3 Ag4 O6 S2 15.75(18) . . . 2_575 ? P4 Ag4 O6 S2 -151.32(15) . . . 2_575 ? O11 Ag4 O6 S2 110.61(19) . . . 2_575 ? P2 Ag2 O7 S3 -134.91(14) . . . . ? O10 Ag2 O7 S3 10.64(18) . . . . ? O3 Ag2 O7 S3 90.84(18) . . . . ? P3 Ag3 O9 S3 136.95(12) . . . . ? O11 Ag3 O9 S3 -25.10(15) . . . . ? O7 Ag2 O10 S4 7.13(15) . . . . ? P2 Ag2 O10 S4 160.07(12) . . . . ? O3 Ag2 O10 S4 -82.43(15) . . . . ? O9 Ag3 O11 S4 44.07(16) . . . . ? P3 Ag3 O11 S4 -118.84(14) . . . . ? O9 Ag3 O11 Ag4 -109.17(8) . . . . ? P3 Ag3 O11 Ag4 87.92(9) . . . . ? O3 Ag4 O11 S4 -66.03(12) . . . . ? P4 Ag4 O11 S4 87.89(11) . . . . ? O6 Ag4 O11 S4 -147.03(12) . . . . ? O3 Ag4 O11 Ag3 93.07(8) . . . . ? P4 Ag4 O11 Ag3 -113.01(6) . . . . ? O6 Ag4 O11 Ag3 12.07(7) . . . . ? C4 C3 O13 P1 155.7(2) . . . . ? C5 C6 O14 P1 90.4(3) . . . . ? C8 C7 O15 P1 160.00(19) . . . . ? C10 C9 O16 P2 -102.7(4) . . . . ? C10' C9 O16 P2 -134.9(7) . . . . ? C12 C11 O17 P2 125.3(2) . . . . ? C14 C13 O18 P2 140.6(2) . . . . ? C16 C15 O19 P3 131.6(2) . . . . ? C18 C17 O20 P3 167.4(2) . . . . ? C20 C19 O21 P3 100.5(3) . . . . ? C22 C21 O22 P4 153.7(6) . . . . ? C22' C21 O22 P4 114.5(7) . . . . ? C24 C23 O23 P4 169.8(3) . . . . ? C26 C25 O24 C25' 61.9(7) . . . . ? C26 C25 O24 P4 166.7(4) . . . . ? C26' C25' O24 C25 -18.7(8) . . . . ? C26' C25' O24 P4 -135.9(8) . . . . ? C3 O13 P1 O15 47.2(2) . . . . ? C3 O13 P1 O14 -53.3(2) . . . . ? C3 O13 P1 Ag1 -179.99(19) . . . . ? C7 O15 P1 O13 71.94(19) . . . . ? C7 O15 P1 O14 -178.63(18) . . . . ? C7 O15 P1 Ag1 -54.1(2) . . . . ? C6 O14 P1 O13 -89.8(2) . . . . ? C6 O14 P1 O15 161.8(2) . . . . ? C6 O14 P1 Ag1 33.2(2) . . . . ? O2 Ag1 P1 O13 -116.75(10) . . . . ? O4 Ag1 P1 O13 122.97(10) . . . . ? O1 Ag1 P1 O13 13.63(10) . . . . ? O2 Ag1 P1 O15 7.48(11) . . . . ? O4 Ag1 P1 O15 -112.80(10) . . . . ? O1 Ag1 P1 O15 137.86(10) . . . . ? O2 Ag1 P1 O14 121.63(11) . . . . ? O4 Ag1 P1 O14 1.34(11) . . . . ? O1 Ag1 P1 O14 -108.00(11) . . . . ? C11 O17 P2 O18 51.5(2) . . . . ? C11 O17 P2 O16 -51.6(2) . . . . ? C11 O17 P2 Ag2 -179.10(17) . . . . ? C13 O18 P2 O17 98.0(2) . . . . ? C13 O18 P2 O16 -158.0(2) . . . . ? C13 O18 P2 Ag2 -27.1(3) . . . . ? C9 O16 P2 O17 -177.6(2) . . . . ? C9 O16 P2 O18 73.1(2) . . . . ? C9 O16 P2 Ag2 -56.5(2) . . . . ? O7 Ag2 P2 O17 117.60(11) . . . . ? O10 Ag2 P2 O17 -17.30(10) . . . . ? O3 Ag2 P2 O17 -116.41(9) . . . . ? O7 Ag2 P2 O18 -119.08(13) . . . . ? O10 Ag2 P2 O18 106.02(12) . . . . ? O3 Ag2 P2 O18 6.91(11) . . . . ? O7 Ag2 P2 O16 1.67(13) . . . . ? O10 Ag2 P2 O16 -133.22(11) . . . . ? O3 Ag2 P2 O16 127.67(11) . . . . ? C17 O20 P3 O21 45.2(2) . . . . ? C17 O20 P3 O19 -58.5(2) . . . . ? C17 O20 P3 Ag3 171.68(18) . . . . ? C19 O21 P3 O20 110.3(2) . . . . ? C19 O21 P3 O19 -146.1(2) . . . . ? C19 O21 P3 Ag3 -13.7(2) . . . . ? C15 O19 P3 O20 174.5(2) . . . . ? C15 O19 P3 O21 66.2(2) . . . . ? C15 O19 P3 Ag3 -62.5(2) . . . . ? O9 Ag3 P3 O20 -119.50(11) . . . . ? O11 Ag3 P3 O20 33.86(10) . . . . ? O9 Ag3 P3 O21 1.50(13) . . . . ? O11 Ag3 P3 O21 154.85(11) . . . . ? O9 Ag3 P3 O19 123.07(12) . . . . ? O11 Ag3 P3 O19 -83.57(12) . . . . ? C25 O24 P4 O23 -155.6(4) . . . . ? C25' O24 P4 O23 -94.6(5) . . . . ? C25 O24 P4 O22 -49.5(5) . . . . ? C25' O24 P4 O22 11.5(6) . . . . ? C25 O24 P4 Ag4 76.7(5) . . . . ? C25' O24 P4 Ag4 137.8(5) . . . . ? C23 O23 P4 O24 61.1(2) . . . . ? C23 O23 P4 O22 -46.2(3) . . . . ? C23 O23 P4 Ag4 -171.7(2) . . . . ? C21 O22 P4 O24 108.1(3) . . . . ? C21 O22 P4 O23 -145.1(3) . . . . ? C21 O22 P4 Ag4 -18.6(4) . . . . ? O3 Ag4 P4 O24 55.62(15) . . . . ? O6 Ag4 P4 O24 -150.25(12) . . . . ? O11 Ag4 P4 O24 -64.50(12) . . . . ? O3 Ag4 P4 O23 -65.15(14) . . . . ? O6 Ag4 P4 O23 88.99(11) . . . . ? O11 Ag4 P4 O23 174.74(10) . . . . ? O3 Ag4 P4 O22 176.07(14) . . . . ? O6 Ag4 P4 O22 -29.80(14) . . . . ? O11 Ag4 P4 O22 55.95(13) . . . . ? Ag1 O2 S1 O1 75.12(16) . . . 2_575 ? Ag1 O2 S1 O3 -158.14(12) . . . . ? Ag1 O2 S1 C1 -43.30(17) . . . . ? Ag4 O3 S1 O1 -64.23(15) . . . 2_575 ? Ag2 O3 S1 O1 142.19(8) . . . 2_575 ? Ag4 O3 S1 O2 168.67(11) . . . . ? Ag2 O3 S1 O2 15.09(10) . . . . ? Ag4 O3 S1 C1 55.33(15) . . . . ? Ag2 O3 S1 C1 -98.24(10) . . . . ? S2 C1 S1 O1 55.87(18) 2_575 . . 2_575 ? S2 C1 S1 O2 177.24(14) 2_575 . . . ? S2 C1 S1 O3 -66.08(17) 2_575 . . . ? Ag1 O4 S2 O5 -155.64(14) . . . . ? Ag1 O4 S2 O6 75.30(17) . . . 2_575 ? Ag1 O4 S2 C1 -41.69(19) . . . 2_575 ? Ag3 O9 S3 O8 -129.46(15) . . . . ? Ag3 O9 S3 O7 101.57(16) . . . . ? Ag3 O9 S3 C2 -15.05(18) . . . . ? Ag2 O7 S3 O8 125.04(17) . . . . ? Ag2 O7 S3 O9 -106.00(19) . . . . ? Ag2 O7 S3 C2 11.0(2) . . . . ? S4 C2 S3 O8 -173.64(14) . . . . ? S4 C2 S3 O9 65.92(17) . . . . ? S4 C2 S3 O7 -53.52(17) . . . . ? Ag2 O10 S4 O12 -155.99(13) . . . . ? Ag2 O10 S4 O11 75.88(17) . . . . ? Ag2 O10 S4 C2 -39.98(18) . . . . ? Ag3 O11 S4 O12 100.97(16) . . . . ? Ag4 O11 S4 O12 -107.58(11) . . . . ? Ag3 O11 S4 O10 -130.61(15) . . . . ? Ag4 O11 S4 O10 20.84(14) . . . . ? Ag3 O11 S4 C2 -13.77(19) . . . . ? Ag4 O11 S4 C2 137.68(11) . . . . ? S3 C2 S4 O12 -170.63(13) . . . . ? S3 C2 S4 O10 68.34(17) . . . . ? S3 C2 S4 O11 -51.03(17) . . . . ? _diffrn_measured_fraction_theta_max 0.977 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.977 _refine_diff_density_max 0.468 _refine_diff_density_min -0.372 _refine_diff_density_rms 0.072 #============================================================================== # Formatted by publCIF data_shelxl _database_code_depnum_ccdc_archive 'CCDC 805896' #TrackingRef '- shelxl-2c.cif' _audit_update_record ; 2011-06-11 