# Supplementary Material (ESI) for Chemical Communications # This journal is (c) The Royal Society of Chemistry 2007 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _publ_section_title ;General formation of trigonal-prismatic [Ag6X5(dppf)3]+ (X = Cl, Br, I) through an unusual ligand migration from NiX2(dppf) to AgOTf ; _publ_contact_author_name 'Prof. Tzi Sum Andy Hor' _publ_contact_author_email ANDYHOR@NUS.EDU.SG loop_ _publ_author_name 'Tzi Sum Andy Hor' L.L.Koh 'Peili Teo.' # Attachment 'Complex_1.cif' data_5176 _database_code_depnum_ccdc_archive 'CCDC 647357' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C105 H87.50 Ag6 Cl9.50 F3 Fe3 O3 P6 S' _chemical_formula_weight 2823.67 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' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 14.3332(9) _cell_length_b 16.8136(10) _cell_length_c 22.5538(13) _cell_angle_alpha 82.9690(10) _cell_angle_beta 79.3730(10) _cell_angle_gamma 85.157(2) _cell_volume 5291.2(5) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8456 _cell_measurement_theta_min 2.21 _cell_measurement_theta_max 22.69 _exptl_crystal_description PLATE _exptl_crystal_colour YELLOW _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.772 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2792 _exptl_absorpt_coefficient_mu 1.889 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.6198 _exptl_absorpt_correction_T_max 0.8336 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 57532 _diffrn_reflns_av_R_equivalents 0.0472 _diffrn_reflns_av_sigmaI/netI 0.0511 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 1.45 _diffrn_reflns_theta_max 25.00 _reflns_number_total 18600 _reflns_number_gt 14634 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. Restraints in bond lengths and thermal parameters were applied to the disordered CHCl3 and CH2Cl2 pair to prevent excessive shifting in fnal 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^)+(0.0505P)^2^+7.4283P] 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 18600 _refine_ls_number_parameters 1247 _refine_ls_number_restraints 28 _refine_ls_R_factor_all 0.0681 _refine_ls_R_factor_gt 0.0502 _refine_ls_wR_factor_ref 0.1182 _refine_ls_wR_factor_gt 0.1104 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.054 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.96906(3) 0.85281(3) 0.68926(2) 0.04094(12) Uani 1 1 d . . . Ag2 Ag 0.76179(3) 0.75948(3) 0.65015(2) 0.04299(12) Uani 1 1 d . . . Ag3 Ag 0.99656(3) 0.64606(3) 0.65352(2) 0.04082(12) Uani 1 1 d . . . Ag4 Ag 0.87449(4) 0.83228(3) 0.82951(2) 0.05935(16) Uani 1 1 d . . . Ag5 Ag 0.71156(3) 0.69759(3) 0.79614(2) 0.05150(14) Uani 1 1 d . . . Ag6 Ag 0.94347(3) 0.60184(3) 0.79328(2) 0.04452(13) Uani 1 1 d . . . Fe1 Fe 1.08156(5) 1.03179(4) 0.80251(3) 0.02950(18) Uani 1 1 d . . . Fe2 Fe 1.16440(5) 0.41828(4) 0.72381(3) 0.03200(18) Uani 1 1 d . . . Fe3 Fe 0.43648(6) 0.73117(5) 0.72127(4) 0.03587(19) Uani 1 1 d . . . Cl1 Cl 0.78199(9) 0.84171(8) 0.74511(6) 0.0352(3) Uani 1 1 d . . . Cl2 Cl 0.83395(10) 0.68546(9) 0.87190(6) 0.0423(3) Uani 1 1 d . . . Cl3 Cl 0.81892(10) 0.62207(8) 0.70800(6) 0.0369(3) Uani 1 1 d . . . Cl4 Cl 1.04082(10) 0.72412(8) 0.74579(6) 0.0375(3) Uani 1 1 d . . . Cl5 Cl 0.93462(10) 0.78331(8) 0.59861(6) 0.0340(3) Uani 1 1 d . . . P1 P 1.03995(10) 0.97875(8) 0.66713(6) 0.0283(3) Uani 1 1 d . . . P2 P 0.93618(11) 0.90064(9) 0.89795(6) 0.0351(3) Uani 1 1 d . . . P3 P 1.13126(10) 0.56557(8) 0.60984(6) 0.0293(3) Uani 1 1 d . . . P4 P 0.97001(10) 0.46376(8) 0.83001(6) 0.0308(3) Uani 1 1 d . . . P5 P 0.55064(11) 0.68452(9) 0.84568(7) 0.0363(3) Uani 1 1 d . . . P6 P 0.62149(10) 0.79511(8) 0.60895(6) 0.0291(3) Uani 1 1 d . . . C1 C 1.1183(4) 0.9935(3) 0.7186(2) 0.0295(12) Uani 1 1 d . . . C2 C 1.1701(4) 1.0610(4) 0.7224(3) 0.0408(14) Uani 1 1 d . . . H2 H 1.1681 1.1125 0.6970 0.049 Uiso 1 1 calc R . . C3 C 1.2231(4) 1.0418(4) 0.7693(3) 0.0483(16) Uani 1 1 d . . . H3 H 1.2644 1.0775 0.7822 0.058 Uiso 1 1 calc R . . C4 C 1.2049(4) 0.9623(4) 0.7956(3) 0.0426(15) Uani 1 1 d . . . H4 H 1.2322 0.9330 0.8294 0.051 Uiso 1 1 calc R . . C5 C 1.1420(4) 0.9327(3) 0.7636(2) 0.0299(12) Uani 1 1 d . . . H5 H 1.1172 0.8792 0.7719 0.036 Uiso 1 1 calc R . . C6 C 0.9747(4) 0.9995(3) 0.8717(2) 0.0337(12) Uani 1 1 d . . . C7 C 1.0418(4) 1.0432(3) 0.8921(2) 0.0356(13) Uani 1 1 d . . . H7 H 1.0791 1.0232 0.9238 0.043 Uiso 1 1 calc R . . C8 C 1.0461(5) 1.1198(3) 0.8587(3) 0.0477(16) Uani 1 1 d . . . H8 H 1.0870 1.1619 0.8630 0.057 Uiso 1 1 calc R . . C9 C 0.9821(5) 1.1254(4) 0.8178(3) 0.0483(16) Uani 1 1 d . . . H9 H 0.9712 1.1717 0.7884 0.058 Uiso 1 1 calc R . . C10 C 0.9376(4) 1.0516(4) 0.8252(2) 0.0395(14) Uani 1 1 d . . . H10 H 0.8904 1.0384 0.8022 0.047 Uiso 1 1 calc R . . C11 C 1.2025(4) 0.5140(3) 0.6625(2) 0.0328(12) Uani 1 1 d . . . C12 C 1.2707(4) 0.4472(4) 0.6548(3) 0.0427(14) Uani 1 1 d . . . H12 H 1.2892 0.4200 0.6180 0.051 Uiso 1 1 calc R . . C13 C 1.3079(4) 0.4282(4) 0.7089(3) 0.0511(17) Uani 1 1 d . . . H13 H 1.3557 0.3847 0.7164 0.061 Uiso 1 1 calc R . . C14 C 1.2626(4) 0.4815(4) 0.7512(3) 0.0461(15) Uani 1 1 d . . . H14 H 1.2733 0.4810 0.7929 0.055 Uiso 1 1 calc R . . C15 C 1.1976(4) 0.5341(3) 0.7230(2) 0.0331(12) Uani 1 1 d . . . H15 H 1.1556 0.5767 0.7417 0.040 Uiso 1 1 calc R . . C16 C 1.0402(4) 0.3953(3) 0.7816(2) 0.0321(12) Uani 1 1 d . . . C17 C 1.1146(4) 0.3373(3) 0.7955(3) 0.0378(13) Uani 1 1 d . . . H17 H 1.1377 0.3273 0.8341 0.045 Uiso 1 1 calc R . . C18 C 1.1493(4) 0.2977(3) 0.7431(3) 0.0420(14) Uani 1 1 d . . . H18 H 1.2008 0.2555 0.7392 0.050 Uiso 1 1 calc R . . C19 C 1.0969(4) 0.3295(3) 0.6976(3) 0.0428(15) Uani 1 1 d . . . H19 H 1.1061 0.3134 0.6565 0.051 Uiso 1 1 calc R . . C20 C 1.0300(4) 0.3901(3) 0.7208(2) 0.0355(13) Uani 1 1 d . . . H20 H 0.9846 0.4225 0.6988 0.043 Uiso 1 1 calc R . . C31 C 0.4602(4) 0.7367(3) 0.8069(2) 0.0360(13) Uani 1 1 d . . . C32 C 0.3664(4) 0.7145(4) 0.8081(2) 0.0439(15) Uani 1 1 d . . . H32 H 0.3389 0.6648 0.8286 0.053 Uiso 1 1 calc R . . C33 C 0.3193(5) 0.7774(4) 0.7748(3) 0.0551(18) Uani 1 1 d . . . H33 H 0.2537 0.7787 0.7679 0.066 Uiso 1 1 calc R . . C34 C 0.3843(5) 0.8371(4) 0.7522(3) 0.0565(18) Uani 1 1 d . . . H34 H 0.3714 0.8871 0.7269 0.068 Uiso 1 1 calc R . . C35 C 0.4703(5) 0.8130(3) 0.7723(3) 0.0459(15) Uani 1 1 d . . . H35 H 0.5279 0.8430 0.7633 0.055 Uiso 1 1 calc R . . C36 C 0.5248(4) 0.7330(3) 0.6390(2) 0.0336(13) Uani 1 1 d . . . C37 C 0.4268(4) 0.7447(4) 0.6323(3) 0.0462(15) Uani 1 1 d . . . H37 H 0.3976 0.7915 0.6106 0.055 Uiso 1 1 calc R . . C38 C 0.3802(5) 0.6761(5) 0.6616(3) 0.062(2) Uani 1 1 d . . . H38 H 0.3126 0.6680 0.6643 0.074 Uiso 1 1 calc R . . C39 C 0.4456(5) 0.6224(4) 0.6877(3) 0.0535(18) Uani 1 1 d . . . H39 H 0.4316 0.5706 0.7115 0.064 Uiso 1 1 calc R . . C40 C 0.5348(4) 0.6564(3) 0.6741(2) 0.0387(14) Uani 1 1 d . . . H40 H 0.5935 0.6323 0.6870 0.046 Uiso 1 1 calc R . . C1A C 1.1173(4) 0.9845(3) 0.5930(2) 0.0317(12) Uani 1 1 d . . . C2A C 1.0876(4) 1.0221(4) 0.5409(3) 0.0416(14) Uani 1 1 d . . . H2A H 1.0291 1.0511 0.5437 0.050 Uiso 1 1 calc R . . C3A C 1.1451(5) 1.0167(4) 0.4841(3) 0.0550(18) Uani 1 1 d . . . H3A H 1.1249 1.0425 0.4494 0.066 Uiso 1 1 calc R . . C4A C 1.2311(5) 0.9735(4) 0.4796(3) 0.0543(18) Uani 1 1 d . . . H4A H 1.2695 0.9699 0.4418 0.065 Uiso 1 1 calc R . . C5A C 1.2603(5) 0.9358(5) 0.5310(3) 0.062(2) Uani 1 1 d . . . H5A H 1.3184 0.9060 0.5279 0.075 Uiso 1 1 calc R . . C6A C 1.2050(4) 0.9413(4) 0.5874(3) 0.0494(16) Uani 1 1 d . . . H6A H 1.2264 0.9160 0.6218 0.059 Uiso 1 1 calc R . . C1B C 0.9564(4) 1.0654(3) 0.6643(2) 0.0336(12) Uani 1 1 d . . . C2B C 0.9809(4) 1.1438(4) 0.6516(3) 0.0520(17) Uani 1 1 d . . . H2B H 1.0448 1.1543 0.6404 0.062 Uiso 1 1 calc R . . C3B C 0.9129(5) 1.2074(4) 0.6552(3) 0.0609(19) Uani 1 1 d . . . H3B H 0.9314 1.2599 0.6471 0.073 Uiso 1 1 calc R . . C4B C 0.8185(5) 1.1930(4) 0.6706(3) 0.0589(19) Uani 1 1 d . . . H4B H 0.7725 1.2355 0.6733 0.071 Uiso 1 1 calc R . . C5B C 0.7927(5) 1.1158(4) 0.6820(3) 0.0612(19) Uani 1 1 d . . . H5B H 0.7286 1.1056 0.6919 0.073 Uiso 1 1 calc R . . C6B C 0.8610(4) 1.0522(4) 0.6791(3) 0.0464(15) Uani 1 1 d . . . H6B H 0.8421 0.9998 0.6873 0.056 Uiso 1 1 calc R . . C1C C 1.0339(4) 0.8421(3) 0.9263(2) 0.0337(13) Uani 1 1 d . . . C2C C 1.0615(5) 0.8550(4) 0.9798(3) 0.0447(15) Uani 1 1 d . . . H2C H 1.0317 0.8969 1.0010 0.054 Uiso 1 1 calc R . . C3C C 1.1327(5) 0.8063(4) 1.0021(3) 0.0575(18) Uani 1 1 d . . . H3C H 1.1499 0.8155 1.0384 0.069 Uiso 1 1 calc R . . C4C C 1.1776(5) 0.7452(4) 0.9714(3) 0.0578(18) Uani 1 1 d . . . H4C H 1.2256 0.7127 0.9865 0.069 Uiso 1 1 calc R . . C5C C 1.1518(5) 0.7319(4) 0.9178(3) 0.0554(19) Uani 1 1 d . . . H5C H 1.1830 0.6907 0.8963 0.066 Uiso 1 1 calc R . . C6C C 1.0802(5) 0.7791(4) 0.8960(3) 0.0449(15) Uani 1 1 d . . . H6C H 1.0625 0.7687 0.8602 0.054 Uiso 1 1 calc R . . C1D C 0.8499(4) 0.9145(4) 0.9670(3) 0.0406(14) Uani 1 1 d . . . C2D C 0.8105(4) 0.9900(4) 0.9795(3) 0.0482(16) Uani 1 1 d . . . H2D H 0.8298 1.0352 0.9534 0.058 Uiso 1 1 calc R . . C3D C 0.7421(5) 0.9980(5) 1.0311(3) 0.0624(19) Uani 1 1 d . . . H3D H 0.7151 1.0487 1.0393 0.075 Uiso 1 1 calc R . . C4D C 0.7145(5) 0.9322(6) 1.0698(3) 0.067(2) Uani 1 1 d . . . H4D H 0.6691 0.9381 1.1044 0.080 Uiso 1 1 calc R . . C5D C 0.7529(6) 0.8577(5) 1.0579(3) 0.071(2) Uani 1 1 d . . . H5D H 0.7338 0.8129 1.0845 0.085 Uiso 1 1 calc R . . C6D C 0.8196(5) 0.8487(4) 1.0068(3) 0.063(2) Uani 1 1 d . . . H6D H 0.8448 0.7976 0.9987 0.075 Uiso 1 1 calc R . . C1E C 1.2137(4) 0.6269(3) 0.5552(2) 0.0386(14) Uani 1 1 d . . . C2E C 1.1763(5) 0.6961(4) 0.5261(3) 0.0479(16) Uani 1 1 d . . . H2E H 1.1117 0.7108 0.5360 0.058 Uiso 1 1 calc R . . C3E C 1.2341(6) 0.7439(5) 0.4823(3) 0.073(2) Uani 1 1 d . . . H3E H 1.2083 0.7902 0.4627 0.088 Uiso 1 1 calc R . . C4E C 1.3293(7) 0.7226(6) 0.4678(3) 0.081(3) Uani 1 1 d . . . H4E H 1.3684 0.7547 0.4387 0.097 Uiso 1 1 calc R . . C5E C 1.3673(6) 0.6535(6) 0.4964(4) 0.077(2) Uani 1 1 d . . . H5E H 1.4317 0.6387 0.4863 0.092 Uiso 1 1 calc R . . C6E C 1.3096(5) 0.6064(4) 0.5402(3) 0.0518(17) Uani 1 1 d . . . H6E H 1.3357 0.5602 0.5597 0.062 Uiso 1 1 calc R . . C1F C 1.1050(4) 0.4870(3) 0.5676(2) 0.0356(13) Uani 1 1 d . . . C2F C 1.1756(5) 0.4466(4) 0.5287(3) 0.0508(16) Uani 1 1 d . . . H2F H 1.2375 0.4628 0.5213 0.061 Uiso 1 1 calc R . . C3F C 1.1544(6) 0.3834(4) 0.5014(3) 0.064(2) Uani 1 1 d . . . H3F H 1.2016 0.3574 0.4752 0.077 Uiso 1 1 calc R . . C4F C 1.0621(6) 0.3585(4) 0.5132(3) 0.063(2) Uani 1 1 d . . . H4F H 1.0477 0.3143 0.4963 0.076 Uiso 1 1 calc R . . C5F C 0.9924(5) 0.3996(4) 0.5498(3) 0.0498(17) Uani 1 1 d . . . H5F H 0.9302 0.3843 0.5563 0.060 Uiso 1 1 calc R . . C6F C 1.0133(4) 0.4633(3) 0.5770(2) 0.0339(13) Uani 1 1 d . . . H6F H 0.9652 0.4904 0.6019 0.041 Uiso 1 1 calc R . . C1G C 0.8598(4) 0.4137(4) 0.8574(3) 0.0417(15) Uani 1 1 d . . . C2G C 0.7825(4) 0.4575(4) 0.8868(3) 0.0558(18) Uani 1 1 d . . . H2G H 0.7882 0.5102 0.8934 0.067 Uiso 1 1 calc R . . C3G C 0.6965(5) 0.4223(6) 0.9062(4) 0.078(3) Uani 1 1 d . . . H3G H 0.6448 0.4514 0.9263 0.093 Uiso 1 1 calc R . . C4G C 0.6873(6) 0.3455(6) 0.8962(4) 0.087(3) Uani 1 1 d . . . H4G H 0.6294 0.3224 0.9094 0.105 Uiso 1 1 calc R . . C5G C 0.7625(6) 0.3024(5) 0.8668(4) 0.086(3) Uani 1 1 d . . . H5G H 0.7554 0.2500 0.8600 0.103 Uiso 1 1 calc R . . C6G C 0.8491(5) 0.3355(4) 0.8471(4) 0.062(2) Uani 1 1 d . . . H6G H 0.9001 0.3055 0.8270 0.074 Uiso 1 1 calc R . . C1H C 1.0313(4) 0.4530(3) 0.8946(2) 0.0351(13) Uani 1 1 d . . . C2H C 1.0190(4) 0.3893(4) 0.9396(3) 0.0465(15) Uani 1 1 d . . . H2H H 0.9752 0.3518 0.9389 0.056 Uiso 1 1 calc R . . C3H C 1.0713(5) 0.3811(4) 0.9857(3) 0.0550(18) Uani 1 1 d . . . H3H H 1.0631 0.3377 1.0155 0.066 Uiso 1 1 calc R . . C4H C 1.1348(5) 0.4357(4) 0.9879(3) 0.0583(19) Uani 1 1 d . . . H4H H 1.1705 0.4294 1.0189 0.070 Uiso 1 1 calc R . . C5H C 1.1461(5) 0.4996(4) 0.9447(3) 0.066(2) Uani 1 1 d . . . H5H H 1.1891 0.5374 0.9464 0.079 Uiso 1 1 calc R . . C6H C 1.0937(5) 0.5088(4) 0.8979(3) 0.0521(17) Uani 1 1 d . . . H6H H 1.1011 0.5531 0.8688 0.063 Uiso 1 1 calc R . . C1I C 0.5277(5) 0.7243(4) 0.9194(3) 0.0440(15) Uani 1 1 d . . . C2I C 0.4491(5) 0.7723(4) 0.9392(3) 0.0562(18) Uani 1 1 d . . . H2I H 0.4021 0.7848 0.9155 0.067 Uiso 1 1 calc R . . C3I C 0.4398(7) 0.8022(5) 0.9944(3) 0.076(2) Uani 1 1 d . . . H3I H 0.3856 0.8341 1.0079 0.091 Uiso 1 1 calc R . . C4I C 0.5080(7) 0.7862(5) 1.0298(3) 0.077(2) Uani 1 1 d . . . H4I H 0.5014 0.8078 1.0665 0.092 Uiso 1 1 calc R . . C5I C 0.5863(6) 0.7378(5) 1.0105(3) 0.072(2) Uani 1 1 d . . . H5I H 0.6327 0.7254 1.0347 0.087 Uiso 1 1 calc R . . C6I C 0.5971(5) 0.7073(4) 0.9552(3) 0.0566(18) Uani 1 1 d . . . H6I H 0.6512 0.6751 0.9420 0.068 Uiso 1 1 calc R . . C1J C 0.5106(4) 0.5833(3) 0.8608(3) 0.0418(14) Uani 1 1 d . . . C2J C 0.4479(5) 0.5575(4) 0.9121(4) 0.066(2) Uani 1 1 d . . . H2J H 0.4281 0.5904 0.9429 0.080 Uiso 1 1 calc R . . C3J C 0.4144(6) 0.4809(5) 0.9170(5) 0.091(3) Uani 1 1 d . . . H3J H 0.3718 0.4629 0.9514 0.109 Uiso 1 1 calc R . . C4J C 0.4435(7) 0.4321(5) 0.8721(6) 0.091(3) Uani 1 1 d . . . H4J H 0.4202 0.3815 0.8755 0.109 Uiso 1 1 calc R . . C5J C 0.5060(8) 0.4578(4) 0.8229(4) 0.084(3) Uani 1 1 d . . . H5J H 0.5260 0.4244 0.7924 0.100 Uiso 1 1 calc R . . C6J C 0.5404(6) 0.5317(4) 0.8168(3) 0.0612(19) Uani 1 1 d . . . H6J H 0.5846 0.5478 0.7827 0.073 Uiso 1 1 calc R . . C1K C 0.6421(4) 0.7862(3) 0.5275(2) 0.0290(12) Uani 1 1 d . . . C2K C 0.7164(5) 0.8237(4) 0.4920(3) 0.0599(19) Uani 1 1 d . . . H2K H 0.7541 0.8527 0.5098 0.072 Uiso 1 1 calc R . . C3K C 0.7369(6) 0.8199(5) 0.4308(3) 0.071(2) Uani 1 1 d . . . H3K H 0.7876 0.8466 0.4074 0.085 Uiso 1 1 calc R . . C4K C 0.6834(5) 0.7773(4) 0.4043(3) 0.0565(19) Uani 1 1 d . . . H4K H 0.6970 0.7748 0.3626 0.068 Uiso 1 1 calc R . . C5K C 0.6114(5) 0.7390(5) 0.4379(3) 0.074(2) Uani 1 1 d . . . H5K H 0.5750 0.7094 0.4196 0.088 Uiso 1 1 calc R . . C6K C 0.5899(5) 0.7427(5) 0.5003(3) 0.067(2) Uani 1 1 d . . . H6K H 0.5395 0.7153 0.5234 0.080 Uiso 1 1 calc R . . C1L C 0.5705(4) 0.8970(3) 0.6154(2) 0.0327(12) Uani 1 1 d . . . C2L C 0.5066(4) 0.9341(4) 0.5799(3) 0.0459(15) Uani 1 1 d . . . H2L H 0.4937 0.9090 0.5481 0.055 Uiso 1 1 calc R . . C3L C 0.4618(5) 1.0086(4) 0.5914(3) 0.0587(19) Uani 1 1 d . . . H3L H 0.4186 1.0330 0.5676 0.070 Uiso 1 1 calc R . . C4L C 0.4815(5) 1.0461(4) 0.6381(3) 0.0607(19) Uani 1 1 d . . . H4L H 0.4500 1.0952 0.6464 0.073 Uiso 1 1 calc R . . C5L C 0.5466(5) 1.0121(4) 0.6723(3) 0.0528(17) Uani 1 1 d . . . H5L H 0.5607 1.0386 0.7032 0.063 Uiso 1 1 calc R . . C6L C 0.5917(4) 0.9380(3) 0.6609(3) 0.0361(13) Uani 1 1 d . . . H6L H 0.6368 0.9153 0.6838 0.043 Uiso 1 1 calc R . . C1S C 0.7241(11) 0.4575(12) 0.6205(8) 0.217(9) Uani 1 1 d . . . H1S1 H 0.7604 0.5046 0.6069 0.260 Uiso 1 1 calc R . . H1S2 H 0.7444 0.4198 0.5906 0.260 Uiso 1 1 calc R . . Cl1B Cl 0.6201(6) 0.4829(4) 0.6194(4) 0.368(6) Uani 1 1 d . . . Cl1A Cl 0.7595(4) 0.4097(3) 0.6955(3) 0.237(3) Uani 1 1 d . . . C41 C 0.5241(6) 0.2432(4) 0.7390(4) 0.078(3) Uani 1 1 d . . . F1 F 0.5895(4) 0.2514(4) 0.7793(4) 0.143(3) Uani 1 1 d . . . F2 F 0.5155(3) 0.3163(3) 0.7141(3) 0.0998(17) Uani 1 1 d . . . F3 F 0.5731(3) 0.1976(3) 0.7003(3) 0.118(2) Uani 1 1 d . . . O1 O 0.3853(5) 0.2618(4) 0.8235(3) 0.101(2) Uani 1 1 d . . . O2 O 0.4492(4) 0.1266(3) 0.8073(3) 0.101(2) Uani 1 1 d . . . O3 O 0.3681(4) 0.2039(3) 0.7346(3) 0.0813(16) Uani 1 1 d . . . S1 S 0.41996(13) 0.20488(11) 0.78201(8) 0.0544(4) Uani 1 1 d . . . C2S C 0.5779(13) 0.0244(11) 0.8619(9) 0.150 Uiso 0.50 1 d PD A 1 H2S H 0.5267 0.0474 0.8404 0.180 Uiso 0.50 1 calc PR A 1 ClD Cl 0.6385(8) -0.0615(7) 0.8455(6) 0.203(4) Uani 0.50 1 d PDU A 1 ClC Cl 0.6772(7) 0.0775(8) 0.8627(6) 0.173(6) Uani 0.50 1 d PDU A 1 ClE Cl 0.5565(14) -0.0048(9) 0.9416(6) 0.418(12) Uani 0.50 1 d PDU A 1 C3S C 0.5969(16) 0.0247(10) 0.8942(12) 0.150 Uiso 0.50 1 d PD B 2 H3S1 H 0.5756 0.0358 0.9359 0.180 Uiso 0.50 1 calc PR B 2 H3S2 H 0.5434 0.0381 0.8733 0.180 Uiso 0.50 1 calc PR B 2 ClF Cl 0.6873(10) 0.0919(9) 0.8608(6) 0.081(3) Uiso 0.30 1 d PD B 2 ClG Cl 0.6238(8) -0.0780(6) 0.8948(5) 0.104(3) Uiso 0.30 1 d PD B 2 ClJ Cl 0.546(2) -0.0586(14) 0.8725(13) 0.197(9) Uiso 0.20 1 d PD C 3 ClH Cl 0.6821(19) 0.020(2) 0.8297(11) 0.192(10) Uiso 0.20 1 d PD C 3 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 0.0478(3) 0.0291(2) 0.0479(3) -0.0058(2) -0.0086(2) -0.0110(2) Ag2 0.0378(3) 0.0479(3) 0.0471(3) -0.0056(2) -0.0192(2) 0.0022(2) Ag3 0.0466(3) 0.0364(2) 0.0385(3) -0.00812(19) -0.0076(2) 0.0093(2) Ag4 0.0752(4) 0.0732(4) 0.0392(3) -0.0073(3) -0.0207(3) -0.0347(3) Ag5 0.0371(3) 0.0720(4) 0.0435(3) 0.0004(2) -0.0015(2) -0.0145(2) Ag6 0.0542(3) 0.0298(2) 0.0455(3) 0.0049(2) -0.0078(2) 0.0051(2) Fe1 0.0351(4) 0.0282(4) 0.0249(4) -0.0045(3) -0.0031(3) -0.0020(3) Fe2 0.0328(4) 0.0280(4) 0.0348(4) -0.0008(3) -0.0075(3) -0.0009(3) Fe3 0.0329(4) 0.0409(5) 0.0301(4) 0.0015(4) 0.0013(3) -0.0034(4) Cl1 0.0363(7) 0.0383(8) 0.0328(7) -0.0011(6) -0.0103(6) -0.0075(6) Cl2 0.0465(9) 0.0460(8) 0.0333(8) -0.0020(6) -0.0086(6) 0.0025(7) Cl3 0.0360(8) 0.0327(7) 0.0411(8) -0.0001(6) -0.0076(6) -0.0011(6) Cl4 0.0531(9) 0.0264(7) 0.0358(7) -0.0014(6) -0.0138(6) -0.0078(6) Cl5 0.0402(8) 0.0316(7) 0.0304(7) -0.0049(6) -0.0063(6) -0.0006(6) P1 0.0300(7) 0.0262(7) 0.0293(7) -0.0042(6) -0.0044(6) -0.0050(6) P2 0.0401(9) 0.0422(9) 0.0247(7) -0.0053(6) -0.0050(6) -0.0108(7) P3 0.0328(8) 0.0266(7) 0.0284(7) -0.0037(6) -0.0040(6) -0.0044(6) P4 0.0314(8) 0.0272(7) 0.0319(8) 0.0035(6) -0.0048(6) -0.0035(6) P5 0.0380(8) 0.0375(8) 0.0313(8) -0.0015(6) 0.0002(6) -0.0086(7) P6 0.0290(7) 0.0322(8) 0.0265(7) -0.0012(6) -0.0065(6) -0.0041(6) C1 0.036(3) 0.026(3) 0.024(3) -0.007(2) 0.005(2) -0.008(2) C2 0.045(4) 0.041(3) 0.036(3) -0.008(3) 0.002(3) -0.016(3) C3 0.041(4) 0.068(4) 0.041(4) -0.018(3) -0.004(3) -0.019(3) C4 0.036(3) 0.055(4) 0.039(3) -0.014(3) -0.009(3) 0.008(3) C5 0.032(3) 0.029(3) 0.027(3) -0.004(2) -0.003(2) 0.003(2) C6 0.038(3) 0.036(3) 0.027(3) -0.006(2) -0.003(2) 0.001(2) C7 0.044(3) 0.042(3) 0.022(3) -0.008(2) -0.003(2) -0.006(3) C8 0.074(5) 0.029(3) 0.038(3) -0.011(3) 0.001(3) -0.009(3) C9 0.070(5) 0.034(3) 0.033(3) -0.006(3) 0.000(3) 0.019(3) C10 0.034(3) 0.053(4) 0.029(3) -0.006(3) -0.005(2) 0.011(3) C11 0.031(3) 0.027(3) 0.037(3) 0.002(2) -0.002(2) -0.004(2) C12 0.031(3) 0.043(4) 0.050(4) -0.004(3) 0.000(3) 0.001(3) C13 0.030(3) 0.053(4) 0.068(5) 0.010(3) -0.014(3) 0.004(3) C14 0.041(4) 0.050(4) 0.051(4) 0.004(3) -0.019(3) -0.015(3) C15 0.030(3) 0.035(3) 0.038(3) -0.005(2) -0.009(2) -0.010(2) C16 0.034(3) 0.028(3) 0.034(3) 0.002(2) -0.006(2) -0.007(2) C17 0.048(4) 0.026(3) 0.038(3) 0.008(2) -0.012(3) -0.003(3) C18 0.054(4) 0.023(3) 0.047(4) -0.003(3) -0.006(3) 0.003(3) C19 0.059(4) 0.035(3) 0.037(3) -0.013(3) -0.003(3) -0.017(3) C20 0.032(3) 0.038(3) 0.037(3) 0.000(3) -0.007(2) -0.011(3) C31 0.038(3) 0.036(3) 0.029(3) -0.004(2) 0.006(2) -0.001(3) C32 0.039(3) 0.053(4) 0.030(3) 0.005(3) 0.011(3) 0.006(3) C33 0.039(4) 0.072(5) 0.041(4) 0.002(3) 0.010(3) 0.020(3) C34 0.069(5) 0.047(4) 0.042(4) 0.002(3) 0.004(3) 0.021(4) C35 0.064(4) 0.036(3) 0.033(3) -0.005(3) 0.004(3) 0.001(3) C36 0.034(3) 0.045(3) 0.024(3) -0.007(2) -0.005(2) -0.006(3) C37 0.036(3) 0.072(4) 0.031(3) -0.002(3) -0.006(3) -0.012(3) C38 0.050(4) 0.097(6) 0.040(4) -0.009(4) -0.001(3) -0.037(4) C39 0.073(5) 0.043(4) 0.043(4) -0.007(3) 0.006(3) -0.030(4) C40 0.046(4) 0.037(3) 0.032(3) -0.007(3) 0.001(3) -0.009(3) C1A 0.036(3) 0.030(3) 0.030(3) -0.010(2) -0.002(2) -0.011(2) C2A 0.048(4) 0.045(4) 0.035(3) -0.005(3) -0.017(3) -0.004(3) C3A 0.074(5) 0.060(4) 0.031(4) 0.008(3) -0.013(3) -0.019(4) C4A 0.056(4) 0.067(5) 0.040(4) -0.011(3) 0.002(3) -0.024(4) C5A 0.044(4) 0.086(5) 0.055(5) -0.022(4) -0.001(3) 0.009(4) C6A 0.045(4) 0.070(4) 0.031(3) -0.008(3) -0.004(3) 0.007(3) C1B 0.035(3) 0.030(3) 0.036(3) -0.005(2) -0.009(2) 0.001(2) C2B 0.033(3) 0.038(4) 0.084(5) 0.003(3) -0.012(3) -0.009(3) C3B 0.062(5) 0.027(3) 0.090(6) -0.001(3) -0.013(4) 0.003(3) C4B 0.050(4) 0.044(4) 0.077(5) 0.005(4) -0.009(4) 0.010(3) C5B 0.036(4) 0.055(4) 0.087(5) 0.004(4) -0.009(4) 0.006(3) C6B 0.041(4) 0.038(3) 0.061(4) 0.001(3) -0.015(3) -0.002(3) C1C 0.041(3) 0.031(3) 0.027(3) 0.000(2) 0.001(2) -0.011(2) C2C 0.061(4) 0.042(4) 0.033(3) -0.006(3) -0.018(3) 0.004(3) C3C 0.078(5) 0.049(4) 0.049(4) -0.002(3) -0.028(4) 0.002(4) C4C 0.054(4) 0.049(4) 0.066(5) 0.007(4) -0.011(4) 0.004(3) C5C 0.052(4) 0.040(4) 0.057(4) 0.005(3) 0.023(3) 0.007(3) C6C 0.057(4) 0.043(4) 0.029(3) -0.009(3) 0.010(3) -0.006(3) C1D 0.035(3) 0.055(4) 0.033(3) -0.008(3) -0.006(3) -0.010(3) C2D 0.045(4) 0.060(4) 0.037(4) 0.001(3) -0.008(3) 0.001(3) C3D 0.050(4) 0.081(5) 0.051(4) -0.011(4) -0.001(3) 0.010(4) C4D 0.039(4) 0.117(7) 0.045(4) -0.019(5) 0.003(3) -0.015(4) C5D 0.075(5) 0.086(6) 0.048(4) -0.003(4) 0.011(4) -0.034(5) C6D 0.070(5) 0.059(4) 0.056(4) -0.011(4) 0.014(4) -0.031(4) C1E 0.047(4) 0.042(3) 0.030(3) 0.000(3) -0.010(3) -0.017(3) C2E 0.056(4) 0.049(4) 0.038(4) 0.003(3) -0.008(3) -0.014(3) C3E 0.095(7) 0.065(5) 0.057(5) 0.022(4) -0.014(4) -0.030(5) C4E 0.088(7) 0.102(7) 0.050(5) 0.015(5) 0.002(4) -0.060(6) C5E 0.056(5) 0.108(7) 0.064(5) 0.013(5) 0.000(4) -0.043(5) C6E 0.048(4) 0.064(4) 0.046(4) 0.001(3) -0.010(3) -0.021(3) C1F 0.041(3) 0.033(3) 0.033(3) -0.003(2) -0.009(3) -0.002(3) C2F 0.052(4) 0.053(4) 0.050(4) -0.021(3) -0.011(3) 0.006(3) C3F 0.078(6) 0.056(4) 0.064(5) -0.030(4) -0.022(4) 0.018(4) C4F 0.102(6) 0.044(4) 0.056(4) -0.016(3) -0.039(4) -0.010(4) C5F 0.070(5) 0.046(4) 0.040(4) 0.002(3) -0.023(3) -0.018(3) C6F 0.042(3) 0.032(3) 0.031(3) 0.000(2) -0.014(3) -0.008(3) C1G 0.034(3) 0.048(4) 0.041(3) 0.014(3) -0.012(3) -0.006(3) C2G 0.040(4) 0.064(5) 0.059(4) 0.011(4) -0.007(3) -0.008(3) C3G 0.034(4) 0.105(7) 0.079(6) 0.031(5) 0.000(4) 0.002(4) C4G 0.053(5) 0.083(7) 0.120(8) 0.043(6) -0.026(5) -0.029(5) C5G 0.075(6) 0.065(5) 0.122(8) 0.021(5) -0.037(6) -0.031(5) C6G 0.051(4) 0.043(4) 0.091(6) 0.008(4) -0.015(4) -0.020(3) C1H 0.036(3) 0.035(3) 0.032(3) -0.002(2) -0.002(2) 0.001(3) C2H 0.051(4) 0.046(4) 0.041(4) 0.008(3) -0.007(3) -0.010(3) C3H 0.060(4) 0.061(4) 0.039(4) 0.017(3) -0.011(3) -0.001(4) C4H 0.069(5) 0.070(5) 0.039(4) 0.005(3) -0.027(3) 0.004(4) C5H 0.077(5) 0.059(5) 0.072(5) -0.005(4) -0.035(4) -0.021(4) C6H 