Supplementary Material (ESI) for Dalton Transactions This journal is © The Royal Society of Chemistry 2005 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _publ_contact_author_name 'Prof Dieter Fenske' _publ_contact_author_address ; Institut fur Anorganische Chemie Universitat Karlsruhe Engesser Str 15 Karlsruhe 76131 GERMANY ; _publ_contact_author_email DIETER.FENSKE@CHEMIE.UNI-KARLSRUHE.DE _publ_contact_author_fax '+44 721 608 8440' _publ_section_title ; Functionalised Trimethylsilyl Reagents in Cluster Synthesis: Reactions of Ph2P(S)SSiMe3 with Group 11 Salts ; loop_ _publ_author_name 'Dieter Fenske' 'Alexander Rothenberger' 'Maryam Shafaei-Fallah' data_1 _database_code_depnum_ccdc_archive 'CCDC 261880' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C78 H72 Ag2 Cl4 P6 S4' _chemical_formula_weight 1680.96 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 13.3838(7) _cell_length_b 21.7325(14) _cell_length_c 26.2802(17) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7644.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 16610 _cell_measurement_theta_min 1.62 _cell_measurement_theta_max 28.09 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3424 _exptl_absorpt_coefficient_mu 0.929 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(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 'Stoe IPDS II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean 6.667 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 19898 _diffrn_reflns_av_R_equivalents 0.0847 _diffrn_reflns_av_sigmaI/netI 0.0996 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.95 _diffrn_reflns_theta_max 28.14 _reflns_number_total 8249 _reflns_number_gt 5039 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'WinXpose 1.05 (Stoe & Cie GmbH, 2000)' _computing_cell_refinement 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_data_reduction 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_structure_solution 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_structure_refinement 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_molecular_graphics 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_publication_material 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _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^)+(0.0588P)^2^+6.2393P] 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 8249 _refine_ls_number_parameters 424 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1235 _refine_ls_R_factor_gt 0.0656 _refine_ls_wR_factor_ref 0.1438 _refine_ls_wR_factor_gt 0.1243 _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_restrained_S_all 1.006 _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 0.38631(3) 0.346396(18) 0.200917(18) 0.02359(10) Uani 1 1 d . . . S1 S 0.27817(10) 0.31711(8) 0.11759(7) 0.0313(3) Uani 1 1 d . . . S2 S 0.45235(10) 0.42777(7) 0.13031(6) 0.0253(3) Uani 1 1 d . . . P1 P 0.38738(11) 0.36547(6) 0.08436(6) 0.0241(3) Uani 1 1 d . . . C1 C 0.4820(4) 0.3128(3) 0.0589(3) 0.0257(12) Uani 1 1 d . . . C2 C 0.5816(4) 0.3305(3) 0.0566(3) 0.0353(16) Uani 1 1 d . . . H2A H 0.6015 0.3697 0.0690 0.042 Uiso 1 1 calc R . . C3 C 0.6523(5) 0.2905(3) 0.0362(4) 0.045(2) Uani 1 1 d . . . H3A H 0.7202 0.3031 0.0342 0.054 Uiso 1 1 calc R . . C4 C 0.6252(5) 0.2333(3) 0.0189(4) 0.0458(18) Uani 1 1 d . . . H4A H 0.6741 0.2063 0.0051 0.055 Uiso 1 1 calc R . . C5 C 0.5263(5) 0.2152(3) 0.0216(3) 0.0377(16) Uani 1 1 d . . . H5A H 0.5076 0.1755 0.0100 0.045 Uiso 1 1 calc R . . C6 C 0.4539(5) 0.2545(3) 0.0413(3) 0.0324(14) Uani 1 1 d . . . H6A H 0.3860 0.2419 0.0428 0.039 Uiso 1 1 calc R . . C7 C 0.3411(4) 0.4042(3) 0.0273(3) 0.0254(12) Uani 1 1 d . . . C8 C 0.4078(4) 0.4289(3) -0.0079(3) 0.0317(14) Uani 1 1 d . . . H8A H 0.4775 0.4237 -0.0026 0.038 Uiso 1 1 calc R . . C9 C 0.3748(5) 0.4611(3) -0.0505(3) 0.0360(14) Uani 1 1 d . . . H9A H 0.4212 0.4771 -0.0744 0.043 Uiso 1 1 calc R . . C10 C 0.2720(5) 0.4693(3) -0.0575(3) 0.0397(16) Uani 1 1 d . . . H10A H 0.2484 0.4915 -0.0863 0.048 Uiso 1 1 calc R . . C11 C 0.2041(5) 0.4452(3) -0.0227(3) 0.0405(17) Uani 1 1 d . . . H11A H 0.1343 0.4506 -0.0277 0.049 Uiso 1 1 calc R . . C12 C 0.2389(4) 0.4132(3) 0.0196(3) 0.0322(14) Uani 1 1 d . . . H12A H 0.1925 0.3972 0.0435 0.039 Uiso 1 1 calc R . . P2 P 0.28308(9) 0.38897(7) 0.27115(7) 0.0218(3) Uani 1 1 d . . . P3 P 0.00721(9) 0.27754(6) 0.25693(6) 0.0215(3) Uani 1 1 d . . . C13 C 0.3526(4) 0.4022(2) 0.3298(3) 0.0242(12) Uani 1 1 d . . . C14 C 0.4441(4) 0.4334(3) 0.3264(3) 0.0316(14) Uani 1 1 d . . . H14A H 0.4683 0.4472 0.2943 0.038 Uiso 1 1 calc R . . C15 C 0.4994(4) 0.4441(3) 0.3707(3) 0.0352(15) Uani 1 1 d . . . H15A H 0.5608 0.4658 0.3683 0.042 Uiso 1 1 calc R . . C16 C 0.4676(4) 0.4240(3) 0.4177(3) 0.0325(14) Uani 1 1 d . . . H16A H 0.5065 0.4315 0.4473 0.039 Uiso 1 1 calc R . . C17 C 0.3771(4) 0.3924(3) 0.4211(3) 0.0357(14) Uani 1 1 d . . . H17A H 0.3540 0.3783 0.4533 0.043 Uiso 1 1 calc R . . C18 C 0.3205(4) 0.3815(3) 0.3777(3) 0.0309(14) Uani 1 1 d . . . H18A H 0.2592 0.3596 0.3805 0.037 Uiso 1 1 calc R . . C19 C 0.2176(3) 0.4621(2) 0.2602(2) 0.0207(11) Uani 1 1 d . . . C20 C 0.2224(4) 0.4883(3) 0.2119(3) 0.0285(13) Uani 1 1 d . . . H20A H 0.2607 0.4694 0.1858 0.034 Uiso 1 1 calc R . . C21 C 0.1696(4) 0.5432(3) 0.2024(3) 0.0347(15) Uani 1 1 d . . . H21A H 0.1720 0.5613 0.1695 0.042 Uiso 1 1 calc R . . C22 C 0.1145(4) 0.5708(2) 0.2402(3) 0.0321(14) Uani 1 1 d . . . H22A H 0.0799 0.6081 0.2334 0.039 Uiso 1 1 calc R . . C23 C 0.1096(4) 0.5441(3) 0.2884(3) 0.0308(14) Uani 1 1 d . . . H23A H 0.0714 0.5634 0.3144 0.037 Uiso 1 1 calc R . . C24 C 0.1600(4) 0.4898(3) 0.2987(3) 0.0281(12) Uani 1 1 d . . . H24A H 0.1557 0.4714 0.3314 0.034 Uiso 1 1 calc R . . C25 C 0.1791(4) 0.3378(2) 0.2896(2) 0.0224(12) Uani 1 1 d . . . H25A H 0.2051 0.3015 0.3081 0.027 Uiso 1 1 calc R . . H25B H 0.1321 0.3600 0.3122 0.027 Uiso 1 1 calc R . . C26 C 0.1248(4) 0.3170(2) 0.2404(2) 0.0235(12) Uani 1 1 d . . . H26A H 0.1684 0.2888 0.2209 0.028 Uiso 1 1 calc R . . H26B H 0.1102 0.3533 0.2189 0.028 Uiso 1 1 calc R . . C27 C -0.0396(4) 0.2505(2) 0.1951(2) 0.0215(11) Uani 1 1 d . . . C28 C 0.0118(4) 0.2576(3) 0.1493(3) 0.0339(15) Uani 1 1 d . . . H28A H 0.0749 0.2776 0.1491 0.041 Uiso 1 1 calc R . . C29 C -0.0281(5) 0.2359(3) 0.1040(3) 0.0369(15) Uani 1 1 d . . . H29A H 0.0074 0.2413 0.0730 0.044 Uiso 1 1 calc R . . C30 C -0.1208(5) 0.2061(3) 0.1040(3) 0.0357(14) Uani 1 1 d . . . H30A H -0.1486 0.1910 0.0731 0.043 Uiso 1 1 calc R . . C31 C -0.1714(4) 0.1987(3) 0.1497(3) 0.0318(14) Uani 1 1 d . . . H31A H -0.2339 0.1780 0.1501 0.038 Uiso 1 1 calc R . . C32 C -0.1327(4) 0.2209(3) 0.1944(3) 0.0257(12) Uani 1 1 d . . . H32A H -0.1692 0.2162 0.2251 0.031 Uiso 1 1 calc R . . C33 C 0.0501(4) 0.2063(3) 0.2871(3) 0.0255(13) Uani 1 1 d . . . C34 C 0.1085(4) 0.1636(2) 0.2598(3) 0.0269(12) Uani 1 1 d . . . H34A H 0.1287 0.1721 0.2258 0.032 Uiso 1 1 calc R . . C35 C 0.1362(4) 0.1084(3) 0.2834(3) 0.0312(16) Uani 1 1 d . . . H35A H 0.1754 0.0791 0.2654 0.037 Uiso 1 1 calc R . . C36 C 0.1066(4) 0.0965(3) 0.3328(3) 0.0345(15) Uani 1 1 d . . . H36A H 0.1258 0.0590 0.3486 0.041 Uiso 1 1 calc R . . C37 C 0.0501(4) 0.1379(3) 0.3592(3) 0.0310(14) Uani 1 1 d . . . H37A H 0.0309 0.1291 0.3932 0.037 Uiso 1 1 calc R . . C38 C 0.0200(4) 0.1933(3) 0.3366(3) 0.0287(13) Uani 1 1 d . . . H38A H -0.0205 0.2217 0.3548 0.034 Uiso 1 1 calc R . . Cl1 Cl 0.12906(19) 0.11519(12) 0.09630(14) 0.0776(8) Uani 1 1 d . . . Cl2 Cl 0.32959(17) 0.08259(14) 0.06215(11) 0.0714(7) Uani 1 1 d . . . C41 C 0.2044(5) 0.0586(3) 0.0661(4) 0.050(2) Uani 1 1 d . . . H41A H 0.2006 0.0197 0.0855 0.060 Uiso 1 1 calc R . . H41B H 0.1784 0.0507 0.0314 0.060 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 0.02363(16) 0.02390(18) 0.0232(2) 0.0008(2) -0.00001(17) 0.00176(17) S1 0.0289(6) 0.0390(8) 0.0260(9) 0.0035(7) -0.0019(6) -0.0111(6) S2 0.0259(6) 0.0255(7) 0.0246(8) -0.0004(6) -0.0004(5) -0.0043(5) P1 0.0230(6) 0.0257(6) 0.0237(8) 0.0010(6) -0.0005(6) -0.0044(6) C1 0.031(3) 0.021(3) 0.025(4) 0.002(2) -0.002(2) 0.004(2) C2 0.031(3) 0.035(3) 0.039(5) -0.006(3) -0.003(3) 0.003(2) C3 0.033(3) 0.048(4) 0.054(6) -0.013(4) -0.005(3) 0.005(3) C4 0.053(4) 0.044(4) 0.041(5) -0.009(3) -0.004(3) 0.022(3) C5 0.048(4) 0.027(3) 0.038(5) -0.001(3) -0.009(3) 0.005(3) C6 0.041(3) 0.033(3) 0.023(4) 0.002(3) 0.000(3) -0.003(3) C7 0.028(2) 0.024(3) 0.025(4) -0.001(2) -0.001(2) -0.004(2) C8 0.032(3) 0.033(3) 0.030(4) -0.002(3) 0.002(2) -0.001(2) C9 0.042(3) 0.039(3) 0.027(4) 0.007(3) 0.005(3) 0.000(3) C10 0.052(4) 0.037(3) 0.031(4) 0.009(3) -0.009(3) 0.000(3) C11 0.036(3) 0.046(4) 0.040(5) 0.006(3) -0.006(3) -0.005(3) C12 0.027(3) 0.038(3) 0.031(4) 0.002(3) -0.005(2) -0.005(2) P2 0.0195(6) 0.0208(6) 0.0251(9) 0.0001(6) -0.0012(5) -0.0005(5) P3 0.0202(6) 0.0199(6) 0.0243(9) -0.0001(6) 0.0002(5) 0.0002(5) C13 0.022(2) 0.019(2) 0.031(4) -0.001(2) -0.002(2) 0.0047(19) C14 0.034(3) 0.028(3) 0.034(4) 0.000(3) 0.004(3) -0.006(2) C15 0.027(3) 0.040(3) 0.039(5) 0.000(3) -0.007(3) -0.007(3) C16 0.031(3) 0.033(3) 0.034(4) -0.005(3) -0.012(3) 0.004(2) C17 0.032(3) 0.046(4) 0.029(4) 0.001(3) -0.003(3) 0.001(3) C18 0.030(3) 0.037(3) 0.025(4) 0.000(3) 0.002(2) -0.006(2) C19 0.017(2) 0.018(2) 0.027(3) -0.004(2) 0.000(2) -0.0006(17) C20 0.031(3) 0.029(3) 0.025(4) 0.000(3) -0.002(2) 0.004(2) C21 0.039(3) 0.026(3) 0.039(4) 0.006(3) -0.012(3) 0.008(2) C22 0.023(2) 0.021(2) 0.052(5) 0.001(3) -0.010(3) 0.005(2) C23 0.025(2) 0.030(3) 0.037(4) -0.006(3) 0.001(3) 0.004(2) C24 0.028(2) 0.024(2) 0.033(4) -0.002(3) 0.004(3) -0.002(2) C25 0.025(2) 0.019(2) 0.023(3) -0.003(2) 0.003(2) 0.0004(19) C26 0.020(2) 0.026(2) 0.025(3) 0.002(2) 0.002(2) -0.0029(19) C27 0.021(2) 0.021(2) 0.023(3) -0.002(2) -0.002(2) 0.0011(19) C28 0.022(3) 0.038(3) 0.041(5) 0.005(3) 0.001(2) -0.003(2) C29 0.041(3) 0.046(4) 0.023(4) 0.001(3) 0.003(3) 0.000(3) C30 0.040(3) 0.034(3) 0.033(4) -0.007(3) -0.006(3) 0.003(3) C31 0.033(3) 0.026(3) 0.036(4) -0.003(3) -0.001(3) -0.008(2) C32 0.024(2) 0.030(3) 0.023(4) 0.001(2) 0.002(2) -0.005(2) C33 0.018(2) 0.024(3) 0.035(4) -0.004(2) -0.001(2) -0.0020(19) C34 0.019(2) 0.023(3) 0.038(4) -0.001(2) 0.003(2) 0.001(2) C35 0.020(2) 0.026(3) 0.047(5) -0.003(3) -0.003(2) 0.002(2) C36 0.030(3) 0.022(3) 0.051(5) 0.005(3) -0.008(3) -0.001(2) C37 0.043(3) 0.024(3) 0.026(4) 0.009(2) -0.004(3) -0.004(2) C38 0.031(3) 0.024(3) 0.031(4) -0.004(3) 0.002(2) 0.001(2) Cl1 0.0818(15) 0.0629(13) 0.088(2) -0.0219(15) -0.0205(15) 0.0169(12) Cl2 0.0680(13) 0.109(2) 0.0371(15) 0.0078(13) -0.0067(10) -0.0352(13) C41 0.047(4) 0.028(3) 0.074(7) -0.007(4) -0.008(4) -0.002(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 P3 2.4667(15) 6_656 ? Ag1 P2 2.4842(16) . ? Ag1 S1 2.7010(18) . ? Ag1 S2 2.7115(16) . ? S1 P1 2.001(2) . ? S2 P1 2.012(2) . ? P1 C7 1.827(7) . ? P1 C1 1.833(6) . ? C1 C2 1.388(8) . ? C1 C6 1.401(9) . ? C2 C3 1.392(10) . ? C3 C4 1.374(10) . ? C4 C5 1.383(10) . ? C5 C6 1.391(10) . ? C7 C8 1.393(9) . ? C7 C12 1.396(8) . ? C8 C9 1.393(10) . ? C9 C10 1.400(9) . ? C10 C11 1.392(11) . ? C11 C12 1.391(10) . ? P2 C13 1.824(7) . ? P2 C19 1.838(5) . ? P2 C25 1.846(5) . ? P3 C33 1.831(6) . ? P3 C27 1.837(6) . ? P3 C26 1.844(5) . ? P3 Ag1 2.4667(15) 6_556 ? C13 C14 1.404(8) . ? C13 C18 1.404(10) . ? C14 C15 1.399(10) . ? C15 C16 1.378(11) . ? C16 C17 1.394(9) . ? C17 C18 1.389(10) . ? C19 C20 1.391(9) . ? C19 C24 1.407(8) . ? C20 C21 1.409(8) . ? C21 C22 1.375(10) . ? C22 C23 1.396(10) . ? C23 C24 1.387(8) . ? C25 C26 1.550(8) . ? C27 C28 1.396(9) . ? C27 C32 1.402(7) . ? C28 C29 1.388(11) . ? C29 C30 1.399(9) . ? C30 C31 1.390(10) . ? C31 C32 1.371(10) . ? C33 C38 1.391(10) . ? C33 C34 1.409(8) . ? C34 C35 1.402(9) . ? C35 C36 1.382(11) . ? C36 C37 1.365(10) . ? C37 C38 1.402(9) . ? Cl1 C41 1.777(8) . ? Cl2 C41 1.758(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 P3 Ag1 P2 104.90(5) 6_656 . ? P3 Ag1 S1 124.94(5) 6_656 . ? P2 Ag1 S1 113.09(5) . . ? P3 Ag1 S2 119.29(5) 6_656 . ? P2 Ag1 S2 116.54(5) . . ? S1 Ag1 S2 76.91(5) . . ? P1 S1 Ag1 80.71(7) . . ? P1 S2 Ag1 80.26(6) . . ? C7 P1 C1 102.8(3) . . ? C7 P1 S1 110.63(19) . . ? C1 P1 S1 109.7(2) . . ? C7 P1 S2 109.2(2) . . ? C1 P1 S2 109.9(2) . . ? S1 P1 S2 114.04(10) . . ? C2 C1 C6 119.6(6) . . ? C2 C1 P1 120.5(5) . . ? C6 C1 P1 120.0(4) . . ? C1 C2 C3 119.8(6) . . ? C4 C3 C2 120.9(6) . . ? C3 C4 C5 119.5(7) . . ? C4 C5 C6 120.8(6) . . ? C5 C6 C1 119.4(6) . . ? C8 C7 C12 118.5(6) . . ? C8 C7 P1 120.3(4) . . ? C12 C7 P1 121.1(5) . . ? C9 C8 C7 121.6(6) . . ? C8 C9 C10 118.8(6) . . ? C11 C10 C9 120.4(7) . . ? C12 C11 C10 119.6(6) . . ? C11 C12 C7 121.0(7) . . ? C13 P2 C19 103.9(3) . . ? C13 P2 C25 104.9(3) . . ? C19 P2 C25 101.7(2) . . ? C13 P2 Ag1 113.80(18) . . ? C19 P2 Ag1 118.1(2) . . ? C25 P2 Ag1 112.95(18) . . ? C33 P3 C27 102.7(3) . . ? C33 P3 C26 103.1(2) . . ? C27 P3 C26 103.4(3) . . ? C33 P3 Ag1 121.6(2) . 6_556 ? C27 P3 Ag1 111.55(16) . 6_556 ? C26 P3 Ag1 112.52(19) . 6_556 ? C14 C13 C18 118.7(6) . . ? C14 C13 P2 117.8(5) . . ? C18 C13 P2 123.5(4) . . ? C15 C14 C13 119.2(7) . . ? C16 C15 C14 122.0(6) . . ? C15 C16 C17 118.8(6) . . ? C18 C17 C16 120.3(7) . . ? C17 C18 C13 120.9(6) . . ? C20 C19 C24 120.4(5) . . ? C20 C19 P2 118.4(4) . . ? C24 C19 P2 121.2(5) . . ? C19 C20 C21 119.0(6) . . ? C22 C21 C20 120.7(7) . . ? C21 C22 C23 120.0(5) . . ? C24 C23 C22 120.5(6) . . ? C23 C24 C19 119.4(7) . . ? C26 C25 P2 108.1(4) . . ? C25 C26 P3 109.9(4) . . ? C28 C27 C32 118.4(6) . . ? C28 C27 P3 124.0(4) . . ? C32 C27 P3 117.5(5) . . ? C29 C28 C27 120.9(6) . . ? C28 C29 C30 119.9(7) . . ? C31 C30 C29 119.1(7) . . ? C32 C31 C30 121.0(6) . . ? C31 C32 C27 120.6(6) . . ? C38 C33 C34 120.3(6) . . ? C38 C33 P3 119.0(4) . . ? C34 C33 P3 120.7(5) . . ? C35 C34 C33 119.0(7) . . ? C36 C35 C34 120.0(6) . . ? C37 C36 C35 120.8(6) . . ? C36 C37 C38 120.7(7) . . ? C33 C38 C37 119.1(6) . . ? Cl2 C41 Cl1 111.2(4) . . ? _diffrn_measured_fraction_theta_max 0.881 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.872 _refine_diff_density_max 1.123 _refine_diff_density_min -0.712 _refine_diff_density_rms 0.107 #========================================================= data_2 _database_code_depnum_ccdc_archive 'CCDC 261881' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C80.50 H77 Ag2 Cl9 P6 S4' _chemical_formula_weight 1893.27 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.989(3) _cell_length_b 13.981(4) _cell_length_c 27.467(8) _cell_angle_alpha 96.05(2) _cell_angle_beta 100.80(2) _cell_angle_gamma 109.33(2) _cell_volume 4197(2) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used 5157 _cell_measurement_theta_min 1.64 _cell_measurement_theta_max 28.05 _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.498 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1922 _exptl_absorpt_coefficient_mu 1.009 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; Crystals were extremely sensitive to X-ray radiation, and decomposed relatively quickly in the beam, even at 100 K. The measurement therefore represented a compromise between obtaining data with reasonable intensity statistics and obtaining a complete dataset; it was not possible to obtain a dataset that satisfied both these criteria. The final dataset is only 50.8% complete, and clearly a full structural determination is not possible. However, it was sufficient to enable the structural identification of the compound. ; _diffrn_ambient_temperature 100(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 'Stoe IPDS II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean 6.667 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8517 _diffrn_reflns_av_R_equivalents 0.0479 _diffrn_reflns_av_sigmaI/netI 0.0676 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.57 _diffrn_reflns_theta_max 25.00 _reflns_number_total 7512 _reflns_number_gt 4913 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'WinXpose 1.05 (Stoe & Cie GmbH, 2000)' _computing_cell_refinement 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_data_reduction 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_structure_solution 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_structure_refinement 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_molecular_graphics 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_publication_material 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _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. Because of the incompleteness of the dataset, in order to preserve a good data:parameter ratio, only the Ag, S, P, some of the solvent Cl, the methylene and phenyl-ipso C atoms were refined anisotropically. H atoms were placed in calculated positions, and phenyl rings were refined as rigid hexagons. One of the phenyl rings (C7A-C12A)/(C7B-C12B) is disordered, in order to prevent close contacts with the equivalent phenyl group at (1-x, 2-y, -z). One dichloromethane molecule is disordered over an inversion centre. ; _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^)+(0.1728P)^2^+21.1059P] 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 7512 _refine_ls_number_parameters 430 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1415 _refine_ls_R_factor_gt 0.1033 _refine_ls_wR_factor_ref 0.2943 _refine_ls_wR_factor_gt 0.2688 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.024 _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 0.49295(10) 0.77123(7) 0.22684(5) 0.0396(4) Uani 1 1 d . . . Ag2 Ag 0.08929(10) 0.57983(7) 0.30146(5) 0.0391(4) Uani 1 1 d . . . S1 S 0.3216(4) 0.8510(3) 0.17485(19) 0.0469(13) Uani 1 1 d . A . S2 S 0.6050(4) 0.8781(3) 0.16501(19) 0.0488(14) Uani 1 1 d . A . P1 P 0.4535(4) 0.9063(3) 0.13922(16) 0.0414(13) Uani 1 1 d . . . C1 C 0.4914(10) 1.0450(6) 0.1426(5) 0.035(4) Uani 1 1 d G A . C2 C 0.4034(9) 1.0793(9) 0.1180(6) 0.066(5) Uiso 1 1 d G . . H2 H 0.3291 1.0319 0.0991 0.079 Uiso 1 1 calc R A . C3 C 0.4266(12) 1.1843(10) 0.1215(7) 0.115(9) Uiso 1 1 d G A . H3 H 0.3678 1.2072 0.1051 0.138 Uiso 1 1 calc R . . C4 C 0.5377(13) 1.2551(7) 0.1497(6) 0.066(5) Uiso 1 1 d G . . H4 H 0.5532 1.3253 0.1521 0.079 Uiso 1 1 calc R A . C5 C 0.6256(10) 1.2208(7) 0.1744(5) 0.058(4) Uiso 1 1 d G A . H5 H 0.6999 1.2682 0.1932 0.070 Uiso 1 1 calc R . . C6 C 0.6024(9) 1.1158(8) 0.1708(5) 0.051(4) Uiso 1 1 d G . . H6 H 0.6612 1.0929 0.1873 0.062 Uiso 1 1 calc R A . C7A C 0.393(3) 0.8638(19) 0.0721(9) 0.060(10) Uani 0.50 1 d PG A 1 C8A C 0.433(3) 0.9233(15) 0.0370(11) 0.051(7) Uiso 0.50 1 d PG A 1 H8A H 0.4879 0.9908 0.0478 0.062 Uiso 0.50 1 calc PR A 1 C9A C 0.392(3) 0.882(2) -0.0141(10) 0.081(12) Uiso 0.50 1 d PG A 1 H9A H 0.4192 0.9217 -0.0376 0.097 Uiso 0.50 1 calc PR A 1 C10A C 0.311(4) 0.781(2) -0.0302(9) 