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C81 H72 Ag2 Cl2 O6 P4 S2' _chemical_formula_weight 1616.05 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 '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 12.299(3) _cell_length_b 13.261(3) _cell_length_c 25.321(5) _cell_angle_alpha 99.86(3) _cell_angle_beta 97.83(3) _cell_angle_gamma 111.25(3) _cell_volume 3702.7(18) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 13686 _cell_measurement_theta_min 2.5085 _cell_measurement_theta_max 29.0398 _exptl_crystal_description Block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.449 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1652 _exptl_absorpt_coefficient_mu 0.797 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8569 _exptl_absorpt_correction_T_max 0.8569 _exptl_absorpt_process_details sadabs _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(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 SMART Apex CCD' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29033 _diffrn_reflns_av_R_equivalents 0.0482 _diffrn_reflns_av_sigmaI/netI 0.0768 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 25.35 _reflns_number_total 13301 _reflns_number_gt 10663 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _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. During the refinement, C81/Cl2 atoms are found disordered in two positions. SIMU restrain has been applied on the displacement parameters of C81/Cl2 and C81'/Cl2' atoms. The restraint command 'ISOR' was employed to restrain C81, C81', Cl2, Cl2', C46 and C58 atoms so as to avoid the ADP and NPD problems. In addition, the C-Cl bond lengths were constrained to be reasonable (SHELXL DFIX option): C81-Cl1; C81-Cl2; C81'-Cl1; C81'-Cl2'. The highest residual peak, 2.30 eA\^3, is close to C75, and no element is suitable for this residual peak. The six-ring in toluene was refined with using AFIX 66 (variable size). The atoms of the toluene exhibit large thermal parameters, suggesting that there may also be unresolved disorder of the molecule. Attempts to model this did not lead to an improvement in the agreement with the X-ray data and were abandoned. All the non-H atoms were refined anisotropically, the six-ring in toluene was just refined isotropically. ; _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^)+(0.0858P)^2^+7.7301P] 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 13301 _refine_ls_number_parameters 847 _refine_ls_number_restraints 76 _refine_ls_R_factor_all 0.0840 _refine_ls_R_factor_gt 0.0685 _refine_ls_wR_factor_ref 0.1878 _refine_ls_wR_factor_gt 0.1744 _refine_ls_goodness_of_fit_ref 1.067 _refine_ls_restrained_S_all 1.080 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.25206(4) 0.73211(3) 0.625034(15) 0.03018(14) Uani 1 1 d . . . Ag2 Ag 0.35737(4) 0.68322(4) 0.854282(17) 0.04039(16) Uani 1 1 d . . . C1 C 0.2191(5) 0.8070(5) 0.7613(2) 0.0395(15) Uani 1 1 d . . . H1A H 0.2059 0.8288 0.7977 0.047 Uiso 1 1 calc R . . H1B H 0.1820 0.8406 0.7373 0.047 Uiso 1 1 calc R . . C2 C 0.3499(5) 0.5048(5) 0.6062(2) 0.0308(12) Uani 1 1 d . . . C3 C 0.3307(5) 0.5043(5) 0.6594(2) 0.0386(14) Uani 1 1 d . . . H3 H 0.3100 0.5593 0.6779 0.046 Uiso 1 1 calc R . . C4 C 0.3419(6) 0.4237(5) 0.6847(3) 0.0463(16) Uani 1 1 d . . . H4 H 0.3310 0.4251 0.7204 0.056 Uiso 1 1 calc R . . C5 C 0.3699(6) 0.3402(5) 0.6564(3) 0.0491(17) Uani 1 1 d . . . H5 H 0.3783 0.2858 0.6734 0.059 Uiso 1 1 calc R . . C6 C 0.3850(6) 0.3372(5) 0.6039(3) 0.0460(16) Uani 1 1 d . . . H6 H 0.4021 0.2799 0.5851 0.055 Uiso 1 1 calc R . . C7 C 0.3751(6) 0.4195(5) 0.5780(3) 0.0404(14) Uani 1 1 d . . . H7 H 0.3853 0.4171 0.5422 0.049 Uiso 1 1 calc R . . C8 C 0.5018(5) 0.7103(5) 0.5821(2) 0.0307(12) Uani 1 1 d . . . C9 C 0.5882(5) 0.6689(5) 0.5701(2) 0.0400(14) Uani 1 1 d . . . H9 H 0.5671 0.5923 0.5603 0.048 Uiso 1 1 calc R . . C10 C 0.7032(6) 0.7400(6) 0.5728(3) 0.0453(16) Uani 1 1 d . . . H10 H 0.7589 0.7114 0.5639 0.054 Uiso 1 1 calc R . . C11 C 0.7368(6) 0.8536(6) 0.5887(3) 0.0474(16) Uani 1 1 d . . . H11 H 0.8151 0.9011 0.5905 0.057 Uiso 1 1 calc R . . C12 C 0.6561(6) 0.8971(6) 0.6017(3) 0.0536(18) Uani 1 1 d . . . H12 H 0.6790 0.9738 0.6126 0.064 Uiso 1 1 calc R . . C13 C 0.5379(6) 0.8244(5) 0.5986(3) 0.0458(16) Uani 1 1 d . . . H13 H 0.4829 0.8537 0.6079 0.055 Uiso 1 1 calc R . . C14 C 0.2806(5) 0.5603(4) 0.5056(2) 0.0294(12) Uani 1 1 d . . . C15 C 0.3412(5) 0.5874(5) 0.4643(2) 0.0358(13) Uani 1 1 d . . . H15 H 0.4214 0.6353 0.4731 0.043 Uiso 1 1 calc R . . C16 C 0.2804(6) 0.5418(5) 0.4087(2) 0.0401(14) Uani 1 1 d . . . H16 H 0.3211 0.5595 0.3810 0.048 Uiso 1 1 calc R . . C17 C 0.1630(6) 0.4724(5) 0.3955(2) 0.0400(14) Uani 1 1 d . . . H17 H 0.1237 0.4430 0.3588 0.048 Uiso 1 1 calc R . . C18 C 0.1018(6) 0.4452(5) 0.4361(3) 0.0440(15) Uani 1 1 d . . . H18 H 0.0213 0.3978 0.4268 0.053 Uiso 1 1 calc R . . C19 C 0.1610(5) 0.4890(5) 0.4914(2) 0.0383(14) Uani 1 1 d . . . H19 H 0.1196 0.4701 0.5187 0.046 Uiso 1 1 calc R . . C20 C 0.3259(5) 0.9863(5) 0.5929(2) 0.0344(13) Uani 1 1 d . . . C21 C 0.4171(6) 1.0372(5) 0.6407(3) 0.0460(16) Uani 1 1 d . . . H21 H 0.4039 1.0182 0.6736 0.055 Uiso 1 1 calc R . . C22 C 0.5262(7) 1.1153(6) 0.6387(3) 0.0548(18) Uani 1 1 d . . . H22 H 0.5865 1.1493 0.6703 0.066 Uiso 1 1 calc R . . C23 C 0.5453(6) 1.1428(6) 0.5894(3) 0.0533(18) Uani 1 1 d . . . H23 H 0.6189 1.1956 0.5882 0.064 Uiso 1 1 calc R . . C24 C 0.4585(7) 1.0941(6) 0.5427(3) 0.0533(18) Uani 1 1 d . . . H24 H 0.4730 1.1131 0.5099 0.064 Uiso 1 1 calc R . . C25 C 0.3478(6) 1.0154(5) 0.5442(3) 0.0417(15) Uani 1 1 d . . . H25 H 0.2882 0.9823 0.5123 0.050 Uiso 1 1 calc R . . C26 C 0.0939(5) 0.8267(5) 0.5303(2) 0.0337(13) Uani 1 1 d . . . C27 C 0.1078(6) 0.7476(5) 0.4908(2) 0.0439(15) Uani 1 1 d . . . H27 H 0.1670 0.7213 0.4995 0.053 Uiso 1 1 calc R . . C28 C 0.0342(7) 0.7080(6) 0.4389(3) 0.0559(19) Uani 1 1 d . . . H28 H 0.0455 0.6569 0.4125 0.067 Uiso 1 1 calc R . . C29 C -0.0546(7) 0.7438(6) 0.4265(3) 0.0521(18) Uani 1 1 d . . . H29 H -0.1055 0.7149 0.3920 0.062 Uiso 1 1 calc R . . C30 C -0.0698(6) 0.8229(6) 0.4648(3) 0.0529(18) Uani 1 1 d . . . H30 H -0.1297 0.8482 0.4558 0.063 Uiso 1 1 calc R . . C31 C 0.0049(6) 0.8642(5) 0.5165(3) 0.0426(15) Uani 1 1 d . . . H31 H -0.0049 0.9176 0.5422 0.051 Uiso 1 1 calc R . . C32 C 0.1187(5) 0.9410(5) 0.6416(2) 0.0323(12) Uani 1 1 d . . . C33 C 0.1456(6) 1.0553(5) 0.6500(2) 0.0406(14) Uani 1 1 d . . . H33 H 0.2010 1.0991 0.6330 0.049 Uiso 1 1 calc R . . C34 C 0.0885(6) 1.1024(6) 0.6840(3) 0.0485(17) Uani 1 1 d . . . H34 H 0.1064 1.1783 0.6897 0.058 Uiso 1 1 calc R . . C35 C 0.0056(6) 1.0390(6) 0.7096(3) 0.0496(17) Uani 1 1 d . . . H35 H -0.0317 1.0719 0.7323 0.059 Uiso 1 1 calc R . . C36 C -0.0209(6) 0.9265(6) 0.7009(3) 0.0463(16) Uani 1 1 d . . . H36 H -0.0766 0.8830 0.7178 0.056 Uiso 1 1 calc R . . C37 C 0.0348(5) 0.8778(5) 0.6670(2) 0.0366(13) Uani 1 1 d . . . H37 H 0.0158 0.8016 0.6612 0.044 Uiso 1 1 calc R . . C38 C 0.1921(6) 0.8394(6) 0.9014(2) 0.0449(16) Uani 1 1 d . . . C39 C 0.2766(7) 0.9432(6) 0.9035(3) 0.0550(19) Uani 1 1 d . . . H39 H 0.3568 0.9608 0.9178 0.066 Uiso 1 1 calc R . . C40 C 0.2425(8) 1.0205(7) 0.8844(3) 0.065(2) Uani 1 1 d . . . H40 H 0.2999 1.0904 0.8859 0.078 Uiso 1 1 calc R . . C41 C 0.1262(9) 0.9959(7) 0.8635(3) 0.072(2) Uani 1 1 d . . . H41 H 0.1040 1.0495 0.8515 0.087 Uiso 1 1 calc R . . C42 C 0.0402(9) 0.8917(8) 0.8598(4) 0.078(3) Uani 1 1 d . . . H42 H -0.0394 0.8740 0.8443 0.093 Uiso 1 1 calc R . . C43 C 0.0741(7) 0.8143(7) 0.8793(3) 0.063(2) Uani 1 1 d . . . H43 H 0.0166 0.7443 0.8776 0.076 Uiso 1 1 calc R . . C44 C 0.1035(7) 0.6209(6) 0.9186(3) 0.0522(17) Uani 1 1 d . . . C45 C 0.0535(8) 0.5295(8) 0.8751(3) 0.081(3) Uani 1 1 d . . . H45 H 0.0943 0.5196 0.8477 0.097 Uiso 1 1 calc R . . C46 C -0.0611(11) 0.4513(10) 0.8732(4) 0.112(4) Uani 1 1 d U . . H46 H -0.0980 0.3909 0.8430 0.134 Uiso 1 1 calc R . . C47 C -0.1206(10) 0.4617(12) 0.9149(5) 0.118(5) Uani 1 1 d . . . H47 H -0.1959 0.4082 0.9131 0.142 Uiso 1 1 calc R . . C48 C -0.0689(11) 0.5498(11) 0.9581(5) 0.107(4) Uani 1 1 d . . . H48 H -0.1082 0.5570 0.9866 0.128 Uiso 1 1 calc R . . C49 C 0.0423(9) 0.6298(8) 0.9606(4) 0.084(3) Uani 1 1 d . . . H49 H 0.0771 0.6905 0.9907 0.100 Uiso 1 1 calc R . . C50 C 0.3219(6) 0.7843(6) 0.9896(2) 0.0451(16) Uani 1 1 d . . . C51 C 0.3180(8) 0.8738(7) 1.0246(3) 0.063(2) Uani 1 1 d . . . H51 H 0.2736 0.9116 1.0115 0.075 Uiso 1 1 calc R . . C52 C 0.3795(8) 0.9090(8) 1.0793(3) 0.069(2) Uani 1 1 d . . . H52 H 0.3784 0.9714 1.1021 0.083 Uiso 1 1 calc R . . C53 C 0.4408(8) 0.8518(7) 1.0992(3) 0.067(2) Uani 1 1 d . . . H53 H 0.4792 0.8724 1.1360 0.080 Uiso 1 1 calc R . . C54 C 0.4452(8) 0.7635(7) 1.0643(3) 0.065(2) Uani 1 1 d . . . H54 H 0.4881 0.7248 1.0777 0.078 Uiso 1 1 calc R . . C55 C 0.3877(7) 0.7298(6) 1.0095(3) 0.0570(19) Uani 1 1 d . . . H55 H 0.3938 0.6704 0.9864 0.068 Uiso 1 1 calc R . . C56 C 0.5961(7) 0.6339(6) 0.9216(2) 0.0476(16) Uani 1 1 d . . . C57 C 0.6597(10) 0.7466(8) 0.9452(3) 0.093(3) Uani 1 1 d . . . H57 H 0.6540 0.7987 0.9258 0.112 Uiso 1 1 calc R . . C58 C 0.7316(10) 0.7823(9) 0.9974(4) 0.102(3) Uani 1 1 d U . . H58 H 0.7749 0.8581 1.0125 0.122 Uiso 1 1 calc R . . C59 C 0.7395(9) 0.7074(9) 1.0270(3) 0.086(3) Uani 1 1 d . . . H59 H 0.7909 0.7314 1.0612 0.103 Uiso 1 1 calc R . . C60 C 0.6719(8) 0.5984(8) 1.0059(3) 0.073(2) Uani 1 1 d . . . H60 H 0.6726 0.5476 1.0269 0.087 Uiso 1 1 calc R . . C61 C 0.6004(7) 0.5602(7) 0.9528(3) 0.0568(19) Uani 1 1 d . . . H61 H 0.5556 0.4843 0.9386 0.068 Uiso 1 1 calc R . . C62 C 0.4356(6) 0.4459(5) 0.8338(2) 0.0424(15) Uani 1 1 d . . . C63 C 0.3178(7) 0.3908(6) 0.8358(3) 0.0533(18) Uani 1 1 d . . . H63 H 0.2751 0.4316 0.8485 0.064 Uiso 1 1 calc R . . C64 C 0.2616(8) 0.2753(7) 0.8190(3) 0.073(2) Uani 1 1 d . . . H64 H 0.1825 0.2390 0.8211 0.087 Uiso 1 1 calc R . . C65 C 0.3240(10) 0.2155(7) 0.7994(3) 0.068(2) Uani 1 1 d . . . H65 H 0.2863 0.1383 0.7878 0.081 Uiso 1 1 calc R . . C66 C 0.4407(9) 0.2669(7) 0.7964(3) 0.065(2) Uani 1 1 d . . . H66 H 0.4822 0.2256 0.7829 0.078 Uiso 1 1 calc R . . C67 C 0.4962(8) 0.3824(6) 0.8141(3) 0.0548(18) Uani 1 1 d . . . H67 H 0.5758 0.4180 0.8125 0.066 Uiso 1 1 calc R . . C68 C 0.6074(5) 0.6374(5) 0.8091(2) 0.0381(14) Uani 1 1 d . . . C69 C 0.5698(6) 0.6706(5) 0.7637(2) 0.0448(15) Uani 1 1 d . . . H69 H 0.4982 0.6804 0.7592 0.054 Uiso 1 1 calc R . . C70 C 0.6403(7) 0.6894(6) 0.7247(3) 0.059(2) Uani 1 1 d . . . H70 H 0.6161 0.7112 0.6937 0.071 Uiso 1 1 calc R . . C71 C 0.7479(8) 0.6748(7) 0.7330(4) 0.071(3) Uani 1 1 d . . . H71 H 0.7945 0.6855 0.7068 0.086 Uiso 1 1 calc R . . C72 C 0.7866(7) 0.6447(7) 0.7798(4) 0.069(2) Uani 1 1 d . . . H72 H 0.8588 0.6363 0.7855 0.083 Uiso 1 1 calc R . . C73 C 0.7154(6) 0.6279(6) 0.8172(3) 0.0580(19) Uani 1 1 d . . . H73 H 0.7411 0.6094 0.8491 0.070 Uiso 1 1 calc R . . C74 C 0.7127(13) 0.0048(12) 0.7648(6) 0.147(5) Uiso 1 1 d . . . H74A H 0.7355 -0.0375 0.7371 0.220 Uiso 1 1 calc R . . H74B H 0.7131 0.0713 0.7545 0.220 Uiso 1 1 calc R . . H74C H 0.6340 -0.0391 