0.064(4) 0.048(4) 0.049(4) 0.004(3) -0.025(3) -0.011(3) C1I 0.054(4) 0.045(4) 0.030(3) 0.005(3) 0.003(3) -0.021(3) C2I 0.065(5) 0.060(4) 0.039(4) -0.008(3) -0.002(3) 0.006(4) C3I 0.101(7) 0.077(6) 0.043(4) -0.019(4) 0.005(4) 0.007(5) C4I 0.098(7) 0.095(6) 0.040(4) -0.023(4) 0.003(4) -0.033(5) C5I 0.085(6) 0.099(6) 0.038(4) 0.001(4) -0.016(4) -0.036(5) C6I 0.060(4) 0.072(5) 0.037(4) 0.002(3) -0.005(3) -0.016(4) C1J 0.042(4) 0.032(3) 0.052(4) 0.001(3) -0.014(3) 0.000(3) C2J 0.054(4) 0.045(4) 0.089(6) 0.002(4) 0.014(4) -0.012(3) C3J 0.065(5) 0.056(5) 0.140(9) 0.025(6) -0.002(5) -0.027(4) C4J 0.103(7) 0.036(5) 0.150(10) 0.006(6) -0.063(7) -0.024(5) C5J 0.151(9) 0.035(4) 0.078(6) -0.008(4) -0.055(6) -0.002(5) C6J 0.090(6) 0.040(4) 0.054(4) 0.003(3) -0.021(4) -0.001(4) C1K 0.026(3) 0.035(3) 0.024(3) 0.000(2) -0.002(2) 0.000(2) C2K 0.069(5) 0.064(5) 0.045(4) -0.014(3) 0.012(3) -0.031(4) C3K 0.090(6) 0.079(5) 0.040(4) -0.004(4) 0.014(4) -0.037(5) C4K 0.052(4) 0.083(5) 0.029(3) -0.008(3) -0.001(3) 0.015(4) C5K 0.050(4) 0.130(7) 0.051(4) -0.039(5) -0.004(4) -0.029(5) C6K 0.043(4) 0.126(7) 0.037(4) -0.024(4) 0.005(3) -0.042(4) C1L 0.032(3) 0.034(3) 0.031(3) 0.000(2) -0.003(2) -0.001(2) C2L 0.050(4) 0.048(4) 0.040(4) -0.004(3) -0.014(3) 0.004(3) C3L 0.066(5) 0.051(4) 0.061(5) 0.000(3) -0.029(4) 0.020(3) C4L 0.069(5) 0.042(4) 0.068(5) -0.011(4) -0.010(4) 0.017(3) C5L 0.066(5) 0.043(4) 0.055(4) -0.012(3) -0.021(4) -0.002(3) C6L 0.037(3) 0.034(3) 0.039(3) -0.001(3) -0.011(3) -0.002(2) C1S 0.131(13) 0.29(2) 0.176(16) 0.033(15) 0.022(11) 0.085(14) Cl1B 0.389(10) 0.188(5) 0.461(11) -0.176(7) 0.180(9) 0.006(6) Cl1A 0.220(5) 0.142(4) 0.356(8) -0.070(4) -0.019(5) -0.053(3) C41 0.076(6) 0.026(4) 0.106(7) -0.003(4) 0.036(5) 0.016(4) F1 0.082(4) 0.144(6) 0.223(8) -0.013(5) -0.072(5) -0.033(4) F2 0.086(3) 0.062(3) 0.132(4) 0.019(3) 0.014(3) -0.004(3) F3 0.074(3) 0.081(3) 0.179(6) -0.040(4) 0.046(4) -0.006(3) O1 0.122(5) 0.107(5) 0.070(4) -0.045(4) 0.030(4) -0.032(4) O2 0.101(5) 0.065(4) 0.123(5) 0.045(4) -0.018(4) -0.006(3) O3 0.062(3) 0.101(4) 0.094(4) -0.020(3) -0.043(3) -0.002(3) S1 0.0513(10) 0.0559(11) 0.0544(11) -0.0026(8) -0.0064(8) -0.0055(8) ClD 0.192(10) 0.208(10) 0.231(11) -0.132(9) -0.049(8) 0.037(7) ClC 0.093(5) 0.180(10) 0.246(11) 0.088(8) -0.076(6) -0.070(5) ClE 0.45(2) 0.43(2) 0.318(18) 0.130(18) 0.007(18) -0.15(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 2.3839(14) . ? Ag1 Cl4 2.6072(14) . ? Ag1 Cl5 2.6161(14) . ? Ag1 Cl1 2.7554(14) . ? Ag1 Ag4 3.1925(7) . ? Ag2 P6 2.3697(14) . ? Ag2 Cl5 2.5768(14) . ? Ag2 Cl3 2.6548(14) . ? Ag2 Cl1 2.7576(14) . ? Ag2 Ag5 3.2949(7) . ? Ag3 P3 2.3901(15) . ? Ag3 Cl5 2.6472(14) . ? Ag3 Cl3 2.6559(14) . ? Ag3 Cl4 2.7843(14) . ? Ag3 Ag6 3.1152(7) . ? Ag4 P2 2.3654(15) . ? Ag4 Cl1 2.4954(14) . ? Ag4 Cl2 2.6087(16) . ? Ag5 P5 2.3857(15) . ? Ag5 Cl2 2.6454(15) . ? Ag5 Cl3 2.6630(15) . ? Ag5 Cl1 2.7418(14) . ? Ag6 P4 2.3909(14) . ? Ag6 Cl4 2.5914(14) . ? Ag6 Cl2 2.6071(15) . ? Ag6 Cl3 2.8294(14) . ? Fe1 C7 2.024(5) . ? Fe1 C4 2.027(6) . ? Fe1 C6 2.032(5) . ? Fe1 C5 2.033(5) . ? Fe1 C1 2.036(5) . ? Fe1 C8 2.037(6) . ? Fe1 C2 2.039(6) . ? Fe1 C10 2.041(6) . ? Fe1 C3 2.042(6) . ? Fe1 C9 2.049(6) . ? Fe2 C12 2.011(6) . ? Fe2 C11 2.030(5) . ? Fe2 C20 2.038(5) . ? Fe2 C16 2.039(5) . ? Fe2 C13 2.040(6) . ? Fe2 C15 2.040(5) . ? Fe2 C18 2.043(5) . ? Fe2 C17 2.043(5) . ? Fe2 C19 2.046(5) . ? Fe2 C14 2.055(6) . ? Fe3 C37 2.020(6) . ? Fe3 C34 2.026(6) . ? Fe3 C32 2.028(5) . ? Fe3 C33 2.035(6) . ? Fe3 C31 2.036(6) . ? Fe3 C38 2.038(7) . ? Fe3 C35 2.039(6) . ? Fe3 C40 2.042(6) . ? Fe3 C36 2.042(5) . ? Fe3 C39 2.049(6) . ? P1 C1 1.808(5) . ? P1 C1B 1.809(5) . ? P1 C1A 1.824(5) . ? P2 C6 1.792(6) . ? P2 C1C 1.812(6) . ? P2 C1D 1.828(6) . ? P3 C11 1.804(5) . ? P3 C1F 1.822(6) . ? P3 C1E 1.827(6) . ? P4 C16 1.799(6) . ? P4 C1H 1.818(6) . ? P4 C1G 1.822(6) . ? P5 C31 1.804(6) . ? P5 C1J 1.814(6) . ? P5 C1I 1.831(6) . ? P6 C36 1.788(5) . ? P6 C1L 1.817(5) . ? P6 C1K 1.828(5) . ? C1 C5 1.416(7) . ? C1 C2 1.426(7) . ? C2 C3 1.404(8) . ? C3 C4 1.419(9) . ? C4 C5 1.410(8) . ? C6 C7 1.429(7) . ? C6 C10 1.432(7) . ? C7 C8 1.411(8) . ? C8 C9 1.407(9) . ? C9 C10 1.419(9) . ? C11 C12 1.430(8) . ? C11 C15 1.432(7) . ? C12 C13 1.411(9) . ? C13 C14 1.421(9) . ? C14 C15 1.414(8) . ? C16 C20 1.421(7) . ? C16 C17 1.434(7) . ? C17 C18 1.417(8) . ? C18 C19 1.409(8) . ? C19 C20 1.418(8) . ? C31 C32 1.420(8) . ? C31 C35 1.421(8) . ? C32 C33 1.419(8) . ? C33 C34 1.411(10) . ? C34 C35 1.403(9) . ? C36 C37 1.435(8) . ? C36 C40 1.437(8) . ? C37 C38 1.411(9) . ? C38 C39 1.405(10) . ? C39 C40 1.411(8) . ? C1A C2A 1.386(8) . ? C1A C6A 1.390(8) . ? C2A C3A 1.397(9) . ? C3A C4A 1.372(9) . ? C4A C5A 1.371(9) . ? C5A C6A 1.377(9) . ? C1B C2B 1.374(8) . ? C1B C6B 1.376(8) . ? C2B C3B 1.384(9) . ? C3B C4B 1.368(9) . ? C4B C5B 1.361(9) . ? C5B C6B 1.387(8) . ? C1C C2C 1.384(7) . ? C1C C6C 1.386(8) . ? C2C C3C 1.383(9) . ? C3C C4C 1.360(9) . ? C4C C5C 1.377(10) . ? C5C C6C 1.370(9) . ? C1D C6D 1.383(8) . ? C1D C2D 1.384(8) . ? C2D C3D 1.389(9) . ? C3D C4D 1.362(10) . ? C4D C5D 1.362(11) . ? C5D C6D 1.370(10) . ? C1E C6E 1.378(9) . ? C1E C2E 1.382(8) . ? C2E C3E 1.388(9) . ? C3E C4E 1.371(11) . ? C4E C5E 1.378(12) . ? C5E C6E 1.380(9) . ? C1F C6F 1.377(8) . ? C1F C2F 1.398(8) . ? C2F C3F 1.373(9) . ? C3F C4F 1.391(10) . ? C4F C5F 1.368(10) . ? C5F C6F 1.378(8) . ? C1G C2G 1.385(9) . ? C1G C6G 1.390(9) . ? C2G C3G 1.386(9) . ? C3G C4G 1.358(12) . ? C4G C5G 1.359(12) . ? C5G C6G 1.379(10) . ? C1H C6H 1.368(8) . ? C1H C2H 1.381(7) . ? C2H C3H 1.376(9) . ? C3H C4H 1.358(9) . ? C4H C5H 1.358(9) . ? C5H C6H 1.391(9) . ? C1I C2I 1.367(9) . ? C1I C6I 1.383(9) . ? C2I C3I 1.381(9) . ? C3I C4I 1.363(11) . ? C4I C5I 1.364(11) . ? C5I C6I 1.386(10) . ? C1J C2J 1.377(9) . ? C1J C6J 1.381(9) . ? C2J C3J 1.396(10) . ? C3J C4J 1.366(13) . ? C4J C5J 1.342(13) . ? C5J C6J 1.358(10) . ? C1K C6K 1.358(8) . ? C1K C2K 1.359(8) . ? C2K C3K 1.365(9) . ? C3K C4K 1.351(10) . ? C4K C5K 1.325(10) . ? C5K C6K 1.392(9) . ? C1L C2L 1.385(8) . ? C1L C6L 1.395(7) . ? C2L C3L 1.390(9) . ? C3L C4L 1.374(10) . ? C4L C5L 1.365(9) . ? C5L C6L 1.385(8) . ? C1S Cl1B 1.519(15) . ? C1S Cl1A 1.920(16) . ? C41 F2 1.294(8) . ? C41 F3 1.301(8) . ? C41 F1 1.446(11) . ? C41 S1 1.749(8) . ? O1 S1 1.416(5) . ? O2 S1 1.430(5) . ? O3 S1 1.413(5) . ? C2S ClD 1.666(17) . ? C2S ClC 1.747(17) . ? C2S ClE 1.781(17) . ? C3S ClG 1.736(16) . ? C3S ClF 1.789(16) . ? ClJ ClH 2.42(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Ag1 Cl4 125.03(5) . . ? P1 Ag1 Cl5 118.13(5) . . ? Cl4 Ag1 Cl5 96.25(4) . . ? P1 Ag1 Cl1 121.41(5) . . ? Cl4 Ag1 Cl1 98.23(4) . . ? Cl5 Ag1 Cl1 89.99(4) . . ? P1 Ag1 Ag4 108.39(4) . . ? Cl4 Ag1 Ag4 68.93(4) . . ? Cl5 Ag1 Ag4 130.19(3) . . ? Cl1 Ag1 Ag4 48.94(3) . . ? P6 Ag2 Cl5 127.63(5) . . ? P6 Ag2 Cl3 130.37(5) . . ? Cl5 Ag2 Cl3 90.47(4) . . ? P6 Ag2 Cl1 115.45(5) . . ? Cl5 Ag2 Cl1 90.77(4) . . ? Cl3 Ag2 Cl1 90.90(4) . . ? P6 Ag2 Ag5 111.27(4) . . ? Cl5 Ag2 Ag5 120.44(3) . . ? Cl3 Ag2 Ag5 51.82(3) . . ? Cl1 Ag2 Ag5 52.97(3) . . ? P3 Ag3 Cl5 123.50(5) . . ? P3 Ag3 Cl3 136.57(5) . . ? Cl5 Ag3 Cl3 88.93(4) . . ? P3 Ag3 Cl4 110.56(5) . . ? Cl5 Ag3 Cl4 91.42(4) . . ? Cl3 Ag3 Cl4 94.89(4) . . ? P3 Ag3 Ag6 111.88(4) . . ? Cl5 Ag3 Ag6 122.05(3) . . ? Cl3 Ag3 Ag6 58.07(3) . . ? Cl4 Ag3 Ag6 51.74(3) . . ? P2 Ag4 Cl1 147.36(6) . . ? P2 Ag4 Cl2 113.47(5) . . ? Cl1 Ag4 Cl2 95.36(5) . . ? P2 Ag4 Ag1 118.82(4) . . ? Cl1 Ag4 Ag1 56.36(3) . . ? Cl2 Ag4 Ag1 114.02(4) . . ? P5 Ag5 Cl2 113.57(5) . . ? P5 Ag5 Cl3 131.75(5) . . ? Cl2 Ag5 Cl3 98.38(5) . . ? P5 Ag5 Cl1 123.16(5) . . ? Cl2 Ag5 Cl1 88.95(4) . . ? Cl3 Ag5 Cl1 91.07(4) . . ? P5 Ag5 Ag2 120.63(4) . . ? Cl2 Ag5 Ag2 124.78(4) . . ? Cl3 Ag5 Ag2 51.60(3) . . ? Cl1 Ag5 Ag2 53.41(3) . . ? P4 Ag6 Cl4 139.14(5) . . ? P4 Ag6 Cl2 113.81(5) . . ? Cl4 Ag6 Cl2 92.35(5) . . ? P4 Ag6 Cl3 111.94(5) . . ? Cl4 Ag6 Cl3 95.26(4) . . ? Cl2 Ag6 Cl3 95.22(4) . . ? P4 Ag6 Ag3 116.36(4) . . ? Cl4 Ag6 Ag3 57.53(3) . . ? Cl2 Ag6 Ag3 127.70(3) . . ? Cl3 Ag6 Ag3 52.81(3) . . ? C7 Fe1 C4 105.2(2) . . ? C7 Fe1 C6 41.3(2) . . ? C4 Fe1 C6 117.6(2) . . ? C7 Fe1 C5 127.6(2) . . ? C4 Fe1 C5 40.6(2) . . ? C6 Fe1 C5 109.5(2) . . ? C7 Fe1 C1 167.1(2) . . ? C4 Fe1 C1 69.0(2) . . ? C6 Fe1 C1 130.1(2) . . ? C5 Fe1 C1 40.7(2) . . ? C7 Fe1 C8 40.7(2) . . ? C4 Fe1 C8 124.4(3) . . ? C6 Fe1 C8 69.1(2) . . ? C5 Fe1 C8 163.6(2) . . ? C1 Fe1 C8 152.1(2) . . ? C7 Fe1 C2 149.1(2) . . ? C4 Fe1 C2 68.4(3) . . ? C6 Fe1 C2 168.7(2) . . ? C5 Fe1 C2 68.1(2) . . ? C1 Fe1 C2 41.0(2) . . ? C8 Fe1 C2 116.5(2) . . ? C7 Fe1 C10 68.8(2) . . ? C4 Fe1 C10 154.0(3) . . ? C6 Fe1 C10 41.2(2) . . ? C5 Fe1 C10 122.1(2) . . ? C1 Fe1 C10 111.0(2) . . ? C8 Fe1 C10 68.3(3) . . ? C2 Fe1 C10 129.8(2) . . ? C7 Fe1 C3 115.1(2) . . ? C4 Fe1 C3 40.8(2) . . ? C6 Fe1 C3 150.3(2) . . ? C5 Fe1 C3 68.1(2) . . ? C1 Fe1 C3 68.7(2) . . ? C8 Fe1 C3 104.6(3) . . ? C2 Fe1 C3 40.3(2) . . ? C10 Fe1 C3 165.1(3) . . ? C7 Fe1 C9 68.2(2) . . ? C4 Fe1 C9 162.5(3) . . ? C6 Fe1 C9 68.9(2) . . ? C5 Fe1 C9 155.7(2) . . ? C1 Fe1 C9 120.7(2) . . ? C8 Fe1 C9 40.3(3) . . ? C2 Fe1 C9 108.4(2) . . ? C10 Fe1 C9 40.6(2) . . ? C3 Fe1 C9 125.8(3) . . ? C12 Fe2 C11 41.5(2) . . ? C12 Fe2 C20 129.0(2) . . ? C11 Fe2 C20 110.6(2) . . ? C12 Fe2 C16 169.0(2) . . ? C11 Fe2 C16 131.6(2) . . ? C20 Fe2 C16 40.8(2) . . ? C12 Fe2 C13 40.8(2) . . ? C11 Fe2 C13 68.9(2) . . ? C20 Fe2 C13 165.1(3) . . ? C16 Fe2 C13 150.2(2) . . ? C12 Fe2 C15 69.2(2) . . ? C11 Fe2 C15 41.2(2) . . ? C20 Fe2 C15 121.8(2) . . ? C16 Fe2 C15 111.1(2) . . ? C13 Fe2 C15 68.4(2) . . ? C12 Fe2 C18 113.9(2) . . ? C11 Fe2 C18 149.6(2) . . ? C20 Fe2 C18 68.5(2) . . ? C16 Fe2 C18 68.7(2) . . ? C13 Fe2 C18 104.1(3) . . ? C15 Fe2 C18 165.3(2) . . ? C12 Fe2 C17 147.2(2) . . ? C11 Fe2 C17 169.6(2) . . ? C20 Fe2 C17 68.7(2) . . ? C16 Fe2 C17 41.1(2) . . ? C13 Fe2 C17 114.6(2) . . ? C15 Fe2 C17 129.7(2) . . ? C18 Fe2 C17 40.6(2) . . ? C12 Fe2 C19 106.3(2) . . ? C11 Fe2 C19 118.6(2) . . ? C20 Fe2 C19 40.6(2) . . ? C16 Fe2 C19 68.4(2) . . ? C13 Fe2 C19 125.6(3) . . ? C15 Fe2 C19 154.3(2) . . ? C18 Fe2 C19 40.3(2) . . ? C17 Fe2 C19 68.1(2) . . ? C12 Fe2 C14 68.8(3) . . ? C11 Fe2 C14 68.8(2) . . ? C20 Fe2 C14 154.1(2) . . ? C16 Fe2 C14 119.1(2) . . ? C13 Fe2 C14 40.6(3) . . ? C15 Fe2 C14 40.4(2) . . ? C18 Fe2 C14 125.9(2) . . ? C17 Fe2 C14 107.1(2) . . ? C19 Fe2 C14 163.5(3) . . ? C37 Fe3 C34 105.3(3) . . ? C37 Fe3 C32 146.7(2) . . ? C34 Fe3 C32 68.8(3) . . ? C37 Fe3 C33 113.2(3) . . ? C34 Fe3 C33 40.7(3) . . ? C32 Fe3 C33 40.9(2) . . ? C37 Fe3 C31 169.1(2) . . ? C34 Fe3 C31 68.5(2) . . ? C32 Fe3 C31 40.9(2) . . ? C33 Fe3 C31 68.5(2) . . ? C37 Fe3 C38 40.7(3) . . ? C34 Fe3 C38 124.5(3) . . ? C32 Fe3 C38 114.1(3) . . ? C33 Fe3 C38 103.1(3) . . ? C31 Fe3 C38 150.2(3) . . ? C37 Fe3 C35 128.9(3) . . ? C34 Fe3 C35 40.4(3) . . ? C32 Fe3 C35 68.7(3) . . ? C33 Fe3 C35 68.1(3) . . ? C31 Fe3 C35 40.8(2) . . ? C38 Fe3 C35 164.0(3) . . ? C37 Fe3 C40 69.0(3) . . ? C34 Fe3 C40 155.1(3) . . ? C32 Fe3 C40 129.5(2) . . ? C33 Fe3 C40 164.2(3) . . ? C31 Fe3 C40 112.5(2) . . ? C38 Fe3 C40 67.8(3) . . ? C35 Fe3 C40 123.7(3) . . ? C37 Fe3 C36 41.4(2) . . ? C34 Fe3 C36 118.6(2) . . ? C32 Fe3 C36 169.7(2) . . ? C33 Fe3 C36 149.4(2) . . ? C31 Fe3 C36 132.7(2) . . ? C38 Fe3 C36 68.6(2) . . ? C35 Fe3 C36 111.7(2) . . ? C40 Fe3 C36 41.2(2) . . ? C37 Fe3 C39 68.7(3) . . ? C34 Fe3 C39 162.0(3) . . ? C32 Fe3 C39 106.4(3) . . ? C33 Fe3 C39 124.6(3) . . ? C31 Fe3 C39 119.9(3) . . ? C38 Fe3 C39 40.2(3) . . ? C35 Fe3 C39 155.7(3) . . ? C40 Fe3 C39 40.3(2) . . ? C36 Fe3 C39 68.9(2) . . ? Ag4 Cl1 Ag5 87.33(4) . . ? Ag4 Cl1 Ag1 74.71(4) . . ? Ag5 Cl1 Ag1 121.70(5) . . ? Ag4 Cl1 Ag2 140.35(6) . . ? Ag5 Cl1 Ag2 73.62(4) . . ? Ag1 Cl1 Ag2 86.09(4) . . ? Ag6 Cl2 Ag4 102.25(5) . . ? Ag6 Cl2 Ag5 85.40(4) . . ? Ag4 Cl2 Ag5 87.11(4) . . ? Ag2 Cl3 Ag3 89.35(4) . . ? Ag2 Cl3 Ag5 76.57(4) . . ? Ag3 Cl3 Ag5 128.87(5) . . ? Ag2 Cl3 Ag6 126.88(5) . . ? Ag3 Cl3 Ag6 69.13(3) . . ? Ag5 Cl3 Ag6 80.80(4) . . ? Ag6 Cl4 Ag1 123.47(6) . . ? Ag6 Cl4 Ag3 70.73(3) . . ? Ag1 Cl4 Ag3 84.77(4) . . ? Ag2 Cl5 Ag1 92.87(4) . . ? Ag2 Cl5 Ag3 91.24(4) . . ? Ag1 Cl5 Ag3 87.41(4) . . ? C1 P1 C1B 108.0(2) . . ? C1 P1 C1A 103.8(2) . . ? C1B P1 C1A 105.8(3) . . ? C1 P1 Ag1 113.37(17) . . ? C1B P1 Ag1 114.73(18) . . ? C1A P1 Ag1 110.41(17) . . ? C6 P2 C1C 107.5(3) . . ? C6 P2 C1D 103.8(3) . . ? C1C P2 C1D 103.1(3) . . ? C6 P2 Ag4 117.48(18) . . ? C1C P2 Ag4 111.37(18) . . ? C1D P2 Ag4 112.32(19) . . ? C11 P3 C1F 104.3(2) . . ? C11 P3 C1E 104.8(3) . . ? C1F P3 C1E 104.7(3) . . ? C11 P3 Ag3 115.59(18) . . ? C1F P3 Ag3 115.50(19) . . ? C1E P3 Ag3 110.9(2) . . ? C16 P4 C1H 102.1(2) . . ? C16 P4 C1G 103.3(3) . . ? C1H P4 C1G 105.0(3) . . ? C16 P4 Ag6 120.58(17) . . ? C1H P4 Ag6 111.44(18) . . ? C1G P4 Ag6 112.79(19) . . ? C31 P5 C1J 101.9(3) . . ? C31 P5 C1I 103.6(3) . . ? C1J P5 C1I 105.5(3) . . ? C31 P5 Ag5 116.53(18) . . ? C1J P5 Ag5 116.3(2) . . ? C1I P5 Ag5 111.7(2) . . ? C36 P6 C1L 104.6(3) . . ? C36 P6 C1K 103.8(2) . . ? C1L P6 C1K 104.3(2) . . ? C36 P6 Ag2 115.05(18) . . ? C1L P6 Ag2 116.51(18) . . ? C1K P6 Ag2 111.31(17) . . ? C5 C1 C2 106.6(5) . . ? C5 C1 P1 122.7(4) . . ? C2 C1 P1 130.6(4) . . ? C5 C1 Fe1 69.5(3) . . ? C2 C1 Fe1 69.6(3) . . ? P1 C1 Fe1 127.5(3) . . ? C3 C2 C1 108.7(5) . . ? C3 C2 Fe1 70.0(3) . . ? C1 C2 Fe1 69.4(3) . . ? C2 C3 C4 108.0(5) . . ? C2 C3 Fe1 69.8(3) . . ? C4 C3 Fe1 69.0(3) . . ? C5 C4 C3 107.5(5) . . ? C5 C4 Fe1 69.9(3) . . ? C3 C4 Fe1 70.1(3) . . ? C4 C5 C1 109.1(5) . . ? C4 C5 Fe1 69.5(3) . . ? C1 C5 Fe1 69.8(3) . . ? C7 C6 C10 106.7(5) . . ? C7 C6 P2 129.6(4) . . ? C10 C6 P2 123.7(4) . . ? C7 C6 Fe1 69.1(3) . . ? C10 C6 Fe1 69.7(3) . . ? P2 C6 Fe1 127.7(3) . . ? C8 C7 C6 108.6(5) . . ? C8 C7 Fe1 70.1(3) . . ? C6 C7 Fe1 69.7(3) . . ? C9 C8 C7 108.3(5) . . ? C9 C8 Fe1 70.3(3) . . ? C7 C8 Fe1 69.2(3) . . ? C8 C9 C10 108.3(5) . . ? C8 C9 Fe1 69.4(3) . . ? C10 C9 Fe1 69.4(3) . . ? C9 C10 C6 108.1(5) . . ? C9 C10 Fe1 70.0(3) . . ? C6 C10 Fe1 69.1(3) . . ? C12 C11 C15 107.0(5) . . ? C12 C11 P3 129.3(4) . . ? C15 C11 P3 123.7(4) . . ? C12 C11 Fe2 68.5(3) . . ? C15 C11 Fe2 69.8(3) . . ? P3 C11 Fe2 125.8(3) . . ? C13 C12 C11 108.3(5) . . ? C13 C12 Fe2 70.7(4) . . ? C11 C12 Fe2 70.0(3) . . ? C12 C13 C14 108.4(5) . . ? C12 C13 Fe2 68.5(3) . . ? C14 C13 Fe2 70.3(3) . . ? C15 C14 C13 107.9(5) . . ? C15 C14 Fe2 69.2(3) . . ? C13 C14 Fe2 69.1(3) . . ? C14 C15 C11 108.4(5) . . ? C14 C15 Fe2 70.4(3) . . ? C11 C15 Fe2 69.1(3) . . ? C20 C16 C17 107.5(5) . . ? C20 C16 P4 124.3(4) . . ? C17 C16 P4 128.2(4) . . ? C20 C16 Fe2 69.6(3) . . ? C17 C16 Fe2 69.6(3) . . ? P4 C16 Fe2 126.1(3) . . ? C18 C17 C16 107.8(5) . . ? C18 C17 Fe2 69.7(3) . . ? C16 C17 Fe2 69.3(3) . . ? C19 C18 C17 108.2(5) . . ? C19 C18 Fe2 70.0(3) . . ? C17 C18 Fe2 69.7(3) . . ? C18 C19 C20 108.6(5) . . ? C18 C19 Fe2 69.7(3) . . ? C20 C19 Fe2 69.4(3) . . ? C19 C20 C16 107.9(5) . . ? C19 C20 Fe2 70.0(3) . . ? C16 C20 Fe2 69.6(3) . . ? C32 C31 C35 107.7(5) . . ? C32 C31 P5 128.2(4) . . ? C35 C31 P5 123.9(5) . . ? C32 C31 Fe3 69.2(3) . . ? C35 C31 Fe3 69.7(3) . . ? P5 C31 Fe3 129.8(3) . . ? C33 C32 C31 107.7(6) . . ? C33 C32 Fe3 69.8(3) . . ? C31 C32 Fe3 69.9(3) . . ? C34 C33 C32 108.0(6) . . ? C34 C33 Fe3 69.3(3) . . ? C32 C33 Fe3 69.3(3) . . ? C35 C34 C33 108.4(6) . . ? C35 C34 Fe3 70.3(4) . . ? C33 C34 Fe3 70.0(4) . . ? C34 C35 C31 108.2(6) . . ? C34 C35 Fe3 69.3(4) . . ? C31 C35 Fe3 69.5(3) . . ? C37 C36 C40 106.5(5) . . ? C37 C36 P6 129.7(5) . . ? C40 C36 P6 123.8(4) . . ? C37 C36 Fe3 68.5(3) . . ? C40 C36 Fe3 69.4(3) . . ? P6 C36 Fe3 128.8(3) . . ? C38 C37 C36 107.9(6) . . ? C38 C37 Fe3 70.3(4) . . ? C36 C37 Fe3 70.2(3) . . ? C39 C38 C37 109.2(6) . . ? C39 C38 Fe3 70.3(4) . . ? C37 C38 Fe3 69.0(4) . . ? C38 C39 C40 107.9(6) . . ? C38 C39 Fe3 69.5(4) . . ? C40 C39 Fe3 69.6(3) . . ? C39 C40 C36 108.6(6) . . ? C39 C40 Fe3 70.1(4) . . ? C36 C40 Fe3 69.4(3) . . ? C2A C1A C6A 118.5(5) . . ? C2A C1A P1 122.5(4) . . ? C6A C1A P1 118.6(4) . . ? C1A C2A C3A 120.5(6) . . ? C4A C3A C2A 120.1(6) . . ? C5A C4A C3A 119.6(6) . . ? C4A C5A C6A 121.0(7) . . ? C5A C6A C1A 120.4(6) . . ? C2B C1B C6B 117.5(5) . . ? C2B C1B P1 124.9(4) . . ? C6B C1B P1 117.5(4) . . ? C1B C2B C3B 121.7(6) . . ? C4B C3B C2B 120.0(6) . . ? C5B C4B C3B 119.2(6) . . ? C4B C5B C6B 120.7(6) . . ? C1B C6B C5B 121.0(6) . . ? C2C C1C C6C 117.7(6) . . ? C2C C1C P2 122.2(4) . . ? C6C C1C P2 120.1(5) . . ? C3C C2C C1C 120.9(6) . . ? C4C C3C C2C 120.4(6) . . ? C3C C4C C5C 119.6(6) . . ? C6C C5C C4C 120.2(6) . . ? C5C C6C C1C 121.2(6) . . ? C6D C1D C2D 118.6(6) . . ? C6D C1D P2 120.1(5) . . ? C2D C1D P2 121.3(5) . . ? C1D C2D C3D 119.8(6) . . ? C4D C3D C2D 120.3(7) . . ? C5D C4D C3D 120.3(7) . . ? C4D C5D C6D 120.0(7) . . ? C5D C6D C1D 121.0(7) . . ? C6E C1E C2E 118.9(6) . . ? C6E C1E P3 123.6(5) . . ? C2E C1E P3 117.5(5) . . ? C1E C2E C3E 120.6(7) . . ? C4E C3E C2E 119.9(7) . . ? C3E C4E C5E 120.0(7) . . ? C4E C5E C6E 120.0(8) . . ? C1E C6E C5E 120.7(7) . . ? C6F C1F C2F 118.8(5) . . ? C6F C1F P3 118.7(4) . . ? C2F C1F P3 122.4(5) . . ? C3F C2F C1F 120.7(7) . . ? C2F C3F C4F 119.7(7) . . ? C5F C4F C3F 119.6(6) . . ? C4F C5F C6F 120.9(6) . . ? C1F C6F C5F 120.3(6) . . ? C2G C1G C6G 119.1(6) . . ? C2G C1G P4 118.2(5) . . ? C6G C1G P4 122.6(5) . . ? C1G C2G C3G 119.7(7) . . ? C4G C3G C2G 120.5(8) . . ? C3G C4G C5G 120.3(8) . . ? C4G C5G C6G 120.8(8) . . ? C5G C6G C1G 119.7(8) . . ? C6H C1H C2H 118.7(5) . . ? C6H C1H P4 118.8(4) . . ? C2H C1H P4 122.4(5) . . ? C3H C2H C1H 120.3(6) . . ? C4H C3H C2H 120.6(6) . . ? C5H C4H C3H 119.8(6) . . ? C4H C5H C6H 120.3(7) . . ? C1H C6H C5H 120.3(6) . . ? C2I C1I C6I 119.1(6) . . ? C2I C1I P5 123.9(5) . . ? C6I C1I P5 117.0(5) . . ? C1I C2I C3I 119.7(7) . . ? C4I C3I C2I 121.6(8) . . ? C3I C4I C5I 118.9(7) . . ? C4I C5I C6I 120.4(8) . . ? C1I C6I C5I 120.3(7) . . ? C2J C1J C6J 118.8(6) . . ? C2J C1J P5 123.1(5) . . ? C6J C1J P5 118.0(5) . . ? C1J C2J C3J 118.8(8) . . ? C4J C3J C2J 120.9(8) . . ? C5J C4J C3J 119.4(7) . . ? C4J C5J C6J 121.2(8) . . ? C5J C6J C1J 120.8(8) . . ? C6K C1K C2K 117.7(5) . . ? C6K C1K P6 124.4(4) . . ? C2K C1K P6 117.9(4) . . ? C1K C2K C3K 121.7(6) . . ? C4K C3K C2K 119.9(7) . . ? C5K C4K C3K 119.8(6) . . ? C4K C5K C6K 120.6(7) . . ? C1K C6K C5K 120.3(6) . . ? C2L C1L C6L 118.2(5) . . ? C2L C1L P6 123.2(4) . . ? C6L C1L P6 118.4(4) . . ? C1L C2L C3L 120.6(6) . . ? C4L C3L C2L 119.7(6) . . ? C5L C4L C3L 120.8(6) . . ? C4L C5L C6L 119.6(6) . . ? C5L C6L C1L 120.9(5) . . ? Cl1B C1S Cl1A 118.6(10) . . ? F2 C41 F3 110.5(7) . . ? F2 C41 F1 100.8(7) . . ? F3 C41 F1 103.1(7) . . ? F2 C41 S1 115.6(5) . . ? F3 C41 S1 116.0(6) . . ? F1 C41 S1 108.8(6) . . ? O3 S1 O1 115.6(4) . . ? O3 S1 O2 113.5(4) . . ? O1 S1 O2 116.7(4) . . ? O3 S1 C41 98.6(4) . . ? O1 S1 C41 104.8(4) . . ? O2 S1 C41 104.7(4) . . ? ClD C2S ClC 96.0(11) . . ? ClD C2S ClE 94.0(10) . . ? ClC C2S ClE 94.8(10) . . ? ClG C3S ClF 119.0(13) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.297 _refine_diff_density_min -0.958 _refine_diff_density_rms 0.104 # Attachment 'Complex_2.cif' data_5447 _database_code_depnum_ccdc_archive 'CCDC 647358' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C105 H86 Ag6 Br5 Cl10.50 F3 Fe3 O3 P6 S' _chemical_formula_weight 3257.16 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.2901 2.4595 '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' P P 0.1023 0.0942 '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 14.886(2) _cell_length_b 20.303(3) _cell_length_c 20.947(3) _cell_angle_alpha 84.359(4) _cell_angle_beta 82.480(5) _cell_angle_gamma 70.901(4) _cell_volume 5920.8(15) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 681 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 16.36 _exptl_crystal_description BLOCK _exptl_crystal_colour GOLD _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.06 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.827 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3173 _exptl_absorpt_coefficient_mu 3.400 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.7273 _exptl_absorpt_correction_T_max 0.8760 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 52056 _diffrn_reflns_av_R_equivalents 0.1897 _diffrn_reflns_av_sigmaI/netI 0.2063 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.67 _diffrn_reflns_theta_max 22.50 _reflns_number_total 15467 _reflns_number_gt 6931 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. ; _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^)+(0.0654P)^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 15467 _refine_ls_number_parameters 746 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1883 _refine_ls_R_factor_gt 0.0753 _refine_ls_wR_factor_ref 0.1809 _refine_ls_wR_factor_gt 0.1432 _refine_ls_goodness_of_fit_ref 0.911 _refine_ls_restrained_S_all 0.911 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.72426(10) 0.12402(7) 0.25527(7) 0.0478(4) Uani 1 1 d . . . Ag2 Ag 0.56817(11) 0.29233(8) 0.24315(9) 0.0718(5) Uani 1 1 d . . . Ag3 Ag 0.59654(10) 0.20662(8) 0.40682(6) 0.0474(4) Uani 1 1 d . . . Ag4 Ag 0.90120(10) 0.18179(7) 0.26900(7) 0.0482(4) Uani 1 1 d . . . Ag5 Ag 0.72978(10) 0.36670(7) 0.26408(7) 0.0511(4) Uani 1 1 d . . . Ag6 Ag 0.77482(10) 0.26030(7) 0.41815(7) 0.0454(4) Uani 1 1 d . . . Br1 Br 0.79084(12) 0.12943(9) 0.37054(8) 0.0356(5) Uani 1 1 d . . . Br2 Br 0.61126(12) 0.33689(9) 0.36848(8) 0.0395(5) Uani 1 1 d . . . Br3 Br 0.74963(12) 0.24639(9) 0.19450(9) 0.0396(5) Uani 1 1 d . . . Br4 Br 0.89068(13) 0.30300(10) 0.32112(9) 0.0476(5) Uani 1 1 d . . . Br5 Br 0.53522(13) 0.17440(10) 0.30366(9) 0.0449(5) Uani 1 1 d . . . Fe1 Fe 0.45931(17) 0.52046(12) 0.17327(11) 0.0365(7) Uani 1 1 d . . . Fe2 Fe 1.00136(16) -0.02824(12) 0.17272(11) 0.0330(6) Uani 1 1 d . . . Fe3 Fe 0.64428(16) 0.22093(12) 0.61692(11) 0.0351(7) Uani 1 1 d . . . P1 P 0.4277(3) 0.3590(2) 0.1925(2) 0.0375(12) Uani 1 1 d . . . P2 P 0.6864(3) 0.4820(2) 0.2147(2) 0.0364(12) Uani 1 1 d . . . P3 P 1.0514(3) 0.1103(2) 0.2188(2) 0.0323(12) Uani 1 1 d . . . P4 P 0.7577(3) 0.0199(2) 0.2000(2) 0.0330(12) Uani 1 1 d . . . P5 P 0.5024(3) 0.2056(2) 0.5085(2) 0.0329(12) Uani 1 1 d . . . P6 P 0.8476(3) 0.2233(2) 0.5168(2) 0.0317(11) Uani 1 1 d . . . C1S C 0.301(2) 0.7746(15) 0.0071(13) 0.091(8) Uiso 1 1 d . . . S1 S 0.3211(5) 0.7768(3) 0.0890(3) 