0.079(7) Uiso 0.50 1 d PG A 1 H10A H 0.2834 0.7534 -0.0644 0.095 Uiso 0.50 1 calc PR A 1 C11A C 0.271(3) 0.7215(16) 0.0049(11) 0.071(10) Uiso 0.50 1 d PG A 1 H11A H 0.2163 0.6540 -0.0058 0.085 Uiso 0.50 1 calc PR A 1 C12A C 0.312(3) 0.7629(17) 0.0561(10) 0.053(8) Uiso 0.50 1 d PG A 1 H12A H 0.2850 0.7231 0.0796 0.064 Uiso 0.50 1 calc PR A 1 C7B C 0.401(3) 0.846(2) 0.0712(10) 0.060(10) Uani 0.50 1 d PG A 2 C8B C 0.491(2) 0.851(2) 0.0447(12) 0.070(10) Uiso 0.50 1 d PG A 2 H8B H 0.5723 0.8796 0.0615 0.084 Uiso 0.50 1 calc PR A 2 C9B C 0.458(2) 0.814(3) -0.0068(13) 0.092(14) Uiso 0.50 1 d PG A 2 H9B H 0.5173 0.8173 -0.0246 0.111 Uiso 0.50 1 calc PR A 2 C10B C 0.335(3) 0.771(3) -0.0319(10) 0.079(7) Uiso 0.50 1 d PG A 2 H10B H 0.3133 0.7461 -0.0664 0.095 Uiso 0.50 1 calc PR A 2 C11B C 0.246(2) 0.766(2) -0.0054(12) 0.065(9) Uiso 0.50 1 d PG A 2 H11B H 0.1644 0.7373 -0.0221 0.078 Uiso 0.50 1 calc PR A 2 C12B C 0.279(3) 0.803(2) 0.0462(12) 0.064(9) Uiso 0.50 1 d PG A 2 H12B H 0.2194 0.7996 0.0639 0.077 Uiso 0.50 1 calc PR A 2 S3 S -0.0156(3) 0.4688(3) 0.36272(16) 0.0395(11) Uani 1 1 d . . . S4 S 0.2707(4) 0.5060(4) 0.35079(19) 0.0541(15) Uani 1 1 d . . . P2 P 0.1405(3) 0.4445(3) 0.38661(16) 0.0366(12) Uani 1 1 d . . . C13 C 0.1085(11) 0.3065(5) 0.3830(5) 0.055(7) Uani 1 1 d G . . C14 C 0.1289(13) 0.2502(7) 0.3430(4) 0.050(4) Uiso 1 1 d G . . H14 H 0.1669 0.2838 0.3198 0.060 Uiso 1 1 calc R . . C15 C 0.0924(14) 0.1436(7) 0.3377(5) 0.065(5) Uiso 1 1 d G . . H15 H 0.1061 0.1059 0.3109 0.078 Uiso 1 1 calc R . . C16 C 0.0356(13) 0.0934(5) 0.3724(5) 0.061(4) Uiso 1 1 d G . . H16 H 0.0112 0.0220 0.3688 0.073 Uiso 1 1 calc R . . C17 C 0.0152(14) 0.1497(7) 0.4124(5) 0.060(4) Uiso 1 1 d G . . H17 H -0.0228 0.1161 0.4356 0.072 Uiso 1 1 calc R . . C18 C 0.0517(13) 0.2563(7) 0.4177(5) 0.050(4) Uiso 1 1 d G . . H18 H 0.0381 0.2940 0.4444 0.060 Uiso 1 1 calc R . . C19 C 0.2010(8) 0.4921(7) 0.4540(3) 0.031(4) Uani 1 1 d G . . C20 C 0.1426(7) 0.5383(7) 0.4828(4) 0.047(3) Uiso 1 1 d G . . H20 H 0.0705 0.5458 0.4677 0.056 Uiso 1 1 calc R . . C21 C 0.1919(9) 0.5732(7) 0.5342(4) 0.052(4) Uiso 1 1 d G . . H21 H 0.1529 0.6041 0.5535 0.063 Uiso 1 1 calc R . . C22 C 0.2996(9) 0.5620(7) 0.5568(3) 0.048(3) Uiso 1 1 d G . . H22 H 0.3326 0.5853 0.5912 0.057 Uiso 1 1 calc R . . C23 C 0.3580(8) 0.5158(8) 0.5280(4) 0.059(4) Uiso 1 1 d G . . H23 H 0.4301 0.5082 0.5431 0.071 Uiso 1 1 calc R . . C24 C 0.3087(8) 0.4808(7) 0.4766(4) 0.054(4) Uiso 1 1 d G . . H24 H 0.3477 0.4499 0.4574 0.064 Uiso 1 1 calc R . . P3 P 0.4242(3) 0.5815(3) 0.20170(16) 0.0372(12) Uani 1 1 d . . . P4 P 0.0385(3) 0.5043(3) 0.21079(17) 0.0376(12) Uani 1 1 d . . . C25 C 0.5238(8) 0.5214(7) 0.2356(4) 0.036(3) Uiso 1 1 d G . . C26 C 0.6447(9) 0.5560(7) 0.2326(4) 0.046(3) Uiso 1 1 d G . . H26 H 0.6719 0.6064 0.2136 0.056 Uiso 1 1 calc R . . C27 C 0.7250(8) 0.5152(8) 0.2580(5) 0.070(5) Uiso 1 1 d G . . H27 H 0.8059 0.5384 0.2560 0.084 Uiso 1 1 calc R . . C28 C 0.6843(9) 0.4399(8) 0.2864(5) 0.067(5) Uiso 1 1 d G . . H28 H 0.7381 0.4126 0.3034 0.080 Uiso 1 1 calc R . . C29 C 0.5634(10) 0.4052(7) 0.2894(4) 0.045(3) Uiso 1 1 d G . . H29 H 0.5362 0.3548 0.3084 0.054 Uiso 1 1 calc R . . C30 C 0.4831(8) 0.4460(7) 0.2640(4) 0.048(3) Uiso 1 1 d G . . H30 H 0.4022 0.4228 0.2660 0.058 Uiso 1 1 calc R . . C31 C 0.3964(12) 0.5263(7) 0.1349(4) 0.042(5) Uani 1 1 d G . . C32 C 0.3421(13) 0.4206(7) 0.1177(4) 0.059(4) Uiso 1 1 d G . . H32 H 0.3202 0.3765 0.1402 0.070 Uiso 1 1 calc R . . C33 C 0.3204(16) 0.3809(6) 0.0668(5) 0.072(5) Uiso 1 1 d G . . H33 H 0.2840 0.3101 0.0553 0.086 Uiso 1 1 calc R . . C34 C 0.3531(18) 0.4468(9) 0.0332(4) 0.083(6) Uiso 1 1 d G . . H34 H 0.3386 0.4202 -0.0008 0.100 Uiso 1 1 calc R . . C35 C 0.4075(16) 0.5525(9) 0.0505(4) 0.075(5) Uiso 1 1 d G . . H35 H 0.4294 0.5966 0.0280 0.090 Uiso 1 1 calc R . . C36 C 0.4291(13) 0.5923(6) 0.1013(5) 0.052(4) Uiso 1 1 d G . . H36 H 0.4655 0.6630 0.1128 0.063 Uiso 1 1 calc R . . C37 C 0.2757(13) 0.5179(11) 0.2164(7) 0.042(5) Uani 1 1 d . . . H37A H 0.2529 0.4437 0.2081 0.050 Uiso 1 1 calc R . . H37B H 0.2829 0.5362 0.2522 0.050 Uiso 1 1 calc R . . C38 C 0.1784(15) 0.5494(12) 0.1873(7) 0.050(6) Uani 1 1 d . . . H38A H 0.1605 0.5203 0.1518 0.060 Uiso 1 1 calc R . . H38B H 0.2071 0.6239 0.1907 0.060 Uiso 1 1 calc R . . C39 C -0.0098(10) 0.3646(5) 0.1926(4) 0.036(4) Uani 1 1 d G . . C40 C -0.0309(12) 0.3031(7) 0.2290(3) 0.048(3) Uiso 1 1 d G . . H40 H -0.0227 0.3330 0.2619 0.057 Uiso 1 1 calc R . . C41 C -0.0642(12) 0.1969(6) 0.2160(4) 0.055(4) Uiso 1 1 d G . . H41 H -0.0784 0.1558 0.2404 0.066 Uiso 1 1 calc R . . C42 C -0.0764(13) 0.1522(5) 0.1668(5) 0.059(4) Uiso 1 1 d G . . H42 H -0.0987 0.0812 0.1581 0.071 Uiso 1 1 calc R . . C43 C -0.0553(14) 0.2137(7) 0.1304(4) 0.064(4) Uiso 1 1 d G . . H43 H -0.0634 0.1838 0.0974 0.076 Uiso 1 1 calc R . . C44 C -0.0219(12) 0.3198(7) 0.1433(4) 0.056(4) Uiso 1 1 d G . . H44 H -0.0078 0.3610 0.1190 0.068 Uiso 1 1 calc R . . C45 C -0.0718(9) 0.5432(8) 0.1686(5) 0.043(5) Uani 1 1 d G . . C46 C -0.0425(10) 0.6481(7) 0.1685(5) 0.058(4) Uiso 1 1 d G . . H46 H 0.0325 0.6947 0.1871 0.069 Uiso 1 1 calc R . . C47 C -0.1253(13) 0.6832(7) 0.1405(6) 0.065(5) Uiso 1 1 d G . . H47 H -0.1057 0.7533 0.1405 0.078 Uiso 1 1 calc R . . C48 C -0.2374(12) 0.6135(10) 0.1127(6) 0.096(7) Uiso 1 1 d G . . H48 H -0.2928 0.6369 0.0940 0.115 Uiso 1 1 calc R . . C49 C -0.2667(10) 0.5086(9) 0.1128(6) 0.067(5) Uiso 1 1 d G . . H49 H -0.3417 0.4620 0.0941 0.081 Uiso 1 1 calc R . . C50 C -0.1839(10) 0.4735(6) 0.1407(5) 0.053(4) Uiso 1 1 d G . . H50 H -0.2034 0.4034 0.1407 0.064 Uiso 1 1 calc R . . P5 P 0.5418(3) 0.8473(2) 0.31715(15) 0.0341(11) Uani 1 1 d . . . P6 P 0.1537(3) 0.7684(2) 0.32400(16) 0.0335(11) Uani 1 1 d . . . C51 C 0.6472(9) 0.8060(7) 0.3601(4) 0.039(5) Uani 1 1 d G . . C52 C 0.7532(10) 0.8739(6) 0.3932(5) 0.046(3) Uiso 1 1 d G . . H52 H 0.7720 0.9446 0.3959 0.055 Uiso 1 1 calc R . . C53 C 0.8312(10) 0.8361(9) 0.4224(5) 0.070(5) Uiso 1 1 d G . . H53 H 0.9022 0.8815 0.4446 0.084 Uiso 1 1 calc R . . C54 C 0.8032(12) 0.7304(9) 0.4184(6) 0.082(6) Uiso 1 1 d G . . H54 H 0.8554 0.7051 0.4379 0.098 Uiso 1 1 calc R . . C55 C 0.6971(13) 0.6625(6) 0.3853(6) 0.077(6) Uiso 1 1 d G . . H55 H 0.6784 0.5918 0.3826 0.092 Uiso 1 1 calc R . . C56 C 0.6191(10) 0.7003(7) 0.3561(5) 0.058(4) Uiso 1 1 d G . . H56 H 0.5481 0.6549 0.3339 0.070 Uiso 1 1 calc R . . C57 C 0.6026(10) 0.9888(4) 0.3343(4) 0.047(5) Uani 1 1 d G . . C58 C 0.6655(11) 1.0425(6) 0.3021(4) 0.048(3) Uiso 1 1 d G . . H58 H 0.6705 1.0071 0.2725 0.058 Uiso 1 1 calc R . . C59 C 0.7208(12) 1.1492(6) 0.3142(4) 0.053(4) Uiso 1 1 d G . . H59 H 0.7629 1.1851 0.2926 0.064 Uiso 1 1 calc R . . C60 C 0.7133(12) 1.2021(4) 0.3584(4) 0.050(4) Uiso 1 1 d G . . H60 H 0.7503 1.2735 0.3665 0.060 Uiso 1 1 calc R . . C61 C 0.6504(11) 1.1484(6) 0.3907(4) 0.047(3) Uiso 1 1 d G . . H61 H 0.6453 1.1839 0.4203 0.056 Uiso 1 1 calc R . . C62 C 0.5950(11) 1.0418(6) 0.3786(4) 0.043(3) Uiso 1 1 d G . . H62 H 0.5529 1.0059 0.4002 0.051 Uiso 1 1 calc R . . C63 C 0.4076(13) 0.8068(10) 0.3438(7) 0.040(5) Uani 1 1 d . . . H63A H 0.3802 0.7330 0.3432 0.049 Uiso 1 1 calc R . . H63B H 0.4282 0.8413 0.3786 0.049 Uiso 1 1 calc R . . C64 C 0.3035(13) 0.8352(11) 0.3118(7) 0.038(5) Uani 1 1 d . . . H64A H 0.2996 0.8172 0.2763 0.046 Uiso 1 1 calc R . . H64B H 0.3230 0.9090 0.3196 0.046 Uiso 1 1 calc R . . C65 C 0.1682(10) 0.8244(6) 0.3897(3) 0.039(5) Uani 1 1 d G . . C66 C 0.2020(10) 0.9303(6) 0.4043(4) 0.044(3) Uiso 1 1 d G . . H66 H 0.2192 0.9735 0.3810 0.053 Uiso 1 1 calc R . . C67 C 0.2101(12) 0.9716(5) 0.4537(4) 0.052(4) Uiso 1 1 d G . . H67 H 0.2327 1.0424 0.4634 0.062 Uiso 1 1 calc R . . C68 C 0.1844(13) 0.9071(7) 0.4885(4) 0.053(4) Uiso 1 1 d G . . H68 H 0.1898 0.9347 0.5215 0.064 Uiso 1 1 calc R . . C69 C 0.1506(13) 0.8012(7) 0.4739(4) 0.066(5) Uiso 1 1 d G . . H69 H 0.1334 0.7580 0.4972 0.079 Uiso 1 1 calc R . . C70 C 0.1425(11) 0.7599(5) 0.4245(4) 0.054(4) Uiso 1 1 d G . . H70 H 0.1199 0.6891 0.4148 0.065 Uiso 1 1 calc R . . C71 C 0.0537(8) 0.8265(6) 0.2881(4) 0.034(4) Uani 1 1 d G . . C72 C 0.0903(8) 0.8911(7) 0.2544(4) 0.042(3) Uiso 1 1 d G . . H72 H 0.1688 0.9082 0.2495 0.050 Uiso 1 1 calc R . . C73 C 0.0097(10) 0.9303(7) 0.2280(4) 0.056(4) Uiso 1 1 d G . . H73 H 0.0342 0.9736 0.2054 0.068 Uiso 1 1 calc R . . C74 C -0.1076(9) 0.9048(8) 0.2353(5) 0.068(5) Uiso 1 1 d G . . H74 H -0.1615 0.9310 0.2176 0.082 Uiso 1 1 calc R . . C75 C -0.1442(8) 0.8402(8) 0.2690(5) 0.057(4) Uiso 1 1 d G . . H75 H -0.2226 0.8231 0.2738 0.068 Uiso 1 1 calc R . . C76 C -0.0635(9) 0.8010(7) 0.2954(4) 0.054(4) Uiso 1 1 d G . . H76 H -0.0880 0.7577 0.3179 0.065 Uiso 1 1 calc R . . C81 C 0.3557(19) 1.1365(16) 0.2372(8) 0.077(6) Uiso 1 1 d D . . H81A H 0.4310 1.1799 0.2305 0.092 Uiso 1 1 calc R . . H81B H 0.3352 1.0670 0.2194 0.092 Uiso 1 1 calc R . . Cl1 Cl 0.2381(6) 1.1828(5) 0.2158(3) 0.096(3) Uani 1 1 d D . . Cl2 Cl 0.3749(6) 1.1370(4) 0.3031(3) 0.097(3) Uani 1 1 d D . . C82 C 0.517(2) 0.7533(17) 0.4868(11) 0.101(8) Uiso 1 1 d D . . H82A H 0.4439 0.6919 0.4789 0.122 Uiso 1 1 calc R . . H82B H 0.5608 0.7497 0.4608 0.122 Uiso 1 1 calc R . . Cl3 Cl 0.4739(7) 0.8657(6) 0.4865(3) 0.095(3) Uani 1 1 d D . . Cl4 Cl 0.6095(9) 0.7567(6) 0.5464(6) 0.162(6) Uani 1 1 d D . . C83 C 0.252(4) 0.100(2) -0.0585(13) 0.137(12) Uiso 1 1 d D . . H83A H 0.1760 0.1089 -0.0720 0.165 Uiso 1 1 calc R . . H83B H 0.2797 0.0750 -0.0865 0.165 Uiso 1 1 calc R . . Cl5 Cl 0.360(2) 0.2185(14) -0.0260(9) 0.212(6) Uiso 1 1 d D . . Cl6 Cl 0.229(2) 0.0116(13) -0.0190(9) 0.209(6) Uiso 1 1 d D . . C84 C 0.082(5) 0.857(3) 0.0675(19) 0.22(3) Uiso 1 1 d D . . H84A H 0.0776 0.8118 0.0920 0.261 Uiso 1 1 calc R . . H84B H 0.1621 0.8762 0.0605 0.261 Uiso 1 1 calc R . . Cl7 Cl 0.058(2) 0.9669(13) 0.0913(9) 0.212(6) Uiso 1 1 d D . . Cl8 Cl -0.032(3) 0.7947(18) 0.0114(13) 0.268(9) Uiso 1 1 d D . . C85 C 0.068(4) 0.468(3) 0.0224(14) 0.102(16) Uiso 0.50 1 d PD . . H85A H 0.0453 0.4030 0.0340 0.122 Uiso 0.50 1 calc PR . . H85B H 0.1555 0.5017 0.0309 0.122 Uiso 0.50 1 calc PR . . Cl9 Cl -0.0019(18) 0.5460(12) 0.0451(9) 0.197(6) Uiso 1 1 d D . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0380(6) 0.0368(5) 0.0404(8) 0.0038(5) 0.0082(6) 0.0104(5) Ag2 0.0355(6) 0.0359(5) 0.0422(8) 0.0038(5) 0.0103(6) 0.0086(5) S1 0.0335(18) 0.0581(19) 0.055(3) 0.021(2) 0.011(2) 0.021(2) S2 0.042(2) 0.0534(19) 0.050(3) 0.0101(19) 0.017(2) 0.014(2) P1 0.0362(19) 0.0466(17) 0.033(2) 0.0087(17) 0.0018(19) 0.0076(19) C1 0.026(6) 0.049(7) 0.034(10) 0.017(7) -0.005(7) 0.021(7) C7A 0.072(13) 0.052(13) 0.040(12) 0.006(10) 0.007(11) 0.004(13) C7B 0.072(13) 0.052(13) 0.040(12) 0.006(10) 0.007(11) 0.004(13) S3 0.0295(16) 0.0426(15) 0.044(2) 0.0081(16) 0.0112(17) 0.0082(16) S4 0.038(2) 0.078(2) 0.051(3) 0.023(2) 0.021(2) 0.017(2) P2 0.0328(18) 0.0382(15) 0.039(3) 0.0077(16) 0.0096(19) 0.0125(17) C13 0.057(10) 0.051(7) 0.052(12) -0.004(8) 0.030(10) 0.008(9) C19 0.029(6) 0.036(5) 0.033(9) 0.012(6) 0.005(7) 0.019(6) P3 0.0310(17) 0.0374(15) 0.038(2) 0.0018(16) 0.0085(18) 0.0066(17) P4 0.0310(17) 0.0390(16) 0.039(2) 0.0016(17) 0.0097(18) 0.0091(17) C31 0.040(8) 0.045(7) 0.042(10) 0.009(7) 0.011(8) 0.016(8) C37 0.031(7) 0.046(7) 0.043(11) 0.001(7) 0.004(8) 0.012(7) C38 0.048(9) 0.053(8) 0.034(10) -0.003(8) 0.009(9) 0.003(9) C39 0.029(6) 0.034(6) 0.045(10) 0.006(6) -0.006(7) 0.017(7) C45 0.026(6) 0.053(7) 0.042(10) 0.007(7) 0.004(7) 0.009(7) P5 0.0307(17) 0.0295(13) 0.037(2) 0.0037(15) 0.0048(18) 0.0072(16) P6 0.0289(16) 0.0297(14) 0.041(2) 0.0036(15) 0.0087(17) 0.0096(15) C51 0.040(8) 0.045(6) 0.034(9) 0.004(7) 0.016(8) 0.014(7) C57 0.029(7) 0.045(7) 0.053(11) 0.007(7) 0.006(8) -0.001(7) C63 0.029(7) 0.038(6) 0.052(11) 0.003(7) 0.017(8) 0.006(7) C64 0.028(7) 0.044(6) 0.043(10) 0.009(7) 0.006(7) 0.013(7) C65 0.025(6) 0.046(7) 0.036(9) 0.002(7) -0.007(7) 0.008(7) C71 0.026(6) 0.030(5) 0.037(9) 0.000(6) -0.009(6) 0.009(6) Cl1 0.066(3) 0.086(3) 0.128(7) 0.024(4) 0.024(4) 0.016(3) Cl2 0.066(3) 0.075(3) 0.139(7) 0.035(4) 0.018(4) 0.010(3) Cl3 0.077(4) 0.125(5) 0.086(6) 0.025(4) 0.012(4) 0.043(5) Cl4 0.089(6) 0.085(4) 0.295(18) 0.074(6) 0.011(8) 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 P5 2.473(4) . ? Ag1 P3 2.479(4) . ? Ag1 S2 2.643(4) . ? Ag1 S1 2.873(6) . ? Ag2 P6 2.462(3) . ? Ag2 P4 2.478(4) . ? Ag2 S3 2.622(4) . ? Ag2 S4 2.882(6) . ? S1 P1 1.997(5) . ? S2 P1 2.002(8) . ? P1 C7A 1.80(2) . ? P1 C1 1.828(10) . ? P1 C7B 1.86(2) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C7A C8A 1.3900 . ? C7A C12A 1.3900 . ? C8A C9A 1.3900 . ? C9A C10A 1.3900 . ? C10A C11A 1.3900 . ? C11A C12A 1.3900 . ? C7B C8B 1.3900 . ? C7B C12B 1.3900 . ? C8B C9B 1.3900 . ? C9B C10B 1.3900 . ? C10B C11B 1.3900 . ? C11B C12B 1.3900 . ? S3 P2 2.013(7) . ? S4 P2 2.002(5) . ? P2 C19 1.821(9) . ? P2 C13 1.826(8) . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? P3 C31 1.836(10) . ? P3 C25 1.848(12) . ? P3 C37 1.849(13) . ? P4 C39 1.827(7) . ? P4 C38 1.849(15) . ? P4 C45 1.851(15) . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C37 C38 1.50(3) . ? C39 C40 1.3900 . ? C39 C44 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C43 C44 1.3900 . ? C45 C46 1.3900 . ? C45 C50 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.3900 . ? C49 C50 1.3900 . ? P5 C63 1.837(12) . ? P5 C51 1.840(14) . ? P5 C57 1.841(6) . ? P6 C64 1.841(12) . ? P6 C65 1.843(8) . ? P6 C71 1.854(12) . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C57 C58 1.3900 . ? C57 C62 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C60 C61 1.3900 . ? C61 C62 1.3900 . ? C63 C64 1.57(3) . ? C65 C66 1.3900 . ? C65 C70 1.3900 . ? C66 C67 1.3900 . ? C67 C68 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C71 C72 1.3900 . ? C71 C76 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C81 Cl1 1.77(2) . ? C81 Cl2 1.78(2) . ? C82 Cl4 1.79(2) . ? C82 Cl3 1.81(2) . ? C83 Cl6 1.72(3) . ? C83 Cl5 1.75(2) . ? C84 Cl7 1.74(3) . ? C84 Cl8 1.77(3) . ? C85 Cl9 1.71(3) . ? C85 Cl9 1.83(3) 2_565 ? Cl9 C85 1.83(3) 2_565 ? 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 P5 Ag1 P3 119.11(15) . . ? P5 Ag1 S2 119.70(12) . . ? P3 Ag1 S2 114.98(13) . . ? P5 Ag1 S1 106.97(15) . . ? P3 Ag1 S1 111.24(14) . . ? S2 Ag1 S1 74.88(15) . . ? P6 Ag2 P4 117.37(15) . . ? P6 Ag2 S3 117.62(13) . . ? P4 Ag2 S3 119.03(11) . . ? P6 Ag2 S4 111.46(14) . . ? P4 Ag2 S4 106.32(16) . . ? S3 Ag2 S4 75.64(13) . . ? P1 S1 Ag1 82.3(2) . . ? P1 S2 Ag1 88.43(17) . . ? C7A P1 C1 99.5(10) . . ? C7A P1 C7B 9(2) . . ? C1 P1 C7B 107.2(12) . . ? C7A P1 S1 109.5(9) . . ? C1 P1 S1 110.0(5) . . ? C7B P1 S1 110.3(9) . . ? C7A P1 S2 113.3(13) . . ? C1 P1 S2 109.4(4) . . ? C7B P1 S2 105.5(12) . . ? S1 P1 S2 114.3(3) . . ? C2 C1 C6 120.0 . . ? C2 C1 P1 118.2(6) . . ? C6 C1 P1 121.7(6) . . ? C1 C2 C3 120.0 . . ? C4 C3 C2 120.0 . . ? C5 C4 C3 120.0 . . ? C4 C5 C6 120.0 . . ? C5 C6 C1 120.0 . . ? C8A C7A C12A 120.0 . . ? C8A C7A P1 123.0(14) . . ? C12A C7A P1 116.7(14) . . ? C7A C8A C9A 120.0 . . ? C10A C9A C8A 120.0 . . ? C11A C10A C9A 120.0 . . ? C10A C11A C12A 120.0 . . ? C11A C12A C7A 120.0 . . ? C8B C7B C12B 120.0 . . ? C8B C7B P1 117.1(17) . . ? C12B C7B P1 122.7(18) . . ? C7B C8B C9B 120.0 . . ? C8B C9B C10B 120.0 . . ? C11B C10B C9B 120.0 . . ? C10B C11B C12B 120.0 . . ? C11B C12B C7B 120.0 . . ? P2 S3 Ag2 88.16(16) . . ? P2 S4 Ag2 81.4(2) . . ? C19 P2 C13 101.6(6) . . ? C19 P2 S4 108.8(3) . . ? C13 P2 S4 110.6(4) . . ? C19 P2 S3 110.7(4) . . ? C13 P2 S3 109.6(5) . . ? S4 P2 S3 114.7(3) . . ? C14 C13 C18 120.0 . . ? C14 C13 P2 120.4(6) . . ? C18 C13 P2 119.2(6) . . ? C13 C14 C15 120.0 . . ? C14 C15 C16 120.0 . . ? C17 C16 C15 120.0 . . ? C16 C17 C18 120.0 . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P2 122.0(6) . . ? C24 C19 P2 118.0(6) . . ? C21 C20 C19 120.0 . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 C24 120.0 . . ? C23 C24 C19 120.0 . . ? C31 P3 C25 104.7(6) . . ? C31 P3 C37 102.6(6) . . ? C25 P3 C37 103.6(8) . . ? C31 P3 Ag1 118.8(4) . . ? C25 P3 Ag1 114.8(3) . . ? C37 P3 Ag1 110.7(5) . . ? C39 P4 C38 101.8(7) . . ? C39 P4 C45 105.9(5) . . ? C38 P4 C45 104.0(9) . . ? C39 P4 Ag2 118.6(4) . . ? C38 P4 Ag2 108.3(5) . . ? C45 P4 Ag2 116.3(4) . . ? C26 C25 C30 120.0 . . ? C26 C25 P3 117.1(5) . . ? C30 C25 P3 122.9(5) . . ? C25 C26 C27 120.0 . . ? C28 C27 C26 120.0 . . ? C29 C28 C27 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C25 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P3 121.1(6) . . ? C36 C31 P3 118.9(6) . . ? C33 C32 C31 120.0 . . ? C34 C33 C32 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C31 120.0 . . ? C38 C37 P3 111.2(12) . . ? C37 C38 P4 110.4(12) . . ? C40 C39 C44 120.0 . . ? C40 C39 P4 119.3(6) . . ? C44 C39 P4 120.7(6) . . ? C39 C40 C41 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C43 120.0 . . ? C44 C43 C42 120.0 . . ? C43 C44 C39 120.0 . . ? C46 C45 C50 120.0 . . ? C46 C45 P4 117.1(6) . . ? C50 C45 P4 122.8(6) . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 120.0 . . ? C49 C48 C47 120.0 . . ? C48 C49 C50 120.0 . . ? C49 C50 C45 120.0 . . ? C63 P5 C51 100.5(8) . . ? C63 P5 C57 104.3(6) . . ? C51 P5 C57 104.4(5) . . ? C63 P5 Ag1 111.7(5) . . ? C51 P5 Ag1 116.4(4) . . ? C57 P5 Ag1 117.5(4) . . ? C64 P6 C65 104.1(6) . . ? C64 P6 C71 103.4(7) . . ? C65 P6 C71 102.3(6) . . ? C64 P6 Ag2 112.1(5) . . ? C65 P6 Ag2 118.0(4) . . ? C71 P6 Ag2 115.2(3) . . ? C52 C51 C56 120.0 . . ? C52 C51 P5 123.7(6) . . ? C56 C51 P5 116.2(6) . . ? C53 C52 C51 120.0 . . ? C52 C53 C54 120.0 . . ? C53 C54 C55 120.0 . . ? C56 C55 C54 120.0 . . ? C55 C56 C51 120.0 . . ? C58 C57 C62 120.0 . . ? C58 C57 P5 116.5(5) . . ? C62 C57 P5 123.3(5) . . ? C57 C58 C59 120.0 . . ? C60 C59 C58 120.0 . . ? C59 C60 C61 120.0 . . ? C62 C61 C60 120.0 . . ? C61 C62 C57 120.0 . . ? C64 C63 P5 109.0(11) . . ? C63 C64 P6 112.5(11) . . ? C66 C65 C70 120.0 . . ? C66 C65 P6 120.4(6) . . ? C70 C65 P6 119.6(6) . . ? C65 C66 C67 120.0 . . ? C68 C67 C66 120.0 . . ? C67 C68 C69 120.0 . . ? C68 C69 C70 120.0 . . ? C69 C70 C65 120.0 . . ? C72 C71 C76 120.0 . . ? C72 C71 P6 123.1(6) . . ? C76 C71 P6 116.9(6) . . ? C71 C72 C73 120.0 . . ? C72 C73 C74 120.0 . . ? C73 C74 C75 120.0 . . ? C76 C75 C74 120.0 . . ? C75 C76 C71 120.0 . . ? Cl1 C81 Cl2 109.5(12) . . ? Cl4 C82 Cl3 111.7(14) . . ? Cl6 C83 Cl5 110(2) . . ? Cl7 C84 Cl8 108(2) . . ? Cl9 C85 Cl9 98(2) . 2_565 ? C85 Cl9 C85 82(2) . 