0.7686 0.220 Uiso 1 1 calc R . . C75 C 0.7984(7) 0.0353(7) 0.8178(3) 0.101(3) Uiso 1 1 d G . . C76 C 0.7899(7) -0.0402(6) 0.8506(4) 0.117(4) Uiso 1 1 d G . . H76 H 0.7395 -0.1148 0.8366 0.141 Uiso 1 1 calc R . . C77 C 0.8568(9) -0.0041(8) 0.9041(4) 0.154(5) Uiso 1 1 d G . . H77 H 0.8511 -0.0546 0.9260 0.185 Uiso 1 1 calc R . . C78 C 0.9322(8) 0.1075(9) 0.9249(3) 0.148(5) Uiso 1 1 d G . . H78 H 0.9770 0.1316 0.9607 0.178 Uiso 1 1 calc R . . C79 C 0.9407(8) 0.1830(6) 0.8921(4) 0.148(5) Uiso 1 1 d G . . H79 H 0.9912 0.2576 0.9061 0.177 Uiso 1 1 calc R . . C80 C 0.8739(8) 0.1469(7) 0.8386(4) 0.134(5) Uiso 1 1 d G . . H80 H 0.8795 0.1974 0.8167 0.161 Uiso 1 1 calc R . . Cl1 Cl 0.7556(4) 0.3674(4) 0.72856(19) 0.1748(19) Uani 1 1 d D . . C81 C 0.881(2) 0.341(4) 0.7146(13) 0.154(6) Uani 0.355(7) 1 d PDU A 1 H81A H 0.9099 0.3926 0.6920 0.184 Uiso 0.355(7) 1 calc PR A 1 H81B H 0.8415 0.2687 0.6885 0.184 Uiso 0.355(7) 1 calc PR A 1 Cl2 Cl 1.0170(11) 0.3308(8) 0.7426(5) 0.136(4) Uani 0.355(7) 1 d PDU A 1 C81' C 0.8972(13) 0.3895(10) 0.7138(10) 0.138(5) Uani 0.645(7) 1 d PDU A 2 H81C H 0.9092 0.4259 0.6837 0.165 Uiso 0.645(7) 1 calc PR A 2 H81D H 0.9606 0.4340 0.7457 0.165 Uiso 0.645(7) 1 calc PR A 2 Cl2' Cl 0.8910(6) 0.2556(5) 0.6959(3) 0.148(3) Uani 0.645(7) 1 d PDU A 2 O1 O 0.4337(4) 0.8436(3) 0.81334(14) 0.0366(9) Uani 1 1 d . . . O2 O 0.3960(3) 0.8101(3) 0.71413(14) 0.0358(9) Uani 1 1 d . . . O3 O 0.4055(4) 0.9831(4) 0.76942(17) 0.0489(11) Uani 1 1 d . . . O4 O 0.2170(4) 0.6095(4) 0.76444(16) 0.0480(11) Uani 1 1 d . . . O5 O 0.1290(4) 0.6324(4) 0.67862(15) 0.0416(10) Uani 1 1 d . . . O6 O 0.0295(4) 0.6344(5) 0.7538(2) 0.0725(16) Uani 1 1 d . . . P1 P 0.34658(13) 0.62209(12) 0.57853(5) 0.0279(3) Uani 1 1 d . . . P2 P 0.19162(14) 0.87381(12) 0.59819(6) 0.0314(3) Uani 1 1 d . . . P3 P 0.24130(16) 0.73145(15) 0.91773(6) 0.0412(4) Uani 1 1 d . . . P4 P 0.50185(15) 0.59818(14) 0.85359(6) 0.0385(4) Uani 1 1 d . . . S1 S 0.14314(13) 0.65935(14) 0.73795(6) 0.0388(4) Uani 1 1 d . . . S2 S 0.37687(13) 0.86590(12) 0.76473(5) 0.0331(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0349(3) 0.0331(3) 0.0260(2) 0.00512(17) 0.00707(17) 0.0180(2) Ag2 0.0462(3) 0.0480(3) 0.0327(3) 0.0105(2) 0.0103(2) 0.0240(3) C1 0.042(4) 0.057(4) 0.029(3) 0.007(3) 0.011(3) 0.031(3) C2 0.030(3) 0.029(3) 0.032(3) 0.005(2) 0.004(2) 0.013(3) C3 0.042(4) 0.038(4) 0.033(3) 0.006(3) 0.006(3) 0.014(3) C4 0.057(4) 0.039(4) 0.036(3) 0.014(3) 0.000(3) 0.012(3) C5 0.048(4) 0.036(4) 0.056(4) 0.019(3) -0.007(3) 0.012(3) C6 0.041(4) 0.028(3) 0.070(5) 0.006(3) 0.010(3) 0.019(3) C7 0.048(4) 0.034(3) 0.044(3) 0.010(3) 0.013(3) 0.021(3) C8 0.036(3) 0.037(3) 0.020(2) 0.005(2) 0.003(2) 0.017(3) C9 0.039(4) 0.039(4) 0.043(3) 0.002(3) 0.009(3) 0.019(3) C10 0.036(4) 0.061(5) 0.045(4) 0.008(3) 0.009(3) 0.028(4) C11 0.032(4) 0.047(4) 0.056(4) 0.012(3) 0.007(3) 0.009(3) C12 0.034(4) 0.042(4) 0.076(5) 0.009(3) 0.006(3) 0.010(3) C13 0.043(4) 0.037(4) 0.058(4) 0.003(3) 0.010(3) 0.020(3) C14 0.033(3) 0.026(3) 0.028(3) 0.002(2) 0.004(2) 0.014(3) C15 0.035(3) 0.036(3) 0.033(3) 0.003(3) 0.006(2) 0.014(3) C16 0.048(4) 0.052(4) 0.023(3) 0.011(3) 0.011(3) 0.022(3) C17 0.048(4) 0.042(4) 0.028(3) 0.003(3) 0.001(3) 0.020(3) C18 0.039(4) 0.040(4) 0.046(4) 0.005(3) 0.001(3) 0.013(3) C19 0.036(3) 0.044(4) 0.033(3) 0.009(3) 0.008(2) 0.013(3) C20 0.039(3) 0.031(3) 0.038(3) 0.006(2) 0.009(3) 0.020(3) C21 0.041(4) 0.041(4) 0.046(4) 0.008(3) 0.002(3) 0.009(3) C22 0.047(4) 0.043(4) 0.063(5) 0.010(3) -0.004(3) 0.012(4) C23 0.040(4) 0.032(4) 0.088(6) 0.016(4) 0.022(4) 0.011(3) C24 0.056(5) 0.045(4) 0.061(4) 0.014(3) 0.027(4) 0.018(4) C25 0.048(4) 0.039(4) 0.043(3) 0.010(3) 0.015(3) 0.020(3) C26 0.035(3) 0.033(3) 0.035(3) 0.010(2) 0.005(2) 0.015(3) C27 0.054(4) 0.045(4) 0.036(3) 0.007(3) 0.004(3) 0.026(3) C28 0.074(5) 0.058(5) 0.032(3) 0.003(3) 0.003(3) 0.029(4) C29 0.060(5) 0.046(4) 0.036(3) 0.012(3) -0.006(3) 0.011(4) C30 0.047(4) 0.052(4) 0.056(4) 0.011(3) -0.007(3) 0.021(4) C31 0.040(4) 0.041(4) 0.042(3) 0.007(3) -0.001(3) 0.016(3) C32 0.035(3) 0.033(3) 0.029(3) 0.008(2) 0.002(2) 0.016(3) C33 0.048(4) 0.033(3) 0.042(3) 0.009(3) 0.012(3) 0.017(3) C34 0.063(5) 0.040(4) 0.050(4) 0.006(3) 0.017(3) 0.030(4) C35 0.050(4) 0.054(4) 0.050(4) 0.005(3) 0.013(3) 0.029(4) C36 0.033(3) 0.054(4) 0.052(4) 0.010(3) 0.014(3) 0.017(3) C37 0.036(3) 0.038(4) 0.038(3) 0.011(3) 0.006(3) 0.017(3) C38 0.057(4) 0.047(4) 0.032(3) 0.005(3) 0.015(3) 0.021(4) C39 0.075(5) 0.050(4) 0.037(4) 0.004(3) 0.004(3) 0.027(4) C40 0.083(6) 0.054(5) 0.061(5) 0.011(4) 0.005(4) 0.035(5) C41 0.090(7) 0.059(6) 0.076(6) 0.012(4) 0.004(5) 0.046(5) C42 0.074(6) 0.083(7) 0.082(6) 0.012(5) 0.003(5) 0.047(6) C43 0.058(5) 0.066(5) 0.079(5) 0.026(4) 0.017(4) 0.034(4) C44 0.053(4) 0.063(5) 0.043(4) 0.020(3) 0.013(3) 0.022(4) C45 0.075(6) 0.080(6) 0.059(5) 0.012(5) 0.020(4) -0.003(5) C46 0.105(7) 0.104(7) 0.076(6) 0.019(5) 0.011(5) -0.010(5) C47 0.063(7) 0.143(12) 0.116(10) 0.064(9) 0.019(6) -0.011(7) C48 0.082(8) 0.130(11) 0.108(9) 0.040(8) 0.040(7) 0.029(8) C49 0.083(7) 0.075(6) 0.097(7) 0.029(5) 0.053(6) 0.021(5) C50 0.057(4) 0.050(4) 0.030(3) 0.008(3) 0.010(3) 0.024(4) C51 0.088(6) 0.079(6) 0.037(4) 0.010(4) 0.014(4) 0.052(5) C52 0.085(6) 0.084(6) 0.042(4) 0.003(4) 0.014(4) 0.045(5) C53 0.083(6) 0.077(6) 0.037(4) 0.011(4) 0.007(4) 0.031(5) C54 0.082(6) 0.062(5) 0.049(4) 0.015(4) -0.002(4) 0.033(5) C55 0.077(5) 0.056(5) 0.037(4) 0.006(3) 0.000(3) 0.033(4) C56 0.063(5) 0.049(4) 0.033(3) 0.006(3) 0.005(3) 0.028(4) C57 0.147(10) 