0.0787(19) Uani 1 1 d . . . F1 F 0.3566(10) 0.7973(7) -0.0359(7) 0.111(5) Uani 1 1 d . . . F2 F 0.3129(12) 0.7083(8) -0.0073(8) 0.136(6) Uani 1 1 d . . . F3 F 0.2119(11) 0.8110(10) -0.0044(8) 0.171(8) Uani 1 1 d . . . O1 O 0.2525(11) 0.7504(8) 0.1235(8) 0.105(6) Uani 1 1 d . . . O2 O 0.4177(11) 0.7333(8) 0.0902(7) 0.099(5) Uani 1 1 d . . . O3 O 0.3035(14) 0.8499(9) 0.0953(9) 0.135(7) Uani 1 1 d . . . C1 C 0.4331(11) 0.4379(8) 0.1436(7) 0.033(4) Uiso 1 1 d . . . C2 C 0.3555(12) 0.5004(8) 0.1332(8) 0.044(5) Uiso 1 1 d . . . H2 H 0.2914 0.5103 0.1506 0.052 Uiso 1 1 calc R . . C3 C 0.3968(13) 0.5444(10) 0.0908(8) 0.051(5) Uiso 1 1 d . . . H3 H 0.3636 0.5893 0.0744 0.062 Uiso 1 1 calc R . . C4 C 0.4946(13) 0.5100(9) 0.0774(9) 0.055(5) Uiso 1 1 d . . . H4 H 0.5380 0.5282 0.0510 0.067 Uiso 1 1 calc R . . C5 C 0.5169(14) 0.4450(10) 0.1092(8) 0.055(5) Uiso 1 1 d . . . H5 H 0.5778 0.4112 0.1080 0.066 Uiso 1 1 calc R . . C6 C 0.5612(11) 0.5312(8) 0.2226(7) 0.032(4) Uiso 1 1 d . . . C7 C 0.5092(10) 0.5971(8) 0.1942(7) 0.028(4) Uiso 1 1 d . . . H7 H 0.5355 0.6253 0.1643 0.033 Uiso 1 1 calc R . . C8 C 0.4121(12) 0.6132(9) 0.2181(7) 0.039(5) Uiso 1 1 d . . . H8 H 0.3625 0.6536 0.2071 0.047 Uiso 1 1 calc R . . C9 C 0.4029(12) 0.5584(8) 0.2610(8) 0.041(5) Uiso 1 1 d . . . H9 H 0.3453 0.5559 0.2838 0.049 Uiso 1 1 calc R . . C10 C 0.4905(11) 0.5085(9) 0.2650(8) 0.039(5) Uiso 1 1 d . . . H10 H 0.5026 0.4667 0.2909 0.047 Uiso 1 1 calc R . . C11 C 1.0685(11) 0.0192(8) 0.2242(7) 0.034(4) Uiso 1 1 d . . . C12 C 1.0058(11) -0.0118(8) 0.2672(7) 0.031(4) Uiso 1 1 d . . . H12 H 0.9541 0.0125 0.2959 0.037 Uiso 1 1 calc R . . C13 C 1.0350(10) -0.0830(8) 0.2588(7) 0.030(4) Uiso 1 1 d . . . H13 H 1.0061 -0.1147 0.2808 0.036 Uiso 1 1 calc R . . C14 C 1.1159(11) -0.1003(8) 0.2116(7) 0.031(4) Uiso 1 1 d . . . H14 H 1.1498 -0.1449 0.1969 0.038 Uiso 1 1 calc R . . C15 C 1.1352(12) -0.0374(8) 0.1911(8) 0.040(5) Uiso 1 1 d . . . H15 H 1.1850 -0.0336 0.1600 0.048 Uiso 1 1 calc R . . C16 C 0.8653(10) -0.0042(8) 0.1471(7) 0.025(4) Uiso 1 1 d . . . C17 C 0.9119(11) 0.0420(8) 0.1157(7) 0.032(4) Uiso 1 1 d . . . H17 H 0.8912 0.0905 0.1202 0.039 Uiso 1 1 calc R . . C18 C 0.9926(11) 0.0061(8) 0.0772(7) 0.035(4) Uiso 1 1 d . . . H18 H 1.0339 0.0256 0.0501 0.042 Uiso 1 1 calc R . . C19 C 1.0010(13) -0.0656(9) 0.0865(8) 0.054(5) Uiso 1 1 d . . . H19 H 1.0503 -0.1029 0.0678 0.065 Uiso 1 1 calc R . . C20 C 0.9222(11) -0.0704(8) 0.1287(7) 0.035(4) Uiso 1 1 d . . . H20 H 0.9094 -0.1122 0.1426 0.042 Uiso 1 1 calc R . . C21 C 0.5242(11) 0.2515(8) 0.5711(8) 0.036(4) Uiso 1 1 d . . . C22 C 0.4991(10) 0.2447(8) 0.6407(7) 0.030(4) Uiso 1 1 d . . . H22 H 0.4656 0.2158 0.6625 0.036 Uiso 1 1 calc R . . C23 C 0.5348(12) 0.2897(9) 0.6687(9) 0.050(5) Uiso 1 1 d . . . H23 H 0.5311 0.2949 0.7132 0.059 Uiso 1 1 calc R . . C24 C 0.5771(13) 0.3261(9) 0.6194(9) 0.055(5) Uiso 1 1 d . . . H24 H 0.6061 0.3595 0.6252 0.066 Uiso 1 1 calc R . . C25 C 0.5682(11) 0.3037(8) 0.5607(8) 0.035(4) Uiso 1 1 d . . . H25 H 0.5886 0.3209 0.5200 0.042 Uiso 1 1 calc R . . C26 C 0.7856(11) 0.1875(8) 0.5821(8) 0.036(4) Uiso 1 1 d . . . C27 C 0.7753(12) 0.1966(9) 0.6501(8) 0.050(5) Uiso 1 1 d . . . H27 H 0.7981 0.2267 0.6700 0.059 Uiso 1 1 calc R . . C28 C 0.7239(13) 0.1516(9) 0.6827(9) 0.055(5) Uiso 1 1 d . . . H28 H 0.7066 0.1480 0.7274 0.066 Uiso 1 1 calc R . . C29 C 0.7049(12) 0.1157(9) 0.6383(8) 0.051(5) Uiso 1 1 d . . . H29 H 0.6728 0.0823 0.6469 0.062 Uiso 1 1 calc R . . C30 C 0.7419(11) 0.1369(8) 0.5752(8) 0.043(5) Uiso 1 1 d . . . H30 H 0.7377 0.1198 0.5360 0.052 Uiso 1 1 calc R . . C1A C 0.3953(12) 0.3105(9) 0.1375(8) 0.041(5) Uiso 1 1 d . . . C2A C 0.4163(13) 0.3177(9) 0.0717(9) 0.056(6) Uiso 1 1 d . . . H2A H 0.4481 0.3499 0.0553 0.067 Uiso 1 1 calc R . . C3A C 0.3927(14) 0.2793(10) 0.0279(10) 0.069(6) Uiso 1 1 d . . . H3A H 0.4074 0.2855 -0.0169 0.082 Uiso 1 1 calc R . . C4A C 0.3458(17) 0.2312(13) 0.0544(12) 0.104(9) Uiso 1 1 d . . . H4A H 0.3277 0.2049 0.0270 0.125 Uiso 1 1 calc R . . C5A C 0.3268(18) 0.2227(13) 0.1195(13) 0.108(9) Uiso 1 1 d . . . H5A H 0.2921 0.1923 0.1357 0.130 Uiso 1 1 calc R . . C6A C 0.3551(14) 0.2557(11) 0.1619(11) 0.076(7) Uiso 1 1 d . . . H6A H 0.3489 0.2435 0.2063 0.091 Uiso 1 1 calc R . . C1B C 0.3209(12) 0.3849(9) 0.2516(9) 0.046(5) Uiso 1 1 d . . . C2B C 0.2293(13) 0.4048(9) 0.2319(9) 0.053(5) Uiso 1 1 d . . . H2B H 0.2203 0.4078 0.1880 0.064 Uiso 1 1 calc R . . C3B C 0.1523(16) 0.4200(10) 0.2788(11) 0.076(7) Uiso 1 1 d . . . H3B H 0.0901 0.4332 0.2665 0.091 Uiso 1 1 calc R . . C4B C 0.1638(17) 0.4164(11) 0.3384(12) 0.092(8) Uiso 1 1 d . . . H4B H 0.1098 0.4244 0.3690 0.111 Uiso 1 1 calc R . . C5B C 0.2544(16) 0.4009(11) 0.3603(11) 0.088(7) Uiso 1 1 d . . . H5B H 0.2604 0.4027 0.4041 0.106 Uiso 1 1 calc R . . C6B C 0.3361(16) 0.3826(10) 0.3148(10) 0.072(6) Uiso 1 1 d . . . H6B H 0.3982 0.3694 0.3275 0.086 Uiso 1 1 calc R . . C1C C 0.7254(12) 0.4854(9) 0.1294(8) 0.043(5) Uiso 1 1 d . . . C2C C 0.7280(14) 0.5483(11) 0.0941(10) 0.069(6) Uiso 1 1 d . . . H2C H 0.7112 0.5903 0.1150 0.083 Uiso 1 1 calc R . . C3C C 0.7556(14) 0.5467(11) 0.0286(10) 0.077(7) Uiso 1 1 d . . . H3C H 0.7570 0.5881 0.0047 0.092 Uiso 1 1 calc R . . C4C C 0.7810(14) 0.4860(11) -0.0020(10) 0.073(7) Uiso 1 1 d . . . H4C H 0.7990 0.4864 -0.0467 0.088 Uiso 1 1 calc R . . C5C C 0.7807(14) 0.4253(11) 0.0308(10) 0.068(6) Uiso 1 1 d . . . H5C H 0.7988 0.3837 0.0092 0.081 Uiso 1 1 calc R . . C6C C 0.7529(11) 0.4253(9) 0.0973(8) 0.038(5) Uiso 1 1 d . . . H6C H 0.7532 0.3832 0.1204 0.046 Uiso 1 1 calc R . . C1D C 0.7420(13) 0.5376(9) 0.2469(8) 0.044(5) Uiso 1 1 d . . . C2D C 0.6925(13) 0.5951(9) 0.2794(8) 0.052(5) Uiso 1 1 d . . . H2D H 0.6258 0.6065 0.2883 0.063 Uiso 1 1 calc R . . C3D C 0.7390(15) 0.6384(11) 0.3004(9) 0.070(6) Uiso 1 1 d . . . H3D H 0.7028 0.6792 0.3212 0.084 Uiso 1 1 calc R . . C4D C 0.8339(17) 0.6215(12) 0.2907(11) 0.090(8) Uiso 1 1 d . . . H4D H 0.8655 0.6493 0.3057 0.108 Uiso 1 1 calc R . . C5D C 0.884(2) 0.5638(15) 0.2588(14) 0.135(11) Uiso 1 1 d . . . H5D H 0.9507 0.5523 0.2510 0.161 Uiso 1 1 calc R . . C6D C 0.839(2) 0.5203(16) 0.2369(14) 0.139(11) Uiso 1 1 d . . . H6D H 0.8757 0.4798 0.2157 0.167 Uiso 1 1 calc R . . C1E C 1.0801(11) 0.1321(8) 0.1319(7) 0.031(4) Uiso 1 1 d . . . C2E C 1.1725(13) 0.1043(9) 0.1012(9) 0.051(5) Uiso 1 1 d . . . H2E H 1.2218 0.0763 0.1253 0.062 Uiso 1 1 calc R . . C3E C 1.1916(14) 0.1173(9) 0.0368(9) 0.055(5) Uiso 1 1 d . . . H3E H 1.2527 0.0969 0.0154 0.066 Uiso 1 1 calc R . . C4E C 1.1181(14) 0.1617(10) 0.0037(10) 0.066(6) Uiso 1 1 d . . . H4E H 1.1307 0.1732 -0.0404 0.079 Uiso 1 1 calc R . . C5E C 1.0289(13) 0.1888(9) 0.0331(9) 0.053(5) Uiso 1 1 d . . . H5E H 0.9796 0.2173 0.0093 0.064 Uiso 1 1 calc R . . C6E C 1.0104(12) 0.1743(8) 0.0984(8) 0.043(5) Uiso 1 1 d . . . H6E H 0.9488 0.1941 0.1194 0.052 Uiso 1 1 calc R . . C1F C 1.1521(11) 0.1209(8) 0.2542(8) 0.037(5) Uiso 1 1 d . . . C2F C 1.1488(12) 0.1861(9) 0.2679(8) 0.043(5) Uiso 1 1 d . . . H2F H 1.0948 0.2243 0.2592 0.052 Uiso 1 1 calc R . . C3F C 1.2231(13) 0.1975(10) 0.2942(8) 0.055(5) Uiso 1 1 d . . . H3F H 1.2192 0.2424 0.3047 0.066 Uiso 1 1 calc R . . C4F C 1.3001(12) 0.1426(9) 0.3039(8) 0.045(5) Uiso 1 1 d . . . H4F H 1.3513 0.1503 0.3205 0.054 Uiso 1 1 calc R . . C5F C 1.3088(13) 0.0786(10) 0.2917(8) 0.057(6) Uiso 1 1 d . . . H5F H 1.3654 0.0423 0.2994 0.068 Uiso 1 1 calc R . . C6F C 1.2335(11) 0.0630(9) 0.2669(8) 0.042(5) Uiso 1 1 d . . . H6F H 1.2376 0.0171 0.2595 0.050 Uiso 1 1 calc R . . C1G C 0.7652(11) -0.0592(8) 0.2533(7) 0.030(4) Uiso 1 1 d . . . C2G C 0.7462(11) -0.1137(8) 0.2320(8) 0.036(4) Uiso 1 1 d . . . H2G H 0.7247 -0.1106 0.1912 0.043 Uiso 1 1 calc R . . C3G C 0.7593(12) -0.1742(9) 0.2717(8) 0.052(5) Uiso 1 1 d . . . H3G H 0.7485 -0.2131 0.2573 0.063 Uiso 1 1 calc R . . C4G C 0.7882(11) -0.1777(9) 0.3328(8) 0.040(5) Uiso 1 1 d . . . H4G H 0.7951 -0.2183 0.3602 0.048 Uiso 1 1 calc R . . C5G C 0.8062(12) -0.1224(9) 0.3525(9) 0.049(5) Uiso 1 1 d . . . H5G H 0.8278 -0.1249 0.3931 0.058 Uiso 1 1 calc R . . C6G C 0.7931(11) -0.0621(9) 0.3132(8) 0.041(5) Uiso 1 1 d . . . H6G H 0.8034 -0.0231 0.3277 0.050 Uiso 1 1 calc R . . C1H C 0.6650(11) 0.0276(8) 0.1501(8) 0.034(4) Uiso 1 1 d . . . C2H C 0.5746(13) 0.0367(9) 0.1744(9) 0.056(6) Uiso 1 1 d . . . H2H H 0.5624 0.0329 0.2195 0.068 Uiso 1 1 calc R . . C3H C 0.4961(16) 0.0515(10) 0.1388(10) 0.076(7) Uiso 1 1 d . . . H3H H 0.4335 0.0595 0.1587 0.091 Uiso 1 1 calc R . . C4H C 0.5166(14) 0.0535(10) 0.0727(10) 0.065(6) Uiso 1 1 d . . . H4H H 0.4670 0.0607 0.0467 0.078 Uiso 1 1 calc R . . C5H C 0.6097(13) 0.0452(9) 0.0431(9) 0.058(6) Uiso 1 1 d . . . H5H H 0.6230 0.0499 -0.0019 0.070 Uiso 1 1 calc R . . C6H C 0.6823(12) 0.0295(8) 0.0847(8) 0.039(5) Uiso 1 1 d . . . H6H H 0.7459 0.0199 0.0662 0.047 Uiso 1 1 calc R . . C1I C 0.3736(11) 0.2438(8) 0.5053(7) 0.034(4) Uiso 1 1 d . . . C2I C 0.3279(13) 0.2119(10) 0.4724(9) 0.057(6) Uiso 1 1 d . . . H2I H 0.3639 0.1713 0.4512 0.068 Uiso 1 1 calc R . . C3I C 0.2323(14) 0.2367(10) 0.4692(9) 0.069(6) Uiso 1 1 d . . . H3I H 0.2029 0.2116 0.4483 0.082 Uiso 1 1 calc R . . C4I C 0.1780(15) 0.2977(10) 0.4958(9) 0.068(6) Uiso 1 1 d . . . H4I H 0.1126 0.3160 0.4906 0.081 Uiso 1 1 calc R . . C5I C 0.2186(14) 0.3316(10) 0.5298(9) 0.062(6) Uiso 1 1 d . . . H5I H 0.1810 0.3720 0.5508 0.075 Uiso 1 1 calc R . . C6I C 0.3207(13) 0.3049(9) 0.5334(8) 0.053(5) Uiso 1 1 d . . . H6I H 0.3507 0.3292 0.5549 0.063 Uiso 1 1 calc R . . C1J C 0.5141(11) 0.1161(8) 0.5412(7) 0.031(4) Uiso 1 1 d . . . C2J C 0.4510(12) 0.1037(9) 0.5921(8) 0.040(5) Uiso 1 1 d . . . H2J H 0.4010 0.1414 0.6095 0.048 Uiso 1 1 calc R . . C3J C 0.4605(13) 0.0378(9) 0.6173(9) 0.052(5) Uiso 1 1 d . . . H3J H 0.4176 0.0297 0.6518 0.062 Uiso 1 1 calc R . . C4J C 0.5324(12) -0.0158(10) 0.5918(8) 0.052(5) Uiso 1 1 d . . . H4J H 0.5384 -0.0617 0.6083 0.063 Uiso 1 1 calc R . . C5J C 0.5973(12) -0.0045(9) 0.5420(8) 0.044(5) Uiso 1 1 d . . . H5J H 0.6482 -0.0420 0.5252 0.052 Uiso 1 1 calc R . . C6J C 0.5859(11) 0.0630(8) 0.5176(8) 0.035(4) Uiso 1 1 d . . . H6J H 0.6295 0.0715 0.4837 0.042 Uiso 1 1 calc R . . C1K C 0.9605(11) 0.1527(8) 0.5057(7) 0.028(4) Uiso 1 1 d . . . C2K C 0.9871(13) 0.0977(9) 0.5494(9) 0.055(5) Uiso 1 1 d . . . H2K H 0.9489 0.0969 0.5888 0.066 Uiso 1 1 calc R . . C3K C 1.0714(12) 0.0419(9) 0.5362(8) 0.048(5) Uiso 1 1 d . . . H3K H 1.0875 0.0021 0.5647 0.058 Uiso 1 1 calc R . . C4K C 1.1301(14) 0.0469(10) 0.4803(9) 0.063(6) Uiso 1 1 d . . . H4K H 1.1883 0.0110 0.4719 0.076 Uiso 1 1 calc R . . C5K C 1.1048(13) 0.1033(9) 0.4370(9) 0.055(5) Uiso 1 1 d . . . H5K H 1.1454 0.1061 0.3992 0.065 Uiso 1 1 calc R . . C6K C 1.0205(12) 0.1552(9) 0.4493(8) 0.049(5) Uiso 1 1 d . . . H6K H 1.0025 0.1933 0.4191 0.059 Uiso 1 1 calc R . . C1L C 0.8783(12) 0.2898(9) 0.5524(8) 0.037(5) Uiso 1 1 d . . . C2L C 0.9451(13) 0.2754(10) 0.5916(8) 0.054(5) Uiso 1 1 d . . . H2L H 0.9788 0.2284 0.6018 0.065 Uiso 1 1 calc R . . C3L C 0.9680(17) 0.3277(12) 0.6188(11) 0.086(7) Uiso 1 1 d . . . H3L H 1.0206 0.3157 0.6429 0.104 Uiso 1 1 calc R . . C4L C 0.916(2) 0.3926(15) 0.6106(13) 0.123(10) Uiso 1 1 d . . . H4L H 0.9249 0.4267 0.6342 0.148 Uiso 1 1 calc R . . C5L C 0.849(3) 0.412(2) 0.5672(18) 0.204(17) Uiso 1 1 d . . . H5L H 0.8196 0.4587 0.5547 0.245 Uiso 1 1 calc R . . C6L C 0.824(2) 0.3555(15) 0.5407(13) 0.124(10) Uiso 1 1 d . . . H6L H 0.7712 0.3659 0.5166 0.149 Uiso 1 1 calc R . . C2S C 0.5372(16) 0.8239(11) 0.1426(11) 0.088(7) Uiso 1 1 d . . . H2S H 0.4898 0.8131 0.1200 0.105 Uiso 1 1 calc R . . Cl3 Cl 0.4778(7) 0.8723(5) 0.2093(4) 0.159(4) Uani 1 1 d . . . Cl1 Cl 0.6171(6) 0.7474(4) 0.1691(4) 0.138(3) Uani 1 1 d . . . Cl2 Cl 0.5917(5) 0.8740(3) 0.0915(3) 0.106(2) Uani 1 1 d . . . Cl6 Cl 0.1356(5) 0.6132(4) 0.2151(4) 0.147(3) Uani 1 1 d . . . Cl4 Cl 0.0459(7) 0.6666(5) 0.1048(4) 0.164(4) Uani 1 1 d . . . Cl5 Cl 0.0014(6) 0.7479(3) 0.2121(4) 0.135(3) Uani 1 1 d . . . C3S C 0.0910(3) 0.6872(2) 0.1691(2) 0.072(6) Uiso 1 1 d . . . H3S H 0.1429 0.7070 0.1528 0.087 Uiso 1 1 calc R . . Cl8A Cl 0.0067(3) 0.4487(2) 0.0805(2) 0.148(6) Uiso 0.50 1 d PR A 1 Cl9A Cl 0.1342(3) 0.3199(2) 0.0817(2) 0.144(6) Uiso 0.50 1 d PR B 1 Cl9B Cl 0.0633(3) 0.3643(2) 0.0271(2) 0.113(5) Uiso 0.50 1 d PR C 2 Cl8B Cl 0.0408(3) 0.4695(2) 0.1120(2) 0.070(3) Uiso 0.50 1 d PR D 2 Cl7 Cl -0.0116(3) 0.3466(2) 0.1628(2) 0.133(3) Uani 1 1 d R . . Cl11 Cl 0.6326(3) 0.5142(2) 0.4176(2) 0.161(7) Uani 0.50 1 d PR . . Cl1X Cl 0.5800(3) 0.5060(2) 0.5517(2) 0.152(8) Uani 0.50 1 d PR . . Cl2X Cl 0.5476(3) 0.4978(2) 0.5107(2) 0.280(17) Uani 0.50 1 d PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0511(10) 0.0417(9) 0.0550(10) -0.0129(8) -0.0083(8) -0.0167(8) Ag2 0.0436(11) 0.0646(12) 0.1038(15) 0.0217(10) -0.0272(10) -0.0130(9) Ag3 0.0516(10) 0.0575(10) 0.0362(9) -0.0034(8) 0.0045(7) -0.0248(8) Ag4 0.0338(9) 0.0500(10) 0.0586(10) -0.0104(8) -0.0016(8) -0.0095(8) Ag5 0.0534(10) 0.0415(9) 0.0544(10) 0.0094(8) -0.0079(8) -0.0123(8) Ag6 0.0446(10) 0.0518(10) 0.0399(9) 0.0030(7) -0.0137(7) -0.0137(8) Br1 0.0347(11) 0.0352(11) 0.0367(11) -0.0050(9) -0.0046(9) -0.0098(9) Br2 0.0375(11) 0.0377(11) 0.0413(12) 0.0076(9) -0.0091(9) -0.0103(9) Br3 0.0372(12) 0.0336(11) 0.0488(12) -0.0015(9) -0.0088(9) -0.0109(9) Br4 0.0450(13) 0.0501(12) 0.0490(13) -0.0002(10) -0.0073(10) -0.0168(10) Br5 0.0369(12) 0.0536(13) 0.0497(13) -0.0039(10) -0.0077(9) -0.0202(10) Fe1 0.0418(17) 0.0383(16) 0.0357(16) -0.0025(13) -0.0104(13) -0.0186(13) Fe2 0.0291(15) 0.0429(16) 0.0312(15) -0.0035(12) -0.0078(12) -0.0150(13) Fe3 0.0264(15) 0.0430(16) 0.0344(16) -0.0044(13) -0.0059(12) -0.0071(13) P1 0.035(3) 0.041(3) 0.042(3) -0.004(2) -0.011(2) -0.017(2) P2 0.038(3) 0.034(3) 0.041(3) -0.003(2) -0.004(2) -0.016(2) P3 0.030(3) 0.037(3) 0.035(3) -0.008(2) -0.002(2) -0.017(2) P4 0.035(3) 0.031(3) 0.036(3) -0.001(2) -0.009(2) -0.013(2) P5 0.026(3) 0.035(3) 0.038(3) -0.007(2) 0.001(2) -0.011(2) P6 0.027(3) 0.037(3) 0.033(3) -0.006(2) -0.006(2) -0.011(2) S1 0.069(5) 0.073(5) 0.089(5) 0.001(4) 0.023(4) -0.029(4) F1 0.116(12) 0.093(10) 0.112(12) 0.023(9) 0.010(9) -0.036(9) F2 0.182(16) 0.099(12) 0.160(15) 0.004(11) -0.037(12) -0.083(12) F3 0.078(12) 0.23(2) 0.158(16) 0.004(14) -0.033(11) 0.014(12) O1 0.094(13) 0.112(13) 0.116(14) 0.005(11) 0.036(11) -0.061(11) O2 0.057(11) 0.123(14) 0.097(13) 0.031(10) 0.005(9) -0.017(10) O3 0.170(19) 0.076(13) 0.156(18) -0.044(12) 0.037(14) -0.044(12) Cl3 0.186(9) 0.212(9) 0.100(6) 0.003(6) 0.042(6) -0.116(8) Cl1 0.188(8) 0.103(6) 0.156(7) 0.022(5) -0.079(6) -0.074(6) Cl2 0.163(7) 0.113(5) 0.067(4) -0.005(4) 0.012(4) -0.086(5) Cl6 0.091(6) 0.123(6) 0.162(8) 0.019(6) 0.010(5) 0.036(5) Cl4 0.211(10) 0.200(9) 0.092(6) -0.018(6) 0.006(6) -0.086(8) Cl5 0.156(7) 0.063(4) 0.141(7) -0.014(4) 0.048(6) 0.004(5) Cl7 0.180(8) 0.086(5) 0.129(7) 0.013(5) -0.039(6) -0.034(5) Cl11 0.28(2) 0.124(13) 0.098(12) -0.020(10) 0.028(13) -0.099(15) Cl1X 0.22(2) 0.132(15) 0.068(10) -0.044(10) 0.054(12) -0.017(14) Cl2X 0.19(3) 0.16(2) 0.51(5) 0.07(3) -0.13(3) -0.07(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 P4 2.387(4) . ? Ag1 Br5 2.751(2) . ? Ag1 Br1 2.752(2) . ? Ag1 Br3 2.793(2) . ? Ag1 Ag4 3.268(2) . ? Ag2 P1 2.403(5) . ? Ag2 Br3 2.650(2) . ? Ag2 Br5 2.755(2) . ? Ag2 Br2 3.067(3) . ? Ag2 Ag5 3.323(2) . ? Ag3 P5 2.393(5) . ? Ag3 Br5 2.667(2) . ? Ag3 Br2 2.758(2) . ? Ag3 Br1 2.845(2) . ? Ag3 Ag6 3.224(2) . ? Ag4 P3 2.402(5) . ? Ag4 Br4 2.739(2) . ? Ag4 Br3 2.798(2) . ? Ag4 Br1 2.852(2) . ? Ag5 P2 2.382(5) . ? Ag5 Br4 2.694(2) . ? Ag5 Br2 2.773(2) . ? Ag5 Br3 2.880(2) . ? Ag6 P6 2.401(4) . ? Ag6 Br2 2.701(2) . ? Ag6 Br4 2.752(2) . ? Ag6 Br1 2.856(2) . ? Fe1 C10 2.008(16) . ? Fe1 C1 2.010(15) . ? Fe1 C3 2.012(17) . ? Fe1 C2 2.019(16) . ? Fe1 C6 2.021(15) . ? Fe1 C4 2.022(18) . ? Fe1 C9 2.030(16) . ? Fe1 C5 2.032(18) . ? Fe1 C7 2.034(14) . ? Fe1 C8 2.056(16) . ? Fe2 C17 2.018(15) . ? Fe2 C20 2.018(15) . ? Fe2 C15 2.023(16) . ? Fe2 C19 2.028(18) . ? Fe2 C11 2.051(15) . ? Fe2 C14 2.051(15) . ? Fe2 C16 2.052(14) . ? Fe2 C12 2.053(15) . ? Fe2 C13 2.054(15) . ? Fe2 C18 2.059(16) . ? Fe3 C21 2.027(16) . ? Fe3 C30 2.032(16) . ? Fe3 C23 2.032(17) . ? Fe3 C24 2.042(18) . ? Fe3 C26 2.044(16) . ? Fe3 C27 2.047(17) . ? Fe3 C25 2.051(15) . ? Fe3 C22 2.057(15) . ? Fe3 C29 2.058(18) . ? Fe3 C28 2.059(18) . ? P1 C1A 1.793(17) . ? P1 C1 1.835(16) . ? P1 C1B 1.845(18) . ? P2 C6 1.798(16) . ? P2 C1C 1.809(17) . ? P2 C1D 1.821(17) . ? P3 C11 1.776(16) . ? P3 C1F 1.838(16) . ? P3 C1E 1.859(16) . ? P4 C16 1.778(15) . ? P4 C1H 1.796(16) . ? P4 C1G 1.846(15) . ? P5 C21 1.801(16) . ? P5 C1I 1.825(16) . ? P5 C1J 1.840(16) . ? P6 C26 1.778(16) . ? P6 C1L 1.810(16) . ? P6 C1K 1.821(15) . ? C1S F1 1.30(3) . ? C1S F3 1.33(3) . ? C1S F2 1.36(3) . ? C1S S1 1.79(3) . ? S1 O1 1.393(14) . ? S1 O2 1.421(14) . ? S1 O3 1.437(16) . ? C1 C5 1.40(2) . ? C1 C2 1.43(2) . ? C2 C3 1.42(2) . ? C3 C4 1.40(2) . ? C4 C5 1.38(2) . ? C6 C7 1.424(19) . ? C6 C10 1.45(2) . ? C7 C8 1.41(2) . ? C8 C9 1.39(2) . ? C9 C10 1.37(2) . ? C11 C15 1.42(2) . ? C11 C12 1.46(2) . ? C12 C13 1.388(19) . ? C13 C14 1.426(19) . ? C14 C15 1.41(2) . ? C16 C20 1.395(19) . ? C16 C17 1.407(19) . ? C17 C18 1.382(19) . ? C18 C19 1.42(2) . ? C19 C20 1.40(2) . ? C21 C25 1.40(2) . ? C21 C22 1.46(2) . ? C22 C23 1.40(2) . ? C23 C24 1.41(2) . ? C24 C25 1.39(2) . ? C26 C30 1.41(2) . ? C26 C27 1.44(2) . ? C27 C28 1.44(2) . ? C28 C29 1.35(2) . ? C29 C30 1.45(2) . ? C1A C2A 1.38(2) . ? C1A C6A 1.45(2) . ? C2A C3A 1.41(2) . ? C3A C4A 1.41(3) . ? C4A C5A 1.36(3) . ? C5A C6A 1.35(3) . ? C1B C6B 1.36(2) . ? C1B C2B 1.40(2) . ? C2B C3B 1.38(2) . ? C3B C4B 1.27(3) . ? C4B C5B 1.41(3) . ? C5B C6B 1.41(3) . ? C1C C6C 1.37(2) . ? C1C C2C 1.42(2) . ? C2C C3C 1.38(2) . ? C3C C4C 1.36(2) . ? C4C C5C 1.35(2) . ? C5C C6C 1.40(2) . ? C1D C2D 1.35(2) . ? C1D C6D 1.37(3) . ? C2D C3D 1.41(2) . ? C3D C4D 1.33(3) . ? C4D C5D 1.35(3) . ? C5D C6D 1.41(3) . ? C1E C6E 1.34(2) . ? C1E C2E 1.40(2) . ? C2E C3E 1.36(2) . ? C3E C4E 1.39(2) . ? C4E C5E 1.35(2) . ? C5E C6E 1.38(2) . ? C1F C2F 1.37(2) . ? C1F C6F 1.42(2) . ? C2F C3F 1.39(2) . ? C3F C4F 1.33(2) . ? C4F C5F 1.31(2) . ? C5F C6F 1.43(2) . ? C1G C2G 1.356(19) . ? C1G C6G 1.36(2) . ? C2G C3G 1.39(2) . ? C3G C4G 1.39(2) . ? C4G C5G 1.35(2) . ? C5G C6G 1.38(2) . ? C1H C2H 1.33(2) . ? C1H C6H 1.36(2) . ? C2H C3H 1.40(2) . ? C3H C4H 1.38(2) . ? C4H C5H 1.41(2) . ? C5H C6H 1.41(2) . ? C1I C2I 1.36(2) . ? C1I C6I 1.37(2) . ? C2I C3I 1.35(2) . ? C3I C4I 1.36(2) . ? C4I C5I 1.35(2) . ? C5I C6I 1.45(2) . ? C1J C6J 1.327(19) . ? C1J C2J 1.39(2) . ? C2J C3J 1.36(2) . ? C3J C4J 1.35(2) . ? C4J C5J 1.38(2) . ? C5J C6J 1.38(2) . ? C1K C2K 1.36(2) . ? C1K C6K 1.39(2) . ? C2K C3K 1.41(2) . ? C3K C4K 1.38(2) . ? C4K C5K 1.37(2) . ? C5K C6K 1.36(2) . ? C1L C2L 1.31(2) . ? C1L C6L 1.33(3) . ? C2L C3L 1.40(2) . ? C3L C4L 1.30(3) . ? C4L C5L 1.38(4) . ? C5L C6L 1.48(4) . ? C2S Cl1 1.71(2) . ? C2S Cl2 1.71(2) . ? C2S Cl3 1.75(2) . ? Cl6 C3S 1.690(8) . ? Cl4 C3S 1.723(10) . ? Cl5 C3S 1.714(8) . ? Cl11 Cl2X 2.2412 . ? Cl1X Cl2X 1.0890 . ? Cl1X Cl2X 2.467(10) 2_666 ? Cl2X Cl2X 1.514(10) 2_666 ? Cl2X Cl1X 2.467(10) 2_666 ? 