2_565 ? _diffrn_measured_fraction_theta_max 0.508 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.508 _refine_diff_density_max 1.764 _refine_diff_density_min -0.849 _refine_diff_density_rms 0.126 #===================================================== data_3 _database_code_depnum_ccdc_archive 'CCDC 261882' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C104 H106 Ag4 F3 O6 P7 S6' _chemical_formula_weight 2349.52 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' _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 13.0485(4) _cell_length_b 18.3371(7) _cell_length_c 24.3232(9) _cell_angle_alpha 99.433(3) _cell_angle_beta 92.912(3) _cell_angle_gamma 108.337(3) _cell_volume 5417.0(3) _cell_formula_units_Z 2 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.440 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2388 _exptl_absorpt_coefficient_mu 0.986 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(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 'Stoe K4MCCD/SAPPHIRE' _diffrn_measurement_method '4-circle CCD detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 44828 _diffrn_reflns_av_R_equivalents 0.0817 _diffrn_reflns_av_sigmaI/netI 0.0867 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 1.59 _diffrn_reflns_theta_max 28.18 _reflns_number_total 24445 _reflns_number_gt 16039 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CRYSALIS 1.168 (Stoe u. Cie, 2001)' _computing_cell_refinement 'CRYSALIS 1.168 (Stoe u. Cie, 2001)' _computing_data_reduction 'CRYSALIS 1.168 (Stoe u. Cie, 2001)' _computing_structure_solution 'XS: SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_structure_refinement 'XL: SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_molecular_graphics 'XP: SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_publication_material 'XCIF: SHELXTL 5.1 (Bruker AXS Inc., 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The CF3CO2- anion and some of the THF molecules of solvation are disordered, and were refined with isotropic temperature factors, and appropriate geometrical restraints. ; _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^)+(0.1145P)^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 24445 _refine_ls_number_parameters 956 _refine_ls_number_restraints 51 _refine_ls_R_factor_all 0.0962 _refine_ls_R_factor_gt 0.0650 _refine_ls_wR_factor_ref 0.1892 _refine_ls_wR_factor_gt 0.1710 _refine_ls_goodness_of_fit_ref 0.979 _refine_ls_restrained_S_all 0.982 _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 -0.29752(3) 0.55982(3) 0.169150(17) 0.04801(11) Uani 1 1 d . A . Ag2 Ag -0.08465(3) 0.70650(3) 0.23847(2) 0.05401(12) Uani 1 1 d . A . Ag3 Ag -0.17368(3) 0.80384(3) 0.329060(17) 0.04874(11) Uani 1 1 d . A . Ag4 Ag -0.38727(3) 0.59063(3) 0.288753(18) 0.05036(11) Uani 1 1 d . A . S1 S -0.22042(11) 0.69446(9) 0.14798(6) 0.0477(3) Uani 1 1 d . A . S2 S -0.34238(10) 0.74570(9) 0.26327(5) 0.0458(3) Uani 1 1 d . A . P1 P -0.29656(11) 0.76524(9) 0.18775(6) 0.0434(3) Uani 1 1 d . . . S3 S -0.10472(10) 0.54354(8) 0.19438(5) 0.0451(3) Uani 1 1 d . A . S4 S -0.18410(11) 0.62639(9) 0.31173(6) 0.0480(3) Uani 1 1 d . A . P2 P -0.13438(10) 0.53835(8) 0.27390(5) 0.0420(3) Uani 1 1 d . . . S5 S -0.20250(15) 0.78918(12) 0.42988(6) 0.0648(4) Uani 1 1 d . A . S6 S -0.45674(12) 0.66714(10) 0.37047(6) 0.0505(3) Uani 1 1 d . A . P3 P -0.34154(13) 0.70688(10) 0.43588(6) 0.0514(3) Uani 1 1 d . . . P4 P -0.44346(10) 0.43964(8) 0.13524(5) 0.0432(3) Uani 1 1 d . . . P5 P -0.54066(11) 0.47642(10) 0.24466(6) 0.0489(3) Uani 1 1 d . . . P6 P 0.08203(11) 0.81141(9) 0.23849(6) 0.0479(3) Uani 1 1 d . . . P7 P 0.00949(11) 0.89590(9) 0.33857(6) 0.0482(3) Uani 1 1 d . . . C1 C -0.4171(3) 0.7593(3) 0.14387(13) 0.0465(12) Uani 1 1 d G A . C2 C -0.4966(3) 0.7852(3) 0.16826(11) 0.071(2) Uani 1 1 d G . . H2A H -0.4904 0.8016 0.2078 0.085 Uiso 1 1 calc R A . C3 C -0.5850(3) 0.7870(3) 0.13485(16) 0.078(2) Uani 1 1 d G A . H3A H -0.6393 0.8047 0.1515 0.093 Uiso 1 1 calc R . . C4 C -0.5941(3) 0.7629(3) 0.07706(16) 0.0681(18) Uani 1 1 d G . . H4A H -0.6546 0.7641 0.0542 0.082 Uiso 1 1 calc R A . C5 C -0.5146(4) 0.7370(3) 0.05266(11) 0.0678(18) Uani 1 1 d G A . H5A H -0.5208 0.7206 0.0132 0.081 Uiso 1 1 calc R . . C6 C -0.4261(3) 0.7352(3) 0.08607(14) 0.0575(15) Uani 1 1 d G . . H6A H -0.3718 0.7175 0.0694 0.069 Uiso 1 1 calc R A . C7 C -0.2075(3) 0.86510(18) 0.19249(17) 0.0535(14) Uani 1 1 d G A 1 C8 C -0.2139(4) 0.9237(3) 0.23501(17) 0.0675(18) Uani 1 1 d G A 1 H8 H -0.2636 0.9112 0.2620 0.081 Uiso 1 1 calc R A 1 C9 C -0.1475(5) 1.0005(2) 0.2381(2) 0.089(3) Uani 1 1 d G A 1 H9 H -0.1519 1.0406 0.2671 0.106 Uiso 1 1 calc R A 1 C10 C -0.0748(4) 1.0188(2) 0.1986(3) 0.094(3) Uani 1 1 d G A 1 H10 H -0.0294 1.0713 0.2007 0.112 Uiso 1 1 calc R A 1 C11 C -0.0684(3) 0.9602(3) 0.1561(2) 0.089(3) Uani 1 1 d G A 1 H11 H -0.0186 0.9727 0.1291 0.107 Uiso 1 1 calc R A 1 C12 C -0.1347(3) 0.8834(3) 0.15304(17) 0.0681(19) Uani 1 1 d G A 1 H12 H -0.1303 0.8433 0.1240 0.082 Uiso 1 1 calc R A 1 C13 C -0.0111(2) 0.5433(2) 0.31496(13) 0.0434(11) Uani 1 1 d G B 1 C14 C 0.0621(3) 0.5117(3) 0.28906(12) 0.0577(15) Uani 1 1 d G B 1 H14A H 0.0489 0.4901 0.2501 0.069 Uiso 1 1 calc R B 1 C15 C 0.1544(3) 0.5116(3) 0.32019(16) 0.0672(18) Uani 1 1 d G B 1 H15A H 0.2043 0.4900 0.3025 0.081 Uiso 1 1 calc R B 1 C16 C 0.1736(3) 0.5432(3) 0.37722(16) 0.0612(16) Uani 1 1 d G B 1 H16A H 0.2367 0.5432 0.3985 0.073 Uiso 1 1 calc R B 1 C17 C 0.1004(3) 0.5748(3) 0.40312(12) 0.0595(15) Uani 1 1 d G B 1 H17A H 0.1136 0.5964 0.4421 0.071 Uiso 1 1 calc R B 1 C18 C 0.0081(3) 0.5748(2) 0.37199(14) 0.0567(14) Uani 1 1 d G B 1 H18A H -0.0418 0.5964 0.3897 0.068 Uiso 1 1 calc R B 1 C19 C -0.2338(3) 0.44497(18) 0.27848(14) 0.0463(12) Uani 1 1 d G B 1 C20 C -0.2451(3) 0.3787(2) 0.23843(13) 0.0558(14) Uani 1 1 d G B 1 H20A H -0.2023 0.3824 0.2079 0.067 Uiso 1 1 calc R B 1 C21 C -0.3191(3) 0.30702(18) 0.24305(15) 0.0657(18) Uani 1 1 d G B 1 H21A H -0.3268 0.2617 0.2157 0.079 Uiso 1 1 calc R B 1 C22 C -0.3817(3) 0.3016(2) 0.28771(18) 0.0677(19) Uani 1 1 d G B 1 H22A H -0.4322 0.2527 0.2909 0.081 Uiso 1 1 calc R B 1 C23 C -0.3703(3) 0.3679(3) 0.32777(15) 0.0658(18) Uani 1 1 d G B 1 H23A H -0.4131 0.3642 0.3583 0.079 Uiso 1 1 calc R B 1 C24 C -0.2964(3) 0.4396(2) 0.32315(13) 0.0549(14) Uani 1 1 d G B 1 H24A H -0.2886 0.4849 0.3505 0.066 Uiso 1 1 calc R B 1 C25 C -0.3107(3) 0.6221(2) 0.45511(17) 0.0603(17) Uani 1 1 d G C 1 C26 C -0.3953(3) 0.5522(3) 0.45147(18) 0.0630(17) Uani 1 1 d G C 1 H26A H -0.4677 0.5493 0.4408 0.076 Uiso 1 1 calc R C 1 C27 C -0.3738(4) 0.4865(2) 0.46346(19) 0.078(2) Uani 1 1 d G C 1 H27A H -0.4316 0.4387 0.4610 0.094 Uiso 1 1 calc R C 1 C28 C -0.2678(4) 0.4908(3) 0.4791(2) 0.083(3) Uani 1 1 d G C 1 H28A H -0.2531 0.4459 0.4873 0.100 Uiso 1 1 calc R C 1 C29 C -0.1833(3) 0.5608(3) 0.4827(2) 0.082(3) Uani 1 1 d G C 1 H29A H -0.1108 0.5637 0.4934 0.099 Uiso 1 1 calc R C 1 C30 C -0.2047(3) 0.6264(3) 0.47074(18) 0.0699(19) Uani 1 1 d G C 1 H30A H -0.1470 0.6742 0.4732 0.084 Uiso 1 1 calc R C 1 C31 C -0.4022(3) 0.7436(3) 0.49611(14) 0.0577(15) Uani 1 1 d G C 1 C32 C -0.3382(3) 0.8036(3) 0.53849(17) 0.0665(17) Uani 1 1 d G C 1 H32A H -0.2627 0.8262 0.5361 0.080 Uiso 1 1 calc R C 1 C33 C -0.3846(4) 0.8304(3) 0.58441(15) 0.077(2) Uani 1 1 d G C 1 H33A H -0.3408 0.8713 0.6134 0.092 Uiso 1 1 calc R C 1 C34 C -0.4950(4) 0.7972(3) 0.58796(16) 0.083(2) Uani 1 1 d G C 1 H34A H -0.5267 0.8155 0.6193 0.100 Uiso 1 1 calc R C 1 C35 C -0.5590(3) 0.7373(3) 0.5456(2) 0.074(2) Uani 1 1 d G C 1 H35A H -0.6345 0.7146 0.5480 0.089 Uiso 1 1 calc R C 1 C36 C -0.5126(3) 0.7105(2) 0.49966(16) 0.0665(17) Uani 1 1 d G C 1 H36A H -0.5564 0.6695 0.4707 0.080 Uiso 1 1 calc R C 1 C37 C -0.5458(3) 0.4437(2) 0.08267(14) 0.0486(13) Uani 1 1 d G D 1 C38 C -0.5444(3) 0.51683(18) 0.07338(16) 0.0586(16) Uani 1 1 d G D 1 H38A H -0.4911 0.5628 0.0939 0.070 Uiso 1 1 calc R D 1 C39 C -0.6210(4) 0.5227(2) 0.03399(19) 0.075(2) Uani 1 1 d G D 1 H39A H -0.6201 0.5726 0.0276 0.089 Uiso 1 1 calc R D 1 C40 C -0.6991(3) 0.4554(3) 0.00390(17) 0.072(2) Uani 1 1 d G D 1 H40A H -0.7514 0.4594 -0.0230 0.086 Uiso 1 1 calc R D 1 C41 C -0.7005(3) 0.3823(2) 0.01320(17) 0.0652(17) Uani 1 1 d G D 1 H41A H -0.7538 0.3363 -0.0074 0.078 Uiso 1 1 calc R D 1 C42 C -0.6238(3) 0.37647(18) 0.05258(17) 0.0562(14) Uani 1 1 d G D 1 H42A H -0.6248 0.3265 0.0589 0.067 Uiso 1 1 calc R D 1 C43 C -0.4011(3) 0.35620(19) 0.10636(15) 0.0478(12) Uani 1 1 d G D 1 C44 C -0.3009(3) 0.37146(18) 0.08538(16) 0.0503(13) Uani 1 1 d G D 1 H44A H -0.2586 0.4237 0.0841 0.060 Uiso 1 1 calc R D 1 C45 C -0.2625(3) 0.3103(3) 0.06627(17) 0.0655(17) Uani 1 1 d G D 1 H45A H -0.1941 0.3207 0.0519 0.079 Uiso 1 1 calc R D 1 C46 C -0.3244(4) 0.2338(2) 0.06816(18) 0.0714(19) Uani 1 1 d G D 1 H46A H -0.2981 0.1920 0.0551 0.086 Uiso 1 1 calc R D 1 C47 C -0.4245(4) 0.21853(17) 0.08914(17) 0.070(2) Uani 1 1 d G D 1 H47A H -0.4668 0.1663 0.0904 0.084 Uiso 1 1 calc R D 1 C48 C -0.4629(3) 0.2797(2) 0.10824(16) 0.0582(15) Uani 1 1 d G D 1 H48A H -0.5314 0.2693 0.1226 0.070 Uiso 1 1 calc R D 1 C49 C -0.5197(4) 0.4018(4) 0.1912(2) 0.0495(13) Uani 1 1 d . D 1 H49A H -0.5915 0.3646 0.1742 0.059 Uiso 1 1 calc R D 1 H49B H -0.4807 0.3723 0.2095 0.059 Uiso 1 1 calc R D 1 C50 C -0.6454(3) 0.5063(3) 0.21119(19) 0.0583(16) Uani 1 1 d G D 1 C51 C -0.7382(3) 0.4512(3) 0.1807(2) 0.078(2) Uani 1 1 d G D 1 H51A H -0.7475 0.3970 0.1766 0.094 Uiso 1 1 calc R D 1 C52 C -0.8175(3) 0.4754(3) 0.1562(2) 0.098(3) Uani 1 1 d G D 1 H52A H -0.8809 0.4377 0.1353 0.118 Uiso 1 1 calc R D 1 C53 C -0.8038(4) 0.5547(4) 0.1622(3) 0.113(4) Uani 1 1 d G D 1 H53A H -0.8580 0.5712 0.1455 0.136 Uiso 1 1 calc R D 1 C54 C -0.7110(4) 0.6098(3) 0.1927(3) 0.096(3) Uani 1 1 d G D 1 H54A H -0.7017 0.6640 0.1968 0.115 Uiso 1 1 calc R D 1 C55 C -0.6318(3) 0.5856(3) 0.2172(2) 0.075(2) Uani 1 1 d G D 1 H55A H -0.5683 0.6233 0.2381 0.090 Uiso 1 1 calc R D 1 C56 C -0.6091(3) 0.4149(2) 0.29388(14) 0.0541(15) Uani 1 1 d G D 1 C57 C -0.6455(4) 0.3336(2) 0.28153(14) 0.073(2) Uani 1 1 d G D 1 H57A H -0.6389 0.3070 0.2456 0.088 Uiso 1 1 calc R D 1 C58 C -0.6915(4) 0.2913(2) 0.32169(19) 0.077(2) Uani 1 1 d G D 1 H58A H -0.7164 0.2357 0.3132 0.093 Uiso 1 1 calc R D 1 C59 C -0.7012(4) 0.3303(3) 0.37419(17) 0.073(2) Uani 1 1 d G D 1 H59A H -0.7327 0.3014 0.4016 0.088 Uiso 1 1 calc R D 1 C60 C -0.6649(4) 0.4116(3) 0.38654(13) 0.0697(19) Uani 1 1 d G D 1 H60A H -0.6715 0.4382 0.4224 0.084 Uiso 1 1 calc R D 1 C61 C -0.6188(4) 0.4539(2) 0.34639(16) 0.0611(16) Uani 1 1 d G D 1 H61A H -0.5940 0.5095 0.3548 0.073 Uiso 1 1 calc R D 1 C62 C 0.1133(4) 0.8270(2) 0.16818(14) 0.0530(13) Uani 1 1 d G E 1 C63 C 0.1632(4) 0.9009(2) 0.15634(17) 0.0678(18) Uani 1 1 d G E 1 H63A H 0.1810 0.9459 0.1853 0.081 Uiso 1 1 calc R E 1 C64 C 0.1870(4) 0.9089(3) 0.1021(2) 0.082(2) Uani 1 1 d G E 1 H64A H 0.2211 0.9594 0.0940 0.099 Uiso 1 1 calc R E 1 C65 C 0.1609(5) 0.8431(4) 0.05979(14) 0.085(2) Uani 1 1 d G E 1 H65A H 0.1772 0.8486 0.0227 0.102 Uiso 1 1 calc R E 1 C66 C 0.1110(5) 0.7692(3) 0.07163(17) 0.098(3) Uani 1 1 d G E 1 H66A H 0.0932 0.7243 0.0427 0.117 Uiso 1 1 calc R E 1 C67 C 0.0873(4) 0.7612(2) 0.12582(19) 0.074(2) Uani 1 1 d G E 1 H67A H 0.0532 0.7108 0.1339 0.089 Uiso 1 1 calc R E 1 C68 C 0.2071(2) 0.8039(2) 0.27009(18) 0.0484(12) Uani 1 1 d G E 1 C69 C 0.2029(3) 0.7403(2) 0.2951(2) 0.0645(17) Uani 1 1 d G E 1 H69A H 0.1352 0.7010 0.2956 0.077 Uiso 1 1 calc R E 1 C70 C 0.2978(3) 0.7342(2) 0.3195(2) 0.077(2) Uani 1 1 d G E 1 H70A H 0.2950 0.6907 0.3366 0.093 Uiso 1 1 calc R E 1 C71 C 0.3968(3) 0.7917(3) 0.3188(2) 0.0657(17) Uani 1 1 d G E 1 H71A H 0.4617 0.7875 0.3355 0.079 Uiso 1 1 calc R E 1 C72 C 0.4010(2) 0.8553(2) 0.2938(2) 0.0635(17) Uani 1 1 d G E 1 H72A H 0.4687 0.8946 0.2933 0.076 Uiso 1 1 calc R E 1 C73 C 0.3061(3) 0.8614(2) 0.26941(19) 0.0603(16) Uani 1 1 d G E 1 H73A H 0.3089 0.9049 0.2523 0.072 Uiso 1 1 calc R E 1 C74 C 0.0780(4) 0.9066(3) 0.2747(2) 0.0463(12) Uani 1 1 d . E 1 H74A H 0.0388 0.9284 0.2493 0.056 Uiso 1 1 calc R E 1 H74B H 0.1530 0.9435 0.2847 0.056 Uiso 1 1 calc R E 1 C75 C 0.1048(3) 0.8736(2) 0.38577(17) 0.0524(13) Uani 1 1 d G E 1 C76 C 0.0708(3) 0.8041(2) 0.4060(2) 0.0620(16) Uani 1 1 d G E 1 H76 H -0.0011 0.7689 0.3953 0.074 Uiso 1 1 calc R E 1 C77 C 0.1419(4) 0.7861(2) 0.4417(2) 0.078(2) Uani 1 1 d G E 1 H77 H 0.1187 0.7387 0.4555 0.094 Uiso 1 1 calc R E 1 C78 C 0.2471(4) 0.8376(3) 0.4573(2) 0.082(2) Uani 1 1 d G E 1 H78 H 0.2957 0.8253 0.4818 0.099 Uiso 1 1 calc R E 1 C79 C 0.2811(3) 0.9071(3) 0.4371(2) 0.096(3) Uani 1 1 d G E 1 H79 H 0.3529 0.9423 0.4478 0.115 Uiso 1 1 calc R E 1 C80 C 0.2100(3) 0.9251(3) 0.4014(2) 0.077(2) Uani 1 1 d G E 1 H80 H 0.2332 0.9726 0.3876 0.093 Uiso 1 1 calc R E 1 C81 C 0.0188(3) 0.9960(2) 0.37038(16) 0.0556(14) Uani 1 1 d G E 1 C82 C -0.0242(4) 1.0052(2) 0.42119(16) 0.0641(16) Uani 1 1 d G E 1 H82A H -0.0563 0.9609 0.4375 0.077 Uiso 1 1 calc R E 1 C83 C -0.0200(4) 1.0792(3) 0.44810(15) 0.074(2) Uani 1 1 d G E 1 H83A H -0.0494 1.0854 0.4828 0.089 Uiso 1 1 calc R E 1 C84 C 0.0270(4) 1.1440(2) 0.4242(2) 0.079(2) Uani 1 1 d G E 1 H84A H 0.0299 1.1946 0.4426 0.095 Uiso 1 1 calc R E 1 C85 C 0.0700(4) 1.1348(2) 0.3734(2) 0.075(2) Uani 1 1 d G E 1 H85A H 0.1022 1.1791 0.3570 0.091 Uiso 1 1 calc R E 1 C86 C 0.0659(4) 1.0608(3) 0.34647(15) 0.0653(16) Uani 1 1 d G E 1 H86A H 0.0953 1.0546 0.3117 0.078 Uiso 1 1 calc R E 1 O1A O 0.3355(15) 1.1320(10) 0.1932(8) 0.143(6) Uiso 0.50 1 d PD F 1 O2A O 0.2958(10) 1.0754(7) 0.2595(5) 0.087(3) Uiso 0.50 1 d PD F 1 C111 C 0.3537(12) 1.0903(8) 0.2257(6) 0.072(4) Uiso 0.50 1 d PD F 1 C121 C 0.4630(11) 1.0718(7) 0.2266(5) 0.068(3) Uiso 0.50 1 d PD F 1 F1A F 0.4963(11) 1.0765(7) 0.2785(5) 0.122(4) Uiso 0.50 1 d PD F 1 F2A F 0.4494(9) 1.0007(5) 0.2043(4) 0.098(3) Uiso 0.50 1 d PD F 1 F3A F 0.5395(9) 1.1215(6) 0.2082(4) 0.101(3) Uiso 0.50 1 d PD F 1 O1B O 0.1615(14) 1.1727(10) 0.2027(7) 0.058(4) Uiso 0.25 1 d PD G 2 O2B O 0.2329(11) 1.2645(8) 0.1521(6) 0.038(3) Uiso 0.25 1 d PD G 2 C112 C 0.162(2) 1.2266(15) 0.1779(10) 0.072(7) Uiso 0.25 1 d PD G 2 C122 C 0.053(2) 1.2501(15) 0.1785(11) 0.090(10) Uiso 0.25 1 d PD G 2 F1B F 0.047(2) 1.2947(13) 0.1442(10) 0.121(8) Uiso 0.25 1 d PD G 2 F2B F -0.025(2) 1.1897(12) 0.1647(10) 0.118(7) Uiso 0.25 1 d PD G 2 F3B F 0.059(4) 1.288(2) 0.2273(10) 0.205(18) Uiso 0.25 1 d PD G 2 O1C O 0.1912(16) 1.1040(12) 0.1226(9) 0.071(5) Uiso 0.25 1 d PD H 3 O2C O 0.2639(11) 1.2352(8) 0.1352(6) 0.039(3) Uiso 0.25 1 d PD H 3 C113 C 0.1988(15) 1.1704(13) 0.1112(8) 0.047(4) Uiso 0.25 1 d PD H 3 C123 C 0.1118(19) 1.1687(12) 0.0601(10) 0.075(8) Uiso 0.25 1 d PD H 3 F1C F 0.1531(18) 1.1668(12) 0.0138(9) 0.113(7) Uiso 0.25 1 d PD H 3 F2C F 0.0886(14) 1.2315(9) 0.0684(7) 0.081(5) Uiso 0.25 1 d PD H 3 F3C F 0.0291(19) 1.1115(11) 0.0594(11) 0.127(8) Uiso 0.25 1 d PD H 3 O201 O -0.0478(18) 1.1942(13) 0.2558(9) 0.160(7) Uiso 0.50 1 d PD I 4 C201 C 0.036(2) 1.2448(16) 0.2350(12) 0.126(8) Uiso 0.50 1 d PD I 4 H201 H 0.0724 1.2146 0.2104 0.152 Uiso 0.50 1 calc PR I 4 H202 H 0.0897 1.2787 0.2664 0.152 Uiso 0.50 1 calc PR I 4 C202 C -0.005(2) 1.2948(17) 0.2022(15) 0.169(12) Uiso 0.50 1 d PD I 4 H203 H 0.0412 1.3128 0.1728 0.203 Uiso 0.50 1 calc PR I 4 H204 H -0.0175 1.3397 0.2263 0.203 Uiso 0.50 1 calc PR I 4 C203 C -0.111(2) 1.2279(17) 0.1786(12) 0.140(9) Uiso 0.50 1 d PD I 4 H205 H -0.1645 1.2482 0.1618 0.168 Uiso 0.50 1 calc PR I 4 H206 H -0.0966 1.1886 0.1497 0.168 Uiso 0.50 1 calc PR I 4 C204 C -0.150(2) 1.193(2) 0.2273(12) 0.157(11) Uiso 0.50 1 d PD I 4 H207 H -0.1852 1.2259 0.2511 0.188 Uiso 0.50 1 calc PR I 4 H208 H -0.2021 1.1396 0.2156 0.188 Uiso 0.50 1 calc PR I 4 O301 O -0.1219(12) 1.2593(9) 0.3563(7) 0.223(6) Uiso 1 1 d D . . C301 C -0.0465(11) 1.3421(8) 0.3738(6) 0.137(4) Uiso 1 1 d D . . H301 H -0.0367 1.3680 0.3408 0.164 Uiso 1 1 calc R . . H302 H 0.0255 1.3421 0.3888 0.164 Uiso 1 1 calc R . . C302 C -0.0926(9) 1.3867(6) 0.4181(5) 0.103(3) Uiso 1 1 d D . . H303 H -0.0342 1.4284 0.4436 0.123 Uiso 1 1 calc R . . H304 H -0.1421 1.4101 0.4010 0.123 Uiso 1 1 calc R . . C303 C -0.1492(7) 1.3277(5) 0.4462(4) 0.085(2) Uiso 1 1 d D . . H305 H -0.2159 1.3373 0.4583 0.101 Uiso 1 1 calc R . . H306 H -0.1032 1.3280 0.4800 0.101 Uiso 1 1 calc R . . C304 C -0.1778(12) 1.2519(8) 0.4086(6) 0.136(4) Uiso 1 1 d D . . H307 H -0.2574 1.2309 0.3984 0.164 Uiso 1 1 calc R . . H308 H -0.1563 1.2146 0.4279 0.164 Uiso 1 1 calc R . . O401 O 0.4387(10) 1.0329(7) 0.5568(5) 0.171(4) Uiso 1 1 d D . . C401 C 0.3588(13) 1.0696(10) 0.5730(7) 0.156(5) Uiso 1 1 d D . . H401 H 0.3910 1.1268 0.5755 0.187 Uiso 1 1 calc R . . H402 H 0.2961 1.0501 0.5437 0.187 Uiso 1 1 calc R . . C402 C 0.3213(10) 1.0546(7) 0.6257(5) 0.111(3) Uiso 1 1 d D . . H403 H 0.2451 1.0533 0.6272 0.134 Uiso 1 1 calc R . . H404 H 0.3678 1.0938 0.6575 0.134 Uiso 1 1 calc R . . C403 C 0.3316(13) 0.9757(9) 0.6252(7) 0.164(6) Uiso 1 1 d D . . H405 H 0.2640 0.9336 0.6076 0.197 Uiso 1 1 calc R . . H406 H 0.3491 0.9684 0.6635 0.197 Uiso 1 1 calc R . . C404 C 0.4291(9) 0.9772(7) 0.5884(5) 0.107(3) Uiso 1 1 d D . . H407 H 0.4973 0.9893 0.6131 0.129 Uiso 1 1 calc R . . H408 H 0.4146 0.9255 0.5640 0.129 Uiso 1 1 calc R . . O501 O 0.726(2) 1.0650(15) 0.0459(10) 0.154(11) Uiso 0.50 1 d PD J 7 C501 C 0.676(3) 1.0467(13) 0.0962(11) 0.133(9) Uiso 0.50 1 d PD J 7 H50A H 0.7306 1.0737 0.1291 0.160 Uiso 0.50 1 calc PR J 7 H50B H 0.6155 1.0679 0.0995 0.160 Uiso 0.50 1 calc PR J 7 O511 O 0.6972(12) 1.0493(8) 0.0373(5) 0.072(3) Uiso 0.50 1 d PD J 8 C511 C 0.7291(18) 1.0341(12) 0.0905(9) 0.102(6) Uiso 0.50 1 d PD J 8 H51B H 0.7383 1.0795 0.1209 0.123 Uiso 0.50 1 calc PR J 8 H51C H 0.7977 1.0219 0.0899 0.123 Uiso 0.50 1 calc PR J 8 C502 C 0.6359(11) 0.9645(7) 0.0978(6) 0.122(4) Uiso 1 1 d D . . H50C H 0.5565 0.9464 0.0996 0.147 Uiso 1 1 calc R J 7 H50D H 0.6724 0.9525 0.1302 0.147 Uiso 1 1 calc R J 7 C503 C 0.665(2) 0.9282(14) 0.0430(10) 0.135(9) Uiso 0.50 1 d PD J 7 H50E H 0.7153 0.8994 0.0499 0.162 Uiso 0.50 1 calc PR J 7 H50F H 0.5986 0.8913 0.0198 0.162 Uiso 0.50 1 calc PR J 7 C504 C 0.717(2) 0.9943(14) 0.0141(11) 0.131(8) Uiso 0.50 1 d PD J 7 H50G H 0.7907 0.9935 0.0061 0.158 Uiso 0.50 1 calc PR J 7 H50H H 0.6740 0.9873 -0.0222 0.158 Uiso 0.50 1 calc PR J 7 C513 C 0.545(2) 0.9706(18) 0.0622(11) 0.146(10) Uiso 0.50 1 d PD J 8 H51D H 0.5079 1.0039 0.0836 0.175 Uiso 0.50 1 calc PR J 8 H51E H 0.4909 0.9183 0.0475 0.175 Uiso 0.50 1 calc PR J 8 C514 C 0.5977(16) 1.0072(14) 0.0155(9) 0.113(7) Uiso 0.50 1 d PD J 8 H51F H 0.5983 0.9665 -0.0166 0.135 Uiso 0.50 1 calc PR J 8 H51G H 0.5587 1.0407 0.0025 0.135 Uiso 0.50 1 calc PR J 8 O601 O -0.989(3) 0.5237(17) -0.0360(12) 0.218(11) Uiso 0.50 1 d PD . . C601 C -1.078(2) 0.4534(15) -0.0268(11) 0.229(10) Uiso 1 1 d D . . C602 C -1.105(3) 0.4656(17) 0.0282(13) 0.149(10) Uiso 0.50 1 d PD . . C603 C -1.024(2) 0.5454(17) 0.0486(13) 0.150(10) Uiso 0.50 1 d PD . . 