0.062(6) 0.047(5) 0.004(4) -0.017(5) 0.033(6) C58 0.118(7) 0.081(6) 0.075(5) 0.003(5) -0.012(5) 0.023(5) C59 0.100(8) 0.086(7) 0.046(5) 0.001(5) -0.014(5) 0.025(6) C60 0.091(7) 0.086(7) 0.046(4) 0.027(4) 0.000(4) 0.041(6) C61 0.063(5) 0.057(5) 0.045(4) 0.016(3) 0.002(3) 0.021(4) C62 0.054(4) 0.044(4) 0.026(3) 0.014(3) 0.003(3) 0.016(3) C63 0.062(5) 0.046(4) 0.043(4) 0.005(3) 0.003(3) 0.017(4) C64 0.074(6) 0.049(5) 0.065(5) 0.008(4) -0.003(4) -0.001(5) C65 0.113(8) 0.050(5) 0.035(4) 0.008(3) -0.005(4) 0.034(5) C66 0.106(7) 0.057(5) 0.043(4) 0.011(4) 0.011(4) 0.046(5) C67 0.075(5) 0.051(5) 0.050(4) 0.012(3) 0.017(4) 0.037(4) C68 0.034(3) 0.043(4) 0.034(3) 0.003(3) 0.005(2) 0.015(3) C69 0.042(4) 0.045(4) 0.036(3) 0.001(3) 0.007(3) 0.007(3) C70 0.065(5) 0.049(4) 0.042(4) -0.002(3) 0.018(3) 0.002(4) C71 0.064(5) 0.051(5) 0.079(6) -0.009(4) 0.047(5) 0.000(4) C72 0.050(5) 0.063(5) 0.092(6) 0.007(5) 0.035(4) 0.019(4) C73 0.046(4) 0.055(5) 0.066(5) 0.001(4) 0.005(3) 0.020(4) Cl1 0.173(4) 0.130(3) 0.163(4) -0.031(3) -0.034(3) 0.049(3) C81 0.178(8) 0.135(8) 0.165(8) 0.044(7) 0.061(7) 0.070(7) Cl2 0.195(7) 0.088(5) 0.161(6) 0.027(4) 0.096(5) 0.077(5) C81' 0.172(8) 0.121(8) 0.152(7) 0.061(6) 0.059(6) 0.074(6) Cl2' 0.166(5) 0.120(4) 0.194(5) 0.056(4) 0.099(4) 0.069(4) O1 0.037(2) 0.041(2) 0.0262(19) 0.0044(17) 0.0011(16) 0.013(2) O2 0.032(2) 0.046(3) 0.0235(18) -0.0015(17) 0.0077(16) 0.013(2) O3 0.066(3) 0.036(3) 0.039(2) 0.0045(19) 0.003(2) 0.019(2) O4 0.056(3) 0.045(3) 0.037(2) 0.011(2) -0.001(2) 0.016(2) O5 0.040(2) 0.051(3) 0.0241(19) 0.0067(18) 0.0052(17) 0.008(2) O6 0.038(3) 0.095(4) 0.069(3) 0.007(3) 0.031(2) 0.006(3) P1 0.0321(8) 0.0300(8) 0.0237(7) 0.0037(6) 0.0066(6) 0.0154(7) P2 0.0348(8) 0.0309(8) 0.0299(7) 0.0066(6) 0.0049(6) 0.0157(7) P3 0.0508(10) 0.0467(10) 0.0312(8) 0.0100(7) 0.0131(7) 0.0233(9) P4 0.0447(10) 0.0438(10) 0.0299(8) 0.0087(7) 0.0059(7) 0.0215(8) S1 0.0295(8) 0.0544(10) 0.0283(7) 0.0084(7) 0.0084(6) 0.0118(7) S2 0.0368(8) 0.0362(8) 0.0243(7) 0.0043(6) 0.0037(6) 0.0146(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 O5 2.367(4) . ? Ag1 P2 2.4203(16) . ? Ag1 P1 2.4250(15) . ? Ag1 O2 2.465(4) . ? Ag2 P4 2.4257(17) . ? Ag2 P3 2.4418(17) . ? Ag2 O1 2.461(4) . ? Ag2 O4 2.461(4) . ? C1 S1 1.784(7) . ? C1 S2 1.793(6) . ? C1 H1A 0.9700 . ? C1 H1B 0.9700 . ? C2 C7 1.385(8) . ? C2 C3 1.401(8) . ? C2 P1 1.823(6) . ? C3 C4 1.375(8) . ? C3 H3 0.9300 . ? C4 C5 1.389(9) . ? C4 H4 0.9300 . ? C5 C6 1.363(9) . ? C5 H5 0.9300 . ? C6 C7 1.398(8) . ? C6 H6 0.9300 . ? C7 H7 0.9300 . ? C8 C13 1.381(8) . ? C8 C9 1.406(8) . ? C8 P1 1.822(6) . ? C9 C10 1.371(9) . ? C9 H9 0.9300 . ? C10 C11 1.377(9) . ? C10 H10 0.9300 . ? C11 C12 1.366(9) . ? C11 H11 0.9300 . ? C12 C13 1.406(9) . ? C12 H12 0.9300 . ? C13 H13 0.9300 . ? C14 C19 1.385(8) . ? C14 C15 1.387(8) . ? C14 P1 1.826(5) . ? C15 C16 1.414(8) . ? C15 H15 0.9300 . ? C16 C17 1.358(9) . ? C16 H16 0.9300 . ? C17 C18 1.376(9) . ? C17 H17 0.9300 . ? C18 C19 1.402(8) . ? C18 H18 0.9300 . ? C19 H19 0.9300 . ? C20 C25 1.387(8) . ? C20 C21 1.406(8) . ? C20 P2 1.820(6) . ? C21 C22 1.380(10) . ? C21 H21 0.9300 . ? C22 C23 1.386(10) . ? C22 H22 0.9300 . ? C23 C24 1.360(10) . ? C23 H23 0.9300 . ? C24 C25 1.394(9) . ? C24 H24 0.9300 . ? C25 H25 0.9300 . ? C26 C31 1.385(8) . ? C26 C27 1.395(8) . ? C26 P2 1.822(6) . ? C27 C28 1.384(9) . ? C27 H27 0.9300 . ? C28 C29 1.361(10) . ? C28 H28 0.9300 . ? C29 C30 1.385(10) . ? C29 H29 0.9300 . ? C30 C31 1.386(9) . ? C30 H30 0.9300 . ? C31 H31 0.9300 . ? C32 C37 1.385(8) . ? C32 C33 1.400(8) . ? C32 P2 1.822(6) . ? C33 C34 1.385(8) . ? C33 H33 0.9300 . ? C34 C35 1.383(10) . ? C34 H34 0.9300 . ? C35 C36 1.377(9) . ? C35 H35 0.9300 . ? C36 C37 1.384(8) . ? C36 H36 0.9300 . ? C37 H37 0.9300 . ? C38 C43 1.377(10) . ? C38 C39 1.379(10) . ? C38 P3 1.830(7) . ? C39 C40 1.374(10) . ? C39 H39 0.9300 . ? C40 C41 1.352(12) . ? C40 H40 0.9300 . ? C41 C42 1.380(13) . ? C41 H41 0.9300 . ? C42 C43 1.378(11) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 C45 1.371(11) . ? C44 C49 1.396(10) . ? C44 P3 1.801(8) . ? C45 C46 1.403(13) . ? C45 H45 0.9300 . ? C46 C47 1.380(16) . ? C46 H46 0.9300 . ? C47 C48 1.342(16) . ? C47 H47 0.9300 . ? C48 C49 1.379(14) . ? C48 H48 0.9300 . ? C49 H49 0.9300 . ? C50 C55 1.367(9) . ? C50 C51 1.374(9) . ? C50 P3 1.832(6) . ? C51 C52 1.396(10) . ? C51 H51 0.9300 . ? C52 C53 1.356(11) . ? C52 H52 0.9300 . ? C53 C54 1.363(11) . ? C53 H53 0.9300 . ? C54 C55 1.384(9) . ? C54 H54 0.9300 . ? C55 H55 0.9300 . ? C56 C61 1.368(9) . ? C56 C57 1.386(11) . ? C56 P4 1.820(6) . ? C57 C58 1.385(12) . ? C57 H57 0.9300 . ? C58 C59 1.363(13) . ? C58 H58 0.9300 . ? C59 C60 1.345(12) . ? C59 H59 0.9300 . ? C60 C61 1.400(10) . ? C60 H60 0.9300 . ? C61 H61 0.9300 . ? C62 C63 1.378(10) . ? C62 C67 1.387(9) . ? C62 P4 1.829(7) . ? C63 C64 1.391(10) . ? C63 H63 0.9300 . ? C64 C65 1.369(12) . ? C64 H64 0.9300 . ? C65 C66 1.367(12) . ? C65 H65 0.9300 . ? C66 C67 1.392(11) . ? C66 H66 0.9300 . ? C67 H67 0.9300 . ? C68 C73 1.371(9) . ? C68 C69 1.380(9) . ? C68 P4 1.826(6) . ? C69 C70 1.398(9) . ? C69 H69 0.9300 . ? C70 C71 1.399(12) . ? C70 H70 0.9300 . ? C71 C72 1.392(12) . ? C71 H71 0.9300 . ? C72 C73 1.368(11) . ? C72 H72 0.9300 . ? C73 H73 0.9300 . ? C74 C75 1.481(15) . ? C74 H74A 0.9600 . ? C74 H74B 0.9600 . ? C74 H74C 0.9600 . ? C75 C76 1.3900 . ? C75 C80 1.3900 . ? C76 C77 1.3900 . ? C76 H76 0.9300 . ? C77 C78 1.3900 . ? C77 H77 0.9300 . ? C78 C79 1.3900 . ? C78 H78 0.9300 . ? C79 C80 1.3900 . ? C79 H79 0.9300 . ? C80 