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 P4 Ag1 Br5 111.97(12) . . ? P4 Ag1 Br1 124.40(12) . . ? Br5 Ag1 Br1 93.81(7) . . ? P4 Ag1 Br3 122.71(13) . . ? Br5 Ag1 Br3 100.00(7) . . ? Br1 Ag1 Br3 98.06(6) . . ? P4 Ag1 Ag4 118.37(12) . . ? Br5 Ag1 Ag4 129.60(6) . . ? Br1 Ag1 Ag4 55.77(5) . . ? Br3 Ag1 Ag4 54.30(5) . . ? P1 Ag2 Br3 130.43(14) . . ? P1 Ag2 Br5 107.57(13) . . ? Br3 Ag2 Br5 103.57(7) . . ? P1 Ag2 Br2 120.92(13) . . ? Br3 Ag2 Br2 94.74(7) . . ? Br5 Ag2 Br2 92.50(7) . . ? P1 Ag2 Ag5 119.84(12) . . ? Br3 Ag2 Ag5 56.30(5) . . ? Br5 Ag2 Ag5 130.22(7) . . ? Br2 Ag2 Ag5 51.24(5) . . ? P5 Ag3 Br5 117.96(12) . . ? P5 Ag3 Br2 112.46(12) . . ? Br5 Ag3 Br2 101.83(7) . . ? P5 Ag3 Br1 129.40(12) . . ? Br5 Ag3 Br1 93.55(7) . . ? Br2 Ag3 Br1 96.66(7) . . ? P5 Ag3 Ag6 111.51(12) . . ? Br5 Ag3 Ag6 130.34(7) . . ? Br2 Ag3 Ag6 52.99(5) . . ? Br1 Ag3 Ag6 55.72(5) . . ? P3 Ag4 Br4 119.76(12) . . ? P3 Ag4 Br3 119.75(12) . . ? Br4 Ag4 Br3 93.99(7) . . ? P3 Ag4 Br1 122.74(13) . . ? Br4 Ag4 Br1 98.71(7) . . ? Br3 Ag4 Br1 95.63(6) . . ? P3 Ag4 Ag1 112.84(11) . . ? Br4 Ag4 Ag1 127.22(7) . . ? Br3 Ag4 Ag1 54.16(5) . . ? Br1 Ag4 Ag1 52.91(5) . . ? P2 Ag5 Br4 125.44(13) . . ? P2 Ag5 Br2 118.40(13) . . ? Br4 Ag5 Br2 93.82(7) . . ? P2 Ag5 Br3 122.28(13) . . ? Br4 Ag5 Br3 93.15(7) . . ? Br2 Ag5 Br3 96.44(7) . . ? P2 Ag5 Ag2 109.45(12) . . ? Br4 Ag5 Ag2 125.00(7) . . ? Br2 Ag5 Ag2 59.61(6) . . ? Br3 Ag5 Ag2 49.96(5) . . ? P6 Ag6 Br2 143.65(13) . . ? P6 Ag6 Br4 113.15(12) . . ? Br2 Ag6 Br4 94.14(7) . . ? P6 Ag6 Br1 101.35(12) . . ? Br2 Ag6 Br1 97.69(7) . . ? Br4 Ag6 Br1 98.34(7) . . ? P6 Ag6 Ag3 114.72(12) . . ? Br2 Ag6 Ag3 54.61(5) . . ? Br4 Ag6 Ag3 128.79(7) . . ? Br1 Ag6 Ag3 55.39(5) . . ? Ag1 Br1 Ag3 83.47(6) . . ? Ag1 Br1 Ag4 71.32(6) . . ? Ag3 Br1 Ag4 120.72(7) . . ? Ag1 Br1 Ag6 120.69(7) . . ? Ag3 Br1 Ag6 68.89(6) . . ? Ag4 Br1 Ag6 79.48(6) . . ? Ag6 Br2 Ag3 72.40(6) . . ? Ag6 Br2 Ag5 85.38(7) . . ? Ag3 Br2 Ag5 125.58(8) . . ? Ag6 Br2 Ag2 118.05(7) . . ? Ag3 Br2 Ag2 78.65(6) . . ? Ag5 Br2 Ag2 69.15(6) . . ? Ag2 Br3 Ag1 78.72(7) . . ? Ag2 Br3 Ag4 123.74(8) . . ? Ag1 Br3 Ag4 71.54(6) . . ? Ag2 Br3 Ag5 73.75(7) . . ? Ag1 Br3 Ag5 122.61(8) . . ? Ag4 Br3 Ag5 83.65(6) . . ? Ag5 Br4 Ag4 88.37(7) . . ? Ag5 Br4 Ag6 85.95(7) . . ? Ag4 Br4 Ag6 83.31(7) . . ? Ag3 Br5 Ag1 86.89(7) . . ? Ag3 Br5 Ag2 86.02(7) . . ? Ag1 Br5 Ag2 77.71(7) . . ? C10 Fe1 C1 113.8(6) . . ? C10 Fe1 C3 166.4(7) . . ? C1 Fe1 C3 68.4(7) . . ? C10 Fe1 C2 131.1(7) . . ? C1 Fe1 C2 41.6(6) . . ? C3 Fe1 C2 41.3(6) . . ? C10 Fe1 C6 42.2(6) . . ? C1 Fe1 C6 133.9(6) . . ? C3 Fe1 C6 146.0(7) . . ? C2 Fe1 C6 172.6(7) . . ? C10 Fe1 C4 153.0(7) . . ? C1 Fe1 C4 67.7(7) . . ? C3 Fe1 C4 40.5(6) . . ? C2 Fe1 C4 69.3(7) . . ? C6 Fe1 C4 115.9(7) . . ? C10 Fe1 C9 39.7(6) . . ? C1 Fe1 C9 121.2(7) . . ? C3 Fe1 C9 127.1(7) . . ? C2 Fe1 C9 107.8(7) . . ? C6 Fe1 C9 68.8(6) . . ? C4 Fe1 C9 164.0(7) . . ? C10 Fe1 C5 123.2(7) . . ? C1 Fe1 C5 40.5(6) . . ? C3 Fe1 C5 67.8(7) . . ? C2 Fe1 C5 69.4(7) . . ? C6 Fe1 C5 110.7(7) . . ? C4 Fe1 C5 39.7(6) . . ? C9 Fe1 C5 155.4(7) . . ? C10 Fe1 C7 68.7(6) . . ? C1 Fe1 C7 169.7(6) . . ? C3 Fe1 C7 111.7(7) . . ? C2 Fe1 C7 144.7(6) . . ? C6 Fe1 C7 41.1(5) . . ? C4 Fe1 C7 105.3(7) . . ? C9 Fe1 C7 67.5(6) . . ? C5 Fe1 C7 129.4(7) . . ? C10 Fe1 C8 67.6(6) . . ? C1 Fe1 C8 150.0(6) . . ? C3 Fe1 C8 103.6(7) . . ? C2 Fe1 C8 113.2(7) . . ? C6 Fe1 C8 68.8(6) . . ? C4 Fe1 C8 125.7(7) . . ? C9 Fe1 C8 39.8(6) . . ? C5 Fe1 C8 164.6(7) . . ? C7 Fe1 C8 40.2(5) . . ? C17 Fe2 C20 67.1(6) . . ? C17 Fe2 C15 130.8(6) . . ? C20 Fe2 C15 145.0(6) . . ? C17 Fe2 C19 67.6(7) . . ? C20 Fe2 C19 40.4(6) . . ? C15 Fe2 C19 111.8(7) . . ? C17 Fe2 C11 111.3(6) . . ? C20 Fe2 C11 173.7(6) . . ? C15 Fe2 C11 40.8(6) . . ? C19 Fe2 C11 145.3(7) . . ? C17 Fe2 C14 166.1(6) . . ? C20 Fe2 C14 114.1(6) . . ? C15 Fe2 C14 40.6(6) . . ? C19 Fe2 C14 103.8(7) . . ? C11 Fe2 C14 69.1(6) . . ? C17 Fe2 C16 40.4(5) . . ? C20 Fe2 C16 40.1(5) . . ? C15 Fe2 C16 171.1(6) . . ? C19 Fe2 C16 68.3(7) . . ? C11 Fe2 C16 134.8(6) . . ? C14 Fe2 C16 148.3(6) . . ? C17 Fe2 C12 122.2(6) . . ? C20 Fe2 C12 133.4(6) . . ? C15 Fe2 C12 68.2(6) . . ? C19 Fe2 C12 167.9(7) . . ? C11 Fe2 C12 41.7(6) . . ? C14 Fe2 C12 67.9(6) . . ? C16 Fe2 C12 113.7(6) . . ? C17 Fe2 C13 153.2(6) . . ? C20 Fe2 C13 109.8(6) . . ? C15 Fe2 C13 67.9(6) . . ? C19 Fe2 C13 128.6(7) . . ? C11 Fe2 C13 68.7(6) . . ? C14 Fe2 C13 40.6(5) . . ? C16 Fe2 C13 119.5(6) . . ? C12 Fe2 C13 39.5(5) . . ? C17 Fe2 C18 39.6(5) . . ? C20 Fe2 C18 67.4(6) . . ? C15 Fe2 C18 106.2(7) . . ? C19 Fe2 C18 40.5(6) . . ? C11 Fe2 C18 115.6(6) . . ? C14 Fe2 C18 126.9(6) . . ? C16 Fe2 C18 67.7(6) . . ? C12 Fe2 C18 151.5(6) . . ? C13 Fe2 C18 166.2(6) . . ? C21 Fe3 C30 109.8(7) . . ? C21 Fe3 C23 69.0(7) . . ? C30 Fe3 C23 167.9(7) . . ? C21 Fe3 C24 68.4(7) . . ? C30 Fe3 C24 151.2(7) . . ? C23 Fe3 C24 40.5(6) . . ? C21 Fe3 C26 131.2(6) . . ? C30 Fe3 C26 40.5(6) . . ? C23 Fe3 C26 149.1(7) . . ? C24 Fe3 C26 117.8(7) . . ? C21 Fe3 C27 170.8(7) . . ? C30 Fe3 C27 67.7(7) . . ? C23 Fe3 C27 115.4(7) . . ? C24 Fe3 C27 109.3(7) . . ? C26 Fe3 C27 41.1(6) . . ? C21 Fe3 C25 40.3(6) . . ? C30 Fe3 C25 120.1(7) . . ? C23 Fe3 C25 67.3(7) . . ? C24 Fe3 C25 39.6(6) . . ? C26 Fe3 C25 111.2(6) . . ? C27 Fe3 C25 132.4(7) . . ? C21 Fe3 C22 41.9(6) . . ? C30 Fe3 C22 131.1(6) . . ? C23 Fe3 C22 40.1(6) . . ? C24 Fe3 C22 67.9(7) . . ? C26 Fe3 C22 170.5(6) . . ? C27 Fe3 C22 146.5(6) . . ? C25 Fe3 C22 67.8(6) . . ? C21 Fe3 C29 117.4(7) . . ? C30 Fe3 C29 41.4(6) . . ? C23 Fe3 C29 127.6(7) . . ? C24 Fe3 C29 166.1(7) . . ? C26 Fe3 C29 69.0(7) . . ? C27 Fe3 C29 67.1(7) . . ? C25 Fe3 C29 152.2(7) . . ? C22 Fe3 C29 107.3(7) . . ? C21 Fe3 C28 147.1(7) . . ? C30 Fe3 C28 67.5(7) . . ? C23 Fe3 C28 106.6(7) . . ? C24 Fe3 C28 130.3(7) . . ? C26 Fe3 C28 69.3(7) . . ? C27 Fe3 C28 41.2(6) . . ? C25 Fe3 C28 169.6(7) . . ? C22 Fe3 C28 113.5(7) . . ? C29 Fe3 C28 38.2(6) . . ? C1A P1 C1 103.1(8) . . ? C1A P1 C1B 103.4(8) . . ? C1 P1 C1B 107.2(8) . . ? C1A P1 Ag2 113.1(6) . . ? C1 P1 Ag2 116.9(5) . . ? C1B P1 Ag2 111.9(6) . . ? C6 P2 C1C 105.8(7) . . ? C6 P2 C1D 103.8(8) . . ? C1C P2 C1D 103.1(8) . . ? C6 P2 Ag5 116.5(5) . . ? C1C P2 Ag5 113.5(6) . . ? C1D P2 Ag5 112.8(6) . . ? C11 P3 C1F 106.1(7) . . ? C11 P3 C1E 105.0(7) . . ? C1F P3 C1E 101.6(7) . . ? C11 P3 Ag4 115.5(6) . . ? C1F P3 Ag4 111.1(5) . . ? C1E P3 Ag4 116.2(5) . . ? C16 P4 C1H 104.8(7) . . ? C16 P4 C1G 104.0(7) . . ? C1H P4 C1G 105.4(7) . . ? C16 P4 Ag1 116.5(5) . . ? C1H P4 Ag1 110.7(5) . . ? C1G P4 Ag1 114.4(5) . . ? C21 P5 C1I 102.7(7) . . ? C21 P5 C1J 107.4(7) . . ? C1I P5 C1J 102.3(7) . . ? C21 P5 Ag3 116.7(6) . . ? C1I P5 Ag3 114.7(5) . . ? C1J P5 Ag3 111.7(5) . . ? C26 P6 C1L 104.0(7) . . ? C26 P6 C1K 101.5(7) . . ? C1L P6 C1K 104.0(7) . . ? C26 P6 Ag6 118.5(5) . . ? C1L P6 Ag6 115.0(6) . . ? C1K P6 Ag6 112.1(5) . . ? F1 C1S F3 106(2) . . ? F1 C1S F2 106(2) . . ? F3 C1S F2 105(2) . . ? F1 C1S S1 115(2) . . ? F3 C1S S1 112(2) . . ? F2 C1S S1 110.7(19) . . ? O1 S1 O2 115.9(10) . . ? O1 S1 O3 114.3(11) . . ? O2 S1 O3 115.9(12) . . ? O1 S1 C1S 102.8(12) . . ? O2 S1 C1S 102.4(12) . . ? O3 S1 C1S 102.5(13) . . ? C5 C1 C2 109.2(15) . . ? C5 C1 P1 123.7(13) . . ? C2 C1 P1 127.1(13) . . ? C5 C1 Fe1 70.6(10) . . ? C2 C1 Fe1 69.5(9) . . ? P1 C1 Fe1 126.9(8) . . ? C3 C2 C1 104.8(15) . . ? C3 C2 Fe1 69.1(10) . . ? C1 C2 Fe1 68.9(9) . . ? C4 C3 C2 109.1(17) . . ? C4 C3 Fe1 70.1(11) . . ? C2 C3 Fe1 69.6(10) . . ? C5 C4 C3 108.8(18) . . ? C5 C4 Fe1 70.5(11) . . ? C3 C4 Fe1 69.3(11) . . ? C4 C5 C1 108.1(17) . . ? C4 C5 Fe1 69.8(11) . . ? C1 C5 Fe1 68.9(10) . . ? C7 C6 C10 105.1(14) . . ? C7 C6 P2 131.8(12) . . ? C10 C6 P2 123.1(12) . . ? C7 C6 Fe1 69.9(8) . . ? C10 C6 Fe1 68.4(9) . . ? P2 C6 Fe1 127.1(8) . . ? C8 C7 C6 109.0(14) . . ? C8 C7 Fe1 70.7(9) . . ? C6 C7 Fe1 69.0(9) . . ? C9 C8 C7 107.6(15) . . ? C9 C8 Fe1 69.1(9) . . ? C7 C8 Fe1 69.0(9) . . ? C10 C9 C8 109.9(16) . . ? C10 C9 Fe1 69.3(10) . . ? C8 C9 Fe1 71.1(10) . . ? C9 C10 C6 108.5(15) . . ? C9 C10 Fe1 71.0(10) . . ? C6 C10 Fe1 69.4(9) . . ? C15 C11 C12 105.1(14) . . ? C15 C11 P3 132.7(13) . . ? C12 C11 P3 122.2(12) . . ? C15 C11 Fe2 68.6(9) . . ? C12 C11 Fe2 69.2(8) . . ? P3 C11 Fe2 124.5(8) . . ? C13 C12 C11 108.7(14) . . ? C13 C12 Fe2 70.3(9) . . ? C11 C12 Fe2 69.0(8) . . ? C12 C13 C14 109.2(14) . . ? C12 C13 Fe2 70.2(9) . . ? C14 C13 Fe2 69.6(9) . . ? C15 C14 C13 106.6(14) . . ? C15 C14 Fe2 68.6(9) . . ? C13 C14 Fe2 69.8(9) . . ? C14 C15 C11 110.4(15) . . ? C14 C15 Fe2 70.8(9) . . ? C11 C15 Fe2 70.6(9) . . ? C20 C16 C17 105.4(14) . . ? C20 C16 P4 129.0(12) . . ? C17 C16 P4 125.5(12) . . ? C20 C16 Fe2 68.6(9) . . ? C17 C16 Fe2 68.5(8) . . ? P4 C16 Fe2 126.2(8) . . ? C18 C17 C16 110.4(14) . . ? C18 C17 Fe2 71.8(9) . . ? C16 C17 Fe2 71.1(9) . . ? C17 C18 C19 107.0(15) . . ? C17 C18 Fe2 68.6(9) . . ? C19 C18 Fe2 68.6(10) . . ? C20 C19 C18 107.0(16) . . ? C20 C19 Fe2 69.4(10) . . ? C18 C19 Fe2 70.9(10) . . ? C16 C20 C19 110.1(15) . . ? C16 C20 Fe2 71.3(9) . . ? C19 C20 Fe2 70.2(10) . . ? C25 C21 C22 106.3(14) . . ? C25 C21 P5 124.8(13) . . ? C22 C21 P5 128.8(12) . . ? C25 C21 Fe3 70.8(9) . . ? C22 C21 Fe3 70.1(8) . . ? P5 C21 Fe3 125.0(8) . . ? C23 C22 C21 106.8(15) . . ? C23 C22 Fe3 69.0(10) . . ? C21 C22 Fe3 67.9(9) . . ? C22 C23 C24 109.0(16) . . ? C22 C23 Fe3 70.9(10) . . ? C24 C23 Fe3 70.1(10) . . ? C25 C24 C23 107.9(16) . . ? C25 C24 Fe3 70.5(10) . . ? C23 C24 Fe3 69.4(10) . . ? C24 C25 C21 109.9(15) . . ? C24 C25 Fe3 69.8(10) . . ? C21 C25 Fe3 68.9(9) . . ? C30 C26 C27 105.8(15) . . ? C30 C26 P6 123.6(13) . . ? C27 C26 P6 130.4(13) . . ? C30 C26 Fe3 69.3(9) . . ? C27 C26 Fe3 69.5(10) . . ? P6 C26 Fe3 129.6(9) . . ? C26 C27 C28 108.1(16) . . ? C26 C27 Fe3 69.3(9) . . ? C28 C27 Fe3 69.8(10) . . ? C29 C28 C27 108.5(17) . . ? C29 C28 Fe3 70.9(11) . . ? C27 C28 Fe3 69.0(10) . . ? C28 C29 C30 108.7(17) . . ? C28 C29 Fe3 70.9(11) . . ? C30 C29 Fe3 68.3(10) . . ? C26 C30 C29 108.8(15) . . ? C26 C30 Fe3 70.2(10) . . ? C29 C30 Fe3 70.3(10) . . ? C2A C1A C6A 117.2(17) . . ? C2A C1A P1 122.5(14) . . ? C6A C1A P1 119.9(14) . . ? C1A C2A C3A 123.2(19) . . ? C2A C3A C4A 117(2) . . ? C5A C4A C3A 120(3) . . ? C6A C5A C4A 123(3) . . ? C5A C6A C1A 118(2) . . ? C6B C1B C2B 122.3(18) . . ? C6B C1B P1 116.9(15) . . ? C2B C1B P1 120.7(14) . . ? C3B C2B C1B 118.0(19) . . ? C4B C3B C2B 121(2) . . ? C3B C4B C5B 122(3) . . ? C4B C5B C6B 119(2) . . ? C1B C6B C5B 117(2) . . ? C6C C1C C2C 118.6(17) . . ? C6C C1C P2 118.9(13) . . ? C2C C1C P2 122.5(14) . . ? C3C C2C C1C 118.7(19) . . ? C4C C3C C2C 121(2) . . ? C5C C4C C3C 121(2) . . ? C4C C5C C6C 119(2) . . ? C1C C6C C5C 121.4(17) . . ? C2D C1D C6D 118(2) . . ? C2D C1D P2 123.8(15) . . ? C6D C1D P2 117.8(18) . . ? C1D C2D C3D 121.4(18) . . ? C4D C3D C2D 120(2) . . ? C3D C4D C5D 119(3) . . ? C4D C5D C6D 122(3) . . ? C1D C6D C5D 119(3) . . ? C6E C1E C2E 120.0(16) . . ? C6E C1E P3 118.9(13) . . ? C2E C1E P3 121.0(12) . . ? C3E C2E C1E 120.6(17) . . ? C2E C3E C4E 117.9(19) . . ? C5E C4E C3E 122(2) . . ? C4E C5E C6E 119.6(18) . . ? C1E C6E C5E 120.1(17) . . ? C2F C1F C6F 119.3(15) . . ? C2F C1F P3 119.2(13) . . ? C6F C1F P3 121.4(12) . . ? C1F C2F C3F 121.9(17) . . ? C4F C3F C2F 117.7(18) . . ? C5F C4F C3F 124.0(19) . . ? C4F C5F C6F 121.0(18) . . ? C1F C6F C5F 116.0(16) . . ? C2G C1G C6G 121.5(15) . . ? C2G C1G P4 120.1(12) . . ? C6G C1G P4 118.5(12) . . ? C1G C2G C3G 118.4(16) . . ? C2G C3G C4G 120.5(17) . . ? C5G C4G C3G 119.4(17) . . ? C4G C5G C6G 120.3(17) . . ? C1G C6G C5G 119.9(16) . . ? C2H C1H C6H 116.2(16) . . ? C2H C1H P4 122.3(14) . . ? C6H C1H P4 121.2(13) . . ? C1H C2H C3H 126.0(19) . . ? C4H C3H C2H 116(2) . . ? C3H C4H C5H 122(2) . . ? C4H C5H C6H 116.4(18) . . ? C1H C6H C5H 123.5(17) . . ? C2I C1I C6I 118.3(16) . . ? C2I C1I P5 119.1(13) . . ? C6I C1I P5 122.6(13) . . ? C3I C2I C1I 122.2(19) . . ? C2I C3I C4I 121(2) . . ? C5I C4I C3I 120(2) . . ? C4I C5I C6I 119.0(19) . . ? C1I C6I C5I 119.6(17) . . ? C6J C1J C2J 119.6(15) . . ? C6J C1J P5 119.6(13) . . ? C2J C1J P5 120.7(12) . . ? C3J C2J C1J 120.9(17) . . ? C4J C3J C2J 118.9(18) . . ? C3J C4J C5J 121.1(18) . . ? C6J C5J C4J 118.6(17) . . ? C1J C6J C5J 120.9(16) . . ? C2K C1K C6K 119.2(16) . . ? C2K C1K P6 122.7(13) . . ? C6K C1K P6 118.0(12) . . ? C1K C2K C3K 120.4(18) . . ? C4K C3K C2K 118.6(18) . . ? C5K C4K C3K 121.0(19) . . ? C6K C5K C4K 119.4(19) . . ? C5K C6K C1K 121.1(17) . . ? C2L C1L C6L 121(2) . . ? C2L C1L P6 123.2(14) . . ? C6L C1L P6 116.0(17) . . ? C1L C2L C3L 122.5(19) . . ? C4L C3L C2L 120(3) . . ? C3L C4L C5L 120(3) . . ? C4L C5L C6L 118(4) . . ? C1L C6L C5L 117(3) . . ? Cl1 C2S Cl2 112.3(13) . . ? Cl1 C2S Cl3 109.0(13) . . ? Cl2 C2S Cl3 108.2(12) . . ? Cl6 C3S Cl5 111.3(4) . . ? Cl6 C3S Cl4 108.4(5) . . ? Cl5 C3S Cl4 109.1(5) . . ? Cl2X Cl1X Cl2X 22.0(2) . 2_666 ? Cl1X Cl2X Cl2X 142.3(3) . 2_666 ? Cl1X Cl2X Cl11 110.9 . . ? Cl2X Cl2X Cl11 102.7(3) 2_666 . ? Cl1X Cl2X Cl1X 158.0(2) . 2_666 ? Cl2X Cl2X Cl1X 15.66(16) 2_666 2_666 ? Cl11 Cl2X Cl1X 88.7(2) . 2_666 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.636 _refine_diff_density_min -0.758 _refine_diff_density_rms 0.160 # Attachment 'Complex_3.cif' data_6285 _database_code_depnum_ccdc_archive 'CCDC 647359' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104.50 H87 Ag6 Cl7 F1.50 Fe3 I5 O0.50 P6.50' _chemical_formula_weight 3277.97 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe 0.3463 0.8444 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 14.0043(14) _cell_length_b 14.5664(15) _cell_length_c 28.009(3) _cell_angle_alpha 80.220(2) _cell_angle_beta 89.298(2) _cell_angle_gamma 78.533(2) _cell_volume 5516.8(10) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 7532 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 27.25 _exptl_crystal_description 'Thin Plate' _exptl_crystal_colour Orange _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.973 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3146 _exptl_absorpt_coefficient_mu 3.134 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.4155 _exptl_absorpt_correction_T_max 0.8849 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 30909 _diffrn_reflns_av_R_equivalents 0.0538 _diffrn_reflns_av_sigmaI/netI 0.1056 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 0.74 _diffrn_reflns_theta_max 25.00 _reflns_number_total 19278 _reflns_number_gt 15696 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. REfinement was done with anisotropic thermal parameters for the heavier atoms and isotropic thermal parameters for the lighter ones. Restraints were applied ti C-F and C-Cl distances to keep the values in normal ranges. ; _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^)+(0.0001P)^2^+688.3327P] 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 19278 _refine_ls_number_parameters 522 _refine_ls_number_restraints 12 _refine_ls_R_factor_all 0.1684 _refine_ls_R_factor_gt 0.1484 _refine_ls_wR_factor_ref 0.3292 _refine_ls_wR_factor_gt 0.3204 _refine_ls_goodness_of_fit_ref 1.201 _refine_ls_restrained_S_all 1.201 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.79999(17) 0.62220(16) 0.71334(9) 0.0371(6) Uani 1 1 d . . . Ag2 Ag 1.00338(15) 0.57140(16) 0.75883(9) 0.0330(5) Uani 1 1 d . . . Ag3 Ag 0.79074(16) 0.51739(17) 0.84273(9) 0.0355(5) Uani 1 1 d . . . Ag4 Ag 0.80216(16) 0.41788(16) 0.66767(8) 0.0327(5) Uani 1 1 d . . . Ag5 Ag 1.04439(15) 0.35408(16) 0.74589(9) 0.0336(5) Uani 1 1 d . . . Ag6 Ag 0.84827(16) 0.31591(15) 0.80522(9) 0.0333(5) Uani 1 1 d . . . Fe1 Fe 0.6047(3) 0.6880(3) 0.57786(14) 0.0244(8) Uani 1 1 d . . . Fe2 Fe 0.6701(3) 0.2717(3) 0.94243(14) 0.0264(9) Uani 1 1 d . . . Fe3 Fe 1.3367(3) 0.4659(3) 0.74691(13) 0.0211(8) Uani 1 1 d . . . I1 I 0.96212(12) 0.51698(12) 0.66712(6) 0.0257(4) Uani 1 1 d . . . I2 I 0.84471(14) 0.68976(13) 0.80092(7) 0.0325(4) Uani 1 1 d . . . I3 I 0.99271(12) 0.41108(12) 0.83790(6) 0.0261(4) Uani 1 1 d . . . I4 I 0.91410(13) 0.24204(12) 0.71625(7) 0.0291(4) Uani 1 1 d . . . I5 I 0.70085(12) 0.46865(12) 0.75674(6) 0.0223(4) Uani 1 1 d . . . P1 P 0.6888(5) 0.4445(5) 0.5999(3) 0.0244(15) Uani 1 1 d . . . P2 P 0.7173(5) 0.7719(5) 0.6650(3) 0.0250(15) Uani 1 1 d . . . P3 P 0.6802(5) 0.5068(5) 0.9101(3) 0.0258(15) Uani 1 1 d . . . P4 P 0.8423(5) 0.1748(5) 0.8653(3) 0.0268(15) Uani 1 1 d . . . P5 P 1.2163(5) 0.2844(5) 0.7374(3) 0.0221(14) Uani 1 1 d . . . P6 P 1.1451(5) 0.6483(5) 0.7530(3) 0.0251(15) Uani 1 1 d . . . C1 C 0.5961(19) 0.5504(19) 0.5954(9) 0.024(6) Uiso 1 1 d . . . C2 C 0.539(2) 0.594(2) 0.5518(11) 0.035(7) Uiso 1 1 d . . . H2 H 0.5473 0.5746 0.5195 0.042 Uiso 1 1 calc R . . C3 C 0.466(3) 0.670(2) 0.5656(13) 0.047(8) Uiso 1 1 d . . . H3 H 0.4174 0.7149 0.5432 0.056 Uiso 1 1 calc R . . C4 C 0.481(2) 0.676(2) 0.6138(11) 0.035(7) Uiso 1 1 d . . . H4 H 0.4430 0.7230 0.6322 0.042 Uiso 1 1 calc R . . C5 C 0.564(2) 0.594(2) 0.6335(11) 0.034(7) Uiso 1 1 d . . . H5 H 0.5916 0.5782 0.6670 0.041 Uiso 1 1 calc R . . C6 C 0.690(2) 0.769(2) 0.6023(10) 0.028(6) Uiso 1 1 d . . . C7 C 0.615(2) 0.825(2) 0.5704(10) 0.028(6) Uiso 1 1 d . . . H7 H 0.5633 0.8770 0.5787 0.034 Uiso 1 1 calc R . . C8 C 0.626(2) 0.797(2) 0.5251(11) 0.034(7) Uiso 1 1 d . . . H8 H 0.5834 0.8251 0.4961 0.041 Uiso 1 1 calc R . . C9 C 0.707(2) 0.723(2) 0.5278(11) 0.036(7) Uiso 1 1 d . . . H9 H 0.7316 0.6877 0.5013 0.043 Uiso 1 1 calc R . . C10 C 0.742(2) 0.703(2) 0.5748(10) 0.032(6) Uiso 1 1 d . . . H10 H 0.7990 0.6528 0.5872 0.038 Uiso 1 1 calc R . . C11 C 0.6177(16) 0.4093(16) 0.9195(8) 0.014(5) Uiso 1 1 d . . . C12 C 0.561(2) 0.375(2) 0.9611(11) 0.031(6) Uiso 1 1 d . . . H12 H 0.5562 0.3979 0.9925 0.037 Uiso 1 1 calc R . . C13 C 0.525(2) 0.300(2) 0.9513(11) 0.035(7) Uiso 1 1 d . . . H13 H 0.4881 0.2606 0.9739 0.042 Uiso 1 1 calc R . . C14 C 0.542(2) 0.292(2) 0.9031(10) 0.032(6) Uiso 1 1 d . . . H14 H 0.5219 0.2429 0.8870 0.039 Uiso 1 1 calc R . . C15 C 0.6028(19) 0.3546(18) 0.8820(10) 0.025(6) Uiso 1 1 d . . . H15 H 0.6280 0.3613 0.8487 0.030 Uiso 1 1 calc R . . C16 C 0.793(2) 0.1828(19) 0.9246(10) 0.028(6) Uiso 1 1 d . . . C17 C 0.732(2) 0.131(2) 0.9537(12) 0.041(7) Uiso 1 1 d . . . H17 H 0.7018 0.0819 0.9429 0.049 Uiso 1 1 calc R . . C18 C 0.717(3) 0.158(3) 0.9973(14) 0.052(9) Uiso 1 1 d . . . H18 H 0.6770 0.1315 1.0233 0.062 Uiso 1 1 calc R . . C19 C 0.766(3) 0.230(3) 0.9984(14) 0.053(9) Uiso 1 1 d . . . H19 H 0.7672 0.2639 1.0261 0.063 Uiso 1 1 calc R . . C20 C 0.817(2) 0.249(2) 0.9538(12) 0.046(8) Uiso 1 1 d . . . H20 H 0.8610 0.2944 0.9455 0.055 Uiso 1 1 calc R . . C21 C 1.292(2) 0.363(2) 0.7143(10) 0.028(6) Uiso 1 1 d . . . C22 C 1.401(2) 0.351(2) 0.7199(11) 0.033(7) Uiso 1 1 d . . . H22 H 1.4438 0.2952 0.7393 0.039 Uiso 1 1 calc R . . C23 C 1.435(3) 0.427(2) 0.6943(12) 0.046(8) Uiso 1 1 d . . . H23 H 1.5038 0.4356 0.6915 0.055 Uiso 1 1 calc R . . C24 C 1.3496(19) 0.4915(19) 0.6723(10) 0.026(6) Uiso 1 1 d . . . H24 H 1.3495 0.5548 0.6527 0.031 Uiso 1 1 calc R . . C25 C 1.2695(18) 0.4572(18) 0.6846(9) 0.021(5) Uiso 1 1 d . . . H25 H 1.2027 0.4918 0.6745 0.025 Uiso 1 1 calc R . . C26 C 1.256(2) 0.5711(19) 0.7790(10) 0.027(6) Uiso 1 1 d . . . C27 C 1.356(2) 0.584(2) 0.7709(11) 0.038(7) Uiso 1 1 d . . . H27 H 1.3763 0.6402 0.7513 0.046 Uiso 1 1 calc R . . C28 C 1.419(2) 0.504(2) 0.7985(10) 0.032(6) Uiso 1 1 d . . . H28 H 1.4911 0.4926 0.8001 0.038 Uiso 1 1 calc R . . C29 C 1.3627(19) 0.4425(19) 0.8208(10) 0.026(6) Uiso 1 1 d . . . H29 H 1.3864 0.3802 0.8417 0.032 Uiso 1 1 calc R . . C30 C 1.2637(19) 0.4852(18) 0.8082(9) 0.024(6) Uiso 1 1 d . . . H30 H 1.2076 0.4557 0.8191 0.029 Uiso 1 1 calc R . . C1A C 0.6231(4) 0.3448(4) 0.6027(2) 0.030(6) Uiso 1 1 d G . . C2A C 0.6753(4) 0.2532(4) 0.6188(2) 0.083(14) Uiso 1 1 d G . . H2A H 0.7403 0.2438 0.6297 0.099 Uiso 1 1 calc R . . C3A C 0.6314(5) 0.1756(4) 0.6189(2) 0.12(2) Uiso 1 1 d G . . H3A H 0.6667 0.1137 0.6298 0.143 Uiso 1 1 calc R . . C4A C 0.5353(5) 0.1895(5) 0.6027(3) 0.089(15) Uiso 1 1 d G . . H4A H 0.5056 0.1370 0.6027 0.106 Uiso 1 1 calc R . . C5A C 0.4831(5) 0.2810(5) 0.5866(2) 0.056(10) Uiso 1 1 d G . . H5A H 0.4181 0.2904 0.5757 0.068 Uiso 1 1 calc R . . C6A C 0.5270(4) 0.3587(5) 0.5866(2) 0.030(6) Uiso 1 1 d G . . H6A H 0.4916 0.4206 0.5757 0.036 Uiso 1 1 calc R . . C1B C 0.7451(4) 0.4526(4) 0.53877(16) 0.026(6) Uiso 1 1 d G . . C2B C 0.6977(5) 0.4338(5) 0.49929(18) 0.043(8) Uiso 1 1 d G . . H2B H 0.6417 0.4072 0.5039 0.052 Uiso 1 1 calc R . . C3B C 0.7332(6) 0.4542(5) 0.45294(17) 0.067(11) Uiso 1 1 d G . . H3B H 0.7011 0.4415 0.4262 0.080 Uiso 1 1 calc R . . C4B C 0.8161(6) 0.4935(5) 0.44609(16) 0.059(10) Uiso 1 1 d G . . H4B H 0.8400 0.5073 0.4147 0.071 Uiso 1 1 calc R . . C5B C 0.8635(5) 0.5123(5) 0.48557(15) 0.047(8) Uiso 1 1 d G . . H5B H 0.9195 0.5389 0.4809 0.056 Uiso 1 1 calc R . . C6B C 0.8280(5) 0.4919(4) 0.53191(15) 0.042(8) Uiso 1 1 d G . . H6B H 0.8600 0.5046 0.5586 0.050 Uiso 1 1 calc R . . C1C C 0.7930(4) 0.8634(3) 0.6612(2) 0.030(6) Uiso 1 1 d G . . C2C C 0.8579(5) 0.8732(3) 0.6236(2) 0.087(15) Uiso 1 1 d G . . H2C H 0.8614 0.8351 0.5995 0.105 Uiso 1 1 calc R . . C3C C 0.9175(5) 0.9395(3) 0.6216(2) 0.108(19) Uiso 1 1 d G . . H3C H 0.9613 0.9461 0.5962 0.130 Uiso 1 1 calc R . . C4C C 0.9123(5) 0.9958(3) 0.6573(2) 0.066(11) Uiso 1 1 d G . . H4C H 0.9526 1.0406 0.6560 0.079 Uiso 1 1 calc R . . C5C C 0.8475(5) 0.9860(3) 0.6950(2) 0.065(11) Uiso 1 1 d G . . H5C H 0.8440 1.0241 0.7191 0.078 Uiso 1 1 calc R . . C6C C 0.7878(4) 0.9198(3) 0.6969(2) 0.053(9) Uiso 1 1 d G . . H6C H 0.7440 0.9131 0.7223 0.064 Uiso 1 1 calc R . . C1D C 0.6063(4) 0.8242(3) 0.6910(2) 0.039(7) Uiso 1 1 d G . . C2D C 0.5714(3) 0.7717(3) 0.7312(2) 0.042(8) Uiso 1 1 d G . . H2D H 0.6057 0.7102 0.7439 0.050 Uiso 1 1 calc R . . C3D C 0.4860(4) 0.8101(4) 0.7525(2) 0.048(8) Uiso 1 1 d G . . H3D H 0.4625 0.7746 0.7797 0.057 Uiso 1 1 calc R . . C4D C 0.4355(4) 0.9010(4) 0.7337(2) 0.058(10) Uiso 1 1 d G . . H4D H 0.3777 0.9270 0.7481 0.070 Uiso 1 1 calc R . . C5D C 0.4703(4) 0.9535(4) 0.6935(2) 0.060(10) Uiso 1 1 d G . . H5D H 0.4361 1.0150 0.6808 0.072 Uiso 1 1 calc R . . C6D C 0.5557(4) 0.9151(4) 0.6721(2) 0.038(7) Uiso 1 1 d G . . H6D H 0.5792 0.9506 0.6449 0.046 Uiso 1 1 calc R . . C1E C 0.5846(4) 0.6137(4) 0.90477(19) 0.026(6) Uiso 1 1 d G . . C2E C 0.6103(4) 0.7006(4) 0.9063(2) 0.048(8) Uiso 1 1 d G . . H2E H 0.6758 0.7035 0.9111 0.058 Uiso 1 1 calc R . . C3E C 0.5389(4) 0.7832(4) 0.9007(2) 0.076(13) Uiso 1 1 d G . . H3E H 0.5563 0.8420 0.9017 0.091 Uiso 1 1 calc R . . C4E C 0.4420(4) 0.7789(5) 0.8936(2) 0.067(11) Uiso 1 1 d G . . H4E H 0.3937 0.8348 0.8898 0.081 Uiso 1 1 calc R . . C5E C 0.4163(4) 0.6920(5) 0.8921(2) 0.049(9) Uiso 1 1 d G . . H5E H 0.3507 0.6891 0.8873 0.059 Uiso 1 1 calc R . . C6E C 0.4877(4) 0.6094(4) 0.8977(2) 0.029(6) Uiso 1 1 d G . . H6E H 0.4703 0.5506 0.8967 0.035 Uiso 1 1 calc R . . C1F C 0.7393(4) 0.5048(4) 0.96882(16) 0.031(6) Uiso 1 1 d G . . C2F C 0.6828(5) 0.5310(5) 1.00731(17) 0.032(6) Uiso 1 1 d G . . H2F H 0.6154 0.5541 1.0027 0.038 Uiso 1 1 calc R . . C3F C 0.7260(5) 0.5229(5) 1.05264(17) 0.058(10) Uiso 1 1 d G . . H3F H 0.6878 0.5406 1.0787 0.069 Uiso 1 1 calc R . . C4F C 0.8257(5) 0.4887(5) 1.05946(16) 0.044(8) Uiso 1 1 d G . . H4F H 0.8550 0.4833 1.0901 0.053 Uiso 1 1 calc R . . C5F C 0.8822(5) 0.4626(5) 1.02097(15) 0.050(9) Uiso 1 1 d G . . H5F H 0.9496 0.4395 1.0256 0.059 Uiso 1 1 calc R . . C6F C 0.8390(4) 0.4706(4) 0.97564(15) 0.027(6) Uiso 1 1 d G . . H6F H 0.8772 0.4529 0.9496 0.033 Uiso 1 1 calc R . . C1G C 0.7785(4) 0.0932(3) 0.8433(2) 0.031(6) Uiso 1 1 d G . . C2G C 0.7143(4) 0.1296(3) 0.8041(2) 0.055(9) Uiso 1 1 d G . . H2G H 0.7061 0.1940 0.7898 0.066 Uiso 1 1 calc R . . C3G C 0.6621(4) 0.0707(4) 0.7860(2) 0.068(11) Uiso 1 1 d G . . H3G H 0.6186 0.0952 0.7595 0.082 Uiso 1 1 calc R . . C4G C 0.6742(5) -0.0245(4) 0.8071(3) 0.064(11) Uiso 1 1 d G . . H4G H 0.6390 -0.0644 0.7948 0.077 Uiso 1 1 calc R . . C5G C 0.7385(5) -0.0609(4) 0.8463(3) 0.073(12) Uiso 1 1 d G . . H5G H 0.7467 -0.1253 0.8605 0.087 Uiso 1 1 calc R . . C6G C 0.7907(5) -0.0020(3) 0.8644(2) 0.047(8) Uiso 1 1 d G . . H6G H 0.8341 -0.0265 0.8909 0.056 Uiso 1 1 calc R . . C1H C 0.9672(4) 0.1050(3) 0.88151(19) 0.017(5) Uiso 1 1 d G . . C2H C 1.0386(4) 0.1076(3) 0.84668(19) 0.045(8) Uiso 1 1 d G . . H2H H 1.0221 0.1400 0.8150 0.054 Uiso 1 1 calc R . . C3H C 1.1344(4) 0.0623(3) 0.8587(2) 0.050(9) Uiso 1 1 d G . . H3H H 1.1827 0.0641 0.8351 0.061 Uiso 1 1 calc R . . C4H C 1.1588(5) 0.0143(3) 0.9056(2) 0.049(8) Uiso 1 1 d G . . H4H H 1.2236 -0.0163 0.9137 0.059 Uiso 1 1 calc R . . C5H C 1.0874(5) 0.0117(4) 0.9404(2) 0.073(12) Uiso 1 1 d G . . H5H H 1.1039 -0.0207 0.9721 0.087 Uiso 1 1 calc R . . C6H C 0.9916(5) 0.0570(3) 0.9284(2) 0.048(8) Uiso 1 1 d G . . H6H H 0.9433 0.0552 0.9519 0.057 Uiso 1 1 calc R . . C1I C 1.2247(4) 0.2045(4) 0.6936(2) 0.031(6) Uiso 1 1 d G . . C2I C 1.2667(4) 0.2224(4) 0.6486(2) 0.055(9) Uiso 1 1 d G . . H2I H 1.2965 0.2753 0.6407 0.066 Uiso 1 1 calc R . . C3I C 1.2647(4) 0.1622(4) 0.6153(2) 0.049(8) Uiso 1 1 d G . . H3I H 1.2931 0.1743 0.5848 0.058 Uiso 1 1 calc R . . C4I C 1.2207(4) 0.0840(4) 0.6269(2) 0.050(9) Uiso 1 1 d G . . H4I H 1.2193 0.0432 0.6043 0.060 Uiso 1 1 calc R . . C5I C 1.1787(4) 0.0660(4) 0.6719(2) 0.058(10) Uiso 1 1 d G . . H5I H 1.1489 0.0132 0.6797 0.069 Uiso 1 1 calc R . . C6I C 1.1807(4) 0.1263(3) 0.7052(2) 0.027(6) Uiso 1 1 d G . . H6I H 1.1523 0.1142 0.7356 0.032 Uiso 1 1 calc R . . C1J C 1.2854(3) 0.2102(4) 0.7895(2) 0.029(6) Uiso 1 1 d G . . C2J C 1.3591(3) 0.1334(4) 0.7843(2) 0.043(8) Uiso 1 1 d G . . H2J H 1.3734 0.1180 0.7533 0.052 Uiso 1 1 calc R . . C3J C 1.4118(4) 0.0795(4) 0.8247(3) 0.056(10) Uiso 1 1 d G . . H3J H 1.4617 0.0276 0.8211 0.068 Uiso 1 1 calc R . . C4J C 1.3908(4) 0.1023(4) 0.8704(2) 0.054(9) Uiso 1 1 d G . . H4J H 1.4264 0.0658 0.8977 0.065 Uiso 1 1 calc R . . C5J C 1.3170(4) 0.1790(4) 0.8757(2) 0.050(9) Uiso 1 1 d G . . H5J H 1.3028 0.1944 0.9066 0.060 Uiso 1 1 calc R . . C6J C 1.2643(3) 0.2330(4) 0.8352(2) 0.034(7) Uiso 1 1 d G . . H6J H 1.2144 0.2849 0.8388 0.041 Uiso 1 1 calc R . . C1K C 1.1202(4) 0.7373(4) 0.7923(2) 0.033(7) Uiso 1 1 d G . . C2K C 1.0575(4) 0.8217(3) 0.7730(2) 0.061(10) Uiso 1 1 d G . . H2K H 1.0405 0.8348 0.7399 0.073 Uiso 1 1 calc R . . C3K C 1.0199(5) 0.8868(3) 0.8028(2) 0.068(11) Uiso 1 1 d G . . H3K H 0.9775 0.9439 0.7898 0.082 Uiso 1 1 calc R . . C4K C 1.0451(5) 0.8674(4) 0.8519(2) 0.043(8) Uiso 1 1 d G . . H4K H 1.0197 0.9114 0.8721 0.052 Uiso 1 1 calc R . . C5K C 1.1078(4) 0.7830(4) 0.8711(2) 0.058(10) Uiso 1 1 d G . . H5K H 1.1249 0.7699 0.9043 0.070 Uiso 1 1 calc R . . C6K C 1.1454(4) 0.7179(4) 0.8413(2) 0.042(8) Uiso 1 1 d G . . H6K H 1.1878 0.6608 0.8544 0.051 Uiso 1 1 calc R . . C1L C 1.1747(4) 0.7161(4) 0.6964(2) 0.029(6) Uiso 1 1 d G . . C2L C 1.1363(4) 0.7037(4) 0.6529(2) 0.046(8) Uiso 1 1 d G . . H2L H 1.0929 0.6620 0.6531 0.055 Uiso 1 1 calc R . . C3L C 1.1620(4) 0.7530(4) 0.6093(2) 0.067(11) Uiso 1 1 d G . . H3L H 1.1360 0.7446 0.5799 0.081 Uiso 1 1 calc R . . C4L C 1.2261(5) 0.8146(4) 0.6091(2) 0.053(9) Uiso 1 1 d G . . H4L H 1.2435 0.8479 0.5796 0.064 Uiso 1 1 calc R . . C5L C 1.2646(5) 0.8270(4) 0.6526(3) 0.041(7) Uiso 1 1 d G . . H5L H 1.3079 0.8687 0.6525 0.049 Uiso 1 1 calc R . . C6L C 1.2388(4) 0.7777(4) 0.6962(2) 0.037(7) Uiso 1 1 d G . . H6L H 1.2648 0.7861 0.7256 0.044 Uiso 1 1 calc R . . C1S C 0.849(5) 0.739(5) 0.9874(16) 0.15(3) Uani 1 1 d . . . H1S H 0.8191 0.6820 0.9936 0.177 Uiso 1 1 calc R . . Cl1 Cl 0.9120(13) 0.7227(12) 1.0403(8) 0.140(8) Uani 1 1 d . . . Cl2 Cl 0.8874(12) 0.7310(13) 0.9345(6) 0.126(6) Uani 1 1 d . . . Cl3 Cl 0.7396(11) 0.8295(11) 0.9864(5) 0.102(5) Uani 1 1 d . . . F1 F 0.589(4) 1.016(5) 1.0242(16) 0.11(3) Uani 0.50 1 d PD . . F2 F 0.532(4) 0.8954(14) 1.016(3) 0.19(5) Uani 0.50 1 d PD . . F3 F 0.555(3) 0.994(5) 0.9541(11) 0.16(4) Uani 0.50 1 d PD . . P7 P 0.5000 1.0000 1.0000 0.24(6) Uani 0.50 2 d SPD . . C1Y C 0.945(4) 0.798(2) 0.4589(10) 0.08(3) Uiso 0.50 1 d PD A 2 H1Y H 0.8762 0.8027 0.4503 0.091 Uiso 0.50 1 calc PR A 2 Cl3Y Cl 0.952(3) 0.910(3) 0.4718(18) 0.163(17) Uani 0.50 1 d PD A 2 O1S O 0.764(3) 0.177(3) 0.5211(15) 0.036(9) Uiso 0.50 1 d P B 2 C1X C 1.054(3) 0.742(4) 0.4746(9) 0.09(3) Uiso 0.50 1 d PD A 1 H1X H 1.1084 0.6861 0.4836 0.105 Uiso 0.50 1 calc PR A 1 Cl3X Cl 1.101(3) 0.843(2) 0.4784(12) 0.120(11) Uani 0.50 1 d PD A 1 Cl1X Cl 0.9632(12) 0.7290(12) 0.5164(6) 0.115(5) Uani 1 1 d D . . Cl2X Cl 1.0121(17) 0.7363(16) 0.4172(6) 0.147(7) Uani 1 1 d D . . C2X C 0.711(4) 0.971(4) 0.483(2) 0.035(13) Uiso 0.50 1 d P . . H2X1 H 0.7030 0.9052 0.4909 0.042 Uiso 0.50 1 calc PR C 1 H2X2 H 0.7057 0.9904 0.4477 0.042 Uiso 0.50 1 calc PR C 1 Cl4X Cl 0.829(3) 0.980(2) 0.5033(11) 0.116(11) Uani 0.50 1 d P A . Cl5X Cl 0.609(4) 1.052(3) 0.5129(17) 0.12(2) Uani 0.30 1 d P D 1 Cl5Y Cl 0.617(5) 1.047(5) 0.453(3) 0.10(2) Uiso 0.20 1 d P D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0327(12) 0.0277(12) 0.0458(14) -0.0017(10) -0.0074(10) 0.0030(9) Ag2 0.0227(11) 0.0345(12) 0.0467(14) -0.0128(10) -0.0011(9) -0.0127(9) Ag3 0.0284(12) 0.0413(13) 0.0394(13) -0.0115(10) 0.0102(9) -0.0094(10) Ag4 0.0278(11) 0.0386(13) 0.0327(12) -0.0070(10) -0.0098(9) -0.0076(9) Ag5 0.0207(11) 0.0338(12) 0.0468(14) -0.0130(10) -0.0029(9) -0.0013(9) Ag6 0.0332(12) 0.0210(10) 0.0420(13) 0.0014(9) -0.0046(10) -0.0022(9) Fe1 0.026(2) 0.0162(18) 0.031(2) -0.0047(16) -0.0056(16) -0.0038(15) Fe2 0.024(2) 0.027(2) 0.023(2) -0.0021(16) -0.0011(15) 0.0051(16) Fe3 0.0221(19) 0.0200(18) 0.0225(19) -0.0063(15) -0.0011(15) -0.0045(15) I1 0.0204(8) 0.0276(9) 0.0316(10) -0.0087(7) -0.0036(7) -0.0074(7) I2 0.0329(10) 0.0234(9) 0.0432(11) -0.0140(8) 0.0013(8) -0.0033(8) I3 0.0196(8) 0.0274(9) 0.0318(10) -0.0071(7) 0.0006(7) -0.0042(7) I4 0.0298(10) 0.0211(9) 0.0382(11) -0.0101(8) -0.0044(8) -0.0044(7) I5 0.0189(8) 0.0213(8) 0.0261(9) -0.0037(7) -0.0016(6) -0.0029(6) P1 0.022(3) 0.022(3) 0.031(4) -0.008(3) -0.004(3) -0.006(3) P2 0.027(4) 0.014(3) 0.033(4) -0.003(3) -0.008(3) -0.003(3) P3 0.015(3) 0.028(4) 0.036(4) -0.010(3) 0.002(3) -0.003(3) P4 0.026(4) 0.017(3) 0.034(4) -0.005(3) 0.005(3) 0.003(3) P5 0.019(3) 0.019(3) 0.029(4) -0.008(3) 0.004(3) -0.002(3) P6 0.018(3) 0.027(4) 0.033(4) -0.011(3) -0.005(3) -0.005(3) C1S 0.21(7) 0.13(5) 0.04(3) -0.01(3) -0.02(3) 0.11(5) Cl1 0.120(13) 0.109(12) 0.180(18) -0.046(12) -0.081(13) 0.025(10) Cl2 0.115(12) 0.139(14) 0.090(10) 0.008(9) 0.037(9) 0.030(10) Cl3 0.099(10) 0.108(11) 0.077(9) -0.012(8) -0.005(7) 0.029(8) F1 0.10(5) 0.16(6) 0.08(4) 0.04(4) -0.03(3) -0.10(5) F2 0.04(3) 0.07(4) 0.46(16) -0.06(7) 0.01(6) -0.02(3) F3 0.07(4) 0.30(12) 0.09(5) 0.05(6) -0.04(4) -0.02(6) P7 0.27(13) 0.24(11) 0.16(8) 0.06(8) 0.00(8) 0.03(10) Cl3Y 0.13(3) 0.17(4) 0.22(5) -0.04(3) 0.02(3) -0.09(3) Cl3X 0.15(3) 0.10(2) 0.11(2) 0.004(19) 0.00(2) -0.06(2) Cl1X 0.108(11) 0.114(12) 0.146(14) -0.062(11) 0.059(10) -0.050(9) Cl2X 0.19(2) 0.168(19) 0.078(11) -0.014(11) -0.005(11) -0.030(16) Cl4X 0.14(3) 0.09(2) 0.09(2) -0.010(16) -0.019(18) 0.036(19) Cl5X 0.16(5) 0.05(2) 0.09(3) -0.01(2) 0.00(3) 0.07(3) _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 P2 2.441(7) . ? Ag1 I1 2.898(3) . ? Ag1 I2 2.912(3) . ? Ag1 I5 2.946(3) . ? Ag1 Ag2 3.036(3) . ? Ag2 P6 2.457(7) . ? Ag2 I2 2.899(3) . ? Ag2 I1 2.910(3) . ? Ag2 I3 2.959(3) . ? Ag2 Ag5 3.185(3) . ? Ag3 P3 2.430(7) . ? Ag3 I2 2.825(3) . ? Ag3 I3 2.956(3) . ? Ag3 I5 2.983(3) . ? Ag3 Ag6 3.233(3) . ? Ag4 P1 2.419(7) . ? Ag4 I4 2.853(3) . ? Ag4 I1 2.895(3) . ? Ag4 I5 2.984(3) . ? Ag5 P5 2.445(7) . ? Ag5 I3 2.881(3) . ? Ag5 I4 2.892(3) . ? Ag5 I1 3.004(3) . ? Ag5 Ag6 3.286(3) . ? Ag6 P4 2.439(7) . ? Ag6 I5 2.876(3) . ? Ag6 I3 2.906(3) . ? Ag6 I4 2.946(3) . ? Fe1 C10 1.98(3) . ? Fe1 C7 2.01(3) . ? Fe1 C1 2.01(3) . ? Fe1 C4 2.02(3) . ? Fe1 C2 2.03(3) . ? Fe1 C6 2.04(3) . ? Fe1 C5 2.04(3) . ? Fe1 C8 2.05(3) . ? Fe1 C3 2.05(4) . ? Fe1 C9 2.06(3) . ? Fe2 C11 1.99(2) . ? Fe2 C19 2.01(4) . ? Fe2 C13 2.01(3) . ? Fe2 C15 2.03(3) . ? Fe2 C17 2.03(3) . ? Fe2 C20 2.04(3) . ? Fe2 C16 2.05(3) . ? Fe2 C12 2.05(3) . ? Fe2 C14 2.06(3) . ? Fe2 C18 2.07(4) . ? Fe3 C22 2.00(3) . ? Fe3 C30 2.02(3) . ? Fe3 C27 2.02(3) . ? Fe3 C25 2.03(2) . ? Fe3 C26 2.05(3) . ? Fe3 C29 2.06(3) . ? Fe3 C28 2.07(3) . ? Fe3 C24 2.07(3) . ? Fe3 C23 2.08(4) . ? Fe3 C21 2.08(3) . ? P1 C1 1.80(3) . ? P1 C1A 1.859(9) . ? P1 C1B 1.871(9) . ? P2 C1D 1.793(9) . ? P2 C6 1.81(3) . ? P2 C1C 1.850(9) . ? P3 C11 1.79(2) . ? P3 C1E 1.827(9) . ? P3 C1F 1.843(9) . ? P4 C16 1.81(3) . ? P4 C1G 1.809(9) . ? P4 C1H 1.859(9) . ? P5 C21 1.75(3) . ? P5 C1I 1.817(8) . ? P5 C1J 1.822(9) . ? P6 C26 1.81(3) . ? P6 C1L 1.809(9) . ? P6 C1K 1.818(9) . ? C1 C5 1.36(4) . ? C1 C2 1.44(4) . ? C2 C3 1.46(4) . ? C3 C4 1.39(4) . ? C4 C5 1.52(4) . ? C6 C7 1.42(4) . ? C6 C10 1.42(4) . ? C7 C8 1.39(4) . ? C8 C9 1.40(4) . ? C9 C10 1.38(4) . ? C11 C15 1.46(3) . ? C11 C12 1.48(4) . ? C12 C13 1.36(4) . ? C13 C14 1.39(4) . ? C14 C15 1.43(4) . ? C16 C17 1.41(4) . ? C16 C20 1.45(4) . ? C17 C18 1.34(5) . ? C18 C19 1.37(5) . ? C19 C20 1.44(5) . ? C21 C25 1.46(4) . ? C21 C22 1.52(4) . ? C22 C23 1.38(4) . ? C23 C24 1.44(4) . ? C24 C25 1.33(4) . ? C26 C30 1.36(4) . ? C26 C27 1.46(4) . ? C27 C28 1.43(4) . ? C28 C29 1.37(4) . ? C29 C30 1.42(4) . ? C1A C2A 1.3900 . ? C1A C6A 1.3900 . ? C2A C3A 1.3900 . ? C3A C4A 1.3900 . ? C4A C5A 1.3900 . ? C5A C6A 1.3900 . ? C1B C2B 1.3901 . ? C1B C6B 1.3901 . ? C2B C3B 1.3899 . ? C3B C4B 1.3899 . ? C4B C5B 1.3900 . ? C5B C6B 1.3899 . ? C1C C2C 1.3899 . ? C1C C6C 1.3900 . ? C2C C3C 1.3901 . ? C3C C4C 1.3899 . ? C4C C5C 1.3901 . ? C5C C6C 1.3901 . ? C1D C6D 1.3900 . ? C1D C2D 1.3901 . ? C2D C3D 1.3899 . ? C3D C4D 1.3900 . ? C4D C5D 1.3900 . ? C5D C6D 1.3900 . ? C1E C6E 1.3900 . ? C1E C2E 1.3900 . ? C2E C3E 1.3900 . ? C3E C4E 1.3900 . ? C4E C5E 1.3900 . ? C5E C6E 1.3900 . ? C1F C2F 1.3898 . ? C1F C6F 1.3900 . ? C2F C3F 1.3901 . ? C3F C4F 1.3899 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? C1G C2G 1.3900 . ? C1G C6G 1.3901 . ? C2G C3G 1.3900 . ? C3G C4G 1.3900 . ? C4G C5G 1.3900 . ? C5G C6G 1.3900 . ? C1H C2H 1.3899 . ? C1H C6H 1.3901 . ? C2H C3H 1.3899 . ? C3H C4H 1.3900 . ? C4H C5H 1.3900 . ? C5H C6H 1.3900 . ? C1I C2I 1.3899 . ? C1I C6I 1.3900 . ? C2I C3I 1.3900 . ? C3I C4I 1.3900 . ? C4I C5I 1.3898 . ? C5I C6I 1.3900 . ? C1J C2J 1.3900 . ? C1J C6J 1.3901 . ? C2J C3J 1.3899 . ? C3J C4J 1.3901 . ? C4J C5J 1.3900 . ? C5J C6J 1.3900 . ? C1K C2K 1.3900 . ? C1K C6K 1.3901 . ? C2K C3K 1.3900 . ? C3K C4K 1.3900 . ? C4K C5K 1.3900 . ? C5K C6K 1.3899 . ? C1L C6L 1.3900 . ? C1L C2L 1.3901 . ? C2L C3L 1.3897 . ? C3L C4L 1.3899 . ? C4L C5L 1.3900 . ? C5L C6L 1.3900 . ? C1S Cl2 1.59(5) . ? C1S Cl1 1.69(5) . ? C1S Cl3 1.81(5) . ? F1 P7 1.497(19) . ? F2 P7 1.490(19) . ? F3 P7 1.50(2) . ? P7 F2 1.490(19) 2_677 ? P7 F1 1.497(19) 2_677 ? P7 F3 1.50(2) 2_677 ? C1Y Cl1X 1.74(2) . ? C1Y Cl2X 1.75(2) . ? C1Y Cl3Y 1.75(2) . ? Cl3Y Cl4X 2.09(5) . ? C1X Cl2X 1.74(2) . ? C1X Cl1X 1.74(2) . ? C1X Cl3X 1.75(2) . ? C2X Cl5Y 1.66(9) . ? C2X Cl4X 1.78(7) . ? C2X Cl5X 1.94(7) . ? 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 P2 Ag1 I1 115.3(2) . . ? P2 Ag1 I2 99.86(18) . . ? I1 Ag1 I2 116.80(9) . . ? P2 Ag1 I5 124.10(19) . . ? I1 Ag1 I5 101.17(8) . . ? I2 Ag1 I5 99.39(9) . . ? P2 Ag1 Ag2 128.91(19) . . ? I1 Ag1 Ag2 58.69(7) . . ? I2 Ag1 Ag2 58.29(7) . . ? I5 Ag1 Ag2 105.76(9) . . ? P6 Ag2 I2 108.63(18) . . ? P6 Ag2 I1 111.20(19) . . ? I2 Ag2 I1 116.84(9) . . ? P6 Ag2 I3 120.50(19) . . ? I2 Ag2 I3 89.90(8) . . ? I1 Ag2 I3 108.63(8) . . ? P6 Ag2 Ag1 134.7(2) . . ? I2 Ag2 Ag1 58.73(7) . . ? I1 Ag2 Ag1 58.29(7) . . ? I3 Ag2 Ag1 103.62(8) . . ? P6 Ag2 Ag5 116.25(18) . . ? I2 Ag2 Ag5 132.93(9) . . ? I1 Ag2 Ag5 58.84(7) . . ? I3 Ag2 Ag5 55.77(7) . . ? Ag1 Ag2 Ag5 95.91(8) . . ? P3 Ag3 I2 122.51(19) . . ? P3 Ag3 I3 128.06(19) . . ? I2 Ag3 I3 91.40(8) . . ? P3 Ag3 I5 109.15(18) . . ? I2 Ag3 I5 100.52(9) . . ? I3 Ag3 I5 100.31(8) . . ? P3 Ag3 Ag6 110.66(19) . . ? I2 Ag3 Ag6 126.67(9) . . ? I3 Ag3 Ag6 55.78(7) . . ? I5 Ag3 Ag6 54.94(6) . . ? P1 Ag4 I4 128.35(19) . . ? P1 Ag4 I1 122.55(19) . . ? I4 Ag4 I1 93.61(8) . . ? P1 Ag4 I5 111.36(19) . . ? I4 Ag4 I5 94.45(8) . . ? I1 Ag4 I5 100.32(8) . . ? P5 Ag5 I3 115.71(18) . . ? P5 Ag5 I4 112.99(18) . . ? I3 Ag5 I4 112.01(9) . . ? P5 Ag5 I1 114.66(19) . . ? I3 Ag5 I1 108.20(8) . . ? I4 Ag5 I1 90.58(8) . . ? P5 Ag5 Ag2 114.49(18) . . ? I3 Ag5 Ag2 58.14(7) . . ? I4 Ag5 Ag2 130.08(9) . . ? I1 Ag5 Ag2 56.01(7) . . ? P5 Ag5 Ag6 142.37(19) . . ? I3 Ag5 Ag6 55.76(7) . . ? I4 Ag5 Ag6 56.53(7) . . ? I1 Ag5 Ag6 102.05(8) . . ? Ag2 Ag5 Ag6 92.24(8) . . ? P4 Ag6 I5 133.28(19) . . ? P4 Ag6 I3 108.2(2) . . ? I5 Ag6 I3 104.13(8) . . ? P4 Ag6 I4 104.76(19) . . ? I5 Ag6 I4 94.80(8) . . ? I3 Ag6 I4 109.75(9) . . ? P4 Ag6 Ag3 116.05(19) . . ? I5 Ag6 Ag3 58.11(7) . . ? I3 Ag6 Ag3 57.27(7) . . ? I4 Ag6 Ag3 139.17(9) . . ? P4 Ag6 Ag5 124.16(18) . . ? I5 Ag6 Ag5 101.91(8) . . ? I3 Ag6 Ag5 55.04(7) . . ? I4 Ag6 Ag5 54.97(7) . . ? Ag3 Ag6 Ag5 98.07(8) . . ? C10 Fe1 C7 68.4(12) . . ? C10 Fe1 C1 111.2(11) . . ? C7 Fe1 C1 171.9(11) . . ? C10 Fe1 C4 152.3(12) . . ? C7 Fe1 C4 106.2(12) . . ? C1 Fe1 C4 70.2(12) . . ? C10 Fe1 C2 130.3(12) . . ? C7 Fe1 C2 144.6(12) . . ? C1 Fe1 C2 41.9(11) . . ? C4 Fe1 C2 70.2(12) . . ? C10 Fe1 C6 41.3(11) . . ? C7 Fe1 C6 41.0(11) . . ? C1 Fe1 C6 133.4(11) . . ? C4 Fe1 C6 116.7(12) . . ? C2 Fe1 C6 171.3(12) . . ? C10 Fe1 C5 119.0(12) . . ? C7 Fe1 C5 133.3(12) . . ? C1 Fe1 C5 39.3(11) . . ? C4 Fe1 C5 44.1(12) . . ? C2 Fe1 C5 69.5(12) . . ? C6 Fe1 C5 111.2(12) . . ? C10 Fe1 C8 67.3(12) . . ? C7 Fe1 C8 40.2(11) . . ? C1 Fe1 C8 147.6(11) . . ? C4 Fe1 C8 127.0(12) . . ? C2 Fe1 C8 112.5(12) . . ? C6 Fe1 C8 68.2(11) . . ? C5 Fe1 C8 170.5(12) . . ? C10 Fe1 C3 167.7(13) . . ? C7 Fe1 C3 112.9(13) . . ? C1 Fe1 C3 69.4(12) . . ? C4 Fe1 C3 39.9(12) . . ? C2 Fe1 C3 41.8(13) . . ? C6 Fe1 C3 146.9(13) . . ? C5 Fe1 C3 69.7(13) . . ? C8 Fe1 C3 105.3(13) . . ? C10 Fe1 C9 39.7(11) . . ? C7 Fe1 C9 67.6(12) . . ? C1 Fe1 C9 117.6(11) . . ? C4 Fe1 C9 165.2(12) . . ? C2 Fe1 C9 106.5(12) . . ? C6 Fe1 C9 68.2(12) . . ? C5 Fe1 C9 149.5(12) . . ? C8 Fe1 C9 39.8(12) . . ? C3 Fe1 C9 128.5(13) . . ? C11 Fe2 C19 120.2(13) . . ? C11 Fe2 C13 70.5(11) . . ? C19 Fe2 C13 122.8(14) . . ? C11 Fe2 C15 42.7(10) . . ? C19 Fe2 C15 157.7(13) . . ? C13 Fe2 C15 69.9(11) . . ? C11 Fe2 C17 169.9(11) . . ? C19 Fe2 C17 65.5(14) . . ? C13 Fe2 C17 114.4(13) . . ? C15 Fe2 C17 129.2(12) . . ? C11 Fe2 C20 110.1(12) . . ? C19 Fe2 C20 41.7(14) . . ? C13 Fe2 C20 163.5(13) . . ? C15 Fe2 C20 122.4(13) . . ? C17 Fe2 C20 67.9(14) . . ? C11 Fe2 C16 131.5(10) . . ? C19 Fe2 C16 68.7(13) . . ? C13 Fe2 C16 149.6(12) . . ? C15 Fe2 C16 110.4(11) . . ? C17 Fe2 C16 40.4(12) . . ? C20 Fe2 C16 41.6(12) . . ? C11 Fe2 C12 42.8(10) . . ? C19 Fe2 C12 107.5(14) . . ? C13 Fe2 C12 39.1(11) . . ? C15 Fe2 C12 69.9(11) . . ? C17 Fe2 C12 146.2(12) . . ? C20 Fe2 C12 130.4(13) . . ? C16 Fe2 C12 171.3(11) . . ? C11 Fe2 C14 69.0(11) . . ? C19 Fe2 C14 159.6(14) . . ? C13 Fe2 C14 39.7(11) . . ? C15 Fe2 C14 40.8(11) . . ? C17 Fe2 C14 108.6(13) . . ? C20 Fe2 C14 156.7(13) . . ? C16 Fe2 C14 120.6(11) . . ? C12 Fe2 C14 65.7(12) . . ? C11 Fe2 C18 151.3(12) . . ? C19 Fe2 C18 39.2(14) . . ? C13 Fe2 C18 102.7(14) . . ? C15 Fe2 C18 162.7(13) . . ? C17 Fe2 C18 38.3(13) . . ? C20 Fe2 C18 68.4(14) . . ? C16 Fe2 C18 67.6(13) . . ? C12 Fe2 C18 114.9(13) . . ? C14 Fe2 C18 124.1(13) . . ? C22 Fe3 C30 133.9(11) . . ? C22 Fe3 C27 145.5(12) . . ? C30 Fe3 C27 67.6(12) . . ? C22 Fe3 C25 68.7(11) . . ? C30 Fe3 C25 122.8(10) . . ? C27 Fe3 C25 127.8(11) . . ? C22 Fe3 C26 171.4(12) . . ? C30 Fe3 C26 39.0(11) . . ? C27 Fe3 C26 42.2(11) . . ? C25 Fe3 C26 110.0(10) . . ? C22 Fe3 C29 109.4(11) . . ? C30 Fe3 C29 40.8(10) . . ? C27 Fe3 C29 67.7(12) . . ? C25 Fe3 C29 156.3(11) . . ? C26 Fe3 C29 68.1(11) . . ? C22 Fe3 C28 114.6(12) . . ? C30 Fe3 C28 66.9(11) . . ? C27 Fe3 C28 41.0(12) . . ? C25 Fe3 C28 164.5(11) . . ? C26 Fe3 C28 69.0(11) . . ? C29 Fe3 C28 38.8(11) . . ? C22 Fe3 C24 66.5(11) . . ? C30 Fe3 C24 152.0(10) . . ? C27 Fe3 C24 106.7(12) . . ? C25 Fe3 C24 38.0(10) . . ? C26 Fe3 C24 118.1(11) . . ? C29 Fe3 C24 164.7(10) . . ? C28 Fe3 C24 127.9(11) . . ? C22 Fe3 C23 39.4(12) . . ? C30 Fe3 C23 167.4(12) . . ? C27 Fe3 C23 112.9(13) . . ? C25 Fe3 C23 67.7(12) . . ? C26 Fe3 C23 148.8(12) . . ? C29 Fe3 C23 126.8(12) . . ? C28 Fe3 C23 104.7(13) . . ? C24 Fe3 C23 40.6(12) . . ? C22 Fe3 C21 43.6(11) . . ? C30 Fe3 C21 111.8(11) . . ? C27 Fe3 C21 168.0(12) . . ? C25 Fe3 C21 41.6(10) . . ? C26 Fe3 C21 129.8(11) . . ? C29 Fe3 C21 120.2(11) . . ? C28 Fe3 C21 150.7(11) . . ? C24 Fe3 C21 67.9(11) . . ? C23 Fe3 C21 70.6(12) . . ? Ag4 I1 Ag1 72.57(8) . . ? Ag4 I1 Ag2 115.42(9) . . ? Ag1 I1 Ag2 63.02(7) . . ? Ag4 I1 Ag5 83.41(8) . . ? Ag1 I1 Ag5 103.05(8) . . ? Ag2 I1 Ag5 65.14(7) . . ? Ag3 I2 Ag2 85.65(8) . . ? Ag3 I2 Ag1 80.23(8) . . ? Ag2 I2 Ag1 62.98(7) . . ? Ag5 I3 Ag6 69.20(8) . . ? Ag5 I3 Ag3 115.00(8) . . ? Ag6 I3 Ag3 66.94(7) . . ? Ag5 I3 Ag2 66.09(8) . . ? Ag6 I3 Ag2 105.38(8) . . ? Ag3 I3 Ag2 82.28(8) . . ? Ag4 I4 Ag5 86.19(8) . . ? Ag4 I4 Ag6 84.48(8) . . ? Ag5 I4 Ag6 68.49(7) . . ? Ag6 I5 Ag1 107.08(8) . . ? Ag6 I5 Ag3 66.95(7) . . ? Ag1 I5 Ag3 77.15(8) . . ? Ag6 I5 Ag4 83.39(8) . . ? Ag1 I5 Ag4 70.63(8) . . ? Ag3 I5 Ag4 126.79(8) . . ? C1 P1 C1A 105.9(9) . . ? C1 P1 C1B 104.5(9) . . ? C1A P1 C1B 103.9(4) . . ? C1 P1 Ag4 115.0(9) . . ? C1A P1 Ag4 111.2(4) . . ? C1B P1 Ag4 115.3(4) . . ? C1D P2 C6 107.2(10) . . ? C1D P2 C1C 104.0(4) . . ? C6 P2 C1C 103.7(10) . . ? C1D P2 Ag1 113.4(4) . . ? C6 P2 Ag1 116.5(9) . . ? C1C P2 Ag1 110.9(3) . . ? C11 P3 C1E 105.4(8) . . ? C11 P3 C1F 105.7(8) . . ? C1E P3 C1F 102.5(4) . . ? C11 P3 Ag3 118.0(8) . . ? C1E P3 Ag3 110.9(4) . . ? C1F P3 Ag3 113.0(3) . . ? C16 P4 C1G 103.4(10) . . ? C16 P4 C1H 101.0(9) . . ? C1G P4 C1H 105.0(4) . . ? C16 P4 Ag6 122.0(9) . . ? C1G P4 Ag6 113.0(4) . . ? C1H P4 Ag6 110.6(4) . . ? C21 P5 C1I 103.8(10) . . ? C21 P5 C1J 103.6(10) . . ? C1I P5 C1J 103.0(4) . . ? C21 P5 Ag5 116.7(10) . . ? C1I P5 Ag5 108.3(3) . . ? C1J P5 Ag5 119.5(4) . . ? C26 P6 C1L 108.1(10) . . ? C26 P6 C1K 103.2(9) . . ? C1L P6 C1K 102.7(4) . . ? C26 P6 Ag2 113.7(9) . . ? C1L P6 Ag2 121.2(4) . . ? C1K P6 Ag2 105.8(4) . . ? C5 C1 C2 112(3) . . ? C5 C1 P1 124(2) . . ? C2 C1 P1 124(2) . . ? C5 C1 Fe1 71.7(17) . . ? C2 C1 Fe1 69.8(16) . . ? P1 C1 Fe1 130.8(14) . . ? C1 C2 C3 106(3) . . ? C1 C2 Fe1 68.3(16) . . ? C3 C2 Fe1 69.8(18) . . ? C4 C3 C2 110(3) . . ? C4 C3 Fe1 68.8(19) . . ? C2 C3 Fe1 68.3(18) . . ? C3 C4 C5 107(3) . . ? C3 C4 Fe1 71.3(19) . . ? C5 C4 Fe1 68.9(16) . . ? C1 C5 C4 106(3) . . ? C1 C5 Fe1 68.9(17) . . ? C4 C5 Fe1 67.0(16) . . ? C7 C6 C10 105(2) . . ? C7 C6 P2 131(2) . . ? C10 C6 P2 124(2) . . ? C7 C6 Fe1 68.2(16) . . ? C10 C6 Fe1 67.2(16) . . ? P2 C6 Fe1 126.3(15) . . ? C8 C7 C6 109(3) . . ? C8 C7 Fe1 71.5(17) . . ? C6 C7 Fe1 70.8(16) . . ? C7 C8 C9 108(3) . . ? C7 C8 Fe1 68.3(17) . . ? C9 C8 Fe1 70.8(18) . . ? C10 C9 C8 107(3) . . ? C10 C9 Fe1 67.0(17) . . ? C8 C9 Fe1 69.4(18) . . ? C9 C10 C6 111(3) . . ? C9 C10 Fe1 73.2(18) . . ? C6 C10 Fe1 71.5(17) . . ? C15 C11 C12 105(2) . . ? C15 C11 P3 123.9(18) . . ? C12 C11 P3 130.2(19) . . ? C15 C11 Fe2 70.0(14) . . ? C12 C11 Fe2 70.9(14) . . ? P3 C11 Fe2 129.4(12) . . ? C13 C12 C11 109(3) . . ? C13 C12 Fe2 68.9(18) . . ? C11 C12 Fe2 66.3(14) . . ? C12 C13 C14 109(3) . . ? C12 C13 Fe2 72.0(18) . . ? C14 C13 Fe2 72.0(18) . . ? C13 C14 C15 111(3) . . ? C13 C14 Fe2 68.3(17) . . ? C15 C14 Fe2 68.2(16) . . ? C14 C15 C11 105(2) . . ? C14 C15 Fe2 71.0(16) . . ? C11 C15 Fe2 67.4(13) . . ? C17 C16 C20 105(3) . . ? C17 C16 P4 133(2) . . ? C20 C16 P4 122(2) . . ? C17 C16 Fe2 69.2(17) . . ? C20 C16 Fe2 69.0(17) . . ? P4 C16 Fe2 128.3(15) . . ? C18 C17 C16 112(3) . . ? C18 C17 Fe2 72(2) . . ? C16 C17 Fe2 70.4(18) . . ? C17 C18 C19 107(3) . . ? C17 C18 Fe2 69(2) . . ? C19 C18 Fe2 68(2) . . ? C18 C19 C20 110(3) . . ? C18 C19 Fe2 73(2) . . ? C20 C19 Fe2 70(2) . . ? C19 C20 C16 104(3) . . ? C19 C20 Fe2 68(2) . . ? C16 C20 Fe2 69.4(17) . . ? C25 C21 C22 99(2) . . ? C25 C21 P5 131(2) . . ? C22 C21 P5 129(2) . . ? C25 C21 Fe3 67.1(14) . . ? C22 C21 Fe3 65.2(15) . . ? P5 C21 Fe3 128.5(15) . . ? C23 C22 C21 112(3) . . ? C23 C22 Fe3 73.5(19) . . ? C21 C22 Fe3 71.2(16) . . ? C22 C23 C24 105(3) . . ? C22 C23 Fe3 67.1(19) . . ? C24 C23 Fe3 69.4(18) . . ? C25 C24 C23 111(3) . . ? C25 C24 Fe3 69.2(16) . . ? C23 C24 Fe3 70.0(18) . . ? C24 C25 C21 112(2) . . ? C24 C25 Fe3 72.9(16) . . ? C21 C25 Fe3 71.3(15) . . ? C30 C26 C27 105(2) . . ? C30 C26 P6 127(2) . . ? C27 C26 P6 128(2) . . ? C30 C26 Fe3 69.3(16) . . ? C27 C26 Fe3 68.0(16) . . ? P6 C26 Fe3 124.1(14) . . ? C28 C27 C26 107(3) . . ? C28 C27 Fe3 71.3(18) . . ? C26 C27 Fe3 69.9(17) . . ? C29 C28 C27 108(3) . . ? C29 C28 Fe3 70.4(16) . . ? C27 C28 Fe3 67.7(17) . . ? C28 C29 C30 107(2) . . ? C28 C29 Fe3 70.8(17) . . ? C30 C29 Fe3 67.8(15) . . ? C26 C30 C29 112(2) . . ? C26 C30 Fe3 71.6(16) . . ? C29 C30 Fe3 71.4(15) . . ? C2A C1A C6A 120.0 . . ? C2A C1A P1 117.6(3) . . ? C6A C1A P1 122.3(3) . . ? C3A C2A C1A 120.0 . . ? C2A C3A C4A 120.0 . . ? C3A C4A C5A 120.0 . . ? C6A C5A C4A 120.0 . . ? C5A C6A C1A 120.0 . . ? C2B C1B C6B 120.0 . . ? C2B C1B P1 121.0(2) . . ? C6B C1B P1 118.3(2) . . ? C3B C2B C1B 120.0 . . ? C2B C3B C4B 120.0 . . ? C3B C4B C5B 120.0 . . ? C6B C5B C4B 120.0 . . ? C5B C6B C1B 120.0 . . ? C2C C1C C6C 120.0 . . ? C2C C1C P2 119.9(3) . . ? C6C C1C P2 120.1(3) . . ? C1C C2C C3C 120.0 . . ? C4C C3C C2C 120.0 . . ? C3C C4C C5C 120.0 . . ? C4C C5C C6C 120.0 . . ? C1C C6C C5C 120.0 . . ? C6D C1D C2D 120.0 . . ? C6D C1D P2 121.7(3) . . ? C2D C1D P2 118.3(3) . . ? C3D C2D C1D 120.0 . . ? C2D C3D C4D 120.0 . . ? C5D C4D C3D 120.0 . . ? C4D C5D C6D 120.0 . . ? C5D C6D C1D 120.0 . . ? C6E C1E C2E 120.0 . . ? C6E C1E P3 120.8(3) . . ? C2E C1E P3 119.1(3) . . ? C1E C2E C3E 120.0 . . ? C2E C3E C4E 120.0 . . ? C5E C4E C3E 120.0 . . ? C4E C5E C6E 120.0 . . ? C1E C6E C5E 120.0 . . ? C2F C1F C6F 120.0 . . ? C2F C1F P3 119.8(3) . . ? C6F C1F P3 120.1(3) . . ? C1F C2F C3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C3F C4F C5F 120.0 . . ? C4F C5F C6F 120.0 . . ? C5F C6F C1F 120.0 . . ? C2G C1G C6G 120.0 . . ? C2G C1G P4 117.3(3) . . ? C6G C1G P4 122.6(3) . . ? C1G C2G C3G 120.0 . . ? C4G C3G C2G 120.0 . . ? C3G C4G C5G 120.0 . . ? C4G C5G C6G 120.0 . . ? C5G C6G C1G 120.0 . . ? C2H C1H C6H 120.0 . . ? C2H C1H P4 118.5(3) . . ? C6H C1H P4 121.3(3) . . ? C3H C2H C1H 120.0 . . ? C2H C3H C4H 120.0 . . ? C5H C4H C3H 120.0 . . ? C4H C5H C6H 120.0 . . ? C5H C6H C1H 120.0 . . ? C2I C1I C6I 120.0 . . ? C2I C1I P5 122.7(3) . . ? C6I C1I P5 117.1(3) . . ? C1I C2I C3I 120.0 . . ? C2I C3I C4I 120.0 . . ? C5I C4I C3I 120.0 . . ? C4I C5I C6I 120.0 . . ? C5I C6I C1I 120.0 . . ? C2J C1J C6J 120.0 . . ? C2J C1J P5 121.4(3) . . ? C6J C1J P5 118.6(3) . . ? C3J C2J C1J 120.0 . . ? C2J C3J C4J 120.0 . . ? C5J C4J C3J 120.0 . . ? C6J C5J C4J 120.0 . . ? C5J C6J C1J 120.0 . . ? C2K C1K C6K 120.0 . . ? C2K C1K P6 115.7(3) . . ? C6K C1K P6 123.2(3) . . ? C3K C2K C1K 120.0 . . ? C4K C3K C2K 120.0 . . ? C5K C4K C3K 120.0 . . ? C6K C5K C4K 120.0 . . ? C5K C6K C1K 120.0 . . ? C6L C1L C2L 120.0 . . ? C6L C1L P6 120.0(3) . . ? C2L C1L P6 120.0(3) . . ? C3L C2L C1L 120.0 . . ? C2L C3L C4L 120.0 . . ? C3L C4L C5L 120.0 . . ? C4L C5L C6L 120.0 . . ? C5L C6L C1L 120.0 . . ? Cl2 C1S Cl1 130(5) . . ? Cl2 C1S Cl3 112(3) . . ? Cl1 C1S Cl3 111(3) . . ? F2 P7 F2 179.99(2) . 2_677 ? F2 P7 F1 90(2) . . ? F2 P7 F1 90(2) 2_677 . ? F2 P7 F1 90(2) . 2_677 ? F2 P7 F1 90(2) 2_677 2_677 ? F1 P7 F1 179.997(7) . 2_677 ? F2 P7 F3 90(2) . 2_677 ? F2 P7 F3 90(2) 2_677 2_677 ? F1 P7 F3 90(2) . 