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 0.04172(19) 0.0557(2) 0.0439(2) 0.00964(17) 0.00425(16) 0.01218(17) Ag2 0.0445(2) 0.0644(3) 0.0535(2) 0.0111(2) 0.00675(18) 0.01811(19) Ag3 0.0435(2) 0.0682(3) 0.03663(19) 0.00756(17) 0.00330(15) 0.02274(19) Ag4 0.0468(2) 0.0698(3) 0.0418(2) 0.01111(19) 0.00902(16) 0.0284(2) S1 0.0477(6) 0.0594(8) 0.0423(6) 0.0167(6) 0.0102(5) 0.0218(6) S2 0.0425(6) 0.0672(8) 0.0340(6) 0.0160(6) 0.0040(5) 0.0236(6) P1 0.0421(6) 0.0574(8) 0.0352(6) 0.0146(6) 0.0039(5) 0.0199(6) S3 0.0428(6) 0.0612(8) 0.0348(6) 0.0112(5) 0.0080(5) 0.0206(6) S4 0.0466(6) 0.0652(8) 0.0427(7) 0.0111(6) 0.0076(5) 0.0321(6) P2 0.0375(6) 0.0583(8) 0.0349(6) 0.0096(5) 0.0052(5) 0.0219(6) S5 0.0689(9) 0.0894(12) 0.0359(7) 0.0065(7) 0.0100(7) 0.0276(9) S6 0.0553(7) 0.0764(9) 0.0376(6) 0.0191(6) 0.0121(6) 0.0413(7) P3 0.0592(8) 0.0781(10) 0.0333(6) 0.0155(6) 0.0136(6) 0.0414(8) P4 0.0381(6) 0.0561(7) 0.0341(6) 0.0126(5) 0.0034(5) 0.0118(6) P5 0.0386(6) 0.0772(10) 0.0399(7) 0.0222(7) 0.0110(5) 0.0252(7) P6 0.0411(6) 0.0616(8) 0.0436(7) 0.0078(6) 0.0068(5) 0.0214(6) P7 0.0437(7) 0.0640(8) 0.0385(7) 0.0056(6) 0.0011(5) 0.0222(6) C1 0.046(3) 0.065(3) 0.035(2) 0.018(2) 0.005(2) 0.024(2) C2 0.055(3) 0.132(6) 0.041(3) 0.024(4) 0.006(3) 0.049(4) C3 0.061(4) 0.143(7) 0.047(3) 0.027(4) 0.008(3) 0.054(4) C4 0.061(4) 0.089(5) 0.057(4) 0.016(3) -0.012(3) 0.030(4) C5 0.087(5) 0.076(4) 0.043(3) 0.006(3) -0.014(3) 0.036(4) C6 0.070(4) 0.071(4) 0.040(3) 0.005(3) -0.001(3) 0.038(3) C7 0.052(3) 0.062(3) 0.051(3) 0.019(3) -0.007(2) 0.022(3) C8 0.073(4) 0.062(4) 0.070(4) 0.012(3) -0.006(3) 0.028(3) C9 0.101(6) 0.050(4) 0.104(6) 0.005(4) -0.028(5) 0.019(4) C10 0.079(5) 0.066(5) 0.130(8) 0.045(5) -0.020(5) 0.008(4) C11 0.066(4) 0.081(5) 0.125(8) 0.056(5) -0.007(5) 0.015(4) C12 0.052(3) 0.074(4) 0.084(5) 0.042(4) 0.005(3) 0.015(3) C13 0.039(2) 0.054(3) 0.042(3) 0.009(2) 0.003(2) 0.022(2) C14 0.050(3) 0.085(4) 0.049(3) 0.009(3) 0.010(3) 0.039(3) C15 0.053(3) 0.099(5) 0.065(4) 0.014(4) 0.010(3) 0.047(4) C16 0.047(3) 0.082(4) 0.061(4) 0.016(3) -0.001(3) 0.030(3) C17 0.064(3) 0.072(4) 0.048(3) 0.005(3) -0.008(3) 0.035(3) C18 0.059(3) 0.073(4) 0.047(3) 0.004(3) -0.001(3) 0.038(3) C19 0.039(2) 0.069(3) 0.035(2) 0.017(2) 0.0021(19) 0.021(2) C20 0.056(3) 0.069(4) 0.039(3) 0.008(3) 0.006(2) 0.017(3) C21 0.070(4) 0.066(4) 0.049(3) 0.016(3) -0.008(3) 0.004(3) C22 0.057(3) 0.083(5) 0.059(4) 0.033(4) 0.001(3) 0.008(3) C23 0.056(3) 0.091(5) 0.057(4) 0.036(4) 0.012(3) 0.022(3) C24 0.051(3) 0.079(4) 0.044(3) 0.026(3) 0.008(2) 0.026(3) C25 0.069(4) 0.107(5) 0.029(2) 0.020(3) 0.013(2) 0.058(4) C26 0.072(4) 0.087(5) 0.052(3) 0.035(3) 0.020(3) 0.045(4) C27 0.108(6) 0.116(6) 0.053(4) 0.047(4) 0.033(4) 0.078(5) C28 0.115(6) 0.134(7) 0.051(4) 0.044(4) 0.032(4) 0.093(6) C29 0.088(5) 0.146(8) 0.055(4) 0.035(5) 0.017(4) 0.087(6) C30 0.076(4) 0.114(6) 0.041(3) 0.014(3) 0.004(3) 0.061(4) C31 0.077(4) 0.084(4) 0.038(3) 0.024(3) 0.021(3) 0.054(4) C32 0.080(4) 0.093(5) 0.041(3) 0.010(3) 0.009(3) 0.050(4) C33 0.108(6) 0.099(6) 0.045(3) 0.012(3) 0.021(4) 0.062(5) C34 0.127(7) 0.106(6) 0.060(4) 0.034(4) 0.048(5) 0.084(6) C35 0.086(5) 0.102(6) 0.063(4) 0.032(4) 0.040(4) 0.057(5) C36 0.080(4) 0.081(4) 0.058(4) 0.024(3) 0.026(3) 0.045(4) C37 0.044(3) 0.067(3) 0.033(2) 0.013(2) 0.007(2) 0.015(2) C38 0.058(3) 0.068(4) 0.054(3) 0.030(3) -0.001(3) 0.016(3) C39 0.073(4) 0.093(5) 0.067(4) 0.033(4) -0.002(3) 0.034(4) C40 0.061(4) 0.105(6) 0.054(4) 0.029(4) -0.004(3) 0.029(4) C41 0.048(3) 0.087(5) 0.052(3) 0.007(3) -0.004(3) 0.016(3) C42 0.048(3) 0.072(4) 0.048(3) 0.012(3) -0.002(2) 0.019(3) C43 0.049(3) 0.060(3) 0.033(2) 0.009(2) -0.002(2) 0.017(2) C44 0.053(3) 0.058(3) 0.041(3) 0.008(2) 0.007(2) 0.020(3) C45 0.068(4) 0.084(5) 0.052(3) 0.012(3) 0.010(3) 0.037(4) C46 0.104(6) 0.072(4) 0.046(3) 0.009(3) 0.002(4) 0.043(4) C47 0.101(5) 0.065(4) 0.040(3) 0.012(3) -0.005(3) 0.021(4) C48 0.068(4) 0.057(3) 0.045(3) 0.015(3) -0.002(3) 0.012(3) C49 0.041(2) 0.067(3) 0.040(3) 0.018(2) 0.005(2) 0.013(2) C50 0.044(3) 0.095(5) 0.054(3) 0.036(3) 0.020(2) 0.035(3) C51 0.045(3) 0.119(6) 0.086(5) 0.050(5) 0.013(3) 0.033(4) C52 0.051(4) 0.159(9) 0.104(7) 0.072(7) 0.006(4) 0.037(5) C53 0.061(4) 0.201(12) 0.117(8) 0.092(8) 0.014(5) 0.068(6) C54 0.084(5) 0.138(8) 0.104(7) 0.061(6) 0.020(5) 0.069(6) C55 0.062(4) 0.110(6) 0.078(5) 0.043(5) 0.017(3) 0.049(4) C56 0.039(2) 0.087(4) 0.048(3) 0.033(3) 0.010(2) 0.026(3) C57 0.076(4) 0.089(5) 0.061(4) 0.031(4) 0.027(3) 0.025(4) C58 0.081(5) 0.091(5) 0.070(5) 0.036(4) 0.025(4) 0.029(4) C59 0.070(4) 0.109(6) 0.059(4) 0.047(4) 0.022(3) 0.037(4) C60 0.076(4) 0.102(5) 0.053(4) 0.036(4) 0.025(3) 0.047(4) C61 0.062(3) 0.093(5) 0.049(3) 0.038(3) 0.020(3) 0.041(3) C62 0.045(3) 0.076(4) 0.045(3) 0.015(3) 0.010(2) 0.026(3) C63 0.081(4) 0.084(5) 0.052(3) 0.027(3) 0.018(3) 0.037(4) C64 0.096(6) 0.102(6) 0.069(5) 0.040(4) 0.026(4) 0.047(5) C65 0.090(5) 0.125(7) 0.053(4) 0.026(4) 0.024(4) 0.046(5) C66 0.101(6) 0.120(7) 0.056(4) -0.008(4) 0.023(4) 0.024(6) C67 0.080(5) 0.078(5) 0.059(4) 0.005(3) 0.023(4) 0.020(4) C68 0.046(3) 0.059(3) 0.046(3) 0.009(2) 0.011(2) 0.026(3) C69 0.059(3) 0.057(3) 0.086(5) 0.012(3) 0.011(3) 0.030(3) C70 0.067(4) 0.074(4) 0.109(6) 0.030(4) 0.013(4) 0.043(4) C71 0.060(4) 0.082(4) 0.067(4) 0.009(3) 0.001(3) 0.043(4) C72 0.043(3) 0.082(4) 0.067(4) 0.022(3) 0.002(3) 0.021(3) C73 0.044(3) 0.081(4) 0.060(4) 0.027(3) 0.006(3) 0.021(3) C74 0.040(2) 0.062(3) 0.039(3) 0.006(2) 0.005(2) 0.023(2) C75 0.051(3) 0.071(4) 0.039(3) 0.003(2) 0.001(2) 0.028(3) C76 0.067(4) 0.062(4) 0.062(4) 0.004(3) -0.009(3) 0.034(3) C77 0.098(6) 0.081(5) 0.069(4) 0.004(4) -0.009(4) 0.056(4) C78 0.081(5) 0.106(6) 0.073(5) 0.012(4) -0.015(4) 0.054(5) C79 0.056(4) 0.145(8) 0.075(5) 0.017(5) -0.024(4) 0.023(5) C80 0.051(3) 0.105(6) 0.074(5) 0.030(4) -0.004(3) 0.018(4) C81 0.050(3) 0.063(3) 0.051(3) 0.004(3) -0.009(3) 0.021(3) C82 0.065(4) 0.080(4) 0.047(3) 0.003(3) 0.000(3) 0.029(3) C83 0.087(5) 0.084(5) 0.048(3) -0.008(3) -0.004(3) 0.036(4) C84 0.085(5) 0.086(5) 0.069(5) -0.019(4) -0.018(4) 0.050(4) C85 0.075(4) 0.078(5) 0.080(5) 0.012(4) 0.000(4) 0.036(4) C86 0.065(4) 0.078(4) 0.061(4) 0.005(3) 0.011(3) 0.038(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Ag1 P4 2.4015(14) . ? Ag1 S1 2.5058(14) . ? Ag1 S3 2.6778(14) . ? Ag1 Ag4 3.2214(6) . ? Ag1 Ag2 3.3360(6) . ? Ag2 P6 2.4080(15) . ? Ag2 S4 2.6289(15) . ? Ag2 S1 2.6889(14) . ? Ag2 S3 2.9285(16) . ? Ag2 Ag3 3.1091(7) . ? Ag3 P7 2.4276(15) . ? Ag3 S2 2.4798(13) . ? Ag3 S5 2.5444(16) . ? Ag4 P5 2.4393(16) . ? Ag4 S4 2.5309(14) . ? Ag4 S6 2.6096(16) . ? Ag4 S2 2.8949(15) . ? S1 P1 2.026(2) . ? S2 P1 2.0131(18) . ? P1 C7 1.815(3) . ? P1 C1 1.819(3) . ? S3 P2 2.0034(18) . ? S4 P2 2.027(2) . ? P2 C19 1.818(3) . ? P2 C13 1.819(3) . ? S5 P3 1.992(2) . ? S6 P3 2.003(2) . ? P3 C31 1.832(3) . ? P3 C25 1.846(3) . ? P4 C49 1.826(5) . ? P4 C37 1.829(3) . ? P4 C43 1.833(3) . ? P5 C49 1.824(7) . ? P5 C50 1.827(3) . ? P5 C56 1.849(3) . ? P6 C68 1.822(3) . ? P6 C62 1.825(3) . ? P6 C74 1.839(6) . ? P7 C75 1.833(3) . ? P7 C81 1.835(4) . ? P7 C74 1.840(6) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C50 C51 1.3900 . ? C50 C55 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C56 C57 1.3900 . ? C56 C61 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C60 C61 1.3900 . ? C62 C63 1.3900 . ? C62 C67 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C68 C69 1.3900 . ? C68 C73 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C75 C76 1.3900 . ? C75 C80 1.3900 . ? C76 C77 1.3900 . ? C77 C78 1.3900 . ? C78 C79 1.3900 . ? C79 C80 1.3900 . ? C81 C82 1.3900 . ? C81 C86 1.3900 . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? C84 C85 1.3900 . ? C85 C86 1.3900 . ? O1A C111 1.25(2) . ? O2A C111 1.151(19) . ? C111 C121 1.57(2) . ? C121 F3A 1.278(13) . ? C121 F2A 1.279(13) . ? C121 F1A 1.294(13) . ? O1B C112 1.24(3) . ? O2B C112 1.23(3) . ? C112 C122 1.62(4) . ? C122 F2B 1.227(18) . ? C122 F3B 1.259(18) . ? C122 F1B 1.275(18) . ? O1C C113 1.27(3) . ? O2C C113 1.25(3) . ? C113 C123 1.63(3) . ? C123 F3C 1.242(17) . ? C123 F2C 1.269(17) . ? C123 F1C 1.274(17) . ? O201 C201 1.37(2) . ? O201 C204 1.47(2) . ? C201 C202 1.51(3) . ? C202 C203 1.54(2) . ? C203 C204 1.47(2) . ? O301 C304 1.502(16) . ? O301 C301 1.504(16) . ? C301 C302 1.509(15) . ? C302 C303 1.406(12) . ? C303 C304 1.460(14) . ? O401 C404 1.355(12) . ? O401 C401 1.446(16) . ? C401 C402 1.433(15) . ? C402 C403 1.492(16) . ? C403 C404 1.587(16) . ? O501 C504 1.37(2) . ? O501 C501 1.45(2) . ? C501 C502 1.44(2) . ? O511 C514 1.314(19) . ? O511 C511 1.44(2) . ? C511 C502 1.503(19) . ? C502 C513 1.48(2) . ? C502 C503 1.51(2) . ? C503 C504 1.50(2) . ? C513 C514 1.50(2) . ? O601 C602 1.19(4) 2_365 ? O601 C603 1.32(4) 2_365 ? O601 C601 1.49(2) . ? O601 C601 1.64(2) 2_365 ? C601 C602 1.40(2) . ? C601 C603 1.45(2) 2_365 ? C601 O601 1.64(2) 2_365 ? C602 O601 1.19(4) 2_365 ? C602 C603 1.50(3) . ? C603 O601 1.32(4) 2_365 ? C603 C601 1.45(2) 2_365 ? 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 S1 140.08(5) . . ? P4 Ag1 S3 115.10(5) . . ? S1 Ag1 S3 95.31(4) . . ? P4 Ag1 Ag4 93.92(4) . . ? S1 Ag1 Ag4 103.32(4) . . ? S3 Ag1 Ag4 104.34(3) . . ? P4 Ag1 Ag2 167.39(3) . . ? S1 Ag1 Ag2 52.50(3) . . ? S3 Ag1 Ag2 57.03(3) . . ? Ag4 Ag1 Ag2 79.707(15) . . ? P6 Ag2 S4 136.81(5) . . ? P6 Ag2 S1 109.10(5) . . ? S4 Ag2 S1 112.09(4) . . ? P6 Ag2 S3 121.25(5) . . ? S4 Ag2 S3 74.60(4) . . ? S1 Ag2 S3 85.94(4) . . ? P6 Ag2 Ag3 94.20(4) . . ? S4 Ag2 Ag3 66.47(4) . . ? S1 Ag2 Ag3 100.19(4) . . ? S3 Ag2 Ag3 140.04(3) . . ? P6 Ag2 Ag1 150.28(4) . . ? S4 Ag2 Ag1 72.14(3) . . ? S1 Ag2 Ag1 47.67(3) . . ? S3 Ag2 Ag1 50.10(3) . . ? Ag3 Ag2 Ag1 107.024(17) . . ? P7 Ag3 S2 142.21(5) . . ? P7 Ag3 S5 102.58(5) . . ? S2 Ag3 S5 113.55(5) . . ? P7 Ag3 Ag2 83.07(4) . . ? S2 Ag3 Ag2 82.40(4) . . ? S5 Ag3 Ag2 129.58(5) . . ? P5 Ag4 S4 138.32(5) . . ? P5 Ag4 S6 107.25(5) . . ? S4 Ag4 S6 107.08(5) . . ? P5 Ag4 S2 124.80(4) . . ? S4 Ag4 S2 86.47(4) . . ? S6 Ag4 S2 75.37(4) . . ? P5 Ag4 Ag1 82.36(4) . . ? S4 Ag4 Ag1 75.36(3) . . ? S6 Ag4 Ag1 156.57(4) . . ? S2 Ag4 Ag1 81.61(3) . . ? P1 S1 Ag1 109.69(7) . . ? P1 S1 Ag2 95.03(6) . . ? Ag1 S1 Ag2 79.83(4) . . ? P1 S2 Ag3 105.17(7) . . ? P1 S2 Ag4 119.53(8) . . ? Ag3 S2 Ag4 94.37(4) . . ? C7 P1 C1 104.2(2) . . ? C7 P1 S2 111.06(16) . . ? C1 P1 S2 107.39(14) . . ? C7 P1 S1 106.83(16) . . ? C1 P1 S1 110.07(15) . . ? S2 P1 S1 116.60(8) . . ? P2 S3 Ag1 91.60(6) . . ? P2 S3 Ag2 78.95(6) . . ? Ag1 S3 Ag2 72.88(4) . . ? P2 S4 Ag4 109.50(7) . . ? P2 S4 Ag2 86.35(6) . . ? Ag4 S4 Ag2 109.08(5) . . ? C19 P2 C13 105.61(18) . . ? C19 P2 S3 111.03(13) . . ? C13 P2 S3 109.35(14) . . ? C19 P2 S4 109.31(14) . . ? C13 P2 S4 107.34(14) . . ? S3 P2 S4 113.81(8) . . ? P3 S5 Ag3 112.70(8) . . ? P3 S6 Ag4 108.80(7) . . ? C31 P3 C25 104.4(2) . . ? C31 P3 S5 108.02(17) . . ? C25 P3 S5 108.75(16) . . ? C31 P3 S6 107.39(16) . . ? C25 P3 S6 107.96(17) . . ? S5 P3 S6 119.32(9) . . ? C49 P4 C37 105.0(2) . . ? C49 P4 C43 100.6(2) . . ? C37 P4 C43 106.21(18) . . ? C49 P4 Ag1 112.57(19) . . ? C37 P4 Ag1 115.92(13) . . ? C43 P4 Ag1 114.98(13) . . ? C49 P5 C50 104.7(2) . . ? C49 P5 C56 100.2(2) . . ? C50 P5 C56 105.71(19) . . ? C49 P5 Ag4 120.03(18) . . ? C50 P5 Ag4 110.56(17) . . ? C56 P5 Ag4 114.25(15) . . ? C68 P6 C62 103.3(2) . . ? C68 P6 C74 104.1(2) . . ? C62 P6 C74 104.2(2) . . ? C68 P6 Ag2 118.07(13) . . ? C62 P6 Ag2 113.09(15) . . ? C74 P6 Ag2 112.67(18) . . ? C75 P7 C81 103.1(2) . . ? C75 P7 C74 103.9(2) . . ? C81 P7 C74 104.4(2) . . ? C75 P7 Ag3 113.00(14) . . ? C81 P7 Ag3 113.06(15) . . ? C74 P7 Ag3 117.85(18) . . ? C2 C1 C6 120.0 . . ? C2 C1 P1 119.1(2) . . ? C6 C1 P1 120.7(2) . . ? C3 C2 C1 120.0 . . ? C2 C3 C4 120.0 . . ? C3 C4 C5 120.0 . . ? C6 C5 C4 120.0 . . ? C5 C6 C1 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 P1 119.8(2) . . ? C12 C7 P1 120.2(2) . . ? C7 C8 C9 120.0 . . ? C10 C9 C8 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C11 C12 C7 120.0 . . ? C14 C13 C18 120.0 . . ? C14 C13 P2 119.0(2) . . ? C18 C13 P2 120.9(2) . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P2 120.3(2) . . ? C24 C19 P2 119.7(2) . . ? C19 C20 C21 120.0 . . ? C20 C21 C22 120.0 . . ? C23 C22 C21 120.0 . . ? C22 C23 C24 120.0 . . ? C23 C24 C19 120.0 . . ? C26 C25 C30 120.0 . . ? C26 C25 P3 118.8(2) . . ? C30 C25 P3 121.2(2) . . ? C27 C26 C25 120.0 . . ? C26 C27 C28 120.0 . . ? C27 C28 C29 120.0 . . ? C30 C29 C28 120.0 . . ? C29 C30 C25 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P3 120.4(3) . . ? C36 C31 P3 119.6(3) . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C31 120.0 . . ? C38 C37 C42 120.0 . . ? C38 C37 P4 118.1(2) . . ? C42 C37 P4 121.9(2) . . ? C37 C38 C39 120.0 . . ? C40 C39 C38 120.0 . . ? C39 C40 C41 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C37 120.0 . . ? C44 C43 C48 120.0 . . ? C44 C43 P4 118.1(2) . . ? C48 C43 P4 121.8(2) . . ? C43 C44 C45 120.0 . . ? C44 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 120.0 . . ? C47 C48 C43 120.0 . . ? P5 C49 P4 114.7(3) . . ? C51 C50 C55 120.0 . . ? C51 C50 P5 121.1(3) . . ? C55 C50 P5 118.9(3) . . ? C52 C51 C50 120.0 . . ? C51 C52 C53 120.0 . . ? C52 C53 C54 120.0 . . ? C55 C54 C53 120.0 . . ? C54 C55 C50 120.0 . . ? C57 C56 C61 120.0 . . ? C57 C56 P5 123.3(2) . . ? C61 C56 P5 116.7(2) . . ? C56 C57 C58 120.0 . . ? C57 C58 C59 120.0 . . ? C60 C59 C58 120.0 . . ? C61 C60 C59 120.0 . . ? C60 C61 C56 120.0 . . ? C63 C62 C67 120.0 . . ? C63 C62 P6 122.7(2) . . ? C67 C62 P6 117.3(2) . . ? C64 C63 C62 120.0 . . ? C65 C64 C63 120.0 . . ? C64 C65 C66 120.0 . . ? C67 C66 C65 120.0 . . ? C66 C67 C62 120.0 . . ? C69 C68 C73 120.0 . . ? C69 C68 P6 119.5(2) . . ? C73 C68 P6 120.5(2) . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C72 C71 C70 120.0 . . ? C71 C72 C73 120.0 . . ? C72 C73 C68 120.0 . . ? P6 C74 P7 110.6(3) . . ? C76 C75 C80 120.0 . . ? C76 C75 P7 119.2(2) . . ? C80 C75 P7 120.8(2) . . ? C77 C76 C75 120.0 . . ? C76 C77 C78 120.0 . . ? C77 C78 C79 120.0 . . ? C80 C79 C78 120.0 . . ? C79 C80 C75 120.0 . . ? C82 C81 C86 120.0 . . ? C82 C81 P7 116.4(3) . . ? C86 C81 P7 123.6(3) . . ? C81 C82 C83 120.0 . . ? C82 C83 C84 120.0 . . ? C85 C84 C83 120.0 . . ? C86 C85 C84 120.0 . . ? C85 C86 C81 120.0 . . ? O2A C111 O1A 118.0(18) . . ? O2A C111 C121 121.3(14) . . ? O1A C111 C121 119.8(16) . . ? F3A C121 F2A 113.6(13) . . ? F3A C121 F1A 105.4(11) . . ? F2A C121 F1A 103.6(11) . . ? F3A C121 C111 113.7(12) . . ? F2A C121 C111 112.2(11) . . ? F1A C121 C111 107.2(12) . . ? O2B C112 O1B 130(3) . . ? O2B C112 C122 115(2) . . ? O1B C112 C122 115(2) . . ? F2B C122 F3B 117(2) . . ? F2B C122 F1B 107.3(19) . . ? F3B C122 F1B 108(2) . . ? F2B C122 C112 108(2) . . ? F3B C122 C112 104(3) . . ? F1B C122 C112 113(2) . . ? O2C C113 O1C 127(2) . . ? O2C C113 C123 118.2(17) . . ? O1C C113 C123 114.8(18) . . ? F3C C123 F2C 110.2(18) . . ? F3C C123 F1C 112.9(19) . . ? F2C C123 F1C 105.7(17) . . ? F3C C123 C113 108(2) . . ? F2C C123 C113 109.6(18) . . ? F1C C123 C113 110.8(19) . . ? C201 O201 C204 108(2) . . ? O201 C201 C202 111(2) . . ? C201 C202 C203 93(2) . . ? C204 C203 C202 105(2) . . ? O201 C204 C203 100(2) . . ? C304 O301 C301 98.8(12) . . ? O301 C301 C302 110.0(12) . . ? C303 C302 C301 102.1(9) . . ? C302 C303 C304 109.2(10) . . ? C303 C304 O301 110.8(11) . . ? C404 O401 C401 105.8(12) . . ? C402 C401 O401 112.7(13) . . ? C401 C402 C403 100.7(12) . . ? C402 C403 C404 102.6(11) . . ? O401 C404 C403 108.3(11) . . ? C504 O501 C501 105(2) . . ? C502 C501 O501 115(2) . . ? C514 O511 C511 114.7(16) . . ? O511 C511 C502 103.2(14) . . ? C501 C502 C513 80.4(18) . . ? C501 C502 C511 31.6(14) . . ? C513 C502 C511 102.7(15) . . ? C501 C502 C503 102.1(17) . . ? C513 C502 C503 83.9(18) . . ? C511 C502 C503 82.6(15) . . ? C504 C503 C502 106.4(19) . . ? O501 C504 C503 112(2) . . ? C502 C513 C514 104.1(19) . . ? O511 C514 C513 105.1(18) . . ? C602 O601 C603 73(2) 2_365 2_365 ? C602 O601 C601 126(3) 2_365 . ? C603 O601 C601 61.7(15) 2_365 . ? C602 O601 C601 56.8(15) 2_365 2_365 ? C603 O601 C601 95(2) 2_365 2_365 ? C601 O601 C601 97(2) . 2_365 ? C602 C601 C603 132(3) . 2_365 ? C602 C601 O601 110(3) . . ? C603 C601 O601 53.4(17) 2_365 . ? C602 C601 O601 45.0(17) . 2_365 ? C603 C601 O601 87(2) 2_365 2_365 ? O601 C601 O601 83(2) . 2_365 ? O601 C602 C601 78(2) 2_365 . ? O601 C602 C603 58(2) 2_365 . ? C601 C602 C603 98(2) . . ? O601 C603 C601 64.9(17) 2_365 2_365 ? O601 C603 C602 49.3(19) 2_365 . ? C601 C603 C602 108(2) 2_365 . ? _diffrn_measured_fraction_theta_max 0.918 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.938 _refine_diff_density_max 1.468 _refine_diff_density_min -1.062 _refine_diff_density_rms 0.194 #=================================================== data_4 _database_code_depnum_ccdc_archive 'CCDC 261883' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C192 H160 Ag20 P16 S34' _chemical_formula_weight 6210.16 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' 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' P P 0.1023 0.0942 '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 14.5801(8) _cell_length_b 25.5104(10) _cell_length_c 29.2566(3) _cell_angle_alpha 80.152(3) _cell_angle_beta 89.249(4) _cell_angle_gamma 81.269(4) _cell_volume 10596.3(7) _cell_formula_units_Z 2 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 21756 _cell_measurement_theta_min 1.38 _cell_measurement_theta_max 27.01 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.946 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6072 _exptl_absorpt_coefficient_mu 2.306 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe IPDS II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean 6.667 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56220 _diffrn_reflns_av_R_equivalents 0.0705 _diffrn_reflns_av_sigmaI/netI 0.1581 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -36 _diffrn_reflns_limit_l_max 36 _diffrn_reflns_theta_min 1.41 _diffrn_reflns_theta_max 26.00 _reflns_number_total 37400 _reflns_number_gt 16269 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'WinXpose 1.05 (Stoe & Cie GmbH, 2000)' _computing_cell_refinement 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_data_reduction 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_structure_solution 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_structure_refinement 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_molecular_graphics 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_publication_material 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _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. Some Ag and S atoms refined as major/minor disorder pairs. Others with rather prolate thermal ellipsoids presumably also slightly disordered. Aromatic rings refined as rigid hexagons. Carbon atoms refined isotropically to keep the number of parameters manageable. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^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 37400 _refine_ls_number_parameters 1114 _refine_ls_number_restraints 34 _refine_ls_R_factor_all 0.1742 _refine_ls_R_factor_gt 0.0756 _refine_ls_wR_factor_ref 0.1573 _refine_ls_wR_factor_gt 0.1334 _refine_ls_goodness_of_fit_ref 0.964 _refine_ls_restrained_S_all 0.967 _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 Ag1A Ag 0.7832(2) -0.27504(12) 0.48356(8) 0.0591(6) Uani 0.80 1 d PU A 1 Ag1B Ag 0.7880(8) -0.2888(4) 0.4683(3) 0.054(2) Uani 0.20 1 d PU A 2 Ag2 Ag 0.98658(10) -0.28886(6) 0.43701(4) 0.0710(4) Uani 1 1 d . . . Ag3A Ag 0.9209(5) -0.2131(3) 0.3421(3) 0.0616(17) Uani 0.60 1 d PU A 3 Ag3B Ag 0.9477(8) -0.2185(4) 0.3418(4) 0.067(3) Uani 0.40 1 d PU A 4 Ag4 Ag 0.87472(6) -0.28216(4) 0.27334(3) 0.0385(2) Uani 1 1 d . . . Ag5A Ag 0.70095(16) -0.21362(8) 0.30306(7) 0.0614(6) Uani 0.80 1 d PU A 1 Ag5B Ag 0.7160(6) -0.2000(4) 0.3230(3) 0.074(2) Uani 0.20 1 d PU A 2 Ag6 Ag 0.61103(9) -0.28858(5) 0.37183(3) 0.0619(3) Uani 1 1 d . . . Ag7 Ag 0.60455(9) -0.21505(5) 0.44452(3) 0.0594(3) Uani 1 1 d . A . Ag8 Ag 0.92092(8) -0.20981(5) 0.51072(3) 0.0539(3) Uani 1 1 d . A . Ag9 Ag 0.81911(9) -0.17072(5) 0.41756(3) 0.0593(3) Uani 1 1 d . . . Ag10 Ag 0.87121(9) -0.33305(5) 0.37263(3) 0.0657(3) Uani 1 1 d . A . S1 S 0.7836(3) -0.24966(16) 0.38881(11) 0.0529(9) Uani 1 1 d . A . S2 S 0.7653(2) -0.20678(15) 0.54830(10) 0.0503(9) Uani 1 1 d . . . S3 S 0.6599(2) -0.12716(15) 0.44920(10) 0.0475(8) Uani 1 1 d . A . P1 P 0.6978(2) -0.13435(15) 0.51652(10) 0.0452(8) Uani 1 1 d . A . C1 C 0.7688(6) -0.0819(3) 0.5200(3) 0.048(3) Uiso 1 1 d G . . C2 C 0.7614(6) -0.0354(4) 0.4868(3) 0.063(4) Uiso 1 1 d G A . H2A H 0.7174 -0.0299 0.4621 0.075 Uiso 1 1 calc R . . C3 C 0.8184(7) 0.0029(3) 0.4897(3) 0.067(4) Uiso 1 1 d G A . H3A H 0.8133 0.0347 0.4670 0.080 Uiso 1 1 calc R . . C4 C 0.8828(6) -0.0052(4) 0.5258(3) 0.081(5) Uiso 1 1 d G A . H4A H 0.9217 0.0211 0.5277 0.097 Uiso 1 1 calc R . . C5 C 0.8903(6) -0.0517(4) 0.5590(3) 0.069(4) Uiso 1 1 d G A . H5A H 0.9343 -0.0572 0.5836 0.083 Uiso 1 1 calc R . . C6 C 0.8333(6) -0.0900(3) 0.5561(3) 0.061(4) Uiso 1 1 d G A . H6A H 0.8384 -0.1218 0.5788 0.073 Uiso 1 1 calc R . . C7 C 0.5959(7) -0.1167(5) 0.5499(3) 0.054(3) Uiso 1 1 d G . . C8 C 0.5540(9) -0.1573(4) 0.5758(4) 0.119(7) Uiso 1 1 d G A . H8A H 0.5792 -0.1940 0.5760 0.143 Uiso 1 1 calc R . . C9 C 0.4752(9) -0.1443(6) 0.6013(4) 0.126(8) Uiso 1 1 d G A . H9A H 0.4466 -0.1720 0.6190 0.151 Uiso 1 1 calc R . . C10 C 0.4384(7) -0.0907(6) 0.6009(4) 0.093(6) Uiso 1 1 d G A . H10A H 0.3846 -0.0818 0.6183 0.111 Uiso 1 1 calc R . . C11 C 0.4803(9) -0.0501(5) 0.5750(5) 0.133(8) Uiso 1 1 d G A . H11A H 0.4552 -0.0134 0.5747 0.160 Uiso 1 1 calc R . . C12 C 0.5591(9) -0.0631(4) 0.5495(4) 0.111(7) Uiso 1 1 d G A . H12A H 0.5877 -0.0353 0.5318 0.133 Uiso 1 1 calc R . . S4 S 1.0575(2) -0.27652(16) 0.54295(11) 0.0525(9) Uani 1 1 d . . . S5 S 0.9202(2) -0.35380(15) 0.49920(10) 0.0488(9) Uani 1 1 d . A . P2 P 0.9909(2) -0.34017(14) 0.55455(10) 0.0420(8) Uani 1 1 d . A . C13 C 1.0725(6) -0.4007(3) 0.5722(3) 0.033(2) Uiso 1 1 d G . . C14 C 1.1674(6) -0.3993(3) 0.5697(3) 0.066(4) Uiso 1 1 d G A . H14A H 1.1896 -0.3660 0.5602 0.079 Uiso 1 1 calc R . . C15 C 1.2299(5) -0.4466(4) 0.5810(3) 0.077(5) Uiso 1 1 d G A . H15A H 1.2947 -0.4456 0.5793 0.093 Uiso 1 1 calc R . . C16 C 1.1974(7) -0.4953(3) 0.5949(3) 0.073(4) Uiso 1 1 d G A . H16A H 1.2401 -0.5276 0.6026 0.088 Uiso 1 1 calc R . . C17 C 1.1026(8) -0.4967(3) 0.5974(3) 0.089(5) Uiso 1 1 d G A . H17A H 1.0804 -0.5300 0.6069 0.107 Uiso 1 1 calc R . . C18 C 1.0401(5) -0.4494(4) 0.5861(3) 0.073(4) Uiso 1 1 d G A . H18A H 0.9752 -0.4504 0.5879 0.088 Uiso 1 1 calc R . . C19 C 0.9116(5) -0.3366(4) 0.6030(2) 0.039(3) Uiso 1 1 d G . . C20 C 0.8243(6) -0.3521(4) 0.6024(2) 0.050(3) Uiso 1 1 d G A . H20A H 0.8034 -0.3638 0.5758 0.060 Uiso 1 1 calc R . . C21 C 0.7675(5) -0.3504(4) 0.6408(3) 0.062(4) Uiso 1 1 d G A . H21A H 0.7078 -0.3610 0.6405 0.075 Uiso 1 1 calc R . . C22 C 0.7981(6) -0.3333(4) 0.6798(2) 0.060(4) Uiso 1 1 d G A . H22A H 0.7593 -0.3322 0.7061 0.072 Uiso 1 1 calc R . . C23 C 0.8854(6) -0.3179(4) 0.6804(2) 0.057(4) Uiso 1 1 d G A . H23A H 0.9063 -0.3062 0.7070 0.068 Uiso 1 1 calc R . . C24 C 0.9422(5) -0.3195(4) 0.6419(3) 0.046(3) Uiso 1 1 d G A . H24A H 1.0019 -0.3090 0.6423 0.055 Uiso 1 1 calc R . . S6 S 0.9383(3) -0.12756(15) 0.44976(11) 0.0511(9) Uani 1 1 d . A . S7 S 1.0798(3) -0.22315(19) 0.39776(13) 0.0677(12) Uani 1 1 d . A . P3 P 1.0640(3) -0.15482(15) 0.42465(10) 0.0458(9) Uani 1 1 d . . . C25 C 1.1511(6) -0.1628(4) 0.4708(2) 0.040(3) Uiso 1 1 d G A . C26 C 1.1274(5) -0.1444(4) 0.5121(3) 0.059(4) Uiso 1 1 d G . . H26A H 1.0660 -0.1273 0.5163 0.071 Uiso 1 1 calc R A . C27 C 1.1934(7) -0.1511(5) 0.5473(2) 0.060(4) Uiso 1 1 d G A . H27A H 1.1772 -0.1386 0.5755 0.072 Uiso 1 1 calc R . . C28 C 1.2832(6) -0.1762(5) 0.5411(3) 0.076(5) Uiso 1 1 d G . . H28A H 1.3283 -0.1808 0.5652 0.091 Uiso 1 1 calc R A . C29 C 1.3069(5) -0.1946(5) 0.4999(4) 0.107(7) Uiso 1 1 d G A . H29A H 1.3682 -0.2117 0.4957 0.128 Uiso 1 1 calc R . . C30 C 1.2408(7) -0.1879(5) 0.4647(3) 0.077(5) Uiso 1 1 d G . . H30A H 1.2570 -0.2004 0.4365 0.092 Uiso 1 1 calc R A . C31 C 1.0940(8) -0.1053(5) 0.3789(3) 0.059(4) Uiso 1 1 d G A . C32 C 1.1581(9) -0.1226(5) 0.3470(5) 0.105(6) Uiso 1 1 d G . . H32A H 1.1851 -0.1594 0.3506 0.125 Uiso 1 1 calc R A . C33 C 1.1826(10) -0.0859(8) 0.3097(4) 0.146(9) Uiso 1 1 d G A . H33A H 1.2264 -0.0977 0.2879 0.175 Uiso 1 1 calc R . . C34 C 1.1431(13) -0.0321(7) 0.3044(5) 0.178(12) Uiso 1 1 d G . . H34A H 1.1599 -0.0071 0.2789 0.214 Uiso 1 1 calc R A . C35 C 1.0790(12) -0.0149(4) 0.3363(6) 0.144(9) Uiso 1 1 d G A . H35A H 1.0520 0.0219 0.3327 0.173 Uiso 1 1 calc R . . C36 C 1.0545(9) -0.0515(5) 0.3736(4) 0.112(7) Uiso 1 1 d G . . H36A H 1.0106 -0.0397 0.3954 0.134 Uiso 1 1 calc R A . S8 S 1.0417(2) -0.27683(13) 0.28821(9) 0.0371(7) Uani 1 1 d . A . S9 S 1.0382(2) -0.37597(13) 0.38569(9) 0.0379(7) Uani 1 1 d . A . P4 P 1.0874(2) -0.35252(13) 0.32137(9) 0.0308(7) Uani 1 1 d . . . C37 C 1.2129(4) -0.3580(3) 0.3264(3) 0.034(2) Uiso 1 1 d G A . C38 C 1.2719(5) -0.3889(3) 0.3002(2) 0.043(3) Uiso 1 1 d G . . H38A H 1.2471 -0.4092 0.2803 0.052 Uiso 1 1 calc R A . C39 C 1.3673(5) -0.3900(4) 0.3030(3) 0.056(3) Uiso 1 1 d G A . H39A H 1.4077 -0.4111 0.2851 0.067 Uiso 1 1 calc R . . C40 C 1.4037(4) -0.3602(4) 0.3320(3) 0.066(4) Uiso 1 1 d G . . H40A H 1.4689 -0.3610 0.3339 0.080 Uiso 1 1 calc R A . C41 C 1.3446(6) -0.3294(4) 0.3582(3) 0.060(4) Uiso 1 1 d G A . H41A H 1.3695 -0.3090 0.3780 0.072 Uiso 1 1 calc R . . C42 C 1.2492(5) -0.3282(3) 0.3554(3) 0.056(3) Uiso 1 1 d G . . H42A H 1.2089 -0.3071 0.3733 0.067 Uiso 1 1 calc R A . C43 C 1.0687(6) -0.4004(3) 0.2843(2) 0.039(3) Uiso 1 1 d G A . C44 C 1.0661(7) -0.3839(3) 0.2365(2) 0.044(3) Uiso 1 1 d G . . H44A H 1.0703 -0.3475 0.2237 0.053 Uiso 1 1 calc R A . C45 C 1.0575(7) -0.4206(3) 0.20736(17) 0.055(3) Uiso 1 1 d G A . H45A H 1.0558 -0.4093 0.1747 0.066 Uiso 1 1 calc R . . C46 C 1.0515(7) -0.4738(3) 0.2260(2) 0.054(3) Uiso 1 1 d G . . H46A H 1.0457 -0.4989 0.2061 0.065 Uiso 1 1 calc R A . C47 C 1.0541(8) -0.4904(3) 0.2739(3) 0.058(4) Uiso 1 1 d G A . H47A H 1.0500 -0.5267 0.2866 0.069 Uiso 1 1 calc R . . C48 C 1.0627(7) -0.4536(3) 0.30302(17) 0.043(3) Uiso 1 1 d G . . H48A H 1.0645 -0.4649 0.3357 0.052 Uiso 1 1 calc R A . S10A S 0.8985(10) -0.1269(5) 0.2839(3) 0.070(3) Uani 0.60 1 d PDU A 3 S10B S 0.8821(13) -0.1288(7) 0.3003(3) 0.040(3) Uani 0.40 1 d PDU A 4 S11 S 0.7794(2) -0.20130(14) 0.22617(11) 0.0477(8) Uani 1 1 d . A . P5 P 0.8635(3) -0.14551(15) 0.23027(13) 0.0536(9) Uani 1 1 d D . . C49 C 0.8091(8) -0.0850(4) 0.1936(3) 0.057(4) Uiso 1 1 d G A . C50 C 0.7313(8) -0.0573(5) 0.2117(3) 0.103(6) Uiso 1 1 d G . . H50A H 0.7085 -0.0715 0.2410 0.124 Uiso 1 1 calc R A . C51 C 0.6871(7) -0.0089(5) 0.1869(4) 0.110(7) Uiso 1 1 d G A . H51A H 0.6340 0.0100 0.1992 0.132 Uiso 1 1 calc R . . C52 C 0.7205(8) 0.0119(4) 0.1439(4) 0.067(4) Uiso 1 1 d G . . H52A H 0.6903 0.0449 0.1270 0.081 Uiso 1 1 calc R A . C53 C 0.7983(8) -0.0158(5) 0.1258(3) 0.108(7) Uiso 1 1 d G A . H53A H 0.8211 -0.0016 0.0964 0.130 Uiso 1 1 calc R . . C54 C 0.8425(7) -0.0642(5) 0.1506(4) 0.088(5) Uiso 1 1 d G . . H54A H 0.8956 -0.0831 0.1382 0.106 Uiso 1 1 calc R A . C55 C 0.9700(8) -0.1629(5) 0.2043(4) 0.082(5) Uiso 1 1 d G A . C56 C 1.0480(11) -0.1422(6) 0.2155(4) 0.120(7) Uiso 1 1 d G . . H56A H 1.0443 -0.1195 0.2383 0.144 Uiso 1 1 calc R A . C57 C 1.1314(9) -0.1546(6) 0.1933(5) 0.172(12) Uiso 1 1 d G A . H57A H 1.1847 -0.1404 0.2010 0.206 Uiso 1 1 calc R . . C58 C 1.1368(8) -0.1877(6) 0.1600(5) 0.091(5) Uiso 1 1 d G . . H58A H 1.1938 -0.1962 0.1449 0.110 Uiso 1 1 calc R A . C59 C 1.0588(10) -0.2084(5) 0.1488(4) 0.133(8) Uiso 1 1 d G A . H59A H 1.0625 -0.2311 0.1260 0.159 Uiso 1 1 calc R . . C60 C 0.9754(8) -0.1960(5) 0.1710(4) 0.082(5) Uiso 1 1 d G . . H60A H 0.9221 -0.2102 0.1633 0.098 Uiso 1 1 calc R A . S12 S 0.6040(2) -0.28748(13) 0.28451(9) 0.0388(7) Uani 1 1 d . A . S13 S 0.8175(2) -0.37163(13) 0.30017(10) 0.0420(7) Uani 1 1 d . A . P6 P 0.6945(2) -0.34833(13) 0.26651(9) 0.0337(7) Uani 1 1 d . . . C61 C 0.7171(6) -0.3306(4) 0.20522(19) 0.040(3) Uiso 1 1 d G A . C62 C 0.8051(5) -0.3450(4) 0.1882(3) 0.052(3) Uiso 1 1 d G . . H62A H 0.8531 -0.3648 0.2086 0.063 Uiso 1 1 calc R A . C63 C 0.8228(5) -0.3306(4) 0.1413(3) 0.079(5) Uiso 1 1 d G A . H63A H 0.8829 -0.3405 0.1296 0.095 Uiso 1 1 calc R . . C64 C 0.7524(7) -0.3017(4) 0.1114(2) 0.069(4) Uiso 1 1 d G . . H64A H 0.7645 -0.2918 0.0793 0.083 Uiso 1 1 calc R A . C65 C 0.6645(6) -0.2872(4) 0.1284(3) 0.075(5) Uiso 1 1 d G A . H65A H 0.6164 -0.2675 0.1080 0.091 Uiso 1 1 calc R . . C66 C 0.6468(5) -0.3017(4) 0.1753(3) 0.055(3) Uiso 1 1 d G . . H66A H 0.5867 -0.2918 0.1870 0.067 Uiso 1 1 calc R A . C67 C 0.6382(6) -0.4079(3) 0.2732(2) 0.041(3) Uiso 1 1 d G A . C68 C 0.6112(6) -0.4288(3) 0.23553(18) 0.045(3) Uiso 1 1 d G . . H68A H 0.6194 -0.4109 0.2049 0.054 Uiso 1 1 calc R A . C69 C 0.5722(7) -0.4760(3) 0.2427(2) 0.058(4) Uiso 1 1 d G A . H69A H 0.5538 -0.4903 0.2169 0.069 Uiso 1 1 calc R . . C70 C 0.5603(7) -0.5022(3) 0.2876(3) 0.064(4) Uiso 1 1 d G . . H70A H 0.5336 -0.5345 0.2925 0.077 Uiso 1 1 calc R A . C71 C 0.5872(7) -0.4814(3) 0.3253(2) 0.055(3) Uiso 1 1 d G A . H71A H 0.5791 -0.4993 0.3560 0.066 Uiso 1 1 calc R . . C72 C 0.6262(6) -0.4342(3) 0.3181(2) 0.046(3) Uiso 1 1 d G . . H72A H 0.6447 -0.4199 0.3439 0.056 Uiso 1 1 calc R A . S14A S 0.6133(3) -0.12960(19) 0.32646(15) 0.0422(11) Uani 0.80 1 d PDU A 1 S14B S 0.5831(15) -0.1353(9) 0.3063(6) 0.056(4) Uani 0.20 1 d PDU A 2 S15 S 0.4766(2) -0.21633(17) 0.38848(10) 0.0537(10) Uani 1 1 d . A . P7 P 0.4857(2) -0.15045(15) 0.33991(12) 0.0489(9) Uani 1 1 d D . . C73 C 0.4427(8) -0.1659(5) 0.2838(3) 0.075(4) Uiso 1 1 d G A . C74 C 0.4783(9) -0.1460(5) 0.2411(4) 0.088(5) Uiso 1 1 d G . . H74A H 0.5225 -0.1219 0.2395 0.105 Uiso 1 1 calc R A . C75 C 0.4492(10) -0.1612(6) 0.2009(3) 0.125(8) Uiso 1 1 d G A . H75A H 0.4735 -0.1475 0.1718 0.149 Uiso 1 1 calc R . . C76 C 0.3846(10) -0.1963(6) 0.2034(3) 0.104(6) Uiso 1 1 d G . . H76A H 0.3647 -0.2067 0.1759 0.125 Uiso 1 1 calc R A . C77 C 0.3490(9) -0.2163(5) 0.2461(4) 0.082(5) Uiso 1 1 d G A . H77A H 0.3048 -0.2404 0.2478 0.098 Uiso 1 1 calc R . . C78 C 0.3781(9) -0.2011(5) 0.2863(3) 0.078(5) Uiso 1 1 d G . . H78A H 0.3538 -0.2148 0.3154 0.094 Uiso 1 1 calc R A . C79 C 0.4173(10) -0.0884(5) 0.3494(5) 0.098(6) Uiso 1 1 d G A . C80 C 0.4129(10) -0.0422(7) 0.3161(4) 0.111(7) Uiso 1 1 d G . . H80A H 0.4433 -0.0438 0.2873 0.133 Uiso 1 1 calc R A . C81 C 0.3642(12) 0.0062(5) 0.3248(5) 0.133(8) Uiso 1 1 d G A . H81A H 0.3612 0.0378 0.3019 0.159 Uiso 1 1 calc R . . C82 C 0.3198(11) 0.0084(5) 0.3669(6) 0.146(9) Uiso 1 1 d G . . H82A H 0.2865 0.0415 0.3728 0.175 Uiso 1 1 calc R A . C83 C 0.3241(10) -0.0378(7) 0.4003(4) 0.120(7) Uiso 1 1 d G A . H83A H 0.2937 -0.0362 0.4290 0.144 Uiso 1 1 calc R . . C84 C 0.3728(10) -0.0862(5) 0.3916(4) 0.101(6) Uiso 1 1 d G . . H84A H 0.3758 -0.1178 0.4144 0.121 Uiso 1 1 calc R A . S16 S 0.6756(3) -0.37312(16) 0.42484(11) 0.0599(10) Uani 1 1 d . A . S17 S 0.6208(3) -0.29585(14) 0.51007(9) 0.0474(8) Uani 1 1 d . . . P8 P 0.6130(3) -0.36439(15) 0.48467(10) 0.0488(9) Uani 1 1 d . A . C85 C 0.6641(6) -0.4186(3) 0.5300(3) 0.054(3) Uiso 1 1 d G . . C86 C 0.7492(6) -0.4491(4) 0.5235(3) 0.062(4) Uiso 1 1 d G A . H86A H 0.7804 -0.4425 0.4949 0.074 Uiso 1 1 calc R . . C87 C 0.7886(6) -0.4894(4) 0.5590(3) 0.077(5) Uiso 1 1 d G A . H87A H 0.8468 -0.5103 0.5545 0.093 Uiso 1 1 calc R . . C88 C 0.7430(7) -0.4991(4) 0.6009(3) 0.079(5) Uiso 1 1 d G A . H88A H 0.7699 -0.5267 0.6251 0.095 Uiso 1 1 calc R . . C89 C 0.6579(7) -0.4686(4) 0.6073(2) 0.077(5) Uiso 1 1 d G A . H89A H 0.6266 -0.4753 0.6360 0.093 Uiso 1 1 calc R . . C90 C 0.6184(6) -0.4284(4) 0.5719(3) 0.065(4) Uiso 1 1 d G A . H90A H 0.5603 -0.4075 0.5763 0.078 Uiso 1 1 calc R . . C91 C 0.4932(5) -0.3732(4) 0.4805(3) 0.054(3) Uiso 1 1 d G . . C92 C 0.4742(7) -0.4229(4) 0.4732(3) 0.076(4) Uiso 1 1 d G A . H92A H 0.5237 -0.4512 0.4709 0.091 Uiso 1 1 calc R . . C93 C 0.3828(8) -0.4313(4) 0.4693(4) 0.088(5) Uiso 1 1 d G A . H93A H 0.3698 -0.4652 0.4643 0.105 Uiso 1 1 calc R . . C94 C 0.3104(6) -0.3899(5) 0.4726(4) 0.083(5) Uiso 1 1 d G A . H94A H 0.2480 -0.3956 0.4699 0.100 Uiso 1 1 calc R . . C95 C 0.3294(6) -0.3402(4) 0.4799(3) 0.085(5) Uiso 1 1 d G A . H95A H 0.2800 -0.3119 0.4822 0.102 Uiso 1 1 calc R . . C96 C 0.4208(7) -0.3318(3) 0.4838(3) 0.059(4) Uiso 1 1 d G A . H96A H 0.4338 -0.2978 0.4888 0.071 Uiso 1 1 calc R . . Ag11 Ag 0.37886(18) -0.28733(13) 0.97962(9) 0.0755(7) Uani 0.60 1 d P B 1 Ag21 Ag 0.3909(3) -0.3277(3) 0.96984(13) 0.0952(14) Uani 0.40 1 d P B 2 Ag12 Ag 0.1859(2) -0.28678(16) 0.93719(14) 0.0567(8) Uani 0.60 1 d P B 1 Ag22 Ag 0.1558(4) -0.3006(2) 0.9309(2) 0.0652(15) Uani 0.40 1 d P B 2 Ag13 Ag 0.17183(12) -0.21936(5) 0.84065(4) 0.0806(4) Uani 1 1 d . . . Ag14 Ag 0.26059(7) -0.27971(4) 0.76537(3) 0.0422(2) Uani 1 1 d . B . Ag15 Ag 0.40017(9) -0.21831(5) 0.80245(4) 0.0685(3) Uani 1 1 d . . . Ag16 Ag 0.52645(11) -0.29198(6) 0.87810(4) 0.0845(5) Uani 1 1 d . B . Ag17 Ag 0.51646(8) -0.21687(5) 0.95078(3) 0.0621(3) Uani 1 1 d . . . Ag18 Ag 0.2858(2) -0.17600(11) 0.91607(8) 0.0660(6) Uani 0.60 1 d P B 1 Ag28 Ag 0.3365(3) -0.16252(17) 0.90547(11) 0.0604(9) Uani 0.40 1 d P B 2 Ag19 Ag 0.19968(16) -0.21317(9) 1.00897(7) 0.0488(5) Uani 0.60 1 d P B 1 Ag29 Ag 0.2391(3) -0.23048(18) 0.98945(15) 0.0875(13) Uani 0.40 1 d P B 2 Ag20 Ag 0.29380(8) -0.33382(5) 0.86325(3) 0.0575(3) Uani 1 1 d . B . S18 S 0.3445(3) -0.25989(16) 0.89307(12) 0.0577(10) Uani 1 1 d . B . S19 S 0.5407(3) -0.29834(18) 1.01333(10) 0.0601(10) Uani 1 1 d . B . S20 S 0.5676(3) -0.38082(17) 0.93077(10) 0.0578(10) Uani 1 1 d . . . P9 P 0.6144(2) -0.36205(16) 0.98885(10) 0.0457(9) Uani 1 1 d . B . C97 C 0.7364(5) -0.3553(4) 0.9838(3) 0.050(3) Uiso 1 1 d G . . C98 C 0.7990(7) -0.4009(3) 0.9794(3) 0.060(4) Uiso 1 1 d G B . H98A H 0.7774 -0.4343 0.9795 0.072 Uiso 1 1 calc R . . C99 C 0.8931(6) -0.3978(3) 0.9750(3) 0.078(5) Uiso 1 1 d G B . H99A H 0.9359 -0.4291 0.9720 0.094 Uiso 1 1 calc R . . C100 C 0.9246(5) -0.3491(4) 0.9748(3) 0.066(4) Uiso 1 1 d G B . H10B H 0.9890 -0.3469 0.9718 0.080 Uiso 1 1 calc R . . C101 C 0.8620(6) -0.3034(3) 0.9792(3) 0.058(4) Uiso 1 1 d G B . H10C H 0.8836 -0.2701 0.9791 0.069 Uiso 1 1 calc R . . C102 C 0.7679(6) -0.3065(3) 0.9837(3) 0.049(3) Uiso 1 1 d G B . H10D H 0.7251 -0.2753 0.9867 0.059 Uiso 1 1 calc R . . C103 C 0.6167(7) -0.4195(4) 1.0357(2) 0.045(3) Uiso 1 1 d G . . C104 C 0.6630(6) -0.4176(3) 1.0765(3) 0.059(4) Uiso 1 1 d G B . H10E H 0.6915 -0.3872 1.0792 0.071 Uiso 1 1 calc R . . C105 C 0.6675(7) -0.4604(4) 1.1134(2) 0.063(4) Uiso 1 1 d G B . H10F H 0.6991 -0.4591 1.1412 0.075 Uiso 1 1 calc R . . C106 C 0.6258(8) -0.5049(4) 1.1094(3) 0.085(5) Uiso 1 1 d G B . H10G H 0.6288 -0.5341 1.1346 0.102 Uiso 1 1 calc R . . C107 C 0.5795(8) -0.5068(4) 1.0686(4) 0.108(7) Uiso 1 1 d G B . H10H H 0.5510 -0.5372 1.0659 0.129 Uiso 1 1 calc R . . C108 C 0.5750(7) -0.4640(5) 1.0317(3) 0.095(6) Uiso 1 1 d G B . H10I H 0.5434 -0.4653 1.0039 0.114 Uiso 1 1 calc R . . S21 S 0.3474(3) -0.21347(18) 1.05082(11) 0.0585(10) Uani 1 1 d . . . S22 S 0.4178(4) -0.12856(19) 0.95618(16) 0.0852(15) Uani 1 1 d . B . P10 P 0.3757(3) -0.14036(19) 1.02335(13) 0.0629(12) Uani 1 1 d . B . C109 C 0.2769(6) -0.0888(4) 1.0279(3) 0.059(4) Uiso 1 1 d G . . C110 C 0.2132(8) -0.0984(4) 1.0629(3) 0.070(4) Uiso 1 1 d G B . H11B H 0.2218 -0.1315 1.0841 0.084 Uiso 1 1 calc R . . C111 C 0.1371(7) -0.0596(5) 1.0671(3) 0.097(6) Uiso 1 1 d G B . H11C H 0.0936 -0.0661 1.0910 0.116 Uiso 1 1 calc R . . C112 C 0.1246(7) -0.0111(4) 1.0362(4) 0.093(6) Uiso 1 1 d G B . H11D H 0.0725 0.0154 1.0390 0.111 Uiso 1 1 calc R . . C113 C 0.1882(9) -0.0015(4) 1.0011(4) 0.102(6) Uiso 1 1 d G B . H11E H 0.1797 0.0316 0.9800 0.122 Uiso 1 1 calc R . . C114 C 0.2644(7) -0.0403(5) 0.9970(3) 0.087(5) Uiso 1 1 d G B . H11F H 0.3079 -0.0337 0.9730 0.105 Uiso 1 1 calc R . . C115 C 0.4657(10) -0.1194(8) 1.0550(5) 0.101(6) Uiso 1 1 d G . . C116 C 0.4759(12) -0.0656(7) 1.0520(5) 0.158(10) Uiso 1 1 d G B . H11G H 0.4325 -0.0383 1.0345 0.189 Uiso 1 1 calc R . . C117 C 0.5495(14) -0.0519(6) 1.0748(6) 0.228(17) Uiso 1 1 d G B . H11H H 0.5565 -0.0151 1.0728 0.273 Uiso 1 1 calc R . . C118 C 0.6129(11) -0.0919(8) 1.1005(5) 0.117(7) Uiso 1 1 d G B . H11I H 0.6632 -0.0825 1.1161 0.141 Uiso 1 1 calc R . . C119 C 0.6027(11) -0.1457(7) 1.1035(5) 0.144(9) Uiso 1 1 d G B . H11J H 0.6461 -0.1730 1.1211 0.173 Uiso 1 1 calc R . . C120 C 0.5291(12) -0.1594(6) 1.0807(5) 0.138(9) Uiso 1 1 d G B . H12B H 0.5221 -0.1962 1.0827 0.166 Uiso 1 1 calc R . . S23A S 0.2721(4) -0.3614(3) 0.99784(17) 0.0491(14) Uani 0.60 1 d P C 3 S24A S 0.0984(4) -0.2802(2) 1.04281(18) 0.0461(13) Uani 0.60 1 d P C 3 P11A P 0.1934(5) -0.3453(3) 1.0536(2) 0.0406(15) Uani 0.60 1 d P C 3 S23B S 0.3090(8) -0.4041(6) 0.9989(3) 0.075(3) Uani 0.40 1 d P C 4 S24B S 0.1392(7) -0.3013(4) 1.0175(3) 0.050(2) Uani 0.40 1 d P C 4 P11B P 0.2212(7) -0.3711(5) 1.0438(3) 0.046(3) Uani 0.40 1 d P C 4 C121 C 0.1393(6) -0.4098(4) 1.0702(3) 0.052(3) Uiso 1 1 d G . . C122 C 0.0433(6) -0.4012(3) 1.0743(3) 0.056(3) Uiso 1 1 d G C . H12C H 0.0097 -0.3659 1.0666 0.067 Uiso 1 1 calc R . . C123 C -0.0036(5) -0.4443(4) 1.0897(3) 0.070(4) Uiso 1 1 d G C . H12D H -0.0692 -0.4385 1.0926 0.084 Uiso 1 1 calc R . . C124 C 0.0456(8) -0.4960(4) 1.1011(3) 