H80 0.9300 . ? Cl1 C81' 1.762(10) . ? Cl1 C81 1.772(10) . ? C81 Cl2 1.782(10) . ? C81 H81A 0.9700 . ? C81 H81B 0.9700 . ? C81' Cl2' 1.725(9) . ? C81' H81C 0.9700 . ? C81' H81D 0.9700 . ? O1 S2 1.460(4) . ? O2 S2 1.459(4) . ? O3 S2 1.444(4) . ? O4 S1 1.460(5) . ? O5 S1 1.454(4) . ? O6 S1 1.444(5) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O5 Ag1 P2 112.60(11) . . ? O5 Ag1 P1 110.98(11) . . ? P2 Ag1 P1 130.25(5) . . ? O5 Ag1 O2 81.74(13) . . ? P2 Ag1 O2 110.06(11) . . ? P1 Ag1 O2 98.74(10) . . ? P4 Ag2 P3 137.42(6) . . ? P4 Ag2 O1 105.94(11) . . ? P3 Ag2 O1 105.85(10) . . ? P4 Ag2 O4 108.53(12) . . ? P3 Ag2 O4 104.14(12) . . ? O1 Ag2 O4 80.25(14) . . ? S1 C1 S2 117.5(3) . . ? S1 C1 H1A 107.9 . . ? S2 C1 H1A 107.9 . . ? S1 C1 H1B 107.9 . . ? S2 C1 H1B 107.9 . . ? H1A C1 H1B 107.2 . . ? C7 C2 C3 119.0(5) . . ? C7 C2 P1 123.3(4) . . ? C3 C2 P1 117.6(4) . . ? C4 C3 C2 120.9(6) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C3 C4 C5 119.3(6) . . ? C3 C4 H4 120.4 . . ? C5 C4 H4 120.4 . . ? C6 C5 C4 120.7(6) . . ? C6 C5 H5 119.7 . . ? C4 C5 H5 119.7 . . ? C5 C6 C7 120.4(6) . . ? C5 C6 H6 119.8 . . ? C7 C6 H6 119.8 . . ? C2 C7 C6 119.6(6) . . ? C2 C7 H7 120.2 . . ? C6 C7 H7 120.2 . . ? C13 C8 C9 117.8(6) . . ? C13 C8 P1 118.5(4) . . ? C9 C8 P1 123.7(5) . . ? C10 C9 C8 120.8(6) . . ? C10 C9 H9 119.6 . . ? C8 C9 H9 119.6 . . ? C9 C10 C11 120.4(6) . . ? C9 C10 H10 119.8 . . ? C11 C10 H10 119.8 . . ? C12 C11 C10 120.6(6) . . ? C12 C11 H11 119.7 . . ? C10 C11 H11 119.7 . . ? C11 C12 C13 119.2(7) . . ? C11 C12 H12 120.4 . . ? C13 C12 H12 120.4 . . ? C8 C13 C12 121.3(6) . . ? C8 C13 H13 119.4 . . ? C12 C13 H13 119.4 . . ? C19 C14 C15 119.1(5) . . ? C19 C14 P1 117.2(4) . . ? C15 C14 P1 123.5(4) . . ? C14 C15 C16 119.7(6) . . ? C14 C15 H15 120.2 . . ? C16 C15 H15 120.2 . . ? C17 C16 C15 120.5(5) . . ? C17 C16 H16 119.7 . . ? C15 C16 H16 119.7 . . ? C16 C17 C18 120.3(5) . . ? C16 C17 H17 119.8 . . ? C18 C17 H17 119.8 . . ? C17 C18 C19 119.9(6) . . ? C17 C18 H18 120.0 . . ? C19 C18 H18 120.0 . . ? C14 C19 C18 120.4(5) . . ? C14 C19 H19 119.8 . . ? C18 C19 H19 119.8 . . ? C25 C20 C21 119.0(6) . . ? C25 C20 P2 124.1(5) . . ? C21 C20 P2 116.5(5) . . ? C22 C21 C20 120.1(6) . . ? C22 C21 H21 119.9 . . ? C20 C21 H21 119.9 . . ? C21 C22 C23 119.6(7) . . ? C21 C22 H22 120.2 . . ? C23 C22 H22 120.2 . . ? C24 C23 C22 121.3(7) . . ? C24 C23 H23 119.4 . . ? C22 C23 H23 119.4 . . ? C23 C24 C25 119.7(7) . . ? C23 C24 H24 120.2 . . ? C25 C24 H24 120.2 . . ? C20 C25 C24 120.4(6) . . ? C20 C25 H25 119.8 . . ? C24 C25 H25 119.8 . . ? C31 C26 C27 118.7(5) . . ? C31 C26 P2 122.9(5) . . ? C27 C26 P2 118.4(4) . . ? C28 C27 C26 120.4(6) . . ? C28 C27 H27 119.8 . . ? C26 C27 H27 119.8 . . ? C29 C28 C27 120.1(6) . . ? C29 C28 H28 119.9 . . ? C27 C28 H28 119.9 . . ? C28 C29 C30 120.6(6) . . ? C28 C29 H29 119.7 . . ? C30 C29 H29 119.7 . . ? C29 C30 C31 119.5(6) . . ? C29 C30 H30 120.2 . . ? C31 C30 H30 120.2 . . ? C26 C31 C30 120.6(6) . . ? C26 C31 H31 119.7 . . ? C30 C31 H31 119.7 . . ? C37 C32 C33 119.1(5) . . ? C37 C32 P2 119.4(4) . . ? C33 C32 P2 121.5(5) . . ? C34 C33 C32 119.1(6) . . ? C34 C33 H33 120.4 . . ? C32 C33 H33 120.4 . . ? C35 C34 C33 121.5(6) . . ? C35 C34 H34 119.3 . . ? C33 C34 H34 119.3 . . ? C36 C35 C34 119.1(6) . . ? C36 C35 H35 120.5 . . ? C34 C35 H35 120.5 . . ? C35 C36 C37 120.3(6) . . ? C35 C36 H36 119.8 . . ? C37 C36 H36 119.8 . . ? C36 C37 C32 120.9(6) . . ? C36 C37 H37 119.6 . . ? C32 C37 H37 119.6 . . ? C43 C38 C39 119.1(7) . . ? C43 C38 P3 121.0(6) . . ? C39 C38 P3 119.2(5) . . ? C40 C39 C38 120.1(8) . . ? C40 C39 H39 120.0 . . ? C38 C39 H39 120.0 . . ? C41 C40 C39 120.5(8) . . ? C41 C40 H40 119.7 . . ? C39 C40 H40 119.7 . . ? C40 C41 C42 120.5(8) . . ? C40 C41 H41 119.7 . . ? C42 C41 H41 119.7 . . ? C43 C42 C41 119.0(8) . . ? C43 C42 H42 120.5 . . ? C41 C42 H42 120.5 . . ? C38 C43 C42 120.7(8) . . ? C38 C43 H43 119.6 . . ? C42 C43 H43 119.6 . . ? C45 C44 C49 119.3(8) . . ? C45 C44 P3 119.1(6) . . ? C49 C44 P3 121.5(6) . . ? C44 C45 C46 118.1(9) . . ? C44 C45 H45 120.9 . . ? C46 C45 H45 120.9 . . ? C47 C46 C45 121.8(10) . . ? C47 C46 H46 119.1 . . ? C45 C46 H46 119.1 . . ? C48 C47 C46 119.5(11) . . ? C48 C47 H47 120.3 . . ? C46 C47 H47 120.3 . . ? C47 C48 C49 120.3(11) . . ? C47 C48 H48 119.9 . . ? C49 C48 H48 119.9 . . ? C48 C49 C44 121.1(10) . . ? C48 C49 H49 119.5 . . ? C44 C49 H49 119.5 . . ? C55 C50 C51 118.6(6) . . ? C55 C50 P3 117.7(5) . . ? C51 C50 P3 123.7(5) . . ? C50 C51 C52 121.2(7) . . ? C50 C51 H51 119.4 . . ? C52 C51 H51 119.4 . . ? C53 C52 C51 119.8(7) . . ? C53 C52 H52 120.1 . . ? C51 C52 H52 120.1 . . ? C52 C53 C54 118.8(7) . . ? C52 C53 H53 120.6 . . ? C54 C53 H53 120.6 . . ? C53 C54 C55 122.0(7) . . ? C53 C54 H54 119.0 . . ? C55 C54 H54 119.0 . . ? C50 C55 C54 119.6(7) . . ? C50 C55 H55 120.2 . . ? C54 C55 H55 120.2 . . ? C61 C56 C57 118.0(6) . . ? C61 C56 P4 125.5(6) . . ? C57 C56 P4 116.2(5) . . ? C58 C57 C56 120.6(8) . . ? C58 C57 H57 119.7 . . ? C56 C57 H57 119.7 . . ? C59 C58 C57 120.7(10) . . ? C59 C58 H58 119.7 . . ? C57 C58 H58 119.7 . . ? C60 C59 C58 119.1(8) . . ? C60 C59 H59 120.4 . . ? C58 C59 H59 120.4 . . ? C59 C60 C61 121.1(8) . . ? C59 C60 H60 119.4 . . ? C61 C60 H60 119.4 . . ? C56 C61 C60 120.2(7) . . ? C56 C61 H61 119.9 . . ? C60 C61 H61 119.9 . . ? C63 C62 C67 117.9(7) . . ? C63 C62 P4 118.8(5) . . ? C67 C62 P4 123.2(6) . . ? C62 C63 C64 121.2(8) . . ? C62 C63 H63 119.4 . . ? C64 C63 H63 119.4 . . ? C65 C64 C63 119.3(9) . . ? C65 C64 H64 120.4 . . ? C63 