2_677 ? F1 P7 F3 90(2) 2_677 2_677 ? F2 P7 F3 90(2) . . ? F2 P7 F3 90(2) 2_677 . ? F1 P7 F3 90(2) . . ? F1 P7 F3 90(2) 2_677 . ? F3 P7 F3 180.0(12) 2_677 . ? Cl1X C1Y Cl2X 109.2(18) . . ? Cl1X C1Y Cl3Y 101(3) . . ? Cl2X C1Y Cl3Y 128(4) . . ? C1Y Cl3Y Cl4X 115(3) . . ? Cl2X C1X Cl1X 109.7(18) . . ? Cl2X C1X Cl3X 115(3) . . ? Cl1X C1X Cl3X 111(2) . . ? C1X Cl1X C1Y 55(3) . . ? C1X Cl2X C1Y 55(3) . . ? Cl5Y C2X Cl4X 135(5) . . ? Cl5Y C2X Cl5X 55(3) . . ? Cl4X C2X Cl5X 111(4) . . ? C2X Cl4X Cl3Y 119(3) . . ? _diffrn_measured_fraction_theta_max 0.991 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.991 _refine_diff_density_max 3.247 _refine_diff_density_min -2.436 _refine_diff_density_rms 0.365 # Attachment 'Complex_4.cif' data_6071 _database_code_depnum_ccdc_archive 'CCDC 647360' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C40.50 H37 Ag Cl F3 O3 P3 S' _chemical_formula_weight 896.99 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' F F 0.0171 0.0103 '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 C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 12.920(3) _cell_length_b 24.327(6) _cell_length_c 25.854(7) _cell_angle_alpha 90.00 _cell_angle_beta 96.581(6) _cell_angle_gamma 90.00 _cell_volume 8072(4) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 830 _cell_measurement_theta_min 2.27 _cell_measurement_theta_max 24.46 _exptl_crystal_description Block _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.10 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.476 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3648 _exptl_absorpt_coefficient_mu 0.787 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.9254 _exptl_absorpt_correction_T_max 0.9692 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16469 _diffrn_reflns_av_R_equivalents 0.1677 _diffrn_reflns_av_sigmaI/netI 0.1724 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 22.50 _reflns_number_total 5273 _reflns_number_gt 3729 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+577.2143P] 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 5273 _refine_ls_number_parameters 267 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2038 _refine_ls_R_factor_gt 0.1548 _refine_ls_wR_factor_ref 0.2993 _refine_ls_wR_factor_gt 0.2765 _refine_ls_goodness_of_fit_ref 1.169 _refine_ls_restrained_S_all 1.169 _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 0.45117(11) 0.56828(6) 0.60437(6) 0.0199(4) Uani 1 1 d . . . P1 P 0.6380(4) 0.5500(2) 0.5979(2) 0.0195(12) Uani 1 1 d . . . P2 P 0.3902(4) 0.6185(2) 0.67833(19) 0.0175(12) Uani 1 1 d . . . P3 P 0.3548(4) 0.5860(2) 0.5167(2) 0.0236(13) Uani 1 1 d . . . C1 C 0.6629(14) 0.5170(8) 0.5374(7) 0.023(5) Uiso 1 1 d . . . H1A H 0.6276 0.5371 0.5075 0.027 Uiso 1 1 calc R . . H1B H 0.7379 0.5167 0.5344 0.027 Uiso 1 1 calc R . . C2 C 0.4415(14) 0.6001(8) 0.7453(7) 0.026(5) Uiso 1 1 d . . . H2A H 0.4144 0.6262 0.7694 0.032 Uiso 1 1 calc R . . H2B H 0.4159 0.5635 0.7532 0.032 Uiso 1 1 calc R . . C3 C 0.3791(16) 0.5426(8) 0.4618(8) 0.029(5) Uiso 1 1 d . . . H3A H 0.3480 0.5604 0.4297 0.035 Uiso 1 1 calc R . . H3B H 0.4545 0.5410 0.4603 0.035 Uiso 1 1 calc R . . C1A C 0.7164(14) 0.5093(8) 0.6451(7) 0.019(4) Uiso 1 1 d . . . C2A C 0.6710(16) 0.4767(8) 0.6808(7) 0.029(5) Uiso 1 1 d . . . H2A1 H 0.5987 0.4788 0.6819 0.035 Uiso 1 1 calc R . . C3A C 0.7286(17) 0.4418(10) 0.7141(9) 0.043(6) Uiso 1 1 d . . . H3A1 H 0.6970 0.4208 0.7385 0.051 Uiso 1 1 calc R . . C4A C 0.8344(18) 0.4381(11) 0.7110(9) 0.054(7) Uiso 1 1 d . . . H4A H 0.8735 0.4141 0.7341 0.065 Uiso 1 1 calc R . . C5A C 0.884(2) 0.4659(10) 0.6780(9) 0.053(7) Uiso 1 1 d . . . H5A H 0.9555 0.4610 0.6765 0.064 Uiso 1 1 calc R . . C6A C 0.8252(16) 0.5034(9) 0.6446(8) 0.033(5) Uiso 1 1 d . . . H6A H 0.8593 0.5249 0.6216 0.039 Uiso 1 1 calc R . . C1B C 0.7089(12) 0.6148(6) 0.5981(7) 0.035(5) Uiso 1 1 d G . . C2B C 0.7488(12) 0.6382(7) 0.6452(5) 0.046(6) Uiso 1 1 d G . . H2B1 H 0.7461 0.6187 0.6764 0.056 Uiso 1 1 calc R . . C3B C 0.7925(13) 0.6905(7) 0.6463(7) 0.068(8) Uiso 1 1 d G . . H3B1 H 0.8195 0.7063 0.6782 0.082 Uiso 1 1 calc R . . C4B C 0.7965(16) 0.7193(6) 0.6001(9) 0.115(13) Uiso 1 1 d G . . H4B H 0.8261 0.7546 0.6008 0.138 Uiso 1 1 calc R . . C5B C 0.7566(19) 0.6959(9) 0.5529(7) 0.147(17) Uiso 1 1 d G . . H5B H 0.7592 0.7154 0.5217 0.177 Uiso 1 1 calc R . . C6B C 0.7128(16) 0.6437(9) 0.5519(5) 0.120(14) Uiso 1 1 d G . . H6B H 0.6858 0.6279 0.5200 0.145 Uiso 1 1 calc R . . C1C C 0.2517(14) 0.6157(8) 0.6816(7) 0.021(5) Uiso 1 1 d . . . C2C C 0.1836(17) 0.6556(10) 0.6574(9) 0.044(6) Uiso 1 1 d . . . H2C H 0.2099 0.6853 0.6398 0.053 Uiso 1 1 calc R . . C3C C 0.0742(19) 0.6506(11) 0.6599(9) 0.051(7) Uiso 1 1 d . . . H3C H 0.0286 0.6784 0.6460 0.062 Uiso 1 1 calc R . . C4C C 0.0365(17) 0.6059(9) 0.6823(8) 0.038(6) Uiso 1 1 d . . . H4C H -0.0360 0.6018 0.6815 0.045 Uiso 1 1 calc R . . C5C C 0.1014(17) 0.5655(11) 0.7065(9) 0.047(6) Uiso 1 1 d . . . H5C H 0.0744 0.5360 0.7242 0.056 Uiso 1 1 calc R . . C6C C 0.2064(16) 0.5705(10) 0.7035(8) 0.038(5) Uiso 1 1 d . . . H6C H 0.2503 0.5419 0.7169 0.045 Uiso 1 1 calc R . . C1D C 0.4197(15) 0.6912(8) 0.6758(8) 0.026(5) Uiso 1 1 d . . . C2D C 0.4932(16) 0.7107(9) 0.6459(8) 0.037(6) Uiso 1 1 d . . . H2D H 0.5283 0.6859 0.6262 0.044 Uiso 1 1 calc R . . C3D C 0.5163(19) 0.7660(10) 0.6442(10) 0.052(7) Uiso 1 1 d . . . H3D H 0.5669 0.7783 0.6235 0.063 Uiso 1 1 calc R . . C4D C 0.466(2) 0.8032(13) 0.6723(11) 0.067(8) Uiso 1 1 d . . . H4D H 0.4803 0.8409 0.6695 0.081 Uiso 1 1 calc R . . C5D C 0.396(2) 0.7864(13) 0.7041(12) 0.076(9) Uiso 1 1 d . . . H5D H 0.3647 0.8121 0.7244 0.091 Uiso 1 1 calc R . . C6D C 0.3713(19) 0.7294(10) 0.7068(9) 0.051(7) Uiso 1 1 d . . . H6D H 0.3231 0.7173 0.7289 0.061 Uiso 1 1 calc R . . C1E C 0.2118(14) 0.5841(8) 0.5113(7) 0.022(5) Uiso 1 1 d . . . C2E C 0.1527(17) 0.6017(10) 0.4662(9) 0.044(6) Uiso 1 1 d . . . H2E H 0.1860 0.6156 0.4385 0.053 Uiso 1 1 calc R . . C3E C 0.0432(19) 0.5988(10) 0.4616(10) 0.051(7) Uiso 1 1 d . . . H3E H 0.0026 0.6103 0.4310 0.061 Uiso 1 1 calc R . . C4E C -0.002(2) 0.5791(11) 0.5020(10) 0.058(7) Uiso 1 1 d . . . H4E H -0.0748 0.5797 0.4998 0.070 Uiso 1 1 calc R . . C5E C 0.0528(18) 0.5582(10) 0.5465(9) 0.048(6) Uiso 1 1 d . . . H5E H 0.0184 0.5423 0.5729 0.057 Uiso 1 1 calc R . . C6E C 0.1643(14) 0.5618(9) 0.5510(8) 0.029(5) Uiso 1 1 d . . . H6E H 0.2045 0.5487 0.5811 0.035 Uiso 1 1 calc R . . C1F C 0.3847(15) 0.6546(8) 0.4948(8) 0.027(5) Uiso 1 1 d . . . C2F C 0.363(2) 0.6968(12) 0.5254(11) 0.065(8) Uiso 1 1 d . . . H2F H 0.3309 0.6894 0.5556 0.078 Uiso 1 1 calc R . . C3F C 0.386(2) 0.7518(13) 0.5138(12) 0.073(9) Uiso 1 1 d . . . H3F H 0.3739 0.7803 0.5369 0.088 Uiso 1 1 calc R . . C4F C 0.428(2) 0.7633(13) 0.4684(11) 0.071(8) Uiso 1 1 d . . . H4F H 0.4430 0.7998 0.4600 0.085 Uiso 1 1 calc R . . C5F C 0.446(3) 0.7219(15) 0.4359(15) 0.102(12) Uiso 1 1 d . . . H5F H 0.4683 0.7300 0.4035 0.122 Uiso 1 1 calc R . . C6F C 0.431(2) 0.6649(13) 0.4503(11) 0.071(8) Uiso 1 1 d . . . H6F H 0.4531 0.6360 0.4300 0.085 Uiso 1 1 calc R . . C1S C 0.240(2) 0.4036(13) 0.6311(12) 0.060(8) Uani 1 1 d . . . F1 F 0.2300(14) 0.3716(9) 0.6707(7) 0.112(8) Uani 1 1 d . . . F2 F 0.2172(15) 0.3768(9) 0.5885(7) 0.118(8) Uani 1 1 d . . . F3 F 0.1727(14) 0.4439(10) 0.6297(10) 0.138(9) Uani 1 1 d . . . O1 O 0.3729(14) 0.4624(9) 0.5885(7) 0.080(6) Uani 1 1 d . . . O2 O 0.3821(14) 0.4637(9) 0.6810(10) 0.107(9) Uani 1 1 d . . . O3 O 0.4320(14) 0.3841(9) 0.6377(10) 0.111(9) Uani 1 1 d . . . S1 S 0.3725(4) 0.4314(3) 0.6348(2) 0.0453(16) Uani 1 1 d . . . Cl1 Cl 0.4006(13) 0.2856(7) 0.7694(6) 0.205(8) Uani 1 1 d . . . C2S C 0.5000 0.3218(16) 0.7500 0.083(14) Uani 1 2 d S . . H2S1 H 0.4721 0.3457 0.7212 0.099 Uiso 0.50 1 calc PR . . H2S2 H 0.5279 0.3457 0.7788 0.099 Uiso 0.50 1 calc PR . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0132(7) 0.0240(8) 0.0228(8) -0.0036(8) 0.0035(6) 0.0055(7) P1 0.010(2) 0.016(3) 0.034(3) -0.004(2) 0.004(2) 0.006(2) P2 0.014(3) 0.017(3) 0.021(3) 0.000(2) 0.002(2) 0.005(2) P3 0.021(3) 0.020(3) 0.030(3) 0.001(2) 0.004(2) 0.002(2) C1S 0.035(16) 0.08(2) 0.07(2) 0.005(18) 0.008(15) -0.003(15) F1 0.117(16) 0.151(19) 0.072(12) 0.024(12) 0.035(11) -0.078(14) F2 0.110(16) 0.17(2) 0.075(13) -0.048(14) -0.004(12) -0.059(15) F3 0.053(12) 0.12(2) 0.24(3) -0.023(19) 0.010(14) -0.005(12) O1 0.070(13) 0.099(17) 0.076(14) 0.050(12) 0.020(11) -0.008(11) O2 0.051(13) 0.113(19) 0.17(2) -0.069(17) 0.058(14) -0.051(12) O3 0.049(13) 0.100(18) 0.18(2) 0.064(17) 0.019(14) 0.059(13) S1 0.036(3) 0.055(4) 0.048(4) 0.015(4) 0.016(3) 0.003(3) Cl1 0.235(17) 0.214(16) 0.158(13) 0.014(11) -0.004(12) -0.135(14) C2S 0.11(4) 0.03(3) 0.09(3) 0.000 -0.03(3) 0.000 _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 P2 2.473(5) . ? Ag1 P1 2.480(5) . ? Ag1 P3 2.494(6) . ? P1 C1A 1.793(19) . ? P1 C1 1.820(18) . ? P1 C1B 1.823(15) . ? P2 C1C 1.802(18) . ? P2 C1D 1.81(2) . ? P2 C2 1.838(19) . ? P3 C1F 1.82(2) . ? P3 C3 1.83(2) . ? P3 C1E 1.837(18) . ? C1 C3 1.55(3) 5_666 ? C2 C2 1.50(4) 2_656 ? C3 C1 1.55(3) 5_666 ? C1A C2A 1.39(3) . ? C1A C6A 1.41(3) . ? C2A C3A 1.37(3) . ? C3A C4A 1.38(3) . ? C4A C5A 1.31(3) . ? C5A C6A 1.42(3) . ? C1B C2B 1.3900 . ? C1B C6B 1.3900 . ? C2B C3B 1.3900 . ? C3B C4B 1.3900 . ? C4B C5B 1.3900 . ? C5B C6B 1.3900 . ? C1C C6C 1.40(3) . ? C1C C2C 1.41(3) . ? C2C C3C 1.43(3) . ? C3C C4C 1.35(3) . ? C4C C5C 1.39(3) . ? C5C C6C 1.37(3) . ? C1D C2D 1.38(3) . ? C1D C6D 1.42(3) . ? C2D C3D 1.38(3) . ? C3D C4D 1.37(3) . ? C4D C5D 1.35(4) . ? C5D C6D 1.43(4) . ? C1E C6E 1.37(3) . ? C1E C2E 1.39(3) . ? C2E C3E 1.41(3) . ? C3E C4E 1.34(3) . ? C4E C5E 1.38(3) . ? C5E C6E 1.43(3) . ? C1F C2F 1.35(3) . ? C1F C6F 1.38(3) . ? C2F C3F 1.41(4) . ? C3F C4F 1.37(4) . ? C4F C5F 1.35(4) . ? C5F C6F 1.45(4) . ? C1S F2 1.29(3) . ? C1S F1 1.30(3) . ? C1S F3 1.31(3) . ? C1S S1 1.84(3) . ? O1 S1 1.415(17) . ? O2 S1 1.42(2) . ? O3 S1 1.381(19) . ? Cl1 C2S 1.68(2) . ? C2S Cl1 1.68(2) 2_656 ? 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 P2 Ag1 P1 122.68(17) . . ? P2 Ag1 P3 116.56(17) . . ? P1 Ag1 P3 110.97(17) . . ? C1A P1 C1 101.6(9) . . ? C1A P1 C1B 103.4(8) . . ? C1 P1 C1B 104.2(8) . . ? C1A P1 Ag1 122.1(6) . . ? C1 P1 Ag1 114.0(6) . . ? C1B P1 Ag1 109.7(5) . . ? C1C P2 C1D 104.6(9) . . ? C1C P2 C2 101.5(9) . . ? C1D P2 C2 102.5(9) . . ? C1C P2 Ag1 115.1(6) . . ? C1D P2 Ag1 111.5(6) . . ? C2 P2 Ag1 119.8(6) . . ? C1F P3 C3 103.0(9) . . ? C1F P3 C1E 104.3(9) . . ? C3 P3 C1E 100.8(9) . . ? C1F P3 Ag1 109.9(7) . . ? C3 P3 Ag1 119.7(7) . . ? C1E P3 Ag1 117.2(6) . . ? C3 C1 P1 107.7(12) 5_666 . ? C2 C2 P2 113.5(17) 2_656 . ? C1 C3 P3 116.0(13) 5_666 . ? C2A C1A C6A 116.3(18) . . ? C2A C1A P1 121.1(14) . . ? C6A C1A P1 122.2(15) . . ? C3A C2A C1A 122.0(19) . . ? C2A C3A C4A 118(2) . . ? C5A C4A C3A 124(3) . . ? C4A C5A C6A 118(2) . . ? C1A C6A C5A 121(2) . . ? C2B C1B C6B 120.0 . . ? C2B C1B P1 119.5(11) . . ? C6B C1B P1 120.1(11) . . ? C1B C2B C3B 120.0 . . ? C2B C3B C4B 120.0 . . ? C5B C4B C3B 120.0 . . ? C6B C5B C4B 120.0 . . ? C5B C6B C1B 120.0 . . ? C6C C1C C2C 116.9(19) . . ? C6C C1C P2 120.8(15) . . ? C2C C1C P2 121.9(16) . . ? C1C C2C C3C 120(2) . . ? C4C C3C C2C 120(2) . . ? C3C C4C C5C 122(2) . . ? C6C C5C C4C 117(2) . . ? C5C C6C C1C 124(2) . . ? C2D C1D C6D 118(2) . . ? C2D C1D P2 121.3(16) . . ? C6D C1D P2 120.7(16) . . ? C1D C2D C3D 121(2) . . ? C4D C3D C2D 121(2) . . ? C5D C4D C3D 121(3) . . ? C4D C5D C6D 120(3) . . ? C1D C6D C5D 119(2) . . ? C6E C1E C2E 120.1(19) . . ? C6E C1E P3 119.2(15) . . ? C2E C1E P3 120.6(15) . . ? C1E C2E C3E 121(2) . . ? C4E C3E C2E 118(2) . . ? C3E C4E C5E 124(3) . . ? C4E C5E C6E 117(2) . . ? C1E C6E C5E 119.9(19) . . ? C2F C1F C6F 119(2) . . ? C2F C1F P3 116.7(18) . . ? C6F C1F P3 123.7(19) . . ? C1F C2F C3F 122(3) . . ? C4F C3F C2F 119(3) . . ? C5F C4F C3F 119(3) . . ? C4F C5F C6F 121(3) . . ? C1F C6F C5F 118(3) . . ? F2 C1S F1 110(3) . . ? F2 C1S F3 106(3) . . ? F1 C1S F3 110(3) . . ? F2 C1S S1 111(2) . . ? F1 C1S S1 111(2) . . ? F3 C1S S1 110(2) . . ? O3 S1 O1 115.7(14) . . ? O3 S1 O2 114.8(16) . . ? O1 S1 O2 114.1(15) . . ? O3 S1 C1S 101.9(14) . . ? O1 S1 C1S 104.2(13) . . ? O2 S1 C1S 103.8(12) . . ? Cl1 C2S Cl1 117(3) 2_656 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.200 _refine_diff_density_min -2.262 _refine_diff_density_rms 0.183 # Attachment 'Complex_5.cif' data_6182 _database_code_depnum_ccdc_archive 'CCDC 647361' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80 H72 Ag2 F6 O6 P6 S2' _chemical_formula_weight 1709.06 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 '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' _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 13.5327(13) _cell_length_b 15.8115(14) _cell_length_c 18.3558(17) _cell_angle_alpha 95.741(3) _cell_angle_beta 90.455(3) _cell_angle_gamma 91.385(3) _cell_volume 3906.6(6) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 951 _cell_measurement_theta_min 2.88 _cell_measurement_theta_max 18.61 _exptl_crystal_description PLATE _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.03 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.453 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1740 _exptl_absorpt_coefficient_mu 0.743 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.9161 _exptl_absorpt_correction_T_max 0.9781 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22707 _diffrn_reflns_av_R_equivalents 0.0898 _diffrn_reflns_av_sigmaI/netI 0.1841 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 1.11 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13734 _reflns_number_gt 7219 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. One of the phenyl ring (C1L-C6L) had large thermal motion,ISOR restraint was used to contain the thermal parameters. ; _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^)+(0.0591P)^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 13734 _refine_ls_number_parameters 907 _refine_ls_number_restraints 30 _refine_ls_R_factor_all 0.1770 _refine_ls_R_factor_gt 0.0926 _refine_ls_wR_factor_ref 0.1958 _refine_ls_wR_factor_gt 0.1613 _refine_ls_goodness_of_fit_ref 1.002 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.67357(6) 0.57496(5) 0.85234(4) 0.0349(2) Uani 1 1 d . . . Ag2 Ag 0.81702(6) 0.87548(5) 0.64887(4) 0.0334(2) Uani 1 1 d . . . P1 P 0.7940(2) 0.54283(16) 0.75035(15) 0.0340(7) Uani 1 1 d . . . P2 P 0.56451(19) 0.69402(16) 0.83173(15) 0.0323(7) Uani 1 1 d . . . P3 P 0.6014(2) 0.45161(16) 0.90931(15) 0.0343(7) Uani 1 1 d . . . P4 P 0.9446(2) 0.77622(16) 0.68142(14) 0.0312(6) Uani 1 1 d . . . P5 P 0.6852(2) 0.92240(16) 0.73400(14) 0.0314(6) Uani 1 1 d . . . P6 P 0.8759(2) 0.99840(18) 0.58223(17) 0.0423(8) Uani 1 1 d . . . C1 C 0.8380(7) 0.6247(5) 0.6930(5) 0.034(3) Uani 1 1 d . . . H1A H 0.8738 0.5977 0.6511 0.041 Uiso 1 1 calc R . . H1B H 0.7811 0.6533 0.6741 0.041 Uiso 1 1 calc R . . C2 C 0.9052(7) 0.6897(6) 0.7357(5) 0.038(3) Uani 1 1 d . . . H2A H 0.9638 0.6614 0.7521 0.045 Uiso 1 1 calc R . . H2B H 0.8706 0.7140 0.7793 0.045 Uiso 1 1 calc R . . C3 C 0.6334(7) 0.7651(5) 0.7763(5) 0.028(2) Uani 1 1 d . . . H3A H 0.6963 0.7802 0.8016 0.034 Uiso 1 1 calc R . . H3B H 0.6491 0.7321 0.7299 0.034 Uiso 1 1 calc R . . C4 C 0.5878(7) 0.8474(5) 0.7577(6) 0.033(2) Uani 1 1 d . . . H4A H 0.5508 0.8726 0.7998 0.040 Uiso 1 1 calc R . . H4B H 0.5416 0.8354 0.7164 0.040 Uiso 1 1 calc R . . C5 C 0.9794(9) 0.9651(7) 0.5229(7) 0.063(4) Uani 1 1 d . . . H5A H 1.0330 0.9468 0.5534 0.076 Uiso 1 1 calc R . . H5B H 0.9576 0.9159 0.4894 0.076 Uiso 1 1 calc R . . C1A C 0.9090(7) 0.4926(6) 0.7723(6) 0.034(2) Uani 1 1 d . . . C2A C 0.9286(9) 0.4835(6) 0.8459(7) 0.050(3) Uani 1 1 d . . . H2A1 H 0.8815 0.5004 0.8815 0.060 Uiso 1 1 calc R . . C3A C 1.0176(10) 0.4496(8) 0.8672(8) 0.069(4) Uani 1 1 d . . . H3A1 H 1.0308 0.4432 0.9166 0.083 Uiso 1 1 calc R . . C4A C 1.0855(10) 0.4258(8) 0.8141(9) 0.072(4) Uani 1 1 d . . . H4A1 H 1.1460 0.4037 0.8277 0.086 Uiso 1 1 calc R . . C5A C 1.0663(9) 0.4339(7) 0.7415(9) 0.066(4) Uani 1 1 d . . . H5A1 H 1.1130 0.4163 0.7058 0.079 Uiso 1 1 calc R . . C6A C 0.9780(8) 0.4682(6) 0.7208(7) 0.051(3) Uani 1 1 d . . . H6A H 0.9657 0.4747 0.6712 0.061 Uiso 1 1 calc R . . C1B C 0.7338(7) 0.4649(6) 0.6841(6) 0.035(3) Uani 1 1 d . . . C2B C 0.7441(8) 0.3790(6) 0.6891(7) 0.056(3) Uani 1 1 d . . . H2B1 H 0.7863 0.3596 0.7245 0.067 Uiso 1 1 calc R . . C3B C 0.6898(9) 0.3210(7) 0.6399(8) 0.063(4) Uani 1 1 d . . . H3B1 H 0.6969 0.2623 0.6419 0.076 Uiso 1 1 calc R . . C4B C 0.6262(9) 0.3493(9) 0.5887(7) 0.066(4) Uani 1 1 d . . . H4B1 H 0.5898 0.3099 0.5567 0.079 Uiso 1 1 calc R . . C5B C 0.6164(9) 0.4346(9) 0.5847(7) 0.063(4) Uani 1 1 d . . . H5B1 H 0.5733 0.4542 0.5500 0.075 Uiso 1 1 calc R . . C6B C 0.6707(8) 0.4919(7) 0.6324(6) 0.050(3) Uani 1 1 d . . . H6B H 0.6642 0.5505 0.6293 0.060 Uiso 1 1 calc R . . C1C C 0.5171(7) 0.7659(6) 0.9057(6) 0.034(3) Uani 1 1 d . . . C2C C 0.4307(8) 0.8090(7) 0.8995(7) 0.054(3) Uani 1 1 d . . . H2C H 0.3893 0.7973 0.8582 0.065 Uiso 1 1 calc R . . C3C C 0.4057(11) 0.8706(8) 0.9558(7) 0.076(4) Uani 1 1 d . . . H3C H 0.3495 0.9033 0.9504 0.091 Uiso 1 1 calc R . . C4C C 0.4623(10) 0.8846(8) 1.0197(7) 0.074(4) Uani 1 1 d . . . H4C H 0.4425 0.9238 1.0584 0.089 Uiso 1 1 calc R . . C5C C 0.5497(10) 0.8391(8) 1.0254(6) 0.059(4) Uani 1 1 d . . . H5C H 0.5905 0.8484 1.0673 0.071 Uiso 1 1 calc R . . C6C C 0.5740(8) 0.7803(6) 0.9681(6) 0.045(3) Uani 1 1 d . . . H6C H 0.6318 0.7491 0.9719 0.054 Uiso 1 1 calc R . . C1D C 0.4553(7) 0.6552(6) 0.7788(6) 0.037(3) Uani 1 1 d . . . C2D C 0.3756(8) 0.6249(7) 0.8175(7) 0.058(4) Uani 1 1 d . . . H2D H 0.3754 0.6310 0.8690 0.069 Uiso 1 1 calc R . . C3D C 0.2956(9) 0.5850(9) 0.7772(8) 0.074(4) Uani 1 1 d . . . H3D H 0.2402 0.5660 0.8021 0.089 Uiso 1 1 calc R . . C4D C 0.2970(10) 0.5733(8) 0.7017(9) 0.075(5) Uani 1 1 d . . . H4D H 0.2447 0.5440 0.6754 0.090 Uiso 1 1 calc R . . C5D C 0.3759(11) 0.6051(9) 0.6653(8) 0.075(4) Uani 1 1 d . . . H5D H 0.3770 0.5981 0.6139 0.091 Uiso 1 1 calc R . . C6D C 0.4535(8) 0.6472(7) 0.7037(6) 0.050(3) Uani 1 1 d . . . H6D H 0.5057 0.6706 0.6782 0.060 Uiso 1 1 calc R . . C1E C 0.5046(7) 0.4010(6) 0.8510(6) 0.036(3) Uani 1 1 d . . . C2E C 0.4281(9) 0.3514(7) 0.8774(6) 0.054(3) Uani 1 1 d . . . H2E H 0.4289 0.3414 0.9270 0.065 Uiso 1 1 calc R . . C3E C 0.3525(9) 0.3171(8) 0.8334(7) 0.061(4) Uani 1 1 d . . . H3E H 0.2999 0.2875 0.8534 0.073 Uiso 1 1 calc R . . C4E C 0.3535(8) 0.3260(7) 0.7584(7) 0.057(3) Uani 1 1 d . . . H4E H 0.3047 0.2997 0.7266 0.068 Uiso 1 1 calc R . . C5E C 0.4283(9) 0.3746(8) 0.7333(6) 0.054(3) Uani 1 1 d . . . H5E H 0.4281 0.3840 0.6835 0.065 Uiso 1 1 calc R . . C6E C 0.5038(7) 0.4104(7) 0.7777(5) 0.044(3) Uani 1 1 d . . . H6E H 0.5552 0.4414 0.7575 0.052 Uiso 1 1 calc R . . C1F C 0.6869(7) 0.3712(6) 0.9280(6) 0.035(3) Uani 1 1 d . . . C2F C 0.6806(8) 0.2876(7) 0.8973(8) 0.064(4) Uani 1 1 d . . . H2F H 0.6277 0.2701 0.8654 0.076 Uiso 1 1 calc R . . C3F C 0.7508(10) 0.2293(8) 0.9125(10) 0.087(5) Uani 1 1 d . . . H3F H 0.7468 0.1734 0.8896 0.104 Uiso 1 1 calc R . . C4F C 0.8266(10) 0.2534(10) 0.9614(9) 0.081(5) Uani 1 1 d . . . H4F H 0.8729 0.2136 0.9737 0.097 Uiso 1 1 calc R . . C5F C 0.8335(9) 0.3351(10) 0.9917(8) 0.077(5) Uani 1 1 d . . . H5F H 0.8867 0.3526 1.0233 0.092 Uiso 1 1 calc R . . C6F C 0.7630(9) 0.3930(8) 0.9764(7) 0.060(4) Uani 1 1 d . . . H6F H 0.7674 0.4487 0.9998 0.072 Uiso 1 1 calc R . . C1G C 1.0097(7) 0.7204(7) 0.6046(5) 0.034(3) Uani 1 1 d . . . C2G C 1.0855(9) 0.6671(9) 0.6132(7) 0.070(4) Uani 1 1 d . . . H2G H 1.1088 0.6601 0.6606 0.085 Uiso 1 1 calc R . . C3G C 1.1292(10) 0.6230(9) 0.5531(8) 0.077(4) Uani 1 1 d . . . H3G H 1.1820 0.5870 0.5601 0.092 Uiso 1 1 calc R . . C4G C 1.0964(9) 0.6314(9) 0.4848(7) 0.070(4) Uani 1 1 d . . . H4G H 1.1261 0.6016 0.4441 0.084 Uiso 1 1 calc R . . C5G C 1.0195(9) 0.6837(7) 0.4752(6) 0.054(3) Uani 1 1 d . . . H5G H 0.9954 0.6893 0.4278 0.065 Uiso 1 1 calc R . . C6G C 0.9780(7) 0.7273(6) 0.5335(5) 0.039(3) Uani 1 1 d . . . H6G H 0.9258 0.7636 0.5257 0.046 Uiso 1 1 calc R . . C1H C 1.0433(8) 0.8291(6) 0.7371(6) 0.042(3) Uani 1 1 d . . . C2H C 1.1124(11) 0.8810(10) 0.7086(8) 0.093(6) Uani 1 1 d . . . H2H H 1.1098 0.8858 0.6580 0.112 Uiso 1 1 calc R . . C3H C 1.1840(12) 0.9257(12) 0.7485(10) 0.121(7) Uani 1 1 d . . . H3H H 1.2296 0.9598 0.7254 0.145 Uiso 1 1 calc R . . C4H C 1.1899(12) 0.9212(10) 0.8217(8) 0.092(5) Uani 1 1 d . . . H4H H 1.2381 0.9529 0.8507 0.111 Uiso 1 1 calc R . . C5H C 1.1245(13) 0.8700(11) 0.8515(8) 0.104(6) Uani 1 1 d . . . H5H H 1.1289 0.8642 0.9019 0.125 Uiso 1 1 calc R . . C6H C 1.0507(12) 0.8254(9) 0.8103(7) 0.085(5) Uani 1 1 d . . . H6H H 1.0049 0.7918 0.8335 0.102 Uiso 1 1 calc R . . C1I C 0.7453(7) 0.9558(6) 0.8200(6) 0.036(3) Uani 1 1 d . . . C2I C 0.7036(9) 0.9500(6) 0.8886(6) 0.046(3) Uani 1 1 d . . . H2I H 0.6378 0.9300 0.8909 0.055 Uiso 1 1 calc R . . C3I C 0.7547(11) 0.9721(8) 0.9528(7) 0.062(4) Uani 1 1 d . . . H3I H 0.7257 0.9652 0.9983 0.074 Uiso 1 1 calc R . . C4I C 0.8517(11) 1.0053(7) 0.9489(7) 0.065(4) Uani 1 1 d . . . H4I H 0.8881 1.0205 0.9922 0.079 Uiso 1 1 calc R . . C5I C 0.8936(9) 1.0157(7) 0.8825(7) 0.058(3) Uani 1 1 d . . . H5I H 0.9577 1.0393 0.8796 0.070 Uiso 1 1 calc R . . C6I C 0.8387(8) 0.9903(6) 0.8196(6) 0.044(3) Uani 1 1 d . . . H6I H 0.8675 0.9972 0.7741 0.053 Uiso 1 1 calc R . . C1J C 0.6161(7) 1.0132(6) 0.7110(5) 0.032(2) Uani 1 1 d . . . C2J C 0.5968(7) 1.0205(7) 0.6377(6) 0.045(3) Uani 1 1 d . . . H2J H 0.6188 0.9781 0.6023 0.054 Uiso 1 1 calc R . . C3J C 0.5467(8) 1.0878(8) 0.6151(7) 0.055(3) Uani 1 1 d . . . H3J H 0.5366 1.0920 0.5648 0.067 Uiso 1 1 calc R . . C4J C 0.5114(9) 1.1488(7) 0.6656(7) 0.055(3) Uani 1 1 d . . . H4J H 0.4748 1.1938 0.6505 0.066 Uiso 1 1 calc R . . C5J C 0.5300(10) 1.1435(7) 0.7390(8) 0.076(4) Uani 1 1 d . . . H5J H 0.5061 1.1848 0.7745 0.091 Uiso 1 1 calc R . . C6J C 0.5846(9) 1.0763(7) 0.7596(6) 0.056(3) Uani 1 1 d . . . H6J H 0.6003 1.0747 0.8094 0.067 Uiso 1 1 calc R . . C1K C 0.7968(8) 1.0480(6) 0.5192(5) 0.040(3) Uani 1 1 d . . . C2K C 0.7383(9) 0.9936(9) 0.4734(6) 0.063(4) Uani 1 1 d . . . H2K H 0.7409 0.9345 0.4754 0.076 Uiso 1 1 calc R . . C3K C 0.6737(11) 1.0276(10) 0.4226(8) 0.094(6) Uani 1 1 d . . . H3K H 0.6318 0.9911 0.3920 0.112 Uiso 1 1 calc R . . C4K C 0.6729(11) 1.1129(13) 0.4187(9) 0.104(7) Uani 1 1 d . . . H4K H 0.6321 1.1348 0.3837 0.125 Uiso 1 1 calc R . . C5K C 0.7315(11) 1.1686(10) 0.4656(8) 0.080(5) Uani 1 1 d . . . H5K H 0.7283 1.2277 0.4638 