0.073(4) Uiso 1 1 d G C . H12E H 0.0135 -0.5255 1.1116 0.088 Uiso 1 1 calc R . . C125 C 0.1415(8) -0.5046(3) 1.0970(3) 0.084(5) Uiso 1 1 d G C . H12F H 0.1751 -0.5399 1.1047 0.101 Uiso 1 1 calc R . . C126 C 0.1884(5) -0.4615(4) 1.0815(3) 0.087(5) Uiso 1 1 d G C . H12G H 0.2540 -0.4673 1.0787 0.104 Uiso 1 1 calc R . . C127 C 0.2742(6) -0.3508(5) 1.0997(3) 0.060(4) Uiso 1 1 d G . . C128 C 0.3702(6) -0.3642(4) 1.0986(3) 0.062(4) Uiso 1 1 d G C . H12H H 0.3989 -0.3759 1.0720 0.074 Uiso 1 1 calc R . . C129 C 0.4241(5) -0.3604(5) 1.1364(3) 0.066(4) Uiso 1 1 d G C . H12I H 0.4897 -0.3696 1.1356 0.080 Uiso 1 1 calc R . . C130 C 0.3821(6) -0.3433(5) 1.1753(3) 0.062(4) Uiso 1 1 d G C . H13A H 0.4190 -0.3407 1.2011 0.075 Uiso 1 1 calc R . . C131 C 0.2862(6) -0.3299(5) 1.1764(3) 0.067(4) Uiso 1 1 d G C . H13B H 0.2574 -0.3182 1.2030 0.081 Uiso 1 1 calc R . . C132 C 0.2322(5) -0.3337(5) 1.1386(3) 0.074(4) Uiso 1 1 d G C . H13C H 0.1666 -0.3245 1.1394 0.089 Uiso 1 1 calc R . . S25 S 0.0382(2) -0.22523(15) 0.90073(12) 0.0496(9) Uani 1 1 d . B . S26 S 0.1507(4) -0.13383(17) 0.94450(13) 0.0733(13) Uani 1 1 d . . . P12 P 0.0335(3) -0.15446(14) 0.92269(10) 0.0474(9) Uani 1 1 d . B . C133 C -0.0503(7) -0.1527(5) 0.9690(3) 0.049(3) Uiso 1 1 d G . . C134 C -0.0248(7) -0.1436(5) 1.0122(3) 0.080(5) Uiso 1 1 d G B . H13D H 0.0361 -0.1366 1.0173 0.096 Uiso 1 1 calc R . . C135 C -0.0883(9) -0.1447(6) 1.0481(3) 0.103(6) Uiso 1 1 d G B . H13E H -0.0709 -0.1384 1.0776 0.123 Uiso 1 1 calc R . . C136 C -0.1774(8) -0.1549(6) 1.0407(4) 0.099(6) Uiso 1 1 d G B . H13F H -0.2209 -0.1557 1.0652 0.119 Uiso 1 1 calc R . . C137 C -0.2030(7) -0.1641(7) 0.9975(4) 0.115(7) Uiso 1 1 d G B . H13G H -0.2639 -0.1711 0.9924 0.138 Uiso 1 1 calc R . . C138 C -0.1394(8) -0.1630(5) 0.9616(3) 0.087(5) Uiso 1 1 d G B . H13H H -0.1568 -0.1692 0.9321 0.104 Uiso 1 1 calc R . . C139 C -0.0166(8) -0.1036(5) 0.8760(3) 0.066(4) Uiso 1 1 d G . . C140 C -0.0831(8) -0.1145(5) 0.8468(4) 0.082(5) Uiso 1 1 d G B . H14B H -0.0994 -0.1496 0.8503 0.099 Uiso 1 1 calc R . . C141 C -0.1258(8) -0.0739(6) 0.8124(4) 0.131(8) Uiso 1 1 d G B . H14C H -0.1712 -0.0814 0.7925 0.157 Uiso 1 1 calc R . . C142 C -0.1020(11) -0.0225(5) 0.8073(4) 0.141(9) Uiso 1 1 d G B . H14D H -0.1312 0.0052 0.7838 0.170 Uiso 1 1 calc R . . C143 C -0.0355(11) -0.0116(4) 0.8365(5) 0.143(9) Uiso 1 1 d G B . H14E H -0.0193 0.0235 0.8330 0.172 Uiso 1 1 calc R . . C144 C 0.0072(8) -0.0521(5) 0.8709(4) 0.094(6) Uiso 1 1 d G B . H14F H 0.0526 -0.0447 0.8908 0.113 Uiso 1 1 calc R . . S27 S 0.0923(2) -0.27435(13) 0.78468(10) 0.0405(7) Uani 1 1 d . B . S28 S 0.1449(2) -0.37424(14) 0.88178(9) 0.0417(8) Uani 1 1 d . . . P13 P 0.0846(2) -0.34986(13) 0.81814(9) 0.0327(7) Uani 1 1 d . B . C145 C -0.0390(4) -0.3536(3) 0.8241(2) 0.039(3) Uiso 1 1 d G . . C146 C -0.0903(5) -0.3253(3) 0.8549(2) 0.045(3) Uiso 1 1 d G B . H14G H -0.0609 -0.3046 0.8727 0.054 Uiso 1 1 calc R . . C147 C -0.1847(5) -0.3274(3) 0.8597(2) 0.049(3) Uiso 1 1 d G B . H14H H -0.2198 -0.3081 0.8808 0.059 Uiso 1 1 calc R . . C148 C -0.2278(4) -0.3577(4) 0.8337(3) 0.054(3) Uiso 1 1 d G B . H14I H -0.2923 -0.3591 0.8370 0.065 Uiso 1 1 calc R . . C149 C -0.1765(5) -0.3860(3) 0.8029(3) 0.048(3) Uiso 1 1 d G B . H14J H -0.2060 -0.4067 0.7851 0.057 Uiso 1 1 calc R . . C150 C -0.0821(5) -0.3839(3) 0.7981(2) 0.039(3) Uiso 1 1 d G B . H15B H -0.0470 -0.4032 0.7770 0.046 Uiso 1 1 calc R . . C151 C 0.1275(6) -0.3973(3) 0.7805(2) 0.036(3) Uiso 1 1 d G . . C152 C 0.1297(6) -0.3817(2) 0.7326(2) 0.049(3) Uiso 1 1 d G B . H15C H 0.1140 -0.3448 0.7192 0.059 Uiso 1 1 calc R . . C153 C 0.1547(7) -0.4201(3) 0.70442(17) 0.051(3) Uiso 1 1 d G B . H15D H 0.1562 -0.4094 0.6717 0.061 Uiso 1 1 calc R . . C154 C 0.1777(7) -0.4741(3) 0.7241(2) 0.055(3) Uiso 1 1 d G B . H15E H 0.1948 -0.5003 0.7048 0.066 Uiso 1 1 calc R . . C155 C 0.1755(7) -0.4896(2) 0.7719(2) 0.052(3) Uiso 1 1 d G B . H15F H 0.1912 -0.5265 0.7854 0.062 Uiso 1 1 calc R . . C156 C 0.1504(6) -0.4513(3) 0.80015(17) 0.042(3) Uiso 1 1 d G B . H15G H 0.1490 -0.4619 0.8329 0.050 Uiso 1 1 calc R . . S29 S 0.1890(2) -0.12878(13) 0.79644(9) 0.0422(8) Uani 1 1 d . B . S30 S 0.3193(2) -0.19957(14) 0.72138(10) 0.0439(8) Uani 1 1 d . B . P14 P 0.2123(2) -0.14179(13) 0.73165(9) 0.0351(7) Uani 1 1 d . . . C157 C 0.1078(5) -0.1554(4) 0.7050(3) 0.044(3) Uiso 1 1 d G B . C158 C 0.1138(5) -0.1834(4) 0.6680(3) 0.055(3) Uiso 1 1 d G . . H15H H 0.1729 -0.1965 0.6568 0.066 Uiso 1 1 calc R B . C159 C 0.0335(7) -0.1922(4) 0.6473(3) 0.070(4) Uiso 1 1 d G B . H15I H 0.0376 -0.2114 0.6221 0.084 Uiso 1 1 calc R . . C160 C -0.0529(6) -0.1731(5) 0.6637(4) 0.083(5) Uiso 1 1 d G . . H16B H -0.1078 -0.1791 0.6496 0.100 Uiso 1 1 calc R B . C161 C -0.0590(5) -0.1451(5) 0.7007(4) 0.092(6) Uiso 1 1 d G B . H16C H -0.1180 -0.1320 0.7119 0.111 Uiso 1 1 calc R . . C162 C 0.0214(6) -0.1362(4) 0.7213(3) 0.064(4) Uiso 1 1 d G . . H16D H 0.0172 -0.1171 0.7466 0.076 Uiso 1 1 calc R B . C163 C 0.2387(6) -0.0797(3) 0.6977(2) 0.039(3) Uiso 1 1 d G B . C164 C 0.1826(5) -0.0503(4) 0.6612(3) 0.049(3) Uiso 1 1 d G . . H16E H 0.1293 -0.0635 0.6522 0.059 Uiso 1 1 calc R B . C165 C 0.2045(6) -0.0016(3) 0.6380(3) 0.077(5) Uiso 1 1 d G B . H16F H 0.1662 0.0185 0.6131 0.093 Uiso 1 1 calc R . . C166 C 0.2825(7) 0.0176(3) 0.6513(3) 0.071(4) Uiso 1 1 d G . . H16G H 0.2975 0.0509 0.6354 0.085 Uiso 1 1 calc R B . C167 C 0.3386(6) -0.0118(4) 0.6877(3) 0.073(4) Uiso 1 1 d G B . H16H H 0.3920 0.0014 0.6968 0.087 Uiso 1 1 calc R . . C168 C 0.3167(5) -0.0605(4) 0.7109(3) 0.065(4) Uiso 1 1 d G . . H16I H 0.3551 -0.0806 0.7358 0.078 Uiso 1 1 calc R B . S31 S 0.3590(2) -0.37089(13) 0.79137(10) 0.0407(7) Uani 1 1 d . . . S32 S 0.5372(2) -0.29229(14) 0.78883(10) 0.0412(7) Uani 1 1 d . B . P15 P 0.4807(2) -0.34993(13) 0.76580(9) 0.0311(7) Uani 1 1 d . B . C169 C 0.5645(5) -0.4113(3) 0.7757(2) 0.040(3) Uiso 1 1 d G . . C170 C 0.6215(6) -0.4272(3) 0.7405(2) 0.045(3) Uiso 1 1 d G B . H17B H 0.6182 -0.4054 0.7106 0.054 Uiso 1 1 calc R . . C171 C 0.6834(6) -0.4750(4) 0.7490(3) 0.063(4) Uiso 1 1 d G B . H17C H 0.7224 -0.4858 0.7250 0.075 Uiso 1 1 calc R . . C172 C 0.6883(6) -0.5069(3) 0.7927(3) 0.075(5) Uiso 1 1 d G B . H17D H 0.7306 -0.5396 0.7985 0.090 Uiso 1 1 calc R . . C173 C 0.6312(7) -0.4911(3) 0.8279(2) 0.074(4) Uiso 1 1 d G B . H17E H 0.6346 -0.5129 0.8578 0.089 Uiso 1 1 calc R . . C174 C 0.5693(6) -0.4433(4) 0.8194(2) 0.051(3) Uiso 1 1 d G B . H17F H 0.5303 -0.4324 0.8434 0.062 Uiso 1 1 calc R . . C175 C 0.4645(3) -0.33129(16) 0.70278(15) 0.036(3) Uiso 1 1 d G . . C176 C 0.5264(3) -0.30178(18) 0.67728(12) 0.047(3) Uiso 1 1 d G B . H17G H 0.5747 -0.2902 0.6927 0.056 Uiso 1 1 calc R . . C177 C 0.5175(4) -0.2891(2) 0.62926(12) 0.073(4) Uiso 1 1 d G B . H17H H 0.5597 -0.2690 0.6118 0.088 Uiso 1 1 calc R . . C178 C 0.4468(4) -0.3060(2) 0.60673(14) 0.078(5) Uiso 1 1 d G B . H17I H 0.4407 -0.2974 0.5739 0.094 Uiso 1 1 calc R . . C179 C 0.3849(4) -0.3355(2) 0.63223(17) 0.066(4) Uiso 1 1 d G B . H17J H 0.3366 -0.3471 0.6168 0.079 Uiso 1 1 calc R . . C180 C 0.3938(4) -0.34817(19) 0.68026(17) 0.049(3) Uiso 1 1 d G B . H18B H 0.3516 -0.3683 0.6977 0.059 Uiso 1 1 calc R . . S33 S 0.43524(17) -0.13358(10) 0.82796(8) 0.0511(9) Uani 1 1 d R B . S34 S 0.62686(19) -0.21590(10) 0.88484(8) 0.0578(10) Uani 1 1 d R B . P16 P 0.57269(16) -0.15087(9) 0.83784(6) 0.0457(9) Uani 1 1 d R . . C181 C 0.6195(9) -0.0904(6) 0.8481(4) 0.078(5) Uiso 1 1 d G B . C182 C 0.6072(12) -0.0450(7) 0.8136(4) 0.175(12) Uiso 1 1 d G . . H18C H 0.5795 -0.0464 0.7847 0.210 Uiso 1 1 calc R B . C183 C 0.6355(15) 0.0024(6) 0.8215(6) 0.236(18) Uiso 1 1 d G B . H18D H 0.6271 0.0334 0.7979 0.283 Uiso 1 1 calc R . . C184 C 0.6760(13) 0.0044(5) 0.8637(6) 0.150(10) Uiso 1 1 d G . . H18E H 0.6954 0.0368 0.8691 0.180 Uiso 1 1 calc R B . C185 C 0.6883(10) -0.0410(6) 0.8982(4) 0.105(6) Uiso 1 1 d G B . H18F H 0.7161 -0.0397 0.9271 0.126 Uiso 1 1 calc R . . C186 C 0.6600(9) -0.0884(5) 0.8904(4) 0.078(5) Uiso 1 1 d G . . H18G H 0.6684 -0.1194 0.9139 0.094 Uiso 1 1 calc R B . C187 C 0.6284(8) -0.1631(5) 0.7823(3) 0.061(4) Uiso 1 1 d G B . C188 C 0.5838(8) -0.1438(5) 0.7397(4) 0.097(6) Uiso 1 1 d G . . H18H H 0.5254 -0.1212 0.7382 0.116 Uiso 1 1 calc R B . C189 C 0.6248(10) -0.1574(6) 0.6993(3) 0.130(8) Uiso 1 1 d G B . H18I H 0.5944 -0.1442 0.6702 0.156 Uiso 1 1 calc R . . C190 C 0.7103(10) -0.1904(6) 0.7016(3) 0.116(7) Uiso 1 1 d G . . H19A H 0.7383 -0.1997 0.6740 0.139 Uiso 1 1 calc R B . C191 C 0.7549(8) -0.2097(6) 0.7442(4) 0.103(6) Uiso 1 1 d G B . H19B H 0.8133 -0.2323 0.7457 0.124 Uiso 1 1 calc R . . C192 C 0.7139(8) -0.1961(5) 0.7845(3) 0.085(5) Uiso 1 1 d G . . H19C H 0.7444 -0.2093 0.8136 0.102 Uiso 1 1 calc R B . 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 Ag1A 0.0496(10) 0.0609(15) 0.0641(15) -0.0050(9) -0.0047(11) -0.0056(10) Ag1B 0.045(4) 0.053(6) 0.056(5) 0.017(3) -0.015(4) -0.006(4) Ag2 0.0886(10) 0.0738(9) 0.0532(6) -0.0105(6) 0.0063(6) -0.0210(8) Ag3A 0.096(4) 0.063(4) 0.0382(17) -0.012(2) 0.017(2) -0.049(3) Ag3B 0.114(6) 0.044(3) 0.037(3) -0.0089(19) -0.015(3) 0.017(3) Ag4 0.0345(5) 0.0348(6) 0.0459(5) -0.0048(4) -0.0046(4) -0.0061(4) Ag5A 0.0609(13) 0.0461(11) 0.0795(13) -0.0169(9) 0.0359(10) -0.0111(8) Ag5B 0.045(4) 0.064(5) 0.095(6) 0.024(4) 0.007(4) 0.003(4) Ag6 0.0793(9) 0.0618(8) 0.0447(5) 0.0019(5) -0.0029(5) -0.0236(7) Ag7 0.0701(8) 0.0570(8) 0.0520(5) -0.0004(5) -0.0235(5) -0.0206(6) Ag8 0.0578(7) 0.0541(7) 0.0479(5) -0.0083(5) -0.0052(5) -0.0027(6) Ag9 0.0733(8) 0.0572(8) 0.0497(5) -0.0106(5) -0.0055(5) -0.0144(6) Ag10 0.0609(8) 0.0696(9) 0.0553(6) -0.0007(5) 0.0067(5) 0.0141(6) S1 0.057(2) 0.055(2) 0.0517(17) -0.0168(16) 0.0064(15) -0.0156(19) S2 0.052(2) 0.059(2) 0.0367(15) -0.0042(15) -0.0063(13) -0.0004(18) S3 0.050(2) 0.053(2) 0.0401(15) 0.0032(14) -0.0116(13) -0.0195(17) P1 0.042(2) 0.052(2) 0.0413(16) -0.0087(15) -0.0065(14) -0.0050(17) S4 0.043(2) 0.060(3) 0.0545(18) -0.0069(17) -0.0007(15) -0.0118(18) S5 0.042(2) 0.068(3) 0.0374(15) -0.0148(15) -0.0029(13) -0.0047(17) P2 0.041(2) 0.046(2) 0.0363(15) -0.0076(14) -0.0041(13) 0.0026(16) S6 0.053(2) 0.052(2) 0.0509(17) -0.0136(16) 0.0047(15) -0.0126(18) S7 0.060(3) 0.101(4) 0.065(2) -0.055(2) 0.0219(18) -0.039(2) P3 0.051(2) 0.056(2) 0.0351(15) -0.0107(15) -0.0013(14) -0.0197(18) S8 0.0347(17) 0.0400(19) 0.0357(13) -0.0018(13) -0.0022(12) -0.0080(14) S9 0.0366(18) 0.042(2) 0.0329(13) -0.0022(12) -0.0028(11) -0.0024(14) P4 0.0249(16) 0.0372(19) 0.0312(13) -0.0081(12) -0.0003(11) -0.0045(13) S10A 0.081(7) 0.044(4) 0.079(7) 0.018(6) -0.035(6) -0.022(5) S10B 0.070(6) 0.030(5) 0.015(4) 0.001(4) 0.006(4) -0.002(4) S11 0.047(2) 0.034(2) 0.0576(18) 0.0040(15) -0.0063(15) -0.0071(16) P5 0.033(2) 0.033(2) 0.086(2) 0.0143(18) 0.0020(17) -0.0039(17) S12 0.0409(18) 0.0378(19) 0.0385(14) -0.0099(13) -0.0032(12) -0.0043(15) S13 0.0350(18) 0.0331(19) 0.0559(17) 0.0027(14) -0.0141(13) -0.0096(15) P6 0.0327(17) 0.0323(19) 0.0357(14) -0.0050(13) -0.0049(12) -0.0045(14) S14A 0.043(3) 0.047(3) 0.040(2) -0.013(2) 0.0093(18) -0.011(2) S14B 0.056(9) 0.055(8) 0.045(8) 0.003(7) 0.018(7) 0.009(7) S15 0.044(2) 0.084(3) 0.0405(15) -0.0113(17) 0.0010(13) -0.0302(19) P7 0.034(2) 0.046(2) 0.066(2) -0.0175(17) -0.0100(15) 0.0066(17) S16 0.088(3) 0.049(2) 0.0436(17) -0.0044(16) -0.0022(17) -0.017(2) S17 0.062(2) 0.048(2) 0.0344(14) -0.0045(14) -0.0015(14) -0.0192(18) P8 0.067(3) 0.043(2) 0.0367(15) 0.0017(14) -0.0116(15) -0.0168(19) Ag11 0.0490(14) 0.082(2) 0.0886(16) 0.0165(14) -0.0120(11) -0.0233(14) Ag21 0.052(2) 0.141(5) 0.075(2) 0.033(3) 0.0049(16) -0.014(3) Ag12 0.0576(19) 0.059(2) 0.0485(14) -0.0114(13) -0.0092(12) 0.0116(14) Ag22 0.099(5) 0.052(3) 0.039(2) -0.0027(17) -0.002(2) -0.002(3) Ag13 0.1462(14) 0.0493(8) 0.0494(6) -0.0094(5) 0.0387(7) -0.0271(8) Ag14 0.0372(6) 0.0391(6) 0.0478(5) -0.0002(4) 0.0047(4) -0.0065(5) Ag15 0.0625(8) 0.0531(8) 0.0858(8) -0.0047(6) -0.0314(6) -0.0015(6) Ag16 0.1221(12) 0.0730(9) 0.0450(6) -0.0135(6) -0.0244(6) 0.0333(8) Ag17 0.0603(8) 0.0742(9) 0.0526(6) -0.0111(5) 0.0032(5) -0.0125(6) Ag18 0.0797(19) 0.0543(16) 0.0637(13) -0.0151(11) 0.0038(12) -0.0040(14) Ag28 0.057(2) 0.066(3) 0.0624(18) -0.0205(17) 0.0116(16) -0.0133(19) Ag19 0.0549(13) 0.0417(12) 0.0515(11) -0.0088(8) -0.0018(8) -0.0116(10) Ag29 0.090(3) 0.071(3) 0.100(3) 0.020(2) -0.044(2) -0.041(3) Ag20 0.0637(8) 0.0534(8) 0.0566(6) -0.0078(5) -0.0115(5) -0.0139(6) S18 0.061(2) 0.050(2) 0.064(2) -0.0164(18) -0.0162(17) -0.0055(19) S19 0.053(2) 0.085(3) 0.0356(15) -0.0012(16) 0.0008(14) 0.001(2) S20 0.069(3) 0.065(3) 0.0403(16) 0.0048(16) -0.0118(15) -0.028(2) P9 0.043(2) 0.058(3) 0.0359(15) 0.0026(15) -0.0026(13) -0.0179(18) S21 0.048(2) 0.083(3) 0.0438(17) -0.0064(17) 0.0013(14) -0.013(2) S22 0.115(4) 0.057(3) 0.097(3) -0.033(2) 0.063(3) -0.040(3) P10 0.048(2) 0.089(3) 0.068(2) -0.045(2) 0.0126(18) -0.026(2) S23A 0.053(4) 0.059(4) 0.036(3) -0.009(3) 0.002(2) -0.010(3) S24A 0.046(3) 0.048(4) 0.045(3) -0.005(3) -0.009(2) -0.008(3) P11A 0.043(4) 0.040(4) 0.036(3) 0.003(3) -0.001(3) -0.010(3) S23B 0.066(7) 0.103(11) 0.050(5) -0.007(6) 0.008(5) -0.002(7) S24B 0.069(6) 0.046(6) 0.036(4) 0.004(4) -0.016(4) -0.023(5) P11B 0.042(6) 0.058(8) 0.033(5) 0.002(5) -0.013(4) -0.002(5) S25 0.042(2) 0.047(2) 0.0669(19) -0.0303(17) 0.0036(15) -0.0077(16) S26 0.110(4) 0.049(3) 0.067(2) -0.0012(19) -0.031(2) -0.040(3) P12 0.068(3) 0.035(2) 0.0373(15) -0.0087(14) -0.0166(15) 0.0024(18) S27 0.0340(18) 0.038(2) 0.0478(16) -0.0015(13) 0.0040(13) -0.0058(15) S28 0.0435(19) 0.051(2) 0.0322(13) -0.0045(13) -0.0013(12) -0.0145(16) P13 0.0317(17) 0.0324(19) 0.0355(14) -0.0089(13) 0.0041(12) -0.0069(14) S29 0.049(2) 0.038(2) 0.0384(14) -0.0004(13) 0.0016(13) -0.0124(16) S30 0.0378(19) 0.040(2) 0.0488(16) 0.0051(14) 0.0071(13) -0.0043(15) P14 0.0317(18) 0.0338(19) 0.0383(14) 0.0013(13) -0.0032(12) -0.0081(14) S31 0.0323(17) 0.037(2) 0.0496(16) 0.0004(14) 0.0097(13) -0.0040(14) S32 0.0403(19) 0.045(2) 0.0411(15) -0.0139(14) 0.0006(13) -0.0064(15) P15 0.0290(16) 0.0339(19) 0.0297(13) -0.0052(12) 0.0024(11) -0.0026(14) S33 0.056(2) 0.044(2) 0.0458(16) -0.0061(15) -0.0073(14) 0.0149(17) S34 0.047(2) 0.055(2) 0.0568(19) 0.0107(16) 0.0034(15) 0.0136(19) P16 0.056(2) 0.035(2) 0.0456(17) -0.0074(15) -0.0141(15) -0.0013(17) _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 Ag1A S17 2.585(5) . ? Ag1A S5 2.594(5) . ? Ag1A S1 2.737(4) . ? Ag1A S2 2.769(4) . ? Ag1A Ag7 2.949(3) . ? Ag1A Ag8 2.990(3) . ? Ag1A Ag9 3.118(3) . ? Ag1A Ag2 3.243(3) . ? Ag1B S1 2.366(10) . ? Ag1B S5 2.418(11) . ? Ag1B S17 2.729(12) . ? Ag1B Ag2 3.025(12) . ? Ag1B Ag7 3.042(11) . ? Ag1B Ag9 3.218(11) . ? Ag1B Ag10 3.340(9) . ? Ag2 S7 2.442(4) . ? Ag2 S5 2.530(4) . ? Ag2 S9 2.892(3) . ? Ag2 Ag10 3.0055(18) . ? Ag2 Ag3B 3.053(11) . ? Ag2 Ag3A 3.168(8) . ? Ag2 Ag8 3.2375(15) . ? Ag3A S10A 2.521(13) . ? Ag3A S1 2.608(8) . ? Ag3A S7 2.804(9) . ? Ag3A S8 2.857(8) . ? Ag3A Ag9 2.914(8) . ? Ag3A Ag4 3.034(8) . ? Ag3A Ag10 3.226(7) . ? Ag3B S10B 2.459(19) . ? Ag3B S7 2.519(12) . ? Ag3B S8 2.584(12) . ? Ag3B S1 2.892(12) . ? Ag3B Ag4 3.079(13) . ? Ag3B Ag9 3.168(12) . ? Ag3B Ag10 3.265(12) . ? Ag4 S8 2.507(3) . ? Ag4 S11 2.509(3) . ? Ag4 S13 2.544(3) . ? Ag4 Ag10 2.9753(14) . ? Ag4 Ag5A 3.058(2) . ? Ag4 Ag5B 3.368(9) . ? Ag5A S11 2.504(4) . ? Ag5A S14A 2.518(5) . ? Ag5A S12 2.650(4) . ? Ag5A S1 2.747(4) . ? Ag5A Ag6 2.966(2) . ? Ag5B S1 2.263(9) . ? Ag5B S14B 2.34(2) . ? Ag5B Ag6 3.063(9) . ? Ag6 S16 2.494(4) . ? Ag6 S12 2.553(3) . ? Ag6 S15 2.581(4) . ? Ag6 S1 2.920(4) . ? Ag6 Ag7 3.0586(15) . ? Ag7 S15 2.507(3) . ? Ag7 S3 2.521(4) . ? Ag7 S17 2.548(3) . ? Ag8 S4 2.495(4) . ? Ag8 S2 2.505(4) . ? Ag8 S6 2.553(4) . ? Ag8 Ag9 3.0581(14) . ? Ag9 S1 2.437(4) . ? Ag9 S6 2.470(4) . ? Ag9 S3 2.644(4) . ? Ag10 S1 2.426(4) . ? Ag10 S9 2.519(3) . ? Ag10 S13 2.659(3) . ? S2 P1 2.032(5) . ? S3 P1 2.023(4) . ? P1 C7 1.808(10) . ? P1 C1 1.828(8) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? S4 P2 1.994(5) . ? S5 P2 2.038(4) . ? P2 C13 1.803(8) . ? P2 C19 1.822(6) . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? S6 P3 2.033(5) . ? S7 P3 2.013(5) . ? P3 C31 1.775(11) . ? P3 C25 1.829(7) . ? C25 C26 1.3900 . ? C25 C30 1.3900 . ? C26 C27 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C31 C32 1.3900 . ? C31 C36 1.3900 . ? C32 C33 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? S8 P4 2.025(4) . ? S9 P4 2.031(4) . ? P4 C43 1.817(6) . ? P4 C37 1.819(7) . ? C37 C38 1.3900 . ? C37 C42 1.3900 . ? C38 C39 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? S10A P5 1.815(11) . ? S10B P5 2.191(12) . ? S11 P5 2.033(5) . ? P5 C55 1.749(11) . ? P5 C49 1.804(9) . ? C49 C50 1.3900 . ? C49 C54 1.3900 . ? C50 C51 1.3900 . ? C51 C52 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C55 C56 1.3900 . ? C55 C60 1.3900 . ? C56 C57 1.3900 . ? C57 C58 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? S12 P6 2.017(4) . ? S13 P6 2.014(4) . ? P6 C61 1.811(6) . ? P6 C67 1.816(7) . ? C61 C62 1.3900 . ? C61 C66 1.3900 . ? C62 C63 1.3900 . ? C63 C64 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C67 C68 1.3900 . ? C67 C72 1.3900 . ? C68 C69 1.3900 . ? C69 C70 1.3900 . ? C70 C71 1.3900 . ? C71 C72 1.3900 . ? S14A P7 2.028(6) . ? S14B P7 1.770(19) . ? S15 P7 2.026(6) . ? P7 C79 1.800(12) . ? P7 C73 1.888(9) . ? C73 C74 1.3900 . ? C73 C78 1.3900 . ? C74 C75 1.3900 . ? C75 C76 1.3900 . ? C76 C77 1.3900 . ? C77 C78 1.3900 . ? C79 C80 1.3900 . ? C79 C84 1.3900 . ? C80 C81 1.3900 . ? C81 C82 1.3900 . ? C82 C83 1.3900 . ? C83 C84 1.3900 . ? S16 P8 1.994(5) . ? S17 P8 2.032(5) . ? P8 C91 1.803(9) . ? P8 C85 1.820(8) . ? C85 C86 1.3900 . ? C85 C90 1.3900 . ? C86 C87 1.3900 . ? C87 C88 1.3900 . ? C88 C89 1.3900 . ? C89 C90 1.3900 . ? C91 C92 1.3900 . ? C91 C96 1.3900 . ? C92 C93 1.3900 . ? C93 C94 1.3900 . ? C94 C95 1.3900 . ? C95 C96 1.3900 . ? Ag11 S19 2.527(4) . ? Ag11 S18 2.544(4) . ? Ag11 Ag17 2.915(3) . ? Ag11 Ag12 3.087(4) . ? Ag11 Ag19 3.184(4) . ? Ag11 Ag18 3.233(4) . ? Ag21 S18 2.618(6) . ? Ag21 S19 2.802(6) . ? Ag21 Ag29 3.189(8) . ? Ag12 S25 2.588(5) . ? Ag12 S18 2.754(6) . ? Ag12 Ag20 2.970(4) . ? Ag12 Ag13 3.037(5) . ? Ag12 Ag19 3.074(4) . ? Ag12 Ag18 3.335(5) . ? Ag22 S25 2.424(8) . ? Ag22 S28 2.577(6) . ? Ag22 Ag20 2.939(7) . ? Ag22 Ag29 3.061(6) . ? Ag22 Ag13 3.096(7) . ? Ag13 S29 2.494(3) . ? Ag13 S25 2.611(4) . ? Ag13 S27 2.706(3) . ? Ag13 S18 2.920(4) . ? Ag13 Ag14 3.0619(14) . ? Ag13 Ag20 3.1495(18) . ? Ag13 Ag18 3.216(3) . ? Ag14 S30 2.484(3) . ? Ag14 S27 2.499(3) . ? Ag14 S31 2.541(3) . ? Ag14 Ag20 2.9700(14) . ? Ag14 Ag15 3.0623(16) . ? Ag15 S33 2.528(3) . ? Ag15 S30 2.600(3) . ? Ag15 S32 2.609(3) . ? Ag15 S18 2.838(4) . ? Ag15 Ag16 3.0746(16) . ? Ag16 S20 2.508(4) . ? Ag16 S32 2.616(3) . ? Ag16 S34 2.636(3) . ? Ag16 S18 2.708(4) . ? Ag16 Ag17 3.0847(16) . ? Ag17 S34 2.496(3) . ? Ag17 S19 2.507(4) . ? Ag17 S22 2.511(5) . ? Ag17 Ag28 2.988(4) . ? Ag18 S26 2.313(6) . ? Ag18 S18 2.385(4) . ? Ag18 S22 2.792(6) . ? Ag18 Ag19 3.042(3) . ? Ag28 S22 2.271(6) . ? Ag28 S18 2.556(5) . ? Ag28 S33 2.725(5) . ? Ag28 S26 2.963(6) . ? Ag28 Ag29 3.203(6) . ? Ag19 S21 2.490(4) . ? Ag19 S26 2.541(5) . ? Ag29 S21 2.541(5) . ? Ag29 S26 2.728(6) . ? Ag20 S18 2.422(4) . ? Ag20 S28 2.555(3) . ? Ag20 S31 2.564(3) . ? S19 P9 2.038(5) . ? S20 P9 1.997(4) . ? P9 C97 1.815(7) . ? P9 C103 1.824(8) . ? C97 C98 1.3900 . ? C97 C102 1.3900 . ? C98 C99 1.3900 . ? C99 C100 1.3900 . ? C100 C101 1.3900 . ? C101 C102 1.3900 . ? C103 C104 1.3900 . ? C103 C108 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C106 C107 1.3900 . ? C107 C108 1.3900 . ? S21 P10 2.002(6) . ? S22 P10 2.037(5) . ? P10 C115 1.810(13) . ? P10 C109 1.818(9) . ? C109 C110 1.3900 . ? C109 C114 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? C112 C113 1.3900 . ? C113 C114 1.3900 . ? C115 C116 1.3900 . ? C115 C120 1.3900 . ? C116 C117 1.3900 . ? C117 C118 1.3900 . ? C118 C119 1.3900 . ? C119 C120 1.3900 . ? S23A P11A 2.046(9) . ? S24A P11A 1.978(10) . ? P11A C127 1.776(9) . ? P11A C121 1.917(10) . ? S23B P11B 2.020(16) . ? S24B P11B 2.026(15) . ? P11B C121 1.752(13) . ? P11B C127 1.996(12) . ? C121 C122 1.3900 . ? C121 C126 1.3900 . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? C124 C125 1.3900 . ? C125 C126 1.3900 . ? C127 C128 1.3900 . ? C127 C132 1.3900 . ? C128 C129 1.3900 . ? C129 C130 1.3900 . ? C130 C131 1.3900 . ? C131 C132 1.3900 . ? S25 P12 2.009(5) . ? S26 P12 2.005(6) . ? P12 C139 1.793(10) . ? P12 C133 1.814(9) . ? C133 C134 1.3900 . ? C133 C138 1.3900 . ? C134 C135 1.3900 . ? C135 C136 1.3900 . ? C136 C137 1.3900 . ? C137 C138 1.3900 . ? C139 C140 1.3900 . ? C139 C144 1.3900 . ? C140 C141 1.3900 . ? C141 C142 1.3900 . ? C142 C143 1.3900 . ? C143 C144 1.3900 . ? S27 P13 2.025(5) . ? S28 P13 2.027(4) . ? P13 C151 1.811(6) . ? P13 C145 1.823(6) . ? C145 C146 1.3900 . ? C145 C150 1.3900 . ? C146 C147 1.3900 . ? C147 C148 1.3900 . ? C148 C149 1.3900 . ? C149 C150 1.3900 . ? C151 C152 1.3900 . ? C151 C156 1.3900 . ? C152 C153 1.3900 . ? C153 C154 1.3900 . ? C154 C155 1.3900 . ? C155 C156 1.3900 . ? S29 P14 1.996(4) . ? S30 P14 2.034(4) . ? P14 C163 1.811(7) . ? P14 C157 1.827(7) . ? C157 C158 1.3900 . ? C157 C162 1.3900 . ? C158 C159 1.3900 . ? C159 C160 1.3900 . ? C160 C161 1.3900 . ? C161 C162 1.3900 . ? C163 C164 1.3900 . ? C163 C168 1.3900 . ? C164 C165 1.3900 . ? C165 C166 1.3900 . ? C166 C167 1.3900 . ? C167 C168 1.3900 . ? S31 P15 2.028(4) . ? S32 P15 2.004(4) . ? P15 C169 1.817(7) . ? P15 C175 1.833(5) . ? C169 C170 1.3900 . ? C169 C174 1.3900 . ? C170 C171 1.3900 . ? C171 C172 1.3900 . ? C172 C173 1.3900 . ? C173 C174 1.3900 . ? C175 C176 1.3900 . ? C175 C180 1.3900 . ? C176 C177 1.3900 . ? C177 C178 1.3900 . ? C178 C179 1.3900 . ? C179 C180 1.3900 . ? S33 P16 1.9994 . ? S34 P16 2.0290 . ? P16 C181 1.849(12) . ? P16 C187 1.860(8) . ? C181 C182 1.3900 . ? C181 C186 1.3900 . ? C182 C183 1.3900 . ? C183 C184 1.3900 . ? C184 C185 1.3900 . ? C185 C186 1.3900 . ? C187 C188 1.3900 . ? C187 C192 1.3900 . ? C188 C189 1.3900 . ? C189 C190 1.3900 . ? C190 C191 1.3900 . ? C191 C192 1.3900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S17 Ag1A S5 117.07(17) . . ? S17 Ag1A S1 109.13(14) . . ? S5 Ag1A S1 101.62(13) . . ? S17 Ag1A S2 85.56(13) . . ? S5 Ag1A S2 114.79(13) . . ? S1 Ag1A S2 128.87(16) . . ? S17 Ag1A Ag7 54.35(10) . . ? S5 Ag1A Ag7 157.65(12) . . ? S1 Ag1A Ag7 67.20(10) . . ? S2 Ag1A Ag7 86.31(10) . . ? S17 Ag1A Ag8 136.83(10) . . ? S5 Ag1A Ag8 83.96(12) . . ? S1 Ag1A Ag8 101.89(13) . . ? S2 Ag1A Ag8 51.38(9) . . ? Ag7 Ag1A Ag8 116.65(10) . . ? S17 Ag1A Ag9 124.42(14) . . ? S5 Ag1A Ag9 117.30(14) . . ? S1 Ag1A Ag9 48.65(9) . . ? S2 Ag1A Ag9 82.14(11) . . ? Ag7 Ag1A Ag9 70.86(8) . . ? Ag8 Ag1A Ag9 60.04(7) . . ? S17 Ag1A Ag2 159.55(12) . . ? S5 Ag1A Ag2 49.86(10) . . ? S1 Ag1A Ag2 64.89(10) . . ? S2 Ag1A Ag2 113.71(13) . . ? Ag7 Ag1A Ag2 130.13(10) . . ? Ag8 Ag1A Ag2 62.43(7) . . ? Ag9 Ag1A Ag2 67.75(7) . . ? S1 Ag1B S5 119.5(5) . . ? S1 Ag1B S17 116.5(4) . . ? S5 Ag1B S17 118.1(4) . . ? S1 Ag1B Ag2 72.6(3) . . ? S5 Ag1B Ag2 54.0(2) . . ? S17 Ag1B Ag2 170.9(4) . . ? S1 Ag1B Ag7 70.0(3) . . ? S5 Ag1B Ag7 170.0(5) . . ? S17 Ag1B Ag7 52.1(2) . . ? Ag2 Ag1B Ag7 135.6(4) . . ? S1 Ag1B Ag9 48.9(2) . . ? S5 Ag1B Ag9 119.6(4) . . ? S17 Ag1B Ag9 116.0(3) . . ? Ag2 Ag1B Ag9 69.2(2) . . ? Ag7 Ag1B Ag9 68.4(2) . . ? S1 Ag1B Ag10 46.55(18) . . ? S5 Ag1B Ag10 78.5(3) . . ? S17 Ag1B Ag10 129.8(3) . . ? Ag2 Ag1B Ag10 56.09(18) . . ? Ag7 Ag1B Ag10 108.9(3) . . ? Ag9 Ag1B Ag10 86.9(3) . . ? S7 Ag2 S5 161.92(12) . . ? S7 Ag2 S9 100.41(11) . . ? S5 Ag2 S9 88.99(10) . . ? S7 Ag2 Ag10 114.12(9) . . ? S5 Ag2 Ag10 83.79(8) . . ? S9 Ag2 Ag10 50.54(7) . . ? S7 Ag2 Ag1B 136.9(2) . . ? S5 Ag2 Ag1B 50.6(2) . . ? S9 Ag2 Ag1B 109.09(19) . . ? Ag10 Ag2 Ag1B 67.25(16) . . ? S7 Ag2 Ag3B 53.2(2) . . ? S5 Ag2 Ag3B 143.9(2) . . ? S9 Ag2 Ag3B 85.2(2) . . ? Ag10 Ag2 Ag3B 65.2(2) . . ? Ag1B Ag2 Ag3B 98.2(3) . . ? S7 Ag2 Ag3A 58.26(16) . . ? S5 Ag2 Ag3A 138.15(15) . . ? S9 Ag2 Ag3A 88.44(15) . . ? Ag10 Ag2 Ag3A 62.93(14) . . ? Ag1B Ag2 Ag3A 91.3(2) . . ? Ag3B Ag2 Ag3A 7.0(3) . . ? S7 Ag2 Ag8 89.63(9) . . ? S5 Ag2 Ag8 80.02(8) . . ? S9 Ag2 Ag8 168.80(8) . . ? Ag10 Ag2 Ag8 129.32(5) . . ? Ag1B Ag2 Ag8 65.36(17) . . ? Ag3B Ag2 Ag8 105.0(2) . . ? Ag3A Ag2 Ag8 101.17(15) . . ? S7 Ag2 Ag1A 131.94(13) . . ? S5 Ag2 Ag1A 51.63(10) . . ? S9 Ag2 Ag1A 119.08(9) . . ? Ag10 Ag2 Ag1A 77.49(6) . . ? Ag1B Ag2 Ag1A 10.46(17) . . ? Ag3B Ag2 Ag1A 101.5(2) . . ? Ag3A Ag2 Ag1A 94.51(14) . . ? Ag8 Ag2 Ag1A 54.96(5) . . ? S10A Ag3A S1 122.4(4) . . ? S10A Ag3A S7 112.3(4) . . ? S1 Ag3A S7 112.0(3) . . ? S10A Ag3A S8 97.6(4) . . ? S1 Ag3A S8 122.2(3) . . ? S7 Ag3A S8 83.6(2) . . ? S10A Ag3A Ag9 97.1(4) . . ? S1 Ag3A Ag9 52.01(15) . . ? S7 Ag3A Ag9 86.1(2) . . ? S8 Ag3A Ag9 164.4(3) . . ? S10A Ag3A Ag4 94.4(4) . . ? S1 Ag3A Ag4 84.1(2) . . ? S7 Ag3A Ag4 129.9(3) . . ? S8 Ag3A Ag4 50.26(15) . . ? Ag9 Ag3A Ag4 133.4(2) . . ? S10A Ag3A Ag2 156.1(4) . . ? S1 Ag3A Ag2 67.34(18) . . ? S7 Ag3A Ag2 47.80(15) . . ? S8 Ag3A Ag2 93.2(2) . . ? Ag9 Ag3A Ag2 71.21(17) . . ? Ag4 Ag3A Ag2 108.9(2) . . ? S10A Ag3A Ag10 147.6(4) . . ? S1 Ag3A Ag10 47.70(14) . . ? S7 Ag3A Ag10 98.7(2) . . ? S8 Ag3A Ag10 75.80(18) . . ? Ag9 Ag3A Ag10 94.38(19) . . ? Ag4 Ag3A Ag10 56.66(13) . . ? Ag2 Ag3A Ag10 56.07(12) . . ? S10B Ag3B S7 116.9(7) . . ? S10B Ag3B S8 112.5(5) . . ? S7 Ag3B S8 95.4(4) . . ? S10B Ag3B S1 99.6(5) . . ? S7 Ag3B S1 111.9(4) . . ? S8 Ag3B S1 121.8(5) . . ? S10B Ag3B Ag2 145.1(5) . . ? S7 Ag3B Ag2 50.9(2) . . ? S8 Ag3B Ag2 101.8(3) . . ? S1 Ag3B Ag2 65.9(3) . . ? S10B Ag3B Ag4 96.1(5) . . ? S7 Ag3B Ag4 141.6(4) . . ? S8 Ag3B Ag4 51.7(2) . . ? S1 Ag3B Ag4 78.8(3) . . ? Ag2 Ag3B Ag4 110.7(4) . . ? S10B Ag3B Ag9 77.5(4) . . ? S7 Ag3B Ag9 85.9(4) . . ? S8 Ag3B Ag9 167.7(5) . . ? S1 Ag3B Ag9 47.15(19) . . ? Ag2 Ag3B Ag9 69.5(2) . . ? Ag4 Ag3B Ag9 122.0(4) . . ? S10B Ag3B Ag10 135.4(6) . . ? S7 Ag3B Ag10 104.1(4) . . ? S8 Ag3B Ag10 78.8(3) . . ? S1 Ag3B Ag10 45.91(19) . . ? Ag2 Ag3B Ag10 56.69(19) . . ? Ag4 Ag3B Ag10 55.9(2) . . ? Ag9 Ag3B Ag10 89.0(3) . . ? S8 Ag4 S11 117.45(12) . . ? S8 Ag4 S13 118.00(11) . . ? S11 Ag4 S13 124.28(11) . . ? S8 Ag4 Ag10 85.81(7) . . ? S11 Ag4 Ag10 132.86(9) . . ? S13 Ag4 Ag10 56.95(7) . . ? S8 Ag4 Ag3A 61.20(15) . . ? S11 Ag4 Ag3A 89.94(16) . . ? S13 Ag4 Ag3A 121.42(15) . . ? Ag10 Ag4 Ag3A 64.92(13) . . ? S8 Ag4 Ag5A 128.72(8) . . ? S11 Ag4 Ag5A 52.33(9) . . ? S13 Ag4 Ag5A 94.99(9) . . ? Ag10 Ag4 Ag5A 80.83(5) . . ? Ag3A Ag4 Ag5A 68.31(14) . . ? S8 Ag4 Ag3B 53.9(2) . . ? S11 Ag4 Ag3B 94.7(2) . . ? S13 Ag4 Ag3B 122.2(2) . . ? Ag10 Ag4 Ag3B 65.2(2) . . ? Ag3A Ag4 Ag3B 7.4(3) . . ? Ag5A Ag4 Ag3B 75.7(2) . . ? S8 Ag4 Ag5B 116.50(18) . . ? S11 Ag4 Ag5B 58.61(16) . . ? S13 Ag4 Ag5B 100.09(18) . . ? Ag10 Ag4 Ag5B 74.44(14) . . ? Ag3A Ag4 Ag5B 55.7(2) . . ? Ag5A Ag4 Ag5B 12.77(15) . . ? Ag3B Ag4 Ag5B 63.0(3) . . ? S11 Ag5A S14A 115.93(15) . . ? S11 Ag5A S12 95.65(12) . . ? S14A Ag5A S12 117.88(15) . . ? S11 Ag5A S1 127.27(14) . . ? S14A Ag5A S1 93.67(14) . . ? S12 Ag5A S1 108.08(13) . . ? S11 Ag5A Ag6 145.33(11) . . ? S14A Ag5A Ag6 94.87(12) . . ? S12 Ag5A Ag6 53.72(7) . . ? S1 Ag5A Ag6 61.32(9) . . ? S11 Ag5A Ag4 52.49(9) . . ? S14A Ag5A Ag4 153.69(14) . . ? S12 Ag5A Ag4 88.05(8) . . ? S1 Ag5A Ag4 81.35(10) . . ? Ag6 Ag5A Ag4 105.02(7) . . ? S1 Ag5B S14B 134.6(6) . . ? S1 Ag5B Ag6 64.5(2) . . ? S14B Ag5B Ag6 94.9(6) . . ? S1 Ag5B Ag4 82.1(3) . . ? S14B Ag5B Ag4 142.4(6) . . ? Ag6 Ag5B Ag4 95.9(3) . . ? S16 Ag6 S12 119.81(11) . . ? S16 Ag6 S15 127.12(12) . . ? S12 Ag6 S15 105.55(10) . . ? S16 Ag6 S1 86.42(13) . . ? S12 Ag6 S1 105.73(10) . . ? S15 Ag6 S1 107.04(11) . . ? S16 Ag6 Ag5A 131.63(12) . . ? S12 Ag6 Ag5A 56.79(8) . . ? S15 Ag6 Ag5A 94.80(10) . . ? S1 Ag6 Ag5A 55.63(9) . . ? S16 Ag6 Ag7 96.02(8) . . ? S12 Ag6 Ag7 142.66(9) . . ? S15 Ag6 Ag7 51.94(7) . . ? S1 Ag6 Ag7 63.58(7) . . ? Ag5A Ag6 Ag7 92.40(5) . . ? S16 Ag6 Ag5B 127.85(19) . . ? S12 Ag6 Ag5B 71.48(19) . . ? S15 Ag6 Ag5B 89.92(19) . . ? S1 Ag6 Ag5B 44.37(17) . . ? Ag5A Ag6 Ag5B 14.71(16) . . ? Ag7 Ag6 Ag5B 78.50(18) . . ? S15 Ag7 S3 119.29(13) . . ? S15 Ag7 S17 112.27(12) . . ? S3 Ag7 S17 124.43(10) . . ? S15 Ag7 Ag1A 143.21(11) . . ? S3 Ag7 Ag1A 90.43(10) . . ? S17 Ag7 Ag1A 55.51(11) . . ? S15 Ag7 Ag1B 131.96(19) . . ? S3 Ag7 Ag1B 97.9(2) . . ? S17 Ag7 Ag1B 57.6(2) . . ? Ag1A Ag7 Ag1B 11.58(15) . . ? S15 Ag7 Ag6 54.16(9) . . ? S3 Ag7 Ag6 135.51(9) . . ? S17 Ag7 Ag6 91.15(8) . . ? Ag1A Ag7 Ag6 89.72(6) . . ? Ag1B Ag7 Ag6 78.20(16) . . ? S4 Ag8 S2 121.99(12) . . ? S4 Ag8 S6 121.89(13) . . ? S2 Ag8 S6 114.66(12) . . ? S4 Ag8 Ag1A 105.42(11) . . ? S2 Ag8 Ag1A 59.73(9) . . ? S6 Ag8 Ag1A 113.32(10) . . ? S4 Ag8 Ag9 138.05(9) . . ? S2 Ag8 Ag9 87.77(8) . . ? S6 Ag8 Ag9 51.27(8) . . ? Ag1A Ag8 Ag9 62.06(6) . . ? S4 Ag8 Ag2 70.42(8) . . ? S2 Ag8 Ag2 122.22(9) . . ? S6 Ag8 Ag2 90.71(8) . . ? Ag1A Ag8 Ag2 62.61(6) . . ? Ag9 Ag8 Ag2 68.52(4) . . ? S1 Ag9 S6 146.79(14) . . ? S1 Ag9 S3 104.86(12) . . ? S6 Ag9 S3 104.99(11) . . ? S1 Ag9 Ag3A 57.52(16) . . ? S6 Ag9 Ag3A 100.82(16) . . ? S3 Ag9 Ag3A 148.41(17) . . ? S1 Ag9 Ag8 107.64(10) . . ? S6 Ag9 Ag8 53.74(9) . . ? S3 Ag9 Ag8 98.06(7) . . ? Ag3A Ag9 Ag8 111.90(15) . . ? S1 Ag9 Ag1A 57.47(9) . . ? S6 Ag9 Ag1A 111.64(10) . . ? S3 Ag9 Ag1A 84.60(10) . . ? Ag3A Ag9 Ag1A 102.56(14) . . ? Ag8 Ag9 Ag1A 57.91(6) . . ? S1 Ag9 Ag3B 60.5(2) . . ? S6 Ag9 Ag3B 96.0(2) . . ? S3 Ag9 Ag3B 154.1(2) . . ? Ag3A Ag9 Ag3B 5.7(3) . . ? Ag8 Ag9 Ag3B 106.6(2) . . ? Ag1A Ag9 Ag3B 101.7(2) . . ? S1 Ag9 Ag1B 47.01(16) . . ? S6 Ag9 Ag1B 118.2(2) . . ? S3 Ag9 Ag1B 91.2(2) . . ? Ag3A Ag9 Ag1B 92.4(2) . . ? Ag8 Ag9 Ag1B 65.24(17) . . ? Ag1A Ag9 Ag1B 10.92(15) . . ? Ag3B Ag9 Ag1B 92.0(3) . . ? S1 Ag10 S9 133.42(13) . . ? S1 Ag10 S13 117.51(11) . . ? S9 Ag10 S13 103.94(10) . . ? S1 Ag10 Ag4 88.55(9) . . ? S9 Ag10 Ag4 100.76(7) . . ? S13 Ag10 Ag4 53.32(8) . . ? S1 Ag10 Ag2 72.26(9) . . ? S9 Ag10 Ag2 62.40(8) . . ? S13 Ag10 Ag2 161.97(9) . . ? Ag4 Ag10 Ag2 115.05(5) . . ? S1 Ag10 Ag3A 52.69(16) . . ? S9 Ag10 Ag3A 94.06(16) . . ? S13 Ag10 Ag3A 111.38(16) . . ? Ag4 Ag10 Ag3A 58.43(15) . . ? Ag2 Ag10 Ag3A 61.00(15) . . ? S1 Ag10 Ag3B 58.9(2) . . ? S9 Ag10 Ag3B 87.2(2) . . ? S13 Ag10 Ag3B 112.2(2) . . ? Ag4 Ag10 Ag3B 58.9(2) . . ? Ag2 Ag10 Ag3B 58.1(2) . . ? Ag3A Ag10 Ag3B 6.9(3) . . ? S1 Ag10 Ag1B 45.10(19) . . ? S9 Ag10 Ag1B 109.9(2) . . ? S13 Ag10 Ag1B 141.2(2) . . ? Ag4 Ag10 Ag1B 133.58(18) . . ? Ag2 Ag10 Ag1B 56.7(2) . . ? Ag3A Ag10 Ag1B 84.9(2) . . ? Ag3B Ag10 Ag1B 88.1(3) . . ? Ag5B S1 Ag1B 154.8(4) . . ? Ag5B S1 Ag10 110.3(3) . . ? Ag1B S1 Ag10 88.4(3) . . ? Ag5B S1 Ag9 93.0(3) . . ? Ag1B S1 Ag9 84.1(3) . . ? Ag10 S1 Ag9 136.06(17) . . ? Ag5B S1 Ag3A 75.8(3) . . ? Ag1B S1 Ag3A 125.8(4) . . ? Ag10 S1 Ag3A 79.61(19) . . ? Ag9 S1 Ag3A 70.5(2) . . ? Ag5B S1 Ag1A 148.4(3) . . ? Ag1B S1 Ag1A 11.0(3) . . ? Ag10 S1 Ag1A 98.46(15) . . ? Ag9 S1 Ag1A 73.88(10) . . ? Ag3A S1 Ag1A 123.5(2) . . ? Ag5B S1 Ag5A 14.0(3) . . ? Ag1B S1 Ag5A 154.8(3) . . ? Ag10 S1 Ag5A 98.08(11) . . ? Ag9 S1 Ag5A 106.85(15) . . ? Ag3A S1 Ag5A 79.3(2) . . ? Ag1A S1 Ag5A 153.95(17) . . ? Ag5B S1 Ag3B 80.9(3) . . ? Ag1B S1 Ag3B 121.5(4) . . ? Ag10 S1 Ag3B 75.2(2) . . ? Ag9 S1 Ag3B 72.4(3) . . ? Ag3A S1 Ag3B 5.7(4) . . ? Ag1A S1 Ag3B 120.0(3) . . ? Ag5A S1 Ag3B 83.7(2) . . ? Ag5B S1 Ag6 71.2(3) . . ? Ag1B S1 Ag6 92.8(3) . . ? Ag10 S1 Ag6 89.82(12) . . ? Ag9 S1 Ag6 133.66(15) . . ? Ag3A S1 Ag6 139.1(2) . . ? Ag1A S1 Ag6 97.02(13) . . ? Ag5A S1 Ag6 63.05(9) . . ? Ag3B S1 Ag6 141.4(3) . . ? P1 S2 Ag8 101.94(18) . . ? P1 S2 Ag1A 107.37(15) . . ? Ag8 S2 Ag1A 68.89(11) . . ? P1 S3 Ag7 104.11(17) . . ? P1 S3 Ag9 98.44(17) . . ? Ag7 S3 Ag9 85.89(12) . . ? C7 P1 C1 104.5(5) . . ? C7 P1 S3 108.9(4) . . ? C1 P1 S3 107.1(3) . . ? C7 P1 S2 108.1(4) . . ? C1 P1 S2 109.7(3) . . ? S3 P1 S2 117.7(2) . . ? C2 C1 C6 120.0 . . ? C2 C1 P1 121.4(5) . . ? C6 C1 P1 118.6(5) . . ? C1 C2 C3 120.0 . . ? C4 C3 C2 120.0 . . ? C3 C4 C5 120.0 . . ? C6 C5 C4 120.0 . . ? C5 C6 C1 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 P1 119.5(8) . . ? C12 C7 P1 120.5(8) . . ? C7 C8 C9 120.0 . . ? C10 C9 C8 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C11 C12 C7 120.0 . . ? P2 S4 Ag8 96.31(17) . . ? P2 S5 Ag1B 118.7(3) . . ? P2 S5 Ag2 97.99(18) . . ? Ag1B S5 Ag2 75.4(3) . . ? P2 S5 Ag1A 105.50(17) . . ? Ag1B S5 Ag1A 13.42(19) . . ? Ag2 S5 Ag1A 78.51(13) . . ? C13 P2 C19 104.9(4) . . ? C13 P2 S4 110.0(4) . . ? C19 P2 S4 111.3(3) . . ? C13 P2 S5 105.5(3) . . ? C19 P2 S5 108.7(3) . . ? S4 P2 S5 115.8(2) . . ? C14 C13 C18 120.0 . . ? C14 C13 P2 120.3(6) . . ? C18 C13 P2 119.6(6) . . ? C15 C14 C13 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P2 122.1(4) . . ? C24 C19 P2 117.8(4) . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C21 C22 C23 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C19 120.0 . . ? P3 S6 Ag9 108.66(16) . . ? P3 S6 Ag8 98.61(18) . . ? Ag9 S6 Ag8 74.99(11) . . ? P3 S7 Ag2 112.84(17) . . ? P3 S7 Ag3B 108.9(3) . . ? Ag2 S7 Ag3B 75.9(3) . . ? P3 S7 Ag3A 104.3(3) . . ? Ag2 S7 Ag3A 73.94(17) . . ? Ag3B S7 Ag3A 5.9(4) . . ? C31 P3 C25 107.1(5) . . ? C31 P3 S7 104.6(4) . . ? C25 P3 S7 108.1(4) . . ? C31 P3 S6 109.0(5) . . ? C25 P3 S6 108.3(3) . . ? S7 P3 S6 119.1(2) . . ? C26 C25 C30 120.0 . . ? C26 C25 P3 120.2(5) . . ? C30 C25 P3 119.8(5) . . ? C25 C26 C27 120.0 . . ? C26 C27 C28 120.0 . . ? C29 C28 C27 120.0 . . ? C28 C29 C30 120.0 . . ? C29 C30 C25 120.0 . . ? C32 C31 C36 120.0 . . ? C32 C31 P3 117.3(8) . . ? C36 C31 P3 122.7(8) . . ? C31 C32 C33 120.0 . . ? C34 C33 C32 120.0 . . ? C35 C34 C33 120.0 . . ? C34 C35 C36 120.0 . . ? C35 C36 C31 120.0 . . ? P4 S8 Ag4 101.31(15) . . ? P4 S8 Ag3B 112.3(3) . . ? Ag4 S8 Ag3B 74.4(3) . . ? P4 S8 Ag3A 114.10(19) . . ? Ag4 S8 Ag3A 68.54(17) . . ? Ag3B S8 Ag3A 6.0(4) . . ? P4 S9 Ag10 99.10(14) . . ? P4 S9 Ag2 114.04(16) . . ? Ag10 S9 Ag2 67.07(8) . . ? C43 P4 C37 104.9(4) . . ? C43 P4 S8 109.4(3) . . ? C37 P4 S8 106.3(3) . . ? C43 P4 S9 109.5(3) . . ? C37 P4 S9 107.7(3) . . ? S8 P4 S9 118.14(18) . . ? C38 C37 C42 120.0 . . ? C38 C37 P4 121.4(4) . . ? C42 C37 P4 118.5(4) . . ? C39 C38 C37 120.0 . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C42 C41 C40 120.0 . . ? C41 C42 C37 120.0 . . ? C44 C43 C48 120.0 . . ? C44 C43 P4 118.9(4) . . ? C48 C43 P4 121.0(4) . . ? C43 C44 C45 120.0 . . ? C44 C45 C46 120.0 . . ? C47 C46 C45 120.0 . . ? C46 C47 C48 120.0 . . ? C47 C48 C43 120.0 . . ? P5 S10A Ag3A 105.4(6) . . ? P5 S10B Ag3B 101.3(7) . . ? P5 S11 Ag5A 104.91(17) . . ? P5 S11 Ag4 99.40(17) . . ? Ag5A S11 Ag4 75.18(10) . . ? C55 P5 C49 105.0(6) . . ? C55 P5 S10A 102.5(6) . . ? C49 P5 S10A 107.6(6) . . ? C55 P5 S11 110.2(5) . . ? C49 P5 S11 105.2(4) . . ? S10A P5 S11 124.8(4) . . ? C55 P5 S10B 111.7(7) . . ? C49 P5 S10B 109.3(6) . . ? S10A P5 S10B 10.8(7) . . ? S11 P5 S10B 114.7(5) . . ? C50 C49 C54 120.0 . . ? C50 C49 P5 115.8(6) . . ? C54 C49 P5 124.2(6) . . ? C51 C50 C49 120.0 . . ? C50 C51 C52 120.0 . . ? C53 C52 C51 120.0 . . ? C52 C53 C54 120.0 . . ? C53 C54 C49 120.0 . . ? C56 C55 C60 120.0 . . ? C56 C55 P5 120.4(8) . . ? C60 C55 P5 119.5(8) . . ? C55 C56 C57 120.0 . . ? C58 C57 C56 120.0 . . ? C59 C58 C57 120.0 . . ? C60 C59 C58 120.0 . . ? C59 C60 C55 120.0 . . ? P6 S12 Ag6 110.79(15) . . ? P6 S12 Ag5A 107.57(16) . . ? Ag6 S12 Ag5A 69.48(8) . . ? P6 S13 Ag4 94.12(15) . . ? P6 S13 Ag10 125.56(17) . . ? Ag4 S13 Ag10 69.73(8) . . ? C61 P6 C67 106.7(4) . . ? C61 P6 S13 108.1(3) . . ? C67 P6 S13 105.8(3) . . ? C61 P6 S12 107.4(3) . . ? C67 P6 S12 108.4(3) . . ? S13 P6 S12 119.90(18) . . ? C62 C61 C66 120.0 . . ? C62 C61 P6 120.0(5) . . ? C66 C61 P6 120.0(5) . . ? C63 C62 C61 120.0 . . ? C62 C63 C64 120.0 . . ? C65 C64 C63 120.0 . . ? C64 C65 C66 120.0 . . ? C65 C66 C61 120.0 . . ? C68 C67 C72 120.0 . . ? C68 C67 P6 122.4(4) . . ? C72 C67 P6 117.5(4) . . ? C69 C68 C67 120.0 . . ? C68 C69 C70 120.0 . . ? C71 C70 C69 120.0 . . ? C70 C71 C72 120.0 . . ? C71 C72 C67 120.0 . . ? P7 S14A Ag5A 102.0(2) . . ? P7 S14B Ag5B 114.0(10) . . ? P7 S15 Ag7 102.76(17) . . ? P7 S15 Ag6 105.68(16) . . ? Ag7 S15 Ag6 73.90(11) . . ? S14B P7 C79 108.8(9) . . ? S14B P7 C73 83.4(8) . . ? C79 P7 C73 107.0(6) . . ? S14B P7 S15 127.8(7) . . ? C79 P7 S15 116.4(5) . . ? C73 P7 S15 106.0(4) . . ? S14B P7 S14A 22.6(7) . . ? C79 P7 S14A 103.1(5) . . ? C73 P7 S14A 105.9(4) . . ? S15 P7 S14A 117.6(2) . . ? C74 C73 C78 120.0 . . ? C74 C73 P7 121.8(6) . . ? C78 C73 P7 118.1(7) . . ? C75 C74 C73 120.0 . . ? C74 C75 C76 120.0 . . ? C77 C76 C75 120.0 . . ? C78 C77 C76 120.0 . . ? C77 C78 C73 120.0 . . ? C80 C79 C84 120.0 . . ? C80 C79 P7 120.4(9) . . ? C84 C79 P7 119.5(9) . . ? C81 C80 C79 120.0 . . ? C80 C81 C82 120.0 . . ? C83 C82 C81 120.0 . . ? C84 C83 C82 120.0 . . ? C83 C84 C79 120.0 . . ? P8 S16 Ag6 103.0(2) . . ? P8 S17 Ag7 110.44(14) . . ? P8 S17 Ag1A 102.26(18) . . ? Ag7 S17 Ag1A 70.14(11) . . ? P8 S17 Ag1B 90.1(3) . . ? Ag7 S17 Ag1B 70.3(2) . . ? Ag1A S17 Ag1B 12.84(18) . . ? C91 P8 C85 105.3(5) . . ? C91 P8 S16 109.3(3) . . ? C85 P8 S16 109.1(4) . . ? C91 P8 S17 109.6(4) . . ? C85 P8 S17 104.8(3) . . ? S16 P8 S17 117.9(2) . . ? C86 C85 C90 120.0 . . ? C86 C85 P8 120.7(5) . . ? C90 C85 P8 119.3(5) . . ? C87 C86 C85 120.0 . . ? C86 C87 C88 120.0 . . ? C87 C88 C89 120.0 . . ? C88 C89 C90 120.0 . . ? C89 C90 C85 120.0 . . ? C92 C91 C96 120.0 . . ? C92 C91 P8 118.1(6) . . ? C96 C91 P8 121.9(6) . . ? C91 C92 C93 120.0 . . ? C94 C93 C92 