C64 H64 120.4 . . ? C66 C65 C64 121.4(8) . . ? C66 C65 H65 119.3 . . ? C64 C65 H65 119.3 . . ? C65 C66 C67 118.6(8) . . ? C65 C66 H66 120.7 . . ? C67 C66 H66 120.7 . . ? C62 C67 C66 121.7(8) . . ? C62 C67 H67 119.2 . . ? C66 C67 H67 119.2 . . ? C73 C68 C69 120.5(6) . . ? C73 C68 P4 122.9(5) . . ? C69 C68 P4 116.5(5) . . ? C68 C69 C70 119.4(7) . . ? C68 C69 H69 120.3 . . ? C70 C69 H69 120.3 . . ? C69 C70 C71 118.9(7) . . ? C69 C70 H70 120.5 . . ? C71 C70 H70 120.5 . . ? C72 C71 C70 121.1(7) . . ? C72 C71 H71 119.4 . . ? C70 C71 H71 119.4 . . ? C73 C72 C71 118.2(8) . . ? C73 C72 H72 120.9 . . ? C71 C72 H72 120.9 . . ? C72 C73 C68 121.9(8) . . ? C72 C73 H73 119.1 . . ? C68 C73 H73 119.1 . . ? C75 C74 H74A 109.5 . . ? C75 C74 H74B 109.5 . . ? H74A C74 H74B 109.5 . . ? C75 C74 H74C 109.5 . . ? H74A C74 H74C 109.5 . . ? H74B C74 H74C 109.5 . . ? C76 C75 C80 120.0 . . ? C76 C75 C74 121.2(9) . . ? C80 C75 C74 117.8(9) . . ? C77 C76 C75 120.0 . . ? C77 C76 H76 120.0 . . ? C75 C76 H76 120.0 . . ? C76 C77 C78 120.0 . . ? C76 C77 H77 120.0 . . ? C78 C77 H77 120.0 . . ? C79 C78 C77 120.0 . . ? C79 C78 H78 120.0 . . ? C77 C78 H78 120.0 . . ? C80 C79 C78 120.0 . . ? C80 C79 H79 120.0 . . ? C78 C79 H79 120.0 . . ? C79 C80 C75 120.0 . . ? C79 C80 H80 120.0 . . ? C75 C80 H80 120.0 . . ? C81' Cl1 C81 19.9(17) . . ? Cl1 C81 Cl2 146.3(19) . . ? Cl1 C81 H81A 100.3 . . ? Cl2 C81 H81A 100.3 . . ? Cl1 C81 H81B 100.3 . . ? Cl2 C81 H81B 100.3 . . ? H81A C81 H81B 104.2 . . ? Cl2' C81' Cl1 102.5(7) . . ? Cl2' C81' H81C 111.3 . . ? Cl1 C81' H81C 111.3 . . ? Cl2' C81' H81D 111.3 . . ? Cl1 C81' H81D 111.3 . . ? H81C C81' H81D 109.2 . . ? S2 O1 Ag2 128.7(2) . . ? S2 O2 Ag1 125.8(2) . . ? S1 O4 Ag2 128.7(3) . . ? S1 O5 Ag1 127.9(2) . . ? C8 P1 C2 106.1(3) . . ? C8 P1 C14 105.5(2) . . ? C2 P1 C14 104.0(2) . . ? C8 P1 Ag1 109.47(18) . . ? C2 P1 Ag1 115.86(18) . . ? C14 P1 Ag1 115.10(18) . . ? C20 P2 C26 105.3(3) . . ? C20 P2 C32 105.2(3) . . ? C26 P2 C32 104.5(3) . . ? C20 P2 Ag1 107.16(18) . . ? C26 P2 Ag1 113.17(19) . . ? C32 P2 Ag1 120.29(18) . . ? C44 P3 C38 102.8(3) . . ? C44 P3 C50 104.7(3) . . ? C38 P3 C50 105.6(3) . . ? C44 P3 Ag2 116.0(2) . . ? C38 P3 Ag2 112.3(2) . . ? C50 P3 Ag2 114.2(2) . . ? C56 P4 C68 104.3(3) . . ? C56 P4 C62 105.1(3) . . ? C68 P4 C62 104.3(3) . . ? C56 P4 Ag2 111.0(2) . . ? C68 P4 Ag2 116.8(2) . . ? C62 P4 Ag2 114.3(2) . . ? O6 S1 O5 111.8(3) . . ? O6 S1 O4 113.7(3) . . ? O5 S1 O4 111.6(3) . . ? O6 S1 C1 104.7(3) . . ? O5 S1 C1 107.1(3) . . ? O4 S1 C1 107.5(3) . . ? O3 S2 O2 113.6(3) . . ? O3 S2 O1 112.8(3) . . ? O2 S2 O1 112.3(2) . . ? O3 S2 C1 104.3(3) . . ? O2 S2 C1 106.4(3) . . ? O1 S2 C1 106.6(3) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag C7 C2 C3 C4 3.0(9) . . . . ? P1 C2 C3 C4 -174.4(5) . . . . ? C2 C3 C4 C5 -1.6(10) . . . . ? C3 C4 C5 C6 -0.6(10) . . . . ? C4 C5 C6 C7 1.3(10) . . . . ? C3 C2 C7 C6 -2.3(9) . . . . ? P1 C2 C7 C6 175.0(5) . . . . ? C5 C6 C7 C2 0.2(10) . . . . ? C13 C8 C9 C10 -2.5(8) . . . . ? P1 C8 C9 C10 179.1(5) . . . . ? C8 C9 C10 C11 1.6(9) . . . . ? C9 C10 C11 C12 -0.2(10) . . . . ? C10 C11 C12 C13 -0.3(11) . . . . ? C9 C8 C13 C12 2.0(9) . . . . ? P1 C8 C13 C12 -179.4(5) . . . . ? C11 C12 C13 C8 -0.7(10) . . . . ? C19 C14 C15 C16 -0.2(8) . . . . ? P1 C14 C15 C16 -175.2(4) . . . . ? C14 C15 C16 C17 0.5(9) . . . . ? C15 C16 C17 C18 -0.2(9) . . . . ? C16 C17 C18 C19 -0.2(9) . . . . ? C15 C14 C19 C18 -0.2(9) . . . . ? P1 C14 C19 C18 175.1(5) . . . . ? C17 C18 C19 C14 0.4(9) . . . . ? C25 C20 C21 C22 0.4(9) . . . . ? P2 C20 C21 C22 173.5(5) . . . . ? C20 C21 C22 C23 -0.3(10) . . . . ? C21 C22 C23 C24 -0.1(11) . . . . ? C22 C23 C24 C25 0.5(10) . . . . ? C21 C20 C25 C24 -0.1(9) . . . . ? P2 C20 C25 C24 -172.6(5) . . . . ? C23 C24 C25 C20 -0.3(10) . . . . ? C31 C26 C27 C28 0.3(10) . . . . ? P2 C26 C27 C28 178.9(5) . . . . ? C26 C27 C28 C29 -1.8(11) . . . . ? C27 C28 C29 C30 2.3(12) . . . . ? C28 C29 C30 C31 -1.2(11) . . . . ? C27 C26 C31 C30 0.8(10) . . . . ? P2 C26 C31 C30 -177.8(5) . . . . ? C29 C30 C31 C26 -0.3(11) . . . . ? C37 C32 C33 C34 0.7(9) . . . . ? P2 C32 C33 C34 -179.2(5) . . . . ? C32 C33 C34 C35 -0.2(10) . . . . ? C33 C34 C35 C36 -0.2(10) . . . . ? C34 C35 C36 C37 0.1(10) . . . . ? C35 C36 C37 C32 0.5(9) . . . . ? C33 C32 C37 C36 -0.9(9) . . . . ? P2 C32 C37 C36 179.0(5) . . . . ? C43 C38 C39 C40 0.9(10) . . . . ? P3 C38 C39 C40 171.3(5) . . . . ? C38 C39 C40 C41 0.0(11) . . . . ? C39 C40 C41 C42 -1.6(13) . . . . ? C40 C41 C42 C43 2.1(13) . . . . ? C39 C38 C43 C42 -0.4(11) . . . . ? P3 C38 C43 C42 -170.6(6) . . . . ? C41 C42 C43 C38 -1.1(13) . . . . ? C49 C44 C45 C46 3.6(14) . . . . ? P3 C44 C45 C46 -171.8(8) . . . . ? C44 C45 C46 C47 -3.3(18) . . . . ? C45 C46 C47 C48 1(2) . . . . ? C46 C47 C48 C49 1(2) . . . . ? C47 C48 C49 C44 -0.2(18) . . . . ? C45 C44 C49 C48 -1.9(14) . . . . ? P3 C44 C49 C48 173.4(8) . . . . ? C55 C50 C51 C52 0.0(12) . . . . ? P3 C50 C51 C52 178.7(7) . . . . ? C50 C51 C52 C53 -2.4(14) . . . . ? C51 C52 C53 C54 2.8(14) . . . . ? C52 C53 C54 C55 -0.9(14) . . . . ? C51 C50 C55 C54 2.0(12) . . . . ? P3 C50 C55 C54 -176.8(6) . . . . ? C53 C54 C55 C50 -1.6(13) . . . . ? C61 C56 C57 C58 4.3(15) . . . . ? P4 C56 C57 C58 178.4(9) . . . . ? C56 C57 C58 C59 -1.2(18) . . . . ? C57 C58 C59 C60 -3.3(18) . . . . ? C58 C59 C60 C61 4.6(16) . . . . ? C57 C56 C61 C60 -3.0(12) . . . . ? P4 C56 C61 C60 -176.5(6) . . . . ? C59 C60 C61 C56 -1.4(13) . . . . ? C67 C62 C63 C64 0.7(10) . . . . ? P4 C62 C63 C64 177.3(5) . . . . ? C62 C63 C64 C65 -1.1(11) . . . . ? C63 C64 C65 C66 0.6(11) . . . . ? C64 C65 C66 C67 0.3(11) . . . . ? C63 C62 C67 C66 0.2(10) . . . . ? P4 C62 C67 C66 -176.2(5) . . . . ? C65 C66 C67 C62 -0.7(10) . . . . ? C73 C68 C69 C70 3.0(10) . . . . ? P4 C68 C69 C70 -172.7(5) . . . . ? C68 C69 C70 C71 -0.5(10) . . . . ? C69 C70 C71 C72 -1.5(11) . . . . ? C70 C71 C72 C73 1.1(12) . . . . ? C71 C72 C73 C68 1.5(12) . . . . ? C69 C68 C73 C72 -3.6(11) . . . . ? P4 C68 C73 C72 171.9(6) . . . . ? C80 C75 C76 C77 0.0 . . . . ? C74 C75 C76 C77 -168.3(10) . . . . ? C75 C76 C77 C78 0.0 . . . . ? C76 C77 C78 C79 0.0 . . . . ? C77 C78 C79 C80 0.0 . . . . ? C78 C79 C80 C75 0.0 . . . . ? C76 C75 C80 C79 0.0 . . . . ? C74 C75 C80 C79 168.7(10) . . . . ? C81' Cl1 C81 Cl2 97(8) . . . . ? C81 Cl1 C81' Cl2' 13(4) . . . . ? P4 Ag2 O1 S2 120.8(3) . . . . ? P3 Ag2 O1 S2 -87.9(3) . . . . ? O4 Ag2 O1 S2 14.2(3) . . . . ? O5 Ag1 O2 S2 -56.2(3) . . . . ? P2 Ag1 O2 S2 55.0(3) . . . . ? P1 Ag1 O2 S2 -166.3(3) . . . . ? P4 Ag2 O4 S1 -156.7(3) . . . . ? P3 Ag2 O4 S1 51.0(4) . . . . ? O1 Ag2 O4 S1 -53.0(3) . . . . ? P2 Ag1 O5 S1 -88.7(3) . . . . ? P1 Ag1 O5 S1 115.9(3) . . . . ? O2 Ag1 O5 S1 19.6(3) . . . . ? C13 C8 P1 C2 -138.7(5) . . . . ? C9 C8 P1 C2 39.8(5) . . . . ? C13 C8 P1 C14 111.4(5) . . . . ? C9 C8 P1 C14 -70.2(5) . . . . ? C13 C8 P1 Ag1 -13.0(5) . . . . ? C9 C8 P1 Ag1 165.4(4) . . . . ? C7 C2 P1 C8 -73.4(6) . . . . ? C3 C2 P1 C8 103.9(5) . . . . ? C7 C2 P1 C14 37.6(6) . . . . ? C3 C2 P1 C14 -145.1(5) . . . . ? C7 C2 P1 Ag1 164.9(4) . . . . ? C3 C2 P1 Ag1 -17.7(5) . . . . ? C19 C14 P1 C8 -179.6(4) . . . . ? C15 C14 P1 C8 -4.5(5) . . . . ? C19 C14 P1 C2 69.0(5) . . . . ? C15 C14 P1 C2 -115.9(5) . . . . ? C19 C14 P1 Ag1 -58.8(5) . . . . ? C15 C14 P1 Ag1 116.3(4) . . . . ? O5 Ag1 P1 C8 -138.2(2) . . . . ? P2 Ag1 P1 C8 72.05(19) . . . . ? O2 Ag1 P1 C8 -53.7(2) . . . . ? O5 Ag1 P1 C2 -18.3(2) . . . . ? P2 Ag1 P1 C2 -168.1(2) . . . . ? O2 Ag1 P1 C2 66.1(2) . . . . ? O5 Ag1 P1 C14 103.2(2) . . . . ? P2 Ag1 P1 C14 -46.5(2) . . . . ? O2 Ag1 P1 C14 -172.3(2) . . . . ? C25 C20 P2 C26 -6.9(6) . . . . ? C21 C20 P2 C26 -179.6(4) . . . . ? C25 C20 P2 C32 -117.1(5) . . . . ? C21 C20 P2 C32 70.2(5) . . . . ? C25 C20 P2 Ag1 113.8(5) . . . . ? C21 C20 P2 Ag1 -58.9(5) . . . . ? C31 C26 P2 C20 -95.8(6) . . . . ? C27 C26 P2 C20 85.6(5) . . . . ? C31 C26 P2 C32 14.8(6) . . . . ? C27 C26 P2 C32 -163.8(5) . . . . ? C31 C26 P2 Ag1 147.5(5) . . . . ? C27 C26 P2 Ag1 -31.1(6) . . . . ? C37 C32 P2 C20 -160.8(4) . . . . ? C33 C32 P2 C20 19.1(5) . . . . ? C37 C32 P2 C26 88.5(5) . . . . ? C33 C32 P2 C26 -91.6(5) . . . . ? C37 C32 P2 Ag1 -40.0(5) . . . . ? C33 C32 P2 Ag1 139.9(4) . . . . ? O5 Ag1 P2 C20 149.2(2) . . . . ? P1 Ag1 P2 C20 -61.4(2) . . . . ? O2 Ag1 P2 C20 60.0(2) . . . . ? O5 Ag1 P2 C26 -95.2(2) . . . . ? P1 Ag1 P2 C26 54.2(2) . . . . ? O2 Ag1 P2 C26 175.6(2) . . . . ? O5 Ag1 P2 C32 29.3(3) . . . . ? P1 Ag1 P2 C32 178.7(2) . . . . ? O2 Ag1 P2 C32 -59.9(2) . . . . ? C45 C44 P3 C38 104.2(7) . . . . ? C49 C44 P3 C38 -71.1(7) . . . . ? C45 C44 P3 C50 -145.6(7) . . . . ? C49 C44 P3 C50 39.1(8) . . . . ? C45 C44 P3 Ag2 -18.8(8) . . . . ? C49 C44 P3 Ag2 165.9(6) . . . . ? C43 C38 P3 C44 -17.3(6) . . . . ? C39 C38 P3 C44 172.5(5) . . . . ? C43 C38 P3 C50 -126.8(6) . . . . ? C39 C38 P3 C50 63.0(6) . . . . ? C43 C38 P3 Ag2 108.1(6) . . . . ? C39 C38 P3 Ag2 -62.0(5) . . . . ? C55 C50 P3 C44 84.0(7) . . . . ? C51 C50 P3 C44 -94.7(7) . . . . ? C55 C50 P3 C38 -167.9(6) . . . . ? C51 C50 P3 C38 13.4(8) . . . . ? C55 C50 P3 Ag2 -44.0(7) . . . . ? C51 C50 P3 Ag2 137.3(6) . . . . ? P4 Ag2 P3 C44 -83.6(3) . . . . ? O1 Ag2 P3 C44 139.4(3) . . . . ? O4 Ag2 P3 C44 55.7(3) . . . . ? P4 Ag2 P3 C38 158.5(3) . . . . ? O1 Ag2 P3 C38 21.6(3) . . . . ? O4 Ag2 P3 C38 -62.1(3) . . . . ? P4 Ag2 P3 C50 38.3(3) . . . . ? O1 Ag2 P3 C50 -98.6(3) . . . . ? O4 Ag2 P3 C50 177.7(3) . . . . ? C61 C56 P4 C68 -117.5(7) . . . . ? C57 C56 P4 C68 68.9(7) . . . . ? C61 C56 P4 C62 -8.1(7) . . . . ? C57 C56 P4 C62 178.3(7) . . . . ? C61 C56 P4 Ag2 115.9(6) . . . . ? C57 C56 P4 Ag2 -57.7(7) . . . . ? C73 C68 P4 C56 34.6(6) . . . . ? C69 C68 P4 C56 -149.8(5) . . . . ? C73 C68 P4 C62 -75.4(6) . . . . ? C69 C68 P4 C62 100.2(5) . . . . ? C73 C68 P4 Ag2 157.5(5) . . . . ? C69 C68 P4 Ag2 -26.9(6) . . . . ? C63 C62 P4 C56 104.4(5) . . . . ? C67 C62 P4 C56 -79.2(6) . . . . ? C63 C62 P4 C68 -146.2(5) . . . . ? C67 C62 P4 C68 30.2(6) . . . . ? C63 C62 P4 Ag2 -17.6(5) . . . . ? C67 C62 P4 Ag2 158.8(5) . . . . ? P3 Ag2 P4 C56 -34.0(3) . . . . ? O1 Ag2 P4 C56 103.0(3) . . . . ? O4 Ag2 P4 C56 -172.2(3) . . . . ? P3 Ag2 P4 C68 -153.3(2) . . . . ? O1 Ag2 P4 C68 -16.3(2) . . . . ? O4 Ag2 P4 C68 68.5(3) . . . . ? P3 Ag2 P4 C62 84.7(2) . . . . ? O1 Ag2 P4 C62 -138.4(2) . . . . ? O4 Ag2 P4 C62 -53.5(2) . . . . ? Ag1 O5 S1 O6 142.0(4) . . . . ? Ag1 O5 S1 O4 -89.5(4) . . . . ? Ag1 O5 S1 C1 27.9(4) . . . . ? Ag2 O4 S1 O6 -86.1(4) . . . . ? Ag2 O4 S1 O5 146.3(3) . . . . ? Ag2 O4 S1 C1 29.2(4) . . . . ? S2 C1 S1 O6 164.6(4) . . . . ? S2 C1 S1 O5 -76.6(4) . . . . ? S2 C1 S1 O4 43.4(4) . . . . ? Ag1 O2 S2 O3 -85.1(3) . . . . ? Ag1 O2 S2 O1 145.4(3) . . . . ? Ag1 O2 S2 C1 29.1(4) . . . . ? Ag2 O1 S2 O3 146.1(3) . . . . ? Ag2 O1 S2 O2 -83.9(3) . . . . ? Ag2 O1 S2 C1 32.2(3) . . . . ? S1 C1 S2 O3 164.4(3) . . . . ? S1 C1 S2 O2 44.0(4) . . . . ? S1 C1 S2 O1 -76.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 25.35 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.302 _refine_diff_density_min -1.195 _refine_diff_density_rms 0.109