0.096 Uiso 1 1 calc R . . C6K C 0.7941(8) 1.1357(7) 0.5144(7) 0.052(3) Uani 1 1 d . . . H6K H 0.8356 1.1726 0.5450 0.063 Uiso 1 1 calc R . . C1L C 0.9217(8) 1.0857(5) 0.6453(4) 0.059(4) Uani 1 1 d G . . C2L C 1.0217(7) 1.0997(7) 0.6611(6) 0.118(6) Uani 1 1 d GU . . H2L H 1.0689 1.0668 0.6349 0.142 Uiso 1 1 calc R . . C3L C 1.0518(7) 1.1624(8) 0.7159(7) 0.154(9) Uani 1 1 d GU . . H3L H 1.1194 1.1719 0.7266 0.185 Uiso 1 1 calc R . . C4L C 0.9819(11) 1.2111(6) 0.7547(5) 0.126(7) Uani 1 1 d GU . . H4L H 1.0023 1.2535 0.7917 0.151 Uiso 1 1 calc R . . C5L C 0.8819(10) 1.1971(6) 0.7389(5) 0.115(6) Uani 1 1 d GU . . H5L H 0.8346 1.2300 0.7651 0.138 Uiso 1 1 calc R . . C6L C 0.8518(6) 1.1344(6) 0.6841(5) 0.074(4) Uani 1 1 d GU . . H6L H 0.7841 1.1249 0.6734 0.089 Uiso 1 1 calc R . . S1 S 0.6565(2) 0.7424(2) 0.52714(17) 0.0515(8) Uani 1 1 d . . . O2 O 0.5783(7) 0.7696(6) 0.4840(6) 0.100(4) Uani 1 1 d . . . O3 O 0.6300(7) 0.7092(5) 0.5936(4) 0.077(3) Uani 1 1 d . . . O1 O 0.7399(6) 0.7991(5) 0.5322(4) 0.063(2) Uani 1 1 d . . . C8 C 0.7025(12) 0.6507(10) 0.4710(6) 0.075(5) Uani 1 1 d . . . F1 F 0.7398(8) 0.6694(6) 0.4102(4) 0.121(4) Uani 1 1 d . . . F2 F 0.6335(7) 0.5921(5) 0.4573(5) 0.108(3) Uani 1 1 d . . . F3 F 0.7747(6) 0.6138(5) 0.5059(4) 0.083(2) Uani 1 1 d . . . S2 S 0.8505(2) 0.7007(2) 0.95312(18) 0.0564(9) Uani 1 1 d . . . O4 O 0.8091(6) 0.7533(6) 0.9018(4) 0.079(3) Uani 1 1 d . . . O5 O 0.7802(7) 0.6405(5) 0.9789(5) 0.079(3) Uani 1 1 d . . . O6 O 0.9464(6) 0.6698(6) 0.9363(5) 0.089(3) Uani 1 1 d . . . C9 C 0.8719(10) 0.7744(7) 1.0345(7) 0.053(3) Uani 1 1 d . . . F4 F 0.9371(5) 0.8354(4) 1.0206(4) 0.077(2) Uani 1 1 d . . . F5 F 0.7897(5) 0.8116(4) 1.0571(4) 0.069(2) Uani 1 1 d . . . F6 F 0.9082(6) 0.7368(5) 1.0885(4) 0.090(3) Uani 1 1 d . . . C7 C 0.5436(7) 0.4697(6) 1.0003(5) 0.035(3) Uani 1 1 d . . . H7A H 0.5200 0.4151 1.0155 0.042 Uiso 1 1 calc R . . H7B H 0.5933 0.4937 1.0362 0.042 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0338(5) 0.0296(4) 0.0425(5) 0.0086(4) 0.0008(4) 0.0060(4) Ag2 0.0340(5) 0.0334(5) 0.0330(5) 0.0054(4) 0.0043(4) -0.0008(4) P1 0.0312(16) 0.0313(15) 0.0416(17) 0.0116(13) 0.0073(13) 0.0066(12) P2 0.0269(15) 0.0286(14) 0.0433(17) 0.0116(13) 0.0032(13) 0.0032(12) P3 0.0371(17) 0.0336(15) 0.0335(16) 0.0075(13) 0.0065(13) 0.0115(13) P4 0.0316(16) 0.0293(14) 0.0329(15) 0.0052(12) 0.0016(13) -0.0021(12) P5 0.0351(16) 0.0276(14) 0.0332(15) 0.0103(12) 0.0056(13) 0.0041(12) P6 0.0382(18) 0.0417(18) 0.0482(19) 0.0105(15) 0.0106(15) -0.0023(14) C1 0.042(7) 0.018(5) 0.043(6) 0.011(5) -0.002(5) -0.005(5) C2 0.035(6) 0.045(6) 0.031(6) -0.005(5) -0.001(5) -0.006(5) C3 0.024(5) 0.030(5) 0.032(6) 0.005(4) 0.008(5) 0.011(4) C4 0.024(6) 0.029(6) 0.049(7) 0.013(5) 0.006(5) 0.004(4) C5 0.062(8) 0.040(7) 0.096(10) 0.036(7) 0.047(8) 0.009(6) C1A 0.027(6) 0.023(5) 0.053(7) 0.000(5) 0.001(5) -0.003(4) C2A 0.056(8) 0.031(6) 0.062(8) -0.001(6) 0.007(7) 0.015(6) C3A 0.069(10) 0.055(8) 0.086(11) 0.014(8) -0.020(9) 0.009(7) C4A 0.040(8) 0.053(9) 0.124(14) 0.022(9) -0.020(9) 0.004(7) C5A 0.048(8) 0.039(7) 0.112(12) 0.009(8) 0.034(8) 0.007(6) C6A 0.033(7) 0.030(6) 0.094(10) 0.019(6) 0.014(7) 0.011(5) C1B 0.013(5) 0.040(6) 0.054(7) 0.012(6) 0.011(5) -0.011(4) C2B 0.047(8) 0.023(6) 0.098(10) 0.005(7) 0.009(7) -0.004(5) C3B 0.049(8) 0.035(7) 0.103(11) -0.005(7) 0.001(8) -0.001(6) C4B 0.052(9) 0.069(10) 0.069(9) -0.023(8) 0.007(7) -0.025(7) C5B 0.052(9) 0.078(10) 0.060(9) 0.019(8) 0.002(7) -0.019(7) C6B 0.051(8) 0.046(7) 0.052(8) 0.002(6) 0.007(7) -0.006(6) C1C 0.026(6) 0.040(6) 0.040(6) 0.023(5) 0.004(5) 0.001(5) C2C 0.045(7) 0.064(8) 0.056(8) 0.011(7) 0.005(6) 0.029(6) C3C 0.099(12) 0.077(10) 0.055(9) 0.020(8) 0.014(9) 0.054(9) C4C 0.097(12) 0.073(10) 0.057(9) 0.012(7) 0.013(9) 0.051(9) C5C 0.076(10) 0.067(9) 0.037(7) 0.020(7) 0.002(7) 0.000(7) C6C 0.042(7) 0.035(6) 0.058(8) 0.001(6) 0.013(6) 0.007(5) C1D 0.037(6) 0.025(6) 0.051(7) 0.017(5) 0.005(6) 0.010(5) C2D 0.045(8) 0.075(9) 0.060(8) 0.046(7) -0.006(7) -0.007(7) C3D 0.043(8) 0.096(11) 0.091(11) 0.048(10) -0.012(8) -0.016(8) C4D 0.049(9) 0.068(10) 0.106(13) 0.007(9) -0.048(9) -0.016(7) C5D 0.069(10) 0.076(10) 0.079(11) -0.001(8) -0.021(9) -0.008(8) C6D 0.030(7) 0.066(8) 0.057(8) 0.017(7) 0.001(6) -0.008(6) C1E 0.039(6) 0.023(5) 0.045(7) 0.007(5) 0.007(5) -0.004(5) C2E 0.055(8) 0.062(8) 0.049(8) 0.027(7) -0.005(7) -0.003(7) C3E 0.044(8) 0.064(9) 0.078(10) 0.028(8) 0.001(7) -0.020(7) C4E 0.039(7) 0.050(8) 0.082(10) 0.016(7) -0.011(7) -0.004(6) C5E 0.051(8) 0.078(9) 0.033(7) 0.004(6) -0.004(6) -0.001(7) C6E 0.030(6) 0.077(9) 0.024(6) 0.012(6) 0.004(5) -0.011(6) C1F 0.033(6) 0.032(6) 0.043(7) 0.014(5) 0.003(5) 0.009(5) C2F 0.035(7) 0.033(7) 0.126(12) 0.020(7) -0.003(7) 0.017(6) C3F 0.053(9) 0.032(7) 0.180(17) 0.031(9) 0.012(10) 0.022(7) C4F 0.047(9) 0.079(11) 0.129(15) 0.060(11) 0.019(9) 0.024(8) C5F 0.033(8) 0.104(12) 0.101(12) 0.045(11) -0.005(8) 0.018(8) C6F 0.058(9) 0.060(8) 0.066(9) 0.018(7) 0.008(7) 0.021(7) C1G 0.022(6) 0.053(7) 0.029(6) 0.009(5) 0.007(5) -0.017(5) C2G 0.056(9) 0.098(11) 0.060(9) 0.012(8) 0.008(7) 0.033(8) C3G 0.057(9) 0.091(11) 0.084(11) 0.007(9) 0.011(9) 0.038(8) C4G 0.053(9) 0.094(11) 0.057(9) -0.027(8) 0.004(7) 0.005(8) C5G 0.057(8) 0.069(9) 0.035(7) -0.006(6) -0.003(6) 0.012(7) C6G 0.036(6) 0.046(7) 0.035(6) 0.011(5) -0.002(5) 0.000(5) C1H 0.044(7) 0.036(6) 0.046(7) 0.011(5) -0.015(6) -0.005(5) C2H 0.091(12) 0.129(14) 0.063(10) 0.044(10) -0.030(9) -0.065(11) C3H 0.096(14) 0.164(18) 0.106(15) 0.053(14) -0.026(12) -0.083(13) C4H 0.095(13) 0.106(13) 0.070(11) -0.012(10) -0.032(10) -0.040(10) C5H 0.132(16) 0.123(14) 0.058(10) 0.033(10) -0.035(10) -0.062(12) C6H 0.115(13) 0.096(12) 0.040(8) -0.004(8) -0.006(8) -0.047(10) C1I 0.035(6) 0.024(5) 0.050(7) 0.013(5) 0.002(5) 0.007(5) C2I 0.070(9) 0.038(7) 0.032(6) 0.003(5) 0.003(6) 0.014(6) C3I 0.092(11) 0.054(8) 0.044(8) 0.014(7) 0.022(8) 0.022(8) C4I 0.101(12) 0.049(8) 0.046(8) -0.004(6) -0.015(8) 0.031(8) C5I 0.062(9) 0.041(7) 0.071(9) 0.008(7) -0.007(8) -0.004(6) C6I 0.055(8) 0.047(7) 0.028(6) -0.002(5) -0.002(6) -0.002(6) C1J 0.036(6) 0.026(6) 0.037(6) 0.009(5) 0.000(5) 0.004(5) C2J 0.040(7) 0.050(7) 0.046(7) 0.011(6) -0.006(6) 0.003(6) C3J 0.040(7) 0.075(9) 0.058(8) 0.038(8) -0.013(6) 0.005(7) C4J 0.060(9) 0.037(7) 0.070(9) 0.021(7) -0.023(7) 0.001(6) C5J 0.103(12) 0.039(8) 0.084(11) -0.003(7) -0.015(9) 0.027(7) C6J 0.085(10) 0.048(7) 0.036(7) -0.001(6) -0.009(7) 0.029(7) C1K 0.051(7) 0.039(7) 0.031(6) 0.012(5) 0.005(6) -0.014(5) C2K 0.058(9) 0.085(10) 0.048(8) 0.022(8) 0.006(7) -0.018(8) C3K 0.092(12) 0.106(13) 0.086(12) 0.038(11) -0.023(10) -0.054(10) C4K 0.063(11) 0.165(19) 0.098(14) 0.088(14) -0.023(10) -0.016(11) C5K 0.085(12) 0.084(11) 0.079(11) 0.045(9) 0.009(9) 0.012(9) C6K 0.052(8) 0.042(7) 0.065(8) 0.022(6) -0.002(7) 0.001(6) C1L 0.064(9) 0.058(8) 0.060(9) 0.032(7) -0.007(7) -0.012(7) C2L 0.138(14) 0.090(11) 0.126(13) 0.024(10) -0.057(11) -0.027(10) C3L 0.154(15) 0.164(16) 0.141(15) 0.015(13) -0.071(13) -0.039(13) C4L 0.183(16) 0.086(11) 0.109(12) 0.022(10) -0.071(12) -0.042(12) C5L 0.202(16) 0.046(9) 0.101(12) 0.028(9) -0.019(12) 0.007(10) C6L 0.121(11) 0.043(7) 0.060(8) 0.020(7) -0.010(8) -0.025(8) S1 0.049(2) 0.055(2) 0.0511(19) 0.0120(16) -0.0114(16) -0.0092(16) O2 0.077(7) 0.093(7) 0.136(9) 0.045(7) -0.060(7) 0.001(6) O3 0.092(7) 0.086(7) 0.058(6) 0.030(5) 0.026(5) 0.014(5) O1 0.057(6) 0.066(6) 0.063(6) -0.005(5) -0.013(5) -0.017(5) C8 0.105(13) 0.092(11) 0.025(7) 0.000(7) -0.019(8) -0.053(10) F1 0.186(11) 0.123(8) 0.050(5) -0.007(5) 0.030(6) -0.031(7) F2 0.115(8) 0.091(7) 0.113(7) -0.004(5) -0.027(6) -0.040(6) F3 0.095(6) 0.070(5) 0.079(6) -0.008(4) 0.001(5) 0.000(5) S2 0.0415(19) 0.068(2) 0.057(2) -0.0110(17) -0.0067(17) 0.0085(17) O4 0.068(6) 0.124(8) 0.047(5) 0.012(5) -0.012(5) 0.042(6) O5 0.089(7) 0.044(5) 0.102(8) 0.010(5) -0.008(6) -0.007(5) O6 0.048(6) 0.094(7) 0.116(8) -0.041(6) -0.008(6) 0.024(5) C9 0.069(9) 0.041(7) 0.052(8) 0.012(6) -0.029(7) 0.005(7) F4 0.062(5) 0.059(5) 0.110(6) 0.013(5) -0.010(5) -0.019(4) F5 0.069(5) 0.068(5) 0.067(5) -0.009(4) 0.008(4) 0.011(4) F6 0.125(7) 0.080(6) 0.068(5) 0.018(4) -0.039(5) 0.011(5) C7 0.037(6) 0.037(6) 0.030(6) 0.003(5) -0.010(5) 0.016(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P2 2.476(2) . ? Ag1 P3 2.487(3) . ? Ag1 P1 2.514(3) . ? Ag2 P5 2.460(3) . ? Ag2 P4 2.471(3) . ? Ag2 P6 2.515(3) . ? Ag2 O1 2.554(8) . ? P1 C1B 1.817(11) . ? P1 C1A 1.824(10) . ? P1 C1 1.840(8) . ? P2 C1C 1.813(11) . ? P2 C1D 1.822(11) . ? P2 C3 1.833(8) . ? P3 C1F 1.796(9) . ? P3 C1E 1.805(11) . ? P3 C7 1.849(10) . ? P4 C1H 1.812(11) . ? P4 C1G 1.831(11) . ? P4 C2 1.842(9) . ? P5 C1I 1.796(11) . ? P5 C1J 1.815(9) . ? P5 C4 1.836(9) . ? P6 C1L 1.805(8) . ? P6 C1K 1.817(10) . ? P6 C5 1.836(11) . ? C1 C2 1.510(13) . ? C3 C4 1.521(11) . ? C5 C5 1.548(17) 2_776 ? C1A C6A 1.368(14) . ? C1A C2A 1.398(14) . ? C2A C3A 1.399(15) . ? C3A C4A 1.376(18) . ? C4A C5A 1.374(17) . ? C5A C6A 1.390(15) . ? C1B C6B 1.379(13) . ? C1B C2B 1.380(13) . ? C2B C3B 1.410(16) . ? C3B C4B 1.382(16) . ? C4B C5B 1.368(16) . ? C5B C6B 1.387(16) . ? C1C C6C 1.372(14) . ? C1C C2C 1.377(13) . ? C2C C3C 1.397(16) . ? C3C C4C 1.391(17) . ? C4C C5C 1.409(16) . ? C5C C6C 1.379(15) . ? C1D C6D 1.372(14) . ? C1D C2D 1.397(14) . ? C2D C3D 1.405(16) . ? C3D C4D 1.381(18) . ? C4D C5D 1.375(18) . ? C5D C6D 1.380(16) . ? C1E C6E 1.369(13) . ? C1E C2E 1.401(14) . ? C2E C3E 1.366(15) . ? C3E C4E 1.396(16) . ? C4E C5E 1.367(15) . ? C5E C6E 1.377(14) . ? C1F C6F 1.369(15) . ? C1F C2F 1.384(14) . ? C2F C3F 1.387(14) . ? C3F C4F 1.378(19) . ? C4F C5F 1.355(19) . ? C5F C6F 1.386(15) . ? C1G C2G 1.361(14) . ? C1G C6G 1.386(12) . ? C2G C3G 1.389(17) . ? C3G C4G 1.347(16) . ? C4G C5G 1.366(16) . ? C5G C6G 1.348(14) . ? C1H C6H 1.353(15) . ? C1H C2H 1.370(15) . ? C2H C3H 1.351(18) . ? C3H C4H 1.356(19) . ? C4H C5H 1.342(18) . ? C5H C6H 1.384(18) . ? C1I C6I 1.365(14) . ? C1I C2I 1.393(13) . ? C2I C3I 1.373(16) . ? C3I C4I 1.406(17) . ? C4I C5I 1.372(16) . ? C5I C6I 1.387(15) . ? C1J C6J 1.350(14) . ? C1J C2J 1.385(13) . ? C2J C3J 1.373(13) . ? C3J C4J 1.367(16) . ? C4J C5J 1.380(16) . ? C5J C6J 1.391(14) . ? C1K C2K 1.373(15) . ? C1K C6K 1.400(13) . ? C2K C3K 1.425(17) . ? C3K C4K 1.36(2) . ? C4K C5K 1.40(2) . ? C5K C6K 1.377(16) . ? C1L C2L 1.3900 . ? C1L C6L 1.3900 . ? C2L C3L 1.3900 . ? C3L C4L 1.3900 . ? C4L C5L 1.3900 . ? C5L C6L 1.3900 . ? S1 O2 1.417(8) . ? S1 O3 1.421(7) . ? S1 O1 1.422(8) . ? S1 C8 1.819(16) . ? C8 F1 1.287(13) . ? C8 F2 1.305(13) . ? C8 F3 1.342(16) . ? S2 O6 1.423(9) . ? S2 O4 1.436(8) . ? S2 O5 1.446(9) . ? S2 C9 1.817(12) . ? C9 F6 1.304(11) . ? C9 F5 1.321(13) . ? C9 F4 1.336(13) . ? C7 C7 1.539(16) 2_667 ? 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 P2 Ag1 P3 118.23(9) . . ? P2 Ag1 P1 112.98(9) . . ? P3 Ag1 P1 116.96(9) . . ? P5 Ag2 P4 122.01(9) . . ? P5 Ag2 P6 109.47(9) . . ? P4 Ag2 P6 116.28(9) . . ? P5 Ag2 O1 109.4(2) . . ? P4 Ag2 O1 102.88(19) . . ? P6 Ag2 O1 91.90(19) . . ? C1B P1 C1A 103.6(5) . . ? C1B P1 C1 102.6(4) . . ? C1A P1 C1 101.8(4) . . ? C1B P1 Ag1 106.9(3) . . ? C1A P1 Ag1 117.6(4) . . ? C1 P1 Ag1 122.0(3) . . ? C1C P2 C1D 104.6(5) . . ? C1C P2 C3 103.3(4) . . ? C1D P2 C3 107.1(4) . . ? C1C P2 Ag1 123.0(3) . . ? C1D P2 Ag1 110.5(3) . . ? C3 P2 Ag1 107.3(3) . . ? C1F P3 C1E 107.6(5) . . ? C1F P3 C7 99.3(4) . . ? C1E P3 C7 104.2(5) . . ? C1F P3 Ag1 115.6(3) . . ? C1E P3 Ag1 109.8(3) . . ? C7 P3 Ag1 119.1(3) . . ? C1H P4 C1G 103.6(5) . . ? C1H P4 C2 102.7(4) . . ? C1G P4 C2 103.1(5) . . ? C1H P4 Ag2 112.4(3) . . ? C1G P4 Ag2 116.0(3) . . ? C2 P4 Ag2 117.3(3) . . ? C1I P5 C1J 105.6(5) . . ? C1I P5 C4 103.9(5) . . ? C1J P5 C4 103.0(4) . . ? C1I P5 Ag2 106.2(3) . . ? C1J P5 Ag2 116.1(3) . . ? C4 P5 Ag2 120.6(3) . . ? C1L P6 C1K 104.3(5) . . ? C1L P6 C5 106.8(6) . . ? C1K P6 C5 101.5(5) . . ? C1L P6 Ag2 111.3(3) . . ? C1K P6 Ag2 122.3(3) . . ? C5 P6 Ag2 109.5(3) . . ? C2 C1 P1 111.4(7) . . ? C1 C2 P4 112.6(6) . . ? C4 C3 P2 119.9(6) . . ? C3 C4 P5 110.0(6) . . ? C5 C5 P6 114.4(10) 2_776 . ? C6A C1A C2A 119.4(10) . . ? C6A C1A P1 123.1(8) . . ? C2A C1A P1 117.5(8) . . ? C1A C2A C3A 120.6(12) . . ? C4A C3A C2A 118.6(13) . . ? C5A C4A C3A 121.1(12) . . ? C4A C5A C6A 120.1(13) . . ? C1A C6A C5A 120.3(12) . . ? C6B C1B C2B 119.9(10) . . ? C6B C1B P1 119.4(8) . . ? C2B C1B P1 120.5(9) . . ? C1B C2B C3B 118.4(11) . . ? C4B C3B C2B 121.0(11) . . ? C5B C4B C3B 120.0(12) . . ? C4B C5B C6B 119.3(12) . . ? C1B C6B C5B 121.5(11) . . ? C6C C1C C2C 120.0(11) . . ? C6C C1C P2 117.2(8) . . ? C2C C1C P2 122.6(9) . . ? C1C C2C C3C 118.8(12) . . ? C4C C3C C2C 121.4(11) . . ? C3C C4C C5C 118.9(13) . . ? C6C C5C C4C 118.4(12) . . ? C1C C6C C5C 122.4(10) . . ? C6D C1D C2D 120.2(11) . . ? C6D C1D P2 122.2(8) . . ? C2D C1D P2 117.2(9) . . ? C1D C2D C3D 118.0(12) . . ? C4D C3D C2D 121.2(12) . . ? C5D C4D C3D 119.2(12) . . ? C4D C5D C6D 120.5(13) . . ? C1D C6D C5D 120.7(11) . . ? C6E C1E C2E 117.2(10) . . ? C6E C1E P3 119.9(8) . . ? C2E C1E P3 122.8(8) . . ? C3E C2E C1E 122.2(11) . . ? C2E C3E C4E 119.8(11) . . ? C5E C4E C3E 117.4(11) . . ? C4E C5E C6E 122.8(11) . . ? C1E C6E C5E 120.3(10) . . ? C6F C1F C2F 117.3(9) . . ? C6F C1F P3 118.4(9) . . ? C2F C1F P3 124.3(8) . . ? C1F C2F C3F 121.4(13) . . ? C4F C3F C2F 119.8(14) . . ? C5F C4F C3F 119.3(12) . . ? C4F C5F C6F 120.6(14) . . ? C1F C6F C5F 121.6(13) . . ? C2G C1G C6G 116.8(11) . . ? C2G C1G P4 123.4(9) . . ? C6G C1G P4 119.7(8) . . ? C1G C2G C3G 121.1(12) . . ? C4G C3G C2G 120.5(12) . . ? C3G C4G C5G 119.2(13) . . ? C6G C5G C4G 120.3(11) . . ? C5G C6G C1G 122.2(10) . . ? C6H C1H C2H 114.9(11) . . ? C6H C1H P4 123.0(9) . . ? C2H C1H P4 121.9(9) . . ? C3H C2H C1H 124.3(13) . . ? C2H C3H C4H 119.8(14) . . ? C5H C4H C3H 117.6(14) . . ? C4H C5H C6H 122.0(14) . . ? C1H C6H C5H 121.3(13) . . ? C6I C1I C2I 116.4(10) . . ? C6I C1I P5 118.6(8) . . ? C2I C1I P5 125.0(8) . . ? C3I C2I C1I 122.6(12) . . ? C2I C3I C4I 118.3(12) . . ? C5I C4I C3I 120.7(12) . . ? C4I C5I C6I 118.0(12) . . ? C1I C6I C5I 123.8(11) . . ? C6J C1J C2J 116.9(9) . . ? C6J C1J P5 125.1(8) . . ? C2J C1J P5 117.9(8) . . ? C3J C2J C1J 121.9(12) . . ? C4J C3J C2J 120.1(11) . . ? C3J C4J C5J 119.3(10) . . ? C4J C5J C6J 119.0(12) . . ? C1J C6J C5J 122.7(11) . . ? C2K C1K C6K 119.8(11) . . ? C2K C1K P6 116.0(9) . . ? C6K C1K P6 124.2(9) . . ? C1K C2K C3K 119.4(12) . . ? C4K C3K C2K 119.7(14) . . ? C3K C4K C5K 121.2(14) . . ? C6K C5K C4K 119.0(13) . . ? C5K C6K C1K 120.9(12) . . ? C2L C1L C6L 120.0 . . ? C2L C1L P6 122.6(7) . . ? C6L C1L P6 117.0(7) . . ? C3L C2L C1L 120.0 . . ? C4L C3L C2L 120.0 . . ? C3L C4L C5L 120.0 . . ? C4L C5L C6L 120.0 . . ? C5L C6L C1L 120.0 . . ? O2 S1 O3 116.8(6) . . ? O2 S1 O1 113.3(5) . . ? O3 S1 O1 115.1(5) . . ? O2 S1 C8 103.1(7) . . ? O3 S1 C8 103.6(6) . . ? O1 S1 C8 102.3(6) . . ? S1 O1 Ag2 126.9(5) . . ? F1 C8 F2 109.1(10) . . ? F1 C8 F3 105.9(14) . . ? F2 C8 F3 105.7(12) . . ? F1 C8 S1 113.4(11) . . ? F2 C8 S1 111.3(12) . . ? F3 C8 S1 111.0(8) . . ? O6 S2 O4 115.8(6) . . ? O6 S2 O5 116.2(6) . . ? O4 S2 O5 113.6(6) . . ? O6 S2 C9 103.3(6) . . ? O4 S2 C9 103.2(5) . . ? O5 S2 C9 102.0(6) . . ? F6 C9 F5 108.1(11) . . ? F6 C9 F4 107.0(10) . . ? F5 C9 F4 107.6(9) . . ? F6 C9 S2 112.0(8) . . ? F5 C9 S2 111.6(8) . . ? F4 C9 S2 110.3(9) . . ? C7 C7 P3 111.9(8) 2_667 . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 1.021 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.119 # Attachment 'Complex_6.cif' data_6159 _database_code_depnum_ccdc_archive 'CCDC 647362' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C94 H90 Ag3 Cl9 P7' _chemical_formula_weight 2079.11 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' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.6609(12) _cell_length_b 17.1020(14) _cell_length_c 19.2916(15) _cell_angle_alpha 100.800(2) _cell_angle_beta 92.932(2) _cell_angle_gamma 93.317(2) _cell_volume 4733.9(7) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 1099 _cell_measurement_theta_min 2.16 _cell_measurement_theta_max 15.69 _exptl_crystal_description Block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas 0 _exptl_crystal_density_diffrn 1.459 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2106 _exptl_absorpt_coefficient_mu 1.030 _exptl_absorpt_correction_type 'Sadabs, (Sheldrick 2001)' _exptl_absorpt_correction_T_min 0.7474 _exptl_absorpt_correction_T_max 0.9040 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 47191 _diffrn_reflns_av_R_equivalents 0.1623 _diffrn_reflns_av_sigmaI/netI 0.1801 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.08 _diffrn_reflns_theta_max 24.00 _reflns_number_total 14857 _reflns_number_gt 8344 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _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. ; _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^)+(0.0868P)^2^+14.7700P] 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 14857 _refine_ls_number_parameters 1006 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1972 _refine_ls_R_factor_gt 0.1148 _refine_ls_wR_factor_ref 0.2556 _refine_ls_wR_factor_gt 0.2202 _refine_ls_goodness_of_fit_ref 1.093 _refine_ls_restrained_S_all 1.094 _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 0.20956(6) 0.03894(6) 0.01410(6) 0.0315(3) Uani 1 1 d . . . Ag2 Ag 0.64716(8) 0.54946(7) 0.36355(6) 0.0472(3) Uani 1 1 d . . . Ag3 Ag 0.87557(8) 0.57128(7) 0.35588(6) 0.0484(4) Uani 1 1 d . . . P1 P 0.1103(2) 0.1195(2) 0.09603(19) 0.0314(9) Uani 1 1 d . . . P2 P 0.1731(2) -0.1068(2) 0.00243(19) 0.0301(9) Uani 1 1 d . . . P3 P 0.3786(2) 0.0721(2) 0.0350(2) 0.0359(9) Uani 1 1 d . . . P4 P 0.5695(3) 0.4390(2) 0.4058(2) 0.0407(10) Uani 1 1 d . . . P5 P 0.6033(3) 0.6440(2) 0.2895(2) 0.0464(11) Uani 1 1 d . . . P7 P 1.0076(3) 0.5053(2) 0.3864(2) 0.0413(10) Uani 1 1 d . . . P6 P 0.8793(3) 0.7003(2) 0.3157(2) 0.0442(10) Uani 1 1 d . . . Cl1 Cl 0.1519(3) 0.0718(2) -0.1076(2) 0.0549(11) Uani 1 1 d . . . Cl2 Cl 0.7665(3) 0.6131(3) 0.4650(2) 0.0602(12) Uani 1 1 d . . . Cl3 Cl 0.7582(3) 0.4818(2) 0.2633(2) 0.0545(11) Uani 1 1 d . . . C1 C -0.0159(8) 0.1055(8) 0.0784(7) 0.036(4) Uani 1 1 d . . . H1A H -0.0348 0.0486 0.0725 0.044 Uiso 1 1 calc R . . H1B H -0.0453 0.1338 0.1193 0.044 Uiso 1 1 calc R . . C2 C 0.0491(8) -0.1358(8) -0.0125(7) 0.033(3) Uani 1 1 d . . . H2A H 0.0383 -0.1939 -0.0197 0.040 Uiso 1 1 calc R . . H2B H 0.0165 -0.1117 0.0284 0.040 Uiso 1 1 calc R . . C3 C 0.4476(8) -0.0070(8) -0.0075(9) 0.049(4) Uani 1 1 d . . . H3A H 0.4277 -0.0566 0.0074 0.059 Uiso 1 1 calc R . . H3B H 0.4342 -0.0149 -0.0587 0.059 Uiso 1 1 calc R . . C4 C 0.5309(10) 0.4642(9) 0.4965(7) 0.051(4) Uani 1 1 d . . . H4A H 0.4965 0.4178 0.5079 0.061 Uiso 1 1 calc R . . H4B H 0.5842 0.4778 0.5303 0.061 Uiso 1 1 calc R . . C5 C 0.6993(10) 0.6901(10) 0.2523(8) 0.056(4) Uani 1 1 d . . . H5A H 0.7321 0.6482 0.2242 0.067 Uiso 1 1 calc R . . H5B H 0.6759 0.7238 0.2206 0.067 Uiso 1 1 calc R . . C6 C 0.7679(10) 0.7419(9) 0.3099(7) 0.054(4) Uani 1 1 d . . . H6A H 0.7412 0.7470 0.3560 0.065 Uiso 1 1 calc R . . H6B H 0.7765 0.7955 0.2992 0.065 Uiso 1 1 calc R . . C7 C 1.0375(9) 0.5197(8) 0.4812(7) 0.040(4) Uani 1 1 d . . . H7A H 1.0958 0.4963 0.4891 0.047 Uiso 1 1 calc R . . H7B H 1.0452 0.5769 0.5013 0.047 Uiso 1 1 calc R . . C1A C 0.1313(8) 0.2274(7) 0.1073(7) 0.029(3) Uani 1 1 d U . . C2A C 0.1929(10) 0.2581(9) 0.0652(8) 0.052(4) Uani 1 1 d U . . H2A1 H 0.2256 0.2227 0.0342 0.063 Uiso 1 1 calc R . . C3A C 0.2072(13) 0.3380(11) 0.0676(10) 0.078(6) Uani 1 1 d . . . H3A1 H 0.2489 0.3570 0.0381 0.093 Uiso 1 1 calc R . . C4A C 0.1616(14) 0.3895(9) 0.1121(10) 0.068(5) Uani 1 1 d . . . H4A1 H 0.1715 0.4447 0.1141 0.082 Uiso 1 1 calc R . . C5A C 0.1000(13) 0.3613(10) 0.1551(9) 0.065(5) Uani 1 1 d . . . H5A1 H 0.0681 0.3976 0.1860 0.078 Uiso 1 1 calc R . . C6A C 0.0848(10) 0.2796(9) 0.1530(8) 0.053(4) Uani 1 1 d U . . H6A1 H 0.0432 0.2606 0.1825 0.064 Uiso 1 1 calc R . . C1B C 0.1210(8) 0.1003(7) 0.1853(7) 0.028(3) Uani 1 1 d . . . C2B C 0.1966(10) 0.1321(9) 0.2293(8) 0.047(4) Uani 1 1 d . . . H2B1 H 0.2383 0.1684 0.2143 0.056 Uiso 1 1 calc R . . C3B C 0.2126(11) 0.1120(10) 0.2947(9) 0.058(5) Uani 1 1 d . . . H3B1 H 0.2655 0.1342 0.3227 0.070 Uiso 1 1 calc R . . C4B C 0.1535(13) 0.0607(11) 0.3197(9) 0.064(5) Uani 1 1 d . . . H4B1 H 0.1639 0.0482 0.3647 0.077 Uiso 1 1 calc R . . C5B C 0.0768(12) 0.0276(9) 0.2754(10) 0.061(5) Uani 1 1 d . . . H5B1 H 0.0351 -0.0078 0.2916 0.073 Uiso 1 1 calc R . . C6B C 0.0602(10) 0.0448(9) 0.2095(8) 0.047(4) Uani 1 1 d . . . H6B1 H 0.0090 0.0201 0.1806 0.056 Uiso 1 1 calc R . . C1C C 0.2077(9) -0.1493(7) 0.0778(7) 0.031(3) Uani 1 1 d . . . C2C C 0.1638(14) -0.1349(11) 0.1390(10) 0.082(6) Uani 1 1 d . . . H2C H 0.1107 -0.1065 0.1395 0.098 Uiso 1 1 calc R . . C3C C 0.1933(14) -0.1598(13) 0.2010(10) 0.082(6) Uani 1 1 d . . . H3C H 0.1600 -0.1493 0.2417 0.098 Uiso 1 1 calc R . . C4C C 0.2681(17) -0.1981(13) 0.2010(11) 0.098(7) Uani 1 1 d . . . H4C H 0.2882 -0.2162 0.2419 0.117 Uiso 1 1 calc R . . C5C C 0.3177(13) -0.2120(13) 0.1416(11) 0.091(7) Uani 1 1 d . . . H5C H 0.3720 -0.2384 0.1427 0.109 Uiso 1 1 calc R . . C6C C 0.2887(12) -0.1876(12) 0.0810(10) 0.080(6) Uani 1 1 d . . . H6C H 0.3237 -0.1967 0.0411 0.096 Uiso 1 1 calc R . . C1D C 0.2223(8) -0.1682(8) -0.0741(7) 0.036(4) Uani 1 1 d . . . C2D C 0.2687(9) -0.1315(9) -0.1188(7) 0.042(4) Uani 1 1 d . . . H2D H 0.2773 -0.0756 -0.1104 0.050 Uiso 1 1 calc R . . C3D C 0.3041(11) -0.1778(11) -0.1781(8) 0.056(5) Uani 1 1 d . . . H3D H 0.3351 -0.1530 -0.2105 0.068 Uiso 1 1 calc R . . C4D C 0.2934(12) -0.2578(12) -0.1880(9) 0.067(5) Uani 1 1 d . . . H4D H 0.3188 -0.2887 -0.2269 0.080 Uiso 1 1 calc R . . C5D C 0.2476(13) -0.2942(10) -0.1438(11) 0.075(6) Uani 1 1 d . . . H5D H 0.2409 -0.3503 -0.1527 0.090 Uiso 1 1 calc R . . C6D C 0.2092(11) -0.2512(9) -0.0845(8) 0.056(4) Uani 1 1 d . . . H6D H 0.1764 -0.2768 -0.0535 0.068 Uiso 1 1 calc R . . C1E C 0.4142(9) 0.0821(9) 0.1283(8) 0.044(4) Uani 1 1 d . . . C2E C 0.4272(11) 0.1548(10) 0.1742(9) 0.059(5) Uani 1 1 d . . . H2E H 0.4211 0.2020 0.1565 0.071 Uiso 1 1 calc R . . C3E C 0.4491(12) 0.1598(13) 0.2457(10) 0.075(6) Uani 1 1 d . . . H3E H 0.4588 0.2097 0.2762 0.090 Uiso 1 1 calc R . . C4E C 0.4561(16) 0.0924(17) 0.2704(13) 0.105(8) Uani 1 1 d . . . H4E H 0.4716 0.0958 0.3189 0.126 Uiso 1 1 calc R . . C5E C 0.441(2) 0.0161(18) 0.2269(17) 0.159(13) Uani 1 1 d . . . H5E H 0.4454 -0.0309 0.2451 0.191 Uiso 1 1 calc R . . C6E C 0.4204(16) 0.0145(12) 0.1550(11) 0.104(8) Uani 1 1 d . . . H6E H 0.4102 -0.0351 0.1241 0.125 Uiso 1 1 calc R . . C1F C 0.4226(8) 0.1619(7) 0.0068(7) 0.029(3) Uani 1 1 d . . . C2F C 0.5028(9) 0.2059(7) 0.0363(8) 0.042(4) Uani 1 1 d . . . H2F H 0.5389 0.1875 0.0709 0.051 Uiso 1 1 calc R . . C3F C 0.5293(11) 0.2747(10) 0.0159(10) 0.061(5) Uani 1 1 d . . . H3F H 0.5816 0.3052 0.0385 0.073 Uiso 1 1 calc R . . C4F C 0.4819(13) 0.3003(11) -0.0366(10) 0.070(6) Uani 1 1 d . . . H4F H 0.5031 0.3470 -0.0514 0.084 Uiso 1 1 calc R . . C5F C 0.4012(13) 0.2579(10) -0.0691(9) 0.069(5) Uani 1 1 d . . . H5F H 0.3670 0.2756 -0.1050 0.083 Uiso 1 1 calc R . . C6F C 0.3745(10) 0.1892(8) -0.0458(7) 0.044(4) Uani 1 1 d . . . H6F H 0.3209 0.1596 -0.0670 0.053 Uiso 1 1 calc R . . C1G C 0.4677(9) 0.3972(7) 0.3494(9) 0.040(4) Uani 1 1 d . . . C2G C 0.4717(12) 0.3970(9) 0.2778(9) 0.057(4) Uani 1 1 d . . . H2G H 0.5254 0.4173 0.2610 0.069 Uiso 1 1 calc R . . C3G C 0.3985(13) 0.3676(10) 0.2306(11) 0.081(7) Uani 1 1 d . . . H3G H 0.4019 0.3678 0.1821 0.097 Uiso 1 1 calc R . . C4G C 0.3213(15) 0.3385(11) 0.2557(14) 0.088(7) Uani 1 1 d . . . H4G H 0.2707 0.3191 0.2240 0.106 Uiso 1 1 calc R . . C5G C 0.3154(11) 0.3366(10) 0.3245(13) 0.074(6) Uani 1 1 d . . . H5G H 0.2613 0.3152 0.3400 0.089 Uiso 1 1 calc R . . C6G C 0.3891(9) 0.3661(8) 0.3737(8) 0.047(4) Uani 1 1 d . . . H6G H 0.3849 0.3648 0.4219 0.056 Uiso 1 1 calc R . . C1H C 0.6349(11) 0.3546(9) 0.4117(7) 0.045(4) Uani 1 1 d . . . C2H C 0.5984(11) 0.2771(11) 0.3999(11) 0.084(7) Uani 1 1 d . . . H2H H 0.5358 0.2659 0.3865 0.100 Uiso 1 1 calc R . . C3H C 0.6526(15) 0.2151(11) 0.4076(11) 0.095(7) Uani 1 1 d . . . H3H H 0.6249 0.1631 0.4018 0.114 Uiso 1 1 calc R . . C4H C 0.7432(13) 0.2267(11) 0.4230(10) 0.070(5) Uani 1 1 d . . . H4H H 0.7797 0.1841 0.4267 0.084 Uiso 1 1 calc R . . C5H C 0.7789(13) 0.3017(13) 0.4328(10) 0.081(6) Uani 1 1 d . . . H5H H 0.8421 0.3115 0.4441 0.097 Uiso 1 1 calc R . . C6H C 0.7275(11) 0.3659(11) 0.4270(10) 0.070(5) Uani 1 1 d . . . H6H H 0.7564 0.4175 0.4337 0.084 Uiso 1 1 calc R . . C1I C 0.5342(11) 0.5958(9) 0.2101(8) 0.047(4) Uani 1 1 d . . . C2I C 0.5695(13) 0.5356(10) 0.1635(9) 0.070(5) Uani 1 1 d . . . H2I H 0.6308 0.5238 0.1701 0.084 Uiso 1 1 calc R . . C3I C 0.5157(19) 0.4931(12) 0.1078(11) 0.110(9) Uani 1 1 d . . . H3I H 0.5410 0.4516 0.0774 0.132 Uiso 1 1 calc R . . C4I C 0.4276(19) 0.5080(16) 0.0943(12) 0.106(9) Uani 1 1 d . . . H4I H 0.3923 0.4776 0.0554 0.128 Uiso 1 1 calc R . . C5I C 0.3913(14) 0.5686(16) 0.1387(12) 0.098(8) Uani 1 1 d . . . H5I H 0.3302 0.5802 0.1307 0.118 Uiso 1 1 calc R . . C6I C 0.4454(11) 0.6132(13) 0.1962(9) 0.076(6) Uani 1 1 d . . . H6I H 0.4207 0.6558 0.2257 0.092 Uiso 1 1 calc R . . C1J C 0.5398(9) 0.7292(8) 0.3289(8) 0.066(5) Uani 1 1 d G . . C2J C 0.4915(12) 0.7228(10) 0.3879(9) 0.133(10) Uani 1 1 d G . . H2J H 0.4923 0.6761 0.4069 0.159 Uiso 1 1 calc R . . C3J C 0.4420(13) 0.7856(15) 0.4190(9) 0.198(17) Uani 1 1 d G . . H3J H 0.4094 0.7814 0.4590 0.237 Uiso 1 1 calc R . . C4J C 0.4408(14) 0.8548(11) 0.3910(13) 0.174(16) Uani 1 1 d G . . H4J H 0.4074 0.8973 0.4120 0.209 Uiso 1 1 calc R . . C5J C 0.4891(16) 0.8611(8) 0.3319(13) 0.25(2) Uani 1 1 d G . . H5J H 0.4883 0.9079 0.3129 0.299 Uiso 1 1 calc R . . C6J C 0.5386(13) 0.7983(10) 0.3008(9) 0.161(12) Uani 1 1 d G . . H6J H 0.5712 0.8026 0.2609 0.193 Uiso 1 1 calc R . . C1K C 0.9262(10) 0.6988(9) 0.2298(8) 0.045(4) Uani 1 1 d . . . C2K C 0.9947(14) 0.6461(10) 0.2095(10) 0.076(6) Uani 1 1 d . . . H2K H 1.0136 0.6120 0.2396 0.091 Uiso 1 1 calc R . . C3K C 1.0347(16) 0.6440(13) 0.1454(11) 0.098(8) Uani 1 1 d . . . H3K H 1.0833 0.6116 0.1337 0.117 Uiso 1 1 calc R . . C4K C 1.0023(16) 0.6899(12) 0.0993(10) 0.089(7) Uani 1 1 d . . . H4K H 1.0238 0.6852 0.0537 0.107 Uiso 1 1 calc R . . C5K C 0.9395(14) 0.7416(11) 0.1208(10) 0.079(6) Uani 1 1 d . . . H5K H 0.9216 0.7754 0.0901 0.095 Uiso 1 1 calc R . . C6K C 0.8984(12) 0.7488(10) 0.1854(8) 0.060(5) Uani 1 1 d . . . H6K H 0.8542 0.7858 0.1980 0.072 Uiso 1 1 calc R . . C1L C 0.9466(10) 0.7819(9) 0.3766(9) 0.053(4) Uani 1 1 d . . . C2L C 0.9338(13) 0.7909(11) 0.4463(9) 0.074(6) Uani 1 1 d . . . H2L H 0.8873 0.7600 0.4625 0.089 Uiso 1 1 calc R . . C3L C 0.9905(15) 0.8468(13) 0.4944(11) 0.111(9) Uani 1 1 d . . . H3L H 0.9863 0.8486 0.5431 0.133 Uiso 1 1 calc R . . C4L C 1.0495(17) 0.8970(11) 0.4731(10) 0.105(9) Uani 1 1 d . . . H4L H 1.0797 0.9398 0.5054 0.125 Uiso 1 1 calc R . . C5L C 1.0653(16) 0.8853(12) 0.4048(12) 0.114(9) Uani 1 1 d . . . H5L H 1.1128 0.9165 0.3900 0.137 Uiso 1 1 calc R . . C6L C 1.0132(14) 0.8278(11) 0.3536(11) 0.091(7) Uani 1 1 d . . . H6L H 1.0241 0.8216 0.3053 0.109 Uiso 1 1 calc R . . C1M C 1.0076(9) 0.3985(8) 0.3581(6) 0.032(3) Uani 1 1 d . . . C2M C 0.9382(9) 0.3605(9) 0.3117(8) 0.048(4) Uani 1 1 d . . . H2M H 0.8938 0.3897 0.2929 0.058 Uiso 1 1 calc R . . C3M C 0.9347(11) 0.2756(10) 0.2926(9) 0.059(5) Uani 1 1 d . . . H3M H 0.8895 0.2490 0.2587 0.071 Uiso 1 1 calc R . . C4M C 0.9953(13) 0.2325(10) 0.3222(9) 0.060(5) Uani 1 1 d . . . H4M H 0.9907 0.1765 0.3101 0.072 Uiso 1 1 calc R . . C5M C 1.0628(10) 0.2710(10) 0.3698(9) 0.057(5) Uani 1 1 d . . . H5M H 1.1047 0.2418 0.3912 0.069 Uiso 1 1 calc R . . C6M C 1.0690(9) 0.3529(8) 0.3860(7) 0.035(3) Uani 1 1 d . . . H6M H 1.1171 0.3789 0.4174 0.042 Uiso 1 1 calc R . . C1N C 1.1136(10) 0.5501(8) 0.3595(9) 0.050(4) Uani 1 1 d . . . C2N C 1.1796(11) 0.5076(10) 0.3249(10) 0.069(5) Uani 1 1 d . . . H2N H 1.1719 0.4517 0.3134 0.082 Uiso 1 1 calc R . . C3N C 1.2553(16) 0.5456(12) 0.3074(13) 0.118(9) Uani 1 1 d . . . H3N H 1.2993 0.5148 0.2836 0.142 Uiso 1 1 calc R . . C4N C 1.2714(19) 0.6248(15) 0.3220(15) 0.160(14) Uani 1 1 d . . . H4N H 1.3237 0.6496 0.3068 0.192 Uiso 1 1 calc R . . C5N C 1.2082(16) 0.6691(12) 0.3603(11) 0.102(8) Uani 1 1 d . . . H5N H 1.2194 0.7247 0.3743 0.123 Uiso 1 1 calc R . . C6N C 1.1292(12) 0.6325(10) 0.3781(10) 0.071(5) Uani 1 1 d . . . H6N H 1.0857 0.6632 0.4027 0.085 Uiso 1 1 calc R . . C1S C 0.8411(11) 0.5106(12) 0.0900(11) 0.114(8) Uani 1 1 d D . . H1S1 H 0.8219 0.5131 0.1382 0.137 Uiso 1 1 calc R . . H1S2 H 0.8600 0.5647 0.0837 0.137 Uiso 1 1 calc R . . C2S C 0.7864(11) 0.0204(16) 0.2714(12) 0.141(11) Uani 1 1 d D . . H2S1 H 0.8179 0.0013 0.2285 0.169 Uiso 1 1 calc R . . H2S2 H 0.7866 0.0787 0.2785 0.169 Uiso 1 1 calc R . . Cl1S Cl 0.7536(7) 0.4683(7) 0.0284(5) 0.248(6) Uani 1 1 d D . . Cl2S Cl 0.9298(6) 0.4470(5) 0.0729(7) 0.215(5) Uani 1 1 d D . . Cl3S Cl 0.6754(7) -0.0213(9) 0.2632(8) 0.279(7) Uani 1 1 d D . . Cl4S Cl 0.8397(7) -0.0067(7) 0.3414(5) 0.201(4) Uani 1 1 d D . . Cl6 Cl 0.672(2) 0.9813(15) 0.5148(14) 0.63(2) Uani 1 1 d D . . Cl5 Cl 0.6714(15) 0.8320(12) 0.5200(9) 0.444(14) Uani 1 1 d D . . C3S C 0.723(2) 0.9021(14) 0.4743(15) 0.192(17) Uani 1 1 d D . . H3S1 H 0.7901 0.9081 0.4830 0.230 Uiso 1 1 calc R . . H3S2 H 0.7073 0.8894 0.4233 0.230 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0207(5) 0.0296(6) 0.0396(7) -0.0039(5) 0.0013(5) -0.0028(4) Ag2 0.0421(7) 0.0510(8) 0.0462(8) 0.0074(6) -0.0040(6) -0.0030(6) Ag3 0.0482(7) 0.0428(7) 0.0532(8) 0.0090(6) -0.0004(6) -0.0017(6) P1 0.0195(18) 0.032(2) 0.038(2) -0.0026(17) -0.0016(16) -0.0048(15) P2 0.0133(17) 0.032(2) 0.042(2) -0.0006(17) 0.0002(16) -0.0004(15) P3 0.0184(18) 0.031(2) 0.054(3) -0.0019(18) 0.0031(17) 0.0016(15) P4 0.034(2) 0.047(2) 0.034(2) -0.0073(18) -0.0032(18) -0.0059(18) P5 0.043(2) 0.053(3) 0.041(2) 0.006(2) -0.005(2) 0.002(2) P7 0.044(2) 0.043(2) 0.037(2) 0.0043(19) 0.0084(19) 0.0038(19) P6 0.048(2) 0.044(2) 0.038(2) 0.0051(19) -0.0027(19) -0.002(2) Cl1 0.056(3) 0.058(3) 0.047(2) 0.007(2) -0.011(2) -0.006(2) Cl2 0.043(2) 0.089(3) 0.042(2) 0.002(2) -0.0059(19) -0.010(2) Cl3 0.053(2) 0.050(2) 0.053(3) -0.007(2) -0.003(2) 0.0096(19) C1 0.013(7) 0.042(9) 0.051(9) 0.001(7) -0.001(6) 0.005(6) C2 0.013(7) 0.033(8) 0.047(9) -0.009(7) 0.006(6) 0.002(6) C3 0.021(8) 0.027(8) 0.089(12) -0.013(8) -0.006(8) 0.003(6) C4 0.052(10) 0.065(11) 0.030(9) -0.009(8) 0.008(8) 0.003(8) C5 0.045(10) 0.065(11) 0.055(11) 0.015(9) -0.010(8) -0.018(8) C6 0.071(12) 0.059(11) 0.028(9) 0.000(8) -0.014(8) 0.007(9) C7 0.034(8) 0.039(9) 0.044(9) 0.001(7) 0.010(7) 0.006(7) C1A 0.014(5) 0.028(6) 0.039(7) -0.006(5) -0.014(5) -0.002(5) C2A 0.044(7) 0.048(8) 0.062(8) 0.001(6) 0.013(7) -0.002(6) C3A 0.091(15) 0.062(13) 0.075(14) 0.005(11) 0.027(12) -0.024(11) C4A 0.103(15) 0.022(9) 0.075(14) 0.007(9) -0.028(12) -0.001(10) C5A 0.092(14) 0.041(11) 0.061(12) 0.006(9) 0.015(11) 0.010(10) C6A 0.050(7) 0.050(8) 0.057(8) 0.001(6) 0.005(6) 0.002(6) C1B 0.015(7) 0.030(8) 0.035(8) 0.000(6) 0.003(6) 0.006(6) C2B 0.040(9) 0.046(10) 0.052(11) 0.002(8) 0.000(8) 0.004(7) C3B 0.037(10) 0.080(13) 0.056(12) 0.008(10) -0.001(9) 0.010(9) C4B 0.081(14) 0.076(13) 0.034(10) 0.007(9) 0.000(10) 0.023(11) C5B 0.062(12) 0.048(11) 0.081(14) 0.032(10) 0.018(11) 0.011(9) C6B 0.037(9) 0.047(10) 0.054(11) 0.010(8) -0.009(8) -0.003(7) C1C 0.028(8) 0.016(7) 0.048(9) -0.001(6) 0.007(7) 0.003(6) C2C 0.093(15) 0.091(15) 0.068(14) 0.021(12) 0.009(12) 0.048(12) C3C 0.080(14) 0.121(18) 0.050(12) 0.020(12) 0.018(11) 0.032(13) C4C 0.13(2) 0.120(19) 0.059(14) 0.042(13) 0.008(14) 0.055(16) C5C 0.063(13) 0.13(2) 0.081(16) 0.031(14) -0.013(12) 0.029(13) C6C 0.064(13) 0.114(17) 0.076(14) 0.043(13) 0.006(11) 0.039(12) C1D 0.020(7) 0.037(9) 0.044(9) -0.010(7) -0.011(7) 0.001(6) C2D 0.037(9) 0.043(9) 0.039(9) -0.004(8) -0.003(7) -0.003(7) C3D 0.054(11) 0.079(13) 0.030(9) 0.000(9) -0.005(8) -0.003(9) C4D 0.061(12) 0.079(15) 0.048(12) -0.026(11) 0.004(9) 0.028(11) C5D 0.089(15) 0.041(11) 0.091(16) -0.001(11) 0.012(13) 0.022(10) C6D 0.068(11) 0.049(11) 0.046(10) -0.005(8) 0.018(9) -0.011(9) C1E 0.028(8) 0.047(10) 0.062(11) 0.025(9) 0.004(8) -0.005(7) C2E 0.055(11) 0.058(12) 0.060(12) 0.002(9) 0.001(9) -0.005(9) C3E 0.055(12) 0.093(16) 0.065(14) -0.016(12) -0.005(10) 0.009(11) C4E 0.12(2) 0.12(2) 0.086(18) 0.037(17) -0.009(15) -0.013(18) C5E 0.23(4) 0.11(2) 0.15(3) 0.09(2) -0.05(3) -0.03(2) C6E 0.15(2) 0.072(15) 0.088(17) 0.040(13) -0.059(15) -0.016(14) C1F 0.023(7) 0.020(7) 0.049(9) 0.006(6) 0.021(7) 0.010(6) C2F 0.042(9) 0.015(7) 0.069(11) 0.003(7) 0.013(8) 0.001(7) C3F 0.050(11) 0.052(12) 0.077(14) 0.001(10) 0.008(10) 0.005(9) C4F 0.084(14) 0.062(12) 0.061(13) 0.007(10) 0.041(11) -0.028(11) C5F 0.092(15) 0.065(13) 0.060(12) 0.034(10) 0.005(11) 0.014(11) C6F 0.058(10) 0.037(9) 0.037(9) 0.009(7) 0.004(8) -0.005(8) C1G 0.021(8) 0.019(7) 0.075(12) -0.003(7) 0.013(8) 0.004(6) C2G 0.071(12) 0.040(10) 0.062(12) 0.014(9) -0.001(10) 0.001(9) C3G 0.068(13) 0.050(11) 0.109(17) -0.002(11) -0.062(13) -0.014(10) C4G 0.073(16) 0.053(13) 0.12(2) -0.001(14) -0.053(15) -0.003(11) C5G 0.036(10) 0.042(11) 0.13(2) -0.002(12) 0.001(12) -0.010(8) C6G 0.020(8) 0.057(10) 0.053(10) -0.016(8) 0.003(7) 0.000(7) C1H 0.061(11) 0.052(10) 0.020(8) 0.007(7) -0.004(7) -0.005(8) C2H 0.035(10) 0.058(12) 0.141(19) -0.024(12) 0.004(11) 0.000(9) C3H 0.102(18) 0.047(12) 0.124(19) 0.010(12) -0.052(15) -0.006(12) C4H 0.062(13) 0.057(13) 0.090(15) 0.003(11) 0.006(11) 0.014(10) C5H 0.049(12) 0.094(17) 0.103(17) 0.024(14) -0.004(11) 0.022(12) C6H 0.050(11) 0.059(12) 0.093(15) 0.005(10) -0.019(10) -0.001(9) C1I 0.053(10) 0.052(10) 0.034(9) 0.017(8) -0.016(8) -0.021(8) C2I 0.075(13) 0.058(12) 0.066(13) -0.004(10) -0.040(11) 0.009(10) C3I 0.17(3) 0.067(14) 0.083(17) 0.018(12) -0.070(17) 0.000(16) C4I 0.13(2) 0.12(2) 0.061(16) 0.042(15) -0.037(16) -0.073(18) C5I 0.058(13) 0.16(2) 0.071(16) 0.025(16) -0.013(12) -0.032(15) C6I 0.037(10) 0.146(19) 0.040(11) 0.009(11) -0.006(8) -0.013(11) C1J 0.065(12) 0.052(11) 0.080(14) 0.022(10) -0.034(11) -0.004(9) C2J 0.20(3) 0.13(2) 0.092(19) 0.054(17) 0.05(2) 0.05(2) C3J 0.18(3) 0.24(4) 0.16(3) -0.03(3) 0.08(2) 0.14(3) C4J 0.16(3) 0.13(3) 0.22(4) -0.02(3) -0.01(3) 0.08(2) C5J 0.34(6) 0.15(3) 0.26(5) 0.01(3) -0.02(4) 0.17(4) C6J 0.20(3) 0.11(2) 0.18(3) 0.05(2) 0.01(2) 0.09(2) C1K 0.046(9) 0.046(10) 0.042(9) 0.012(8) -0.004(8) -0.006(8) C2K 0.117(17) 0.040(10) 0.072(14) 0.010(9) 0.014(12) 0.025(11) C3K 0.13(2) 0.092(17) 0.072(15) -0.001(13) 0.067(15) 0.006(14) C4K 0.14(2) 0.082(15) 0.057(13) 0.033(12) 0.045(14) 0.023(15) C5K 0.110(17) 0.063(13) 0.069(14) 0.019(11) 0.016(13) 0.009(12) C6K 0.069(12) 0.066(12) 0.048(11) 0.017(9) 0.016(9) 0.006(9) C1L 0.045(10) 0.048(10) 0.055(11) -0.013(8) 0.000(8) -0.022(8) C2L 0.096(15) 0.074(13) 0.051(12) 0.012(10) 0.012(11) -0.021(11) C3L 0.13(2) 0.117(19) 0.061(14) -0.015(13) 0.018(13) -0.083(16) C4L 0.19(2) 0.071(14) 0.045(13) 0.016(11) -0.040(14) -0.068(15) C5L 0.16(2) 0.090(16) 0.079(16) 0.024(13) -0.011(16) -0.089(16) C6L 0.096(16) 0.085(15) 0.086(15) 0.012(12) 0.022(13) -0.045(13) C1M 0.029(8) 0.052(9) 0.018(7) 0.017(7) 0.002(6) 0.004(7) C2M 0.030(8) 0.054(11) 0.060(11) 0.004(9) 0.005(8) 0.012(7) C3M 0.048(10) 0.061(12) 0.056(11) -0.016(9) 0.003(9) -0.015(9) C4M 0.073(13) 0.051(11) 0.060(12) 0.011(9) 0.022(10) 0.017(10) C5M 0.030(9) 0.071(13) 0.069(12) 0.006(10) 0.001(9) 0.016(8) C6M 0.047(9) 0.033(8) 0.025(8) 0.002(7) 0.008(7) -0.003(7) C1N 0.049(10) 0.020(8) 0.083(12) 0.008(8) 0.030(9) -0.005(7) C2N 0.058(11) 0.043(10) 0.100(15) -0.004(10) 0.040(11) -0.007(9) C3N 0.12(2) 0.054(14) 0.18(3) -0.005(15) 0.093(18) 0.005(13) C4N 0.20(3) 0.10(2) 0.22(3) 0.06(2) 0.19(3) 0.050(19) C5N 0.13(2) 0.055(13) 0.117(19) 0.006(12) 0.041(16) -0.038(13) C6N 0.066(12) 0.062(12) 0.087(14) 0.016(10) 0.042(11) -0.003(10) C1S 0.075(15) 0.119(19) 0.14(2) -0.007(16) -0.006(15) 0.006(14) C2S 0.089(18) 0.22(3) 0.14(2) 0.09(2) 0.026(17) 0.07(2) Cl1S 0.224(10) 0.318(14) 0.213(10) 0.164(10) -0.131(9) -0.122(10) Cl2S 0.151(8) 0.129(7) 0.344(15) -0.022(8) 0.068(9) 0.002(6) Cl3S 0.134(8) 0.367(18) 0.329(17) 0.055(14) 0.042(10) -0.018(10) Cl4S 0.201(10) 0.271(12) 0.128(7) 0.022(7) 0.020(7) 0.020(9) Cl6 0.78(5) 0.47(3) 0.51(4) -0.24(3) -0.17(4) 0.30(4) Cl5 0.59(3) 0.40(2) 0.30(2) 0.088(19) -0.27(2) -0.10(2) C3S 0.34(5) 0.13(2) 0.13(3) 0.01(2) 0.13(3) 0.07(3) _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 2.483(4) . ? Ag1 P2 2.484(4) . ? Ag1 P3 2.505(3) . ? Ag1 Cl1 2.624(4) . ? Ag2 P4 2.441(4) . ? Ag2 P5 2.441(4) . ? Ag2 Cl2 2.590(4) . ? Ag2 Cl3 2.726(4) . ? Ag2 Ag3 3.3618(16) . ? Ag3 P7 2.398(4) . ? Ag3 P6 2.471(4) . ? Ag3 Cl3 2.617(4) . ? Ag3 Cl2 2.724(4) . ? P1 C1B 1.814(13) . ? P1 C1A 1.823(12) . ? P1 C1 1.857(12) . ? P2 C1C 1.808(14) . ? P2 C1D 1.849(14) . ? P2 C2 1.850(11) . ? P3 C1F 1.817(13) . ? P3 C1E 1.823(16) . ? P3 C3 1.831(13) . ? P4 C1H 1.795(16) . ? P4 C1G 1.827(14) . ? P4 C4 1.849(14) . ? P5 C5 1.817(15) . ? P5 C1I 1.823(14) . ? P5 C1J 1.839(12) . ? P7 C1M 1.806(14) . ? P7 C7 1.827(14) . ? P7 C1N 1.835(14) . ? P6 C1K 1.822(15) . ? P6 C6 1.826(15) . ? P6 C1L 1.846(14) . ? C1 C2 1.528(18) 2 ? C2 C1 1.528(18) 2 ? C3 C3 1.55(2) 2_655 ? C4 C4 1.56(3) 2_666 ? C5 C6 1.563(19) . ? C7 C7 1.54(2) 2_766 ? C1A C6A 1.369(18) . ? C1A C2A 1.389(18) . ? C2A C3A 1.36(2) . ? C3A C4A 1.34(2) . ? C4A C5A 1.38(2) . ? C5A C6A 1.40(2) . ? C1B C2B 1.379(18) . ? C1B C6B 1.424(18) . ? C2B C3B 1.38(2) . ? C3B C4B 1.37(2) . ? C4B C5B 1.40(2) . ? C5B C6B 1.37(2) . ? C1C C2C 1.36(2) . ? C1C C6C 1.392(19) . ? C2C C3C 1.40(2) . ? C3C C4C 1.31(2) . ? C4C C5C 1.38(3) . ? C5C C6C 1.37(2) . ? C1D C2D 1.345(18) . ? C1D C6D 1.397(19) . ? C2D C3D 1.405(19) . ? C3D C4D 1.34(2) . ? C4D C5D 1.33(2) . ? C5D C6D 1.40(2) . ? C1E C6E 1.36(2) . ? C1E C2E 1.38(2) . ? C2E C3E 1.39(2) . ? C3E C4E 1.34(3) . ? C4E C5E 1.41(3) . ? C5E C6E 1.40(3) . ? C1F C6F 1.374(18) . ? C1F C2F 1.394(18) . ? C2F C3F 1.35(2) . ? C3F C4F 1.35(2) . ? C4F C5F 1.40(2) . ? C5F C6F 1.38(2) . ? C1G C6G 1.382(18) . ? C1G C2G 1.38(2) . ? C2G C3G 1.38(2) . ? C3G C4G 1.36(3) . ? C4G C5G 1.34(3) . ? C5G C6G 1.41(2) . ? C1H C6H 1.37(2) . ? C1H C2H 1.37(2) . ? C2H C3H 1.39(2) . ? C3H C4H 1.34(2) . ? C4H C5H 1.33(2) . ? C5H C6H 1.38(2) . ? C1I C6I 1.38(2) . ? C1I C2I 1.38(2) . ? C2I C3I 1.36(2) . ? C3I C4I 1.35(3) . ? C4I C5I 1.37(3) . ? C5I C6I 1.40(2) . ? C1J C2J 1.3900 . ? C1J C6J 1.3900 . ? C2J C3J 1.3900 . ? C3J C4J 1.3900 . ? C4J C5J 1.3900 . ? C5J C6J 1.3900 . ? C1K C6K 1.38(2) . ? C1K C2K 1.41(2) . ? C2K C3K 1.39(2) . ? C3K C4K 1.38(3) . ? C4K C5K 1.34(2) . ? C5K C6K 1.40(2) . ? C1L C2L 1.35(2) . ? C1L C6L 1.36(2) . ? C2L C3L 1.40(2) . ? C3L C4L 1.32(2) . ? C4L C5L 1.33(3) . ? C5L C6L 1.41(2) . ? C1M C2M 1.368(18) . ? C1M C6M 1.378(17) . ? C2M C3M 1.43(2) . ? C3M C4M 1.36(2) . ? C4M C5M 1.36(2) . ? C5M C6M 1.373(19) . ? C1N C2N 1.37(2) . ? C1N C6N 1.39(2) . ? C2N C3N 1.34(2) . ? C3N C4N 1.33(3) . ? C4N C5N 1.39(3) . ? C5N C6N 1.37(2) . ? C1S Cl1S 1.730(15) . ? C1S Cl2S 1.750(15) . ? C2S Cl4S 1.677(15) . ? C2S Cl3S 1.726(16) . ? Cl6 C3S 1.668(17) . ? Cl5 C3S 1.776(17) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Ag1 P2 112.46(12) . . ? P1 Ag1 P3 116.56(12) . . ? P2 Ag1 P3 110.73(11) . . ? P1 Ag1 Cl1 101.12(13) . . ? P2 Ag1 Cl1 104.85(12) . . ? P3 Ag1 Cl1 110.04(13) . . ? P4 Ag2 P5 135.64(14) . . ? P4 Ag2 Cl2 104.88(13) . . ? P5 Ag2 Cl2 112.26(14) . . ? P4 Ag2 Cl3 105.96(13) . . ? P5 Ag2 Cl3 90.17(13) . . ? Cl2 Ag2 Cl3 101.06(13) . . ? P4 Ag2 Ag3 123.32(10) . . ? P5 Ag2 Ag3 98.78(10) . . ? Cl2 Ag2 Ag3 52.54(9) . . ? Cl3 Ag2 Ag3 49.57(9) . . ? P7 Ag3 P6 125.20(14) . . ? P7 Ag3 Cl3 114.23(13) . . ? P6 Ag3 Cl3 102.63(13) . . ? P7 Ag3 Cl2 113.86(13) . . ? P6 Ag3 Cl2 96.60(14) . . ? Cl3 Ag3 Cl2 100.44(12) . . ? P7 Ag3 Ag2 138.01(10) . . ? P6 Ag3 Ag2 96.51(10) . . ? Cl3 Ag3 Ag2 52.47(9) . . ? Cl2 Ag3 Ag2 49.01(8) . . ? C1B P1 C1A 104.0(6) . . ? C1B P1 C1 100.5(6) . . ? C1A P1 C1 102.5(6) . . ? C1B P1 Ag1 113.1(4) . . ? C1A P1 Ag1 115.6(4) . . ? C1 P1 Ag1 119.0(4) . . ? C1C P2 C1D 105.4(6) . . ? C1C P2 C2 103.9(6) . . ? C1D P2 C2 103.1(6) . . ? C1C P2 Ag1 115.9(4) . . ? C1D P2 Ag1 114.0(5) . . ? C2 P2 Ag1 113.2(4) . . ? C1F P3 C1E 107.2(7) . . ? C1F P3 C3 105.1(6) . . ? C1E P3 C3 102.7(7) . . ? C1F P3 Ag1 116.2(4) . . ? C1E P3 Ag1 110.9(4) . . ? C3 P3 Ag1 113.7(4) . . ? C1H P4 C1G 104.6(6) . . ? C1H P4 C4 101.4(6) . . ? C1G P4 C4 106.0(7) . . ? C1H P4 Ag2 116.6(5) . . ? C1G P4 Ag2 112.0(5) . . ? C4 P4 Ag2 114.9(5) . . ? C5 P5 C1I 101.8(7) . . ? C5 P5 C1J 103.6(8) . . ? C1I P5 C1J 105.2(7) . . ? C5 P5 Ag2 113.9(5) . . ? C1I P5 Ag2 112.3(5) . . ? C1J P5 Ag2 118.3(5) . . ? C1M P7 C7 102.9(6) . . ? C1M P7 C1N 107.7(6) . . ? C7 P7 C1N 98.5(7) . . ? C1M P7 Ag3 118.8(5) . . ? C7 P7 Ag3 114.5(5) . . ? C1N P7 Ag3 112.2(5) . . ? C1K P6 C6 105.7(7) . . ? C1K P6 C1L 105.1(7) . . ? C6 P6 C1L 101.7(7) . . ? C1K P6 Ag3 114.8(5) . . ? C6 P6 Ag3 114.3(5) . . ? C1L P6 Ag3 113.8(6) . . ? Ag2 Cl2 Ag3 78.45(11) . . ? Ag3 Cl3 Ag2 77.96(11) . . ? C2 C1 P1 113.0(9) 2 . ? C1 C2 P2 106.8(8) 2 . ? C3 C3 P3 116.4(12) 2_655 . ? C4 C4 P4 110.6(13) 2_666 . ? C6 C5 P5 113.1(11) . . ? C5 C6 P6 113.2(11) . . ? C7 C7 P7 110.7(12) 2_766 . ? C6A C1A C2A 118.5(13) . . ? C6A C1A P1 122.4(11) . . ? C2A C1A P1 119.0(10) . . ? C3A C2A C1A 122.0(15) . . ? C4A C3A C2A 119.8(17) . . ? C3A C4A C5A 120.0(16) . . ? C4A C5A C6A 120.6(16) . . ? C1A C6A C5A 119.1(15) . . ? C2B C1B C6B 117.4(13) . . ? C2B C1B P1 119.9(11) . . ? C6B C1B P1 122.2(10) . . ? C1B C2B C3B 121.8(15) . . ? C4B C3B C2B 121.6(16) . . ? C3B C4B C5B 117.2(15) . . ? C6B C5B C4B 122.5(16) . . ? C5B C6B C1B 119.4(14) . . ? C2C C1C C6C 115.8(15) . . ? C2C C1C P2 121.5(11) . . ? C6C C1C P2 121.9(12) . . ? C1C C2C C3C 123.7(17) . . ? C4C C3C C2C 118.6(18) . . ? C3C C4C C5C 120.6(19) . . ? C6C C5C C4C 120.7(18) . . ? C5C C6C C1C 120.5(18) . . ? C2D C1D C6D 121.9(14) . . ? C2D C1D P2 119.0(11) . . ? C6D C1D P2 119.1(12) . . ? C1D C2D C3D 119.3(14) . . ? C4D C3D C2D 119.4(16) . . ? C5D C4D C3D 121.3(16) . . ? C4D C5D C6D 121.8(16) . . ? C1D C6D C5D 116.2(15) . . ? C6E C1E C2E 118.6(16) . . ? C6E C1E P3 118.1(14) . . ? C2E C1E P3 123.1(12) . . ? C1E C2E C3E 121.5(17) . . ? C4E C3E C2E 119(2) . . ? C3E C4E C5E 123(2) . . ? C6E C5E C4E 116(2) . . ? C1E C6E C5E 122(2) . . ? C6F C1F C2F 117.5(13) . . ? C6F C1F P3 119.1(11) . . ? C2F C1F P3 123.5(11) . . ? C3F C2F C1F 120.7(15) . . ? C4F C3F C2F 121.0(17) . . ? C3F C4F C5F 120.8(17) . . ? C6F C5F C4F 116.9(16) . . ? C1F C6F C5F 123.0(15) . . ? C6G C1G C2G 119.1(14) . . ? C6G C1G P4 124.2(13) . . ? C2G C1G P4 116.6(11) . . ? C3G C2G C1G 121.4(18) . . ? C4G C3G C2G 119(2) . . ? C5G C4G C3G 121.7(19) . . ? C4G C5G C6G 120.8(18) . . ? C1G C6G C5G 118.3(16) . . ? C6H C1H C2H 116.2(15) . . ? C6H C1H P4 119.6(12) . . ? C2H C1H P4 124.1(13) . . ? C1H C2H C3H 121.0(16) . . ? C4H C3H C2H 122.2(18) . . ? C5H C4H C3H 116.7(18) . . ? C4H C5H C6H 123.4(18) . . ? C1H C6H C5H 120.4(17) . . ? C6I C1I C2I 117.7(15) . . ? C6I C1I P5 123.0(14) . . ? C2I C1I P5 119.1(12) . . ? C3I C2I C1I 120.1(19) . . ? C4I C3I C2I 123(2) . . ? C3I C4I C5I 118(2) . . ? C4I C5I C6I 120(2) . . ? C1I C6I C5I 121(2) . . ? C2J C1J C6J 120.0 . . ? C2J C1J P5 118.2(11) . . ? C6J C1J P5 121.8(11) . . ? C3J C2J C1J 120.0 . . ? C2J C3J C4J 120.0 . . ? C5J C4J C3J 120.0 . . ? C4J C5J C6J 120.0 . . ? C5J C6J C1J 120.0 . . ? C6K C1K C2K 119.5(15) . . ? C6K C1K P6 122.1(12) . . ? C2K C1K P6 118.3(12) . . ? C3K C2K C1K 120.7(18) . . ? C4K C3K C2K 119(2) . . ? C5K C4K C3K 118.6(18) . . ? C4K C5K C6K 124.9(18) . . ? C1K C6K C5K 116.6(16) . . ? C2L C1L C6L 119.9(16) . . ? C2L C1L P6 118.1(13) . . ? C6L C1L P6 121.7(14) . . ? C1L C2L C3L 119.3(17) . . ? C4L C3L C2L 121.8(19) . . ? C3L C4L C5L 118.2(18) . . ? C4L C5L C6L 122.4(19) . . ? C1L C6L C5L 117.7(18) . . ? C2M C1M C6M 118.5(13) . . ? C2M C1M P7 118.2(11) . . ? C6M C1M P7 123.0(10) . . ? C1M C2M C3M 118.4(14) . . ? C4M C3M C2M 121.5(16) . . ? C3M C4M C5M 119.5(16) . . ? C4M C5M C6M 119.3(15) . . ? C5M C6M C1M 122.8(14) . . ? C2N C1N C6N 118.1(14) . . ? C2N C1N P7 124.4(11) . . ? C6N C1N P7 117.4(11) . . ? C3N C2N C1N 120.3(16) . . ? C4N C3N C2N 123.5(19) . . ? C3N C4N C5N 117(2) . . ? C6N C5N C4N 120.5(19) . . ? C5N C6N C1N 119.9(17) . . ? Cl1S C1S Cl2S 104.3(11) . . ? Cl4S C2S Cl3S 107.7(12) . . ? Cl6 C3S Cl5 96.6(17) . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 24.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.122 _refine_diff_density_min -0.951 _refine_diff_density_rms 0.135