120.0 . . ? C93 C94 C95 120.0 . . ? C94 C95 C96 120.0 . . ? C95 C96 C91 120.0 . . ? S19 Ag11 S18 122.44(16) . . ? S19 Ag11 Ag17 54.29(11) . . ? S18 Ag11 Ag17 78.13(12) . . ? S19 Ag11 Ag12 173.80(18) . . ? S18 Ag11 Ag12 57.60(13) . . ? Ag17 Ag11 Ag12 129.46(13) . . ? S19 Ag11 Ag19 126.53(14) . . ? S18 Ag11 Ag19 94.23(12) . . ? Ag17 Ag11 Ag19 106.65(11) . . ? Ag12 Ag11 Ag19 58.69(9) . . ? S19 Ag11 Ag18 121.46(15) . . ? S18 Ag11 Ag18 46.91(10) . . ? Ag17 Ag11 Ag18 68.65(9) . . ? Ag12 Ag11 Ag18 63.64(11) . . ? Ag19 Ag11 Ag18 56.59(8) . . ? S18 Ag21 S19 110.2(2) . . ? S18 Ag21 Ag29 69.36(17) . . ? S19 Ag21 Ag29 97.0(2) . . ? S25 Ag12 S18 112.0(2) . . ? S25 Ag12 Ag20 109.14(14) . . ? S18 Ag12 Ag20 49.89(10) . . ? S25 Ag12 Ag13 54.61(11) . . ? S18 Ag12 Ag13 60.33(12) . . ? Ag20 Ag12 Ag13 63.23(9) . . ? S25 Ag12 Ag19 90.95(13) . . ? S18 Ag12 Ag19 92.60(12) . . ? Ag20 Ag12 Ag19 141.60(14) . . ? Ag13 Ag12 Ag19 109.08(13) . . ? S25 Ag12 Ag11 144.04(17) . . ? S18 Ag12 Ag11 51.25(10) . . ? Ag20 Ag12 Ag11 84.12(11) . . ? Ag13 Ag12 Ag11 109.35(14) . . ? Ag19 Ag12 Ag11 62.23(9) . . ? S25 Ag12 Ag18 85.37(15) . . ? S18 Ag12 Ag18 44.86(11) . . ? Ag20 Ag12 Ag18 91.88(13) . . ? Ag13 Ag12 Ag18 60.42(9) . . ? Ag19 Ag12 Ag18 56.49(8) . . ? Ag11 Ag12 Ag18 60.31(9) . . ? S25 Ag22 S28 106.6(2) . . ? S25 Ag22 Ag20 115.1(2) . . ? S28 Ag22 Ag20 54.70(14) . . ? S25 Ag22 Ag29 90.2(2) . . ? S28 Ag22 Ag29 160.2(3) . . ? Ag20 Ag22 Ag29 108.9(2) . . ? S25 Ag22 Ag13 54.84(16) . . ? S28 Ag22 Ag13 89.35(17) . . ? Ag20 Ag22 Ag13 62.85(13) . . ? Ag29 Ag22 Ag13 91.95(18) . . ? S29 Ag13 S25 117.72(12) . . ? S29 Ag13 S27 108.99(10) . . ? S25 Ag13 S27 92.70(10) . . ? S29 Ag13 S18 106.78(12) . . ? S25 Ag13 S18 106.28(12) . . ? S27 Ag13 S18 124.62(11) . . ? S29 Ag13 Ag12 143.22(10) . . ? S25 Ag13 Ag12 53.91(11) . . ? S27 Ag13 Ag12 107.22(10) . . ? S18 Ag13 Ag12 55.03(11) . . ? S29 Ag13 Ag14 94.13(8) . . ? S25 Ag13 Ag14 139.24(9) . . ? S27 Ag13 Ag14 50.89(7) . . ? S18 Ag13 Ag14 86.03(8) . . ? Ag12 Ag13 Ag14 113.76(8) . . ? S29 Ag13 Ag22 153.50(12) . . ? S25 Ag13 Ag22 49.37(15) . . ? S27 Ag13 Ag22 95.61(11) . . ? S18 Ag13 Ag22 64.30(14) . . ? Ag12 Ag13 Ag22 12.11(9) . . ? Ag14 Ag13 Ag22 109.37(12) . . ? S29 Ag13 Ag20 137.23(10) . . ? S25 Ag13 Ag20 103.44(9) . . ? S27 Ag13 Ag20 78.51(8) . . ? S18 Ag13 Ag20 46.85(8) . . ? Ag12 Ag13 Ag20 57.34(8) . . ? Ag14 Ag13 Ag20 57.11(3) . . ? Ag22 Ag13 Ag20 56.14(13) . . ? S29 Ag13 Ag18 80.32(9) . . ? S25 Ag13 Ag18 87.49(9) . . ? S27 Ag13 Ag18 169.19(10) . . ? S18 Ag13 Ag18 45.42(8) . . ? Ag12 Ag13 Ag18 64.38(8) . . ? Ag14 Ag13 Ag18 124.59(7) . . ? Ag22 Ag13 Ag18 76.34(10) . . ? Ag20 Ag13 Ag18 90.93(6) . . ? S30 Ag14 S27 119.70(11) . . ? S30 Ag14 S31 124.79(11) . . ? S27 Ag14 S31 115.49(11) . . ? S30 Ag14 Ag20 130.52(8) . . ? S27 Ag14 Ag20 85.29(8) . . ? S31 Ag14 Ag20 54.79(7) . . ? S30 Ag14 Ag13 93.91(8) . . ? S27 Ag14 Ag13 57.17(8) . . ? S31 Ag14 Ag13 117.71(7) . . ? Ag20 Ag14 Ag13 62.93(4) . . ? S30 Ag14 Ag15 54.71(8) . . ? S27 Ag14 Ag15 126.48(8) . . ? S31 Ag14 Ag15 93.42(8) . . ? Ag20 Ag14 Ag15 75.92(4) . . ? Ag13 Ag14 Ag15 69.72(4) . . ? S33 Ag15 S30 112.67(10) . . ? S33 Ag15 S32 119.21(10) . . ? S30 Ag15 S32 99.79(10) . . ? S33 Ag15 S18 91.78(10) . . ? S30 Ag15 S18 133.46(12) . . ? S32 Ag15 S18 101.50(11) . . ? S33 Ag15 Ag14 149.27(7) . . ? S30 Ag15 Ag14 51.25(8) . . ? S32 Ag15 Ag14 90.94(8) . . ? S18 Ag15 Ag14 87.46(8) . . ? S33 Ag15 Ag16 92.95(6) . . ? S30 Ag15 Ag16 151.09(9) . . ? S32 Ag15 Ag16 54.06(7) . . ? S18 Ag15 Ag16 54.33(9) . . ? Ag14 Ag15 Ag16 111.11(5) . . ? S20 Ag16 S32 116.97(12) . . ? S20 Ag16 S34 117.74(10) . . ? S32 Ag16 S34 99.80(10) . . ? S20 Ag16 S18 105.27(14) . . ? S32 Ag16 S18 104.88(11) . . ? S34 Ag16 S18 111.65(10) . . ? S20 Ag16 Ag15 149.91(11) . . ? S32 Ag16 Ag15 53.84(8) . . ? S34 Ag16 Ag15 92.32(6) . . ? S18 Ag16 Ag15 58.38(9) . . ? S20 Ag16 Ag17 99.17(9) . . ? S32 Ag16 Ag17 142.44(10) . . ? S34 Ag16 Ag17 50.99(7) . . ? S18 Ag16 Ag17 72.85(8) . . ? Ag15 Ag16 Ag17 99.12(5) . . ? S34 Ag17 S19 116.54(11) . . ? S34 Ag17 S22 115.76(12) . . ? S19 Ag17 S22 126.14(13) . . ? S34 Ag17 Ag11 130.07(10) . . ? S19 Ag17 Ag11 54.93(11) . . ? S22 Ag17 Ag11 98.38(13) . . ? S34 Ag17 Ag28 103.40(8) . . ? S19 Ag17 Ag28 126.90(13) . . ? S22 Ag17 Ag28 47.82(15) . . ? Ag11 Ag17 Ag28 72.89(10) . . ? S34 Ag17 Ag16 55.17(7) . . ? S19 Ag17 Ag16 88.94(10) . . ? S22 Ag17 Ag16 132.43(13) . . ? Ag11 Ag17 Ag16 74.94(8) . . ? Ag28 Ag17 Ag16 86.42(7) . . ? S26 Ag18 S18 139.1(2) . . ? S26 Ag18 S22 100.55(15) . . ? S18 Ag18 S22 114.63(17) . . ? S26 Ag18 Ag19 54.62(12) . . ? S18 Ag18 Ag19 101.40(14) . . ? S22 Ag18 Ag19 93.11(11) . . ? S26 Ag18 Ag13 91.65(12) . . ? S18 Ag18 Ag13 60.71(10) . . ? S22 Ag18 Ag13 161.47(13) . . ? Ag19 Ag18 Ag13 105.35(10) . . ? S26 Ag18 Ag11 115.38(15) . . ? S18 Ag18 Ag11 51.18(11) . . ? S22 Ag18 Ag11 85.83(14) . . ? Ag19 Ag18 Ag11 60.89(8) . . ? Ag13 Ag18 Ag11 101.57(9) . . ? S26 Ag18 Ag12 85.30(15) . . ? S18 Ag18 Ag12 54.56(13) . . ? S22 Ag18 Ag12 139.11(15) . . ? Ag19 Ag18 Ag12 57.43(9) . . ? Ag13 Ag18 Ag12 55.20(8) . . ? Ag11 Ag18 Ag12 56.05(9) . . ? S22 Ag28 S18 129.2(2) . . ? S22 Ag28 S33 97.90(18) . . ? S18 Ag28 S33 93.83(14) . . ? S22 Ag28 S26 96.72(17) . . ? S18 Ag28 S26 105.56(18) . . ? S33 Ag28 S26 139.41(17) . . ? S22 Ag28 Ag17 55.02(16) . . ? S18 Ag28 Ag17 76.60(13) . . ? S33 Ag28 Ag17 87.23(11) . . ? S26 Ag28 Ag17 131.46(14) . . ? S22 Ag28 Ag29 90.82(17) . . ? S18 Ag28 Ag29 69.79(16) . . ? S33 Ag28 Ag29 163.39(18) . . ? S26 Ag28 Ag29 52.34(14) . . ? Ag17 Ag28 Ag29 86.24(13) . . ? S21 Ag19 S26 116.67(16) . . ? S21 Ag19 Ag18 91.32(11) . . ? S26 Ag19 Ag18 47.93(13) . . ? S21 Ag19 Ag12 122.00(13) . . ? S26 Ag19 Ag12 87.43(13) . . ? Ag18 Ag19 Ag12 66.08(11) . . ? S21 Ag19 Ag11 63.06(11) . . ? S26 Ag19 Ag11 110.34(14) . . ? Ag18 Ag19 Ag11 62.52(8) . . ? Ag12 Ag19 Ag11 59.09(9) . . ? S21 Ag29 S26 108.7(2) . . ? S21 Ag29 Ag22 154.5(2) . . ? S26 Ag29 Ag22 96.66(17) . . ? S21 Ag29 Ag21 88.75(18) . . ? S26 Ag29 Ag21 139.5(2) . . ? Ag22 Ag29 Ag21 69.30(19) . . ? S21 Ag29 Ag28 94.04(16) . . ? S26 Ag29 Ag28 59.30(15) . . ? Ag22 Ag29 Ag28 96.28(19) . . ? Ag21 Ag29 Ag28 83.87(17) . . ? S18 Ag20 S28 128.04(13) . . ? S18 Ag20 S31 125.18(13) . . ? S28 Ag20 S31 105.17(10) . . ? S18 Ag20 Ag22 72.70(14) . . ? S28 Ag20 Ag22 55.42(12) . . ? S31 Ag20 Ag22 158.47(13) . . ? S18 Ag20 Ag12 60.42(12) . . ? S28 Ag20 Ag12 67.87(10) . . ? S31 Ag20 Ag12 169.64(10) . . ? Ag22 Ag20 Ag12 12.61(10) . . ? S18 Ag20 Ag14 97.89(10) . . ? S28 Ag20 Ag14 102.12(7) . . ? S31 Ag20 Ag14 54.06(8) . . ? Ag22 Ag20 Ag14 116.49(13) . . ? Ag12 Ag20 Ag14 118.62(9) . . ? S18 Ag20 Ag13 61.59(10) . . ? S28 Ag20 Ag13 88.58(9) . . ? S31 Ag20 Ag13 114.01(8) . . ? Ag22 Ag20 Ag13 61.01(13) . . ? Ag12 Ag20 Ag13 59.43(9) . . ? Ag14 Ag20 Ag13 59.96(3) . . ? Ag18 S18 Ag20 141.48(19) . . ? Ag18 S18 Ag11 81.92(13) . . ? Ag20 S18 Ag11 109.59(17) . . ? Ag18 S18 Ag28 20.40(8) . . ? Ag20 S18 Ag28 155.84(19) . . ? Ag11 S18 Ag28 86.89(14) . . ? Ag18 S18 Ag21 106.02(19) . . ? Ag20 S18 Ag21 87.20(19) . . ? Ag11 S18 Ag21 24.65(12) . . ? Ag28 S18 Ag21 111.3(2) . . ? Ag18 S18 Ag16 123.61(17) . . ? Ag20 S18 Ag16 94.07(13) . . ? Ag11 S18 Ag16 88.07(13) . . ? Ag28 S18 Ag16 104.32(16) . . ? Ag21 S18 Ag16 79.14(14) . . ? Ag18 S18 Ag12 80.57(15) . . ? Ag20 S18 Ag12 69.68(13) . . ? Ag11 S18 Ag12 71.15(14) . . ? Ag28 S18 Ag12 100.90(17) . . ? Ag21 S18 Ag12 70.92(16) . . ? Ag16 S18 Ag12 146.22(18) . . ? Ag18 S18 Ag15 97.60(15) . . ? Ag20 S18 Ag15 89.38(11) . . ? Ag11 S18 Ag15 150.24(17) . . ? Ag28 S18 Ag15 83.57(14) . . ? Ag21 S18 Ag15 145.91(19) . . ? Ag16 S18 Ag15 67.29(10) . . ? Ag12 S18 Ag15 138.38(15) . . ? Ag18 S18 Ag13 73.87(12) . . ? Ag20 S18 Ag13 71.56(10) . . ? Ag11 S18 Ag13 132.14(17) . . ? Ag28 S18 Ag13 84.29(14) . . ? Ag21 S18 Ag13 135.01(19) . . ? Ag16 S18 Ag13 139.64(14) . . ? Ag12 S18 Ag13 64.64(12) . . ? Ag15 S18 Ag13 74.85(9) . . ? P9 S19 Ag17 110.49(16) . . ? P9 S19 Ag11 105.9(2) . . ? Ag17 S19 Ag11 70.77(11) . . ? P9 S19 Ag21 83.5(2) . . ? Ag17 S19 Ag21 83.99(14) . . ? Ag11 S19 Ag21 23.19(11) . . ? P9 S20 Ag16 104.4(2) . . ? C97 P9 C103 101.8(4) . . ? C97 P9 S20 110.5(3) . . ? C103 P9 S20 109.3(4) . . ? C97 P9 S19 111.0(3) . . ? C103 P9 S19 105.7(3) . . ? S20 P9 S19 117.3(2) . . ? C98 C97 C102 120.0 . . ? C98 C97 P9 117.7(5) . . ? C102 C97 P9 122.3(5) . . ? C99 C98 C97 120.0 . . ? C98 C99 C100 120.0 . . ? C101 C100 C99 120.0 . . ? C100 C101 C102 120.0 . . ? C101 C102 C97 120.0 . . ? C104 C103 C108 120.0 . . ? C104 C103 P9 117.4(5) . . ? C108 C103 P9 122.6(5) . . ? C103 C104 C105 120.0 . . ? C106 C105 C104 120.0 . . ? C107 C106 C105 120.0 . . ? C106 C107 C108 120.0 . . ? C107 C108 C103 120.0 . . ? P10 S21 Ag19 100.1(2) . . ? P10 S21 Ag29 101.3(2) . . ? Ag19 S21 Ag29 21.11(12) . . ? P10 S22 Ag28 116.0(3) . . ? P10 S22 Ag17 102.2(2) . . ? Ag28 S22 Ag17 77.17(16) . . ? P10 S22 Ag18 99.6(2) . . ? Ag28 S22 Ag18 16.50(9) . . ? Ag17 S22 Ag18 81.76(13) . . ? C115 P10 C109 102.5(7) . . ? C115 P10 S21 112.9(7) . . ? C109 P10 S21 111.0(4) . . ? C115 P10 S22 104.2(5) . . ? C109 P10 S22 107.1(4) . . ? S21 P10 S22 117.8(2) . . ? C110 C109 C114 120.0 . . ? C110 C109 P10 118.9(6) . . ? C114 C109 P10 121.1(6) . . ? C109 C110 C111 120.0 . . ? C110 C111 C112 120.0 . . ? C113 C112 C111 120.0 . . ? C112 C113 C114 120.0 . . ? C113 C114 C109 120.0 . . ? C116 C115 C120 120.0 . . ? C116 C115 P10 122.3(12) . . ? C120 C115 P10 117.6(12) . . ? C117 C116 C115 120.0 . . ? C116 C117 C118 120.0 . . ? C119 C118 C117 120.0 . . ? C118 C119 C120 120.0 . . ? C119 C120 C115 120.0 . . ? C127 P11A C121 102.2(6) . . ? C127 P11A S24A 117.2(5) . . ? C121 P11A S24A 112.1(5) . . ? C127 P11A S23A 105.1(5) . . ? C121 P11A S23A 101.9(5) . . ? S24A P11A S23A 116.4(4) . . ? C121 P11B C127 100.0(6) . . ? C121 P11B S23B 117.0(8) . . ? C127 P11B S23B 118.7(7) . . ? C121 P11B S24B 101.4(7) . . ? C127 P11B S24B 100.6(7) . . ? S23B P11B S24B 116.1(6) . . ? C122 C121 C126 120.0 . . ? C122 C121 P11B 134.7(7) . . ? C126 C121 P11B 104.4(7) . . ? C122 C121 P11A 114.4(6) . . ? C126 C121 P11A 125.4(6) . . ? P11B C121 P11A 25.1(3) . . ? C123 C122 C121 120.0 . . ? C122 C123 C124 120.0 . . ? C125 C124 C123 120.0 . . ? C124 C125 C126 120.0 . . ? C125 C126 C121 120.0 . . ? C128 C127 C132 120.0 . . ? C128 C127 P11A 127.7(6) . . ? C132 C127 P11A 112.0(6) . . ? C128 C127 P11B 107.9(6) . . ? C132 C127 P11B 131.5(6) . . ? P11A C127 P11B 24.0(3) . . ? C129 C128 C127 120.0 . . ? C128 C129 C130 120.0 . . ? C131 C130 C129 120.0 . . ? C132 C131 C130 120.0 . . ? C131 C132 C127 120.0 . . ? P12 S25 Ag22 120.3(2) . . ? P12 S25 Ag12 106.96(17) . . ? Ag22 S25 Ag12 14.41(14) . . ? P12 S25 Ag13 100.64(18) . . ? Ag22 S25 Ag13 75.79(19) . . ? Ag12 S25 Ag13 71.48(14) . . ? P12 S26 Ag18 114.9(2) . . ? P12 S26 Ag19 100.0(2) . . ? Ag18 S26 Ag19 77.46(16) . . ? P12 S26 Ag29 101.6(2) . . ? Ag18 S26 Ag29 58.69(17) . . ? Ag19 S26 Ag29 19.76(11) . . ? P12 S26 Ag28 124.4(2) . . ? Ag18 S26 Ag28 13.37(11) . . ? Ag19 S26 Ag28 85.68(17) . . ? Ag29 S26 Ag28 68.36(18) . . ? C139 P12 C133 105.1(5) . . ? C139 P12 S26 109.1(5) . . ? C133 P12 S26 108.2(4) . . ? C139 P12 S25 106.4(4) . . ? C133 P12 S25 107.8(4) . . ? S26 P12 S25 119.3(2) . . ? C134 C133 C138 120.0 . . ? C134 C133 P12 120.5(6) . . ? C138 C133 P12 119.5(6) . . ? C133 C134 C135 120.0 . . ? C136 C135 C134 120.0 . . ? C135 C136 C137 120.0 . . ? C138 C137 C136 120.0 . . ? C137 C138 C133 120.0 . . ? C140 C139 C144 120.0 . . ? C140 C139 P12 120.2(8) . . ? C144 C139 P12 119.7(8) . . ? C139 C140 C141 120.0 . . ? C142 C141 C140 120.0 . . ? C143 C142 C141 120.0 . . ? C144 C143 C142 120.0 . . ? C143 C144 C139 120.0 . . ? P13 S27 Ag14 102.40(15) . . ? P13 S27 Ag13 110.13(14) . . ? Ag14 S27 Ag13 71.94(9) . . ? P13 S28 Ag20 96.94(15) . . ? P13 S28 Ag22 116.7(2) . . ? Ag20 S28 Ag22 69.89(17) . . ? C151 P13 C145 105.4(4) . . ? C151 P13 S27 108.9(3) . . ? C145 P13 S27 105.5(3) . . ? C151 P13 S28 109.6(3) . . ? C145 P13 S28 107.9(3) . . ? S27 P13 S28 118.62(19) . . ? C146 C145 C150 120.0 . . ? C146 C145 P13 119.2(4) . . ? C150 C145 P13 120.8(4) . . ? C145 C146 C147 120.0 . . ? C146 C147 C148 120.0 . . ? C147 C148 C149 120.0 . . ? C150 C149 C148 120.0 . . ? C149 C150 C145 120.0 . . ? C152 C151 C156 120.0 . . ? C152 C151 P13 121.5(4) . . ? C156 C151 P13 118.2(4) . . ? C153 C152 C151 120.0 . . ? C152 C153 C154 120.0 . . ? C155 C154 C153 120.0 . . ? C156 C155 C154 120.0 . . ? C155 C156 C151 120.0 . . ? P14 S29 Ag13 103.81(16) . . ? P14 S30 Ag14 99.22(15) . . ? P14 S30 Ag15 100.08(14) . . ? Ag14 S30 Ag15 74.04(9) . . ? C163 P14 C157 105.5(4) . . ? C163 P14 S29 107.4(3) . . ? C157 P14 S29 111.3(3) . . ? C163 P14 S30 105.7(3) . . ? C157 P14 S30 108.3(3) . . ? S29 P14 S30 117.74(18) . . ? C158 C157 C162 120.0 . . ? C158 C157 P14 120.8(5) . . ? C162 C157 P14 119.2(5) . . ? C157 C158 C159 120.0 . . ? C158 C159 C160 120.0 . . ? C161 C160 C159 120.0 . . ? C160 C161 C162 120.0 . . ? C161 C162 C157 120.0 . . ? C164 C163 C168 120.0 . . ? C164 C163 P14 123.0(5) . . ? C168 C163 P14 117.0(5) . . ? C165 C164 C163 120.0 . . ? C164 C165 C166 120.0 . . ? C165 C166 C167 120.0 . . ? C168 C167 C166 120.0 . . ? C167 C168 C163 120.0 . . ? P15 S31 Ag14 96.62(15) . . ? P15 S31 Ag20 118.07(16) . . ? Ag14 S31 Ag20 71.15(9) . . ? P15 S32 Ag15 106.58(16) . . ? P15 S32 Ag16 115.93(16) . . ? Ag15 S32 Ag16 72.10(8) . . ? C169 P15 C175 106.3(3) . . ? C169 P15 S32 107.9(3) . . ? C175 P15 S32 108.4(2) . . ? C169 P15 S31 106.0(3) . . ? C175 P15 S31 106.5(2) . . ? S32 P15 S31 120.93(17) . . ? C170 C169 C174 120.0 . . ? C170 C169 P15 121.6(4) . . ? C174 C169 P15 118.4(4) . . ? C171 C170 C169 120.0 . . ? C172 C171 C170 120.0 . . ? C171 C172 C173 120.0 . . ? C174 C173 C172 120.0 . . ? C173 C174 C169 120.0 . . ? C176 C175 C180 120.0 . . ? C176 C175 P15 119.17(17) . . ? C180 C175 P15 120.78(16) . . ? C175 C176 C177 120.0 . . ? C176 C177 C178 120.0 . . ? C179 C178 C177 120.0 . . ? C180 C179 C178 120.0 . . ? C179 C180 C175 120.0 . . ? P16 S33 Ag15 101.22(6) . . ? P16 S33 Ag28 113.66(11) . . ? Ag15 S33 Ag28 86.46(13) . . ? P16 S34 Ag17 104.44(9) . . ? P16 S34 Ag16 106.28(7) . . ? Ag17 S34 Ag16 73.84(10) . . ? C181 P16 C187 102.0(6) . . ? C181 P16 S33 110.0(4) . . ? C187 P16 S33 109.0(4) . . ? C181 P16 S34 110.3(4) . . ? C187 P16 S34 104.3(4) . . ? S33 P16 S34 119.7 . . ? C182 C181 C186 120.0 . . ? C182 C181 P16 118.4(9) . . ? C186 C181 P16 121.4(9) . . ? C181 C182 C183 120.0 . . ? C182 C183 C184 120.0 . . ? C185 C184 C183 120.0 . . ? C184 C185 C186 120.0 . . ? C185 C186 C181 120.0 . . ? C188 C187 C192 120.0 . . ? C188 C187 P16 121.9(7) . . ? C192 C187 P16 117.9(7) . . ? C189 C188 C187 120.0 . . ? C188 C189 C190 120.0 . . ? C189 C190 C191 120.0 . . ? C190 C191 C192 120.0 . . ? C191 C192 C187 120.0 . . ? _diffrn_measured_fraction_theta_max 0.898 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.898 _refine_diff_density_max 1.766 _refine_diff_density_min -1.704 _refine_diff_density_rms 0.148 #=================================================== data_5 _database_code_depnum_ccdc_archive 'CCDC 261884' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C323 H314 Cu48 O2 P18 S24' _chemical_formula_weight 8604.56 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/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 29.874(5) _cell_length_b 33.135(6) _cell_length_c 37.402(5) _cell_angle_alpha 90.00 _cell_angle_beta 110.237(12) _cell_angle_gamma 90.00 _cell_volume 34738(10) _cell_formula_units_Z 4 _cell_measurement_temperature 200(2) _cell_measurement_reflns_used 3537 _cell_measurement_theta_min 3.62 _cell_measurement_theta_max 29.53 _exptl_crystal_description block _exptl_crystal_colour orange _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.645 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 17256 _exptl_absorpt_coefficient_mu 3.141 _exptl_absorpt_correction_type none _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 200(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Stoe IPDS II' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 114224 _diffrn_reflns_av_R_equivalents 0.0946 _diffrn_reflns_av_sigmaI/netI 0.0870 _diffrn_reflns_limit_h_min -37 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 3.87 _diffrn_reflns_theta_max 31.91 _reflns_number_total 40730 _reflns_number_gt 26658 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'WinXpose 1.05 (Stoe & Cie GmbH, 2000)' _computing_cell_refinement 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_data_reduction 'X-Area 1.09 (Stoe & Cie GmbH, 2000)' _computing_structure_solution 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_structure_refinement 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_molecular_graphics 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _computing_publication_material 'SHELXTL 5.1 (Bruker AXS Inc., 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. All aromatic rings refined as rigid hexagons. Isotropic temperature factors for carbons in toluenes of crystallisation. One such toluene was two-fold disordered, with the methyl carbon common to both components. A further toluene (C191-C197) was refined with half occupancy. ; _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^)+(0.0911P)^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 40730 _refine_ls_number_parameters 1376 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1042 _refine_ls_R_factor_gt 0.0616 _refine_ls_wR_factor_ref 0.1789 _refine_ls_wR_factor_gt 0.1559 _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_restrained_S_all 1.038 _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 Cu1 Cu -0.02850(3) 0.29076(2) 0.20666(2) 0.0559(2) Uani 1 1 d . . . Cu2 Cu 0.05895(3) 0.36214(2) 0.27667(2) 0.0546(2) Uani 1 1 d . . . Cu3 Cu 0.08488(3) 0.26731(2) 0.232102(19) 0.04021(17) Uani 1 1 d . . . Cu4 Cu 0.02795(3) 0.38178(2) 0.187712(19) 0.03981(17) Uani 1 1 d . . . Cu5 Cu 0.08750(3) 0.325289(19) 0.188543(19) 0.03556(16) Uani 1 1 d . . . Cu6 Cu 0.10061(3) 0.20868(2) 0.277783(18) 0.03778(16) Uani 1 1 d . . . Cu7 Cu 0.11345(3) 0.40451(2) 0.235255(18) 0.03495(15) Uani 1 1 d . . . Cu8 Cu 0.14961(3) 0.27990(2) 0.308498(19) 0.03926(17) Uani 1 1 d . . . Cu9 Cu 0.15401(3) 0.36876(2) 0.304909(18) 0.03643(16) Uani 1 1 d . . . Cu10 Cu 0.0000 0.43563(3) 0.2500 0.0324(2) Uani 1 2 d S . . Cu11 Cu -0.03087(3) 0.441005(19) 0.173969(18) 0.03522(16) Uani 1 1 d . . . Cu12 Cu -0.09332(3) 0.45347(2) 0.216234(17) 0.03483(15) Uani 1 1 d . . . Cu13 Cu -0.06886(3) 0.36987(2) 0.13474(2) 0.03895(16) Uani 1 1 d . . . Cu14 Cu -0.06334(3) 0.28149(2) 0.132227(18) 0.03623(16) Uani 1 1 d . . . Cu15 Cu 0.02598(3) 0.24526(2) 0.165299(18) 0.03556(16) Uani 1 1 d . . . Cu16 Cu -0.03925(3) 0.19799(2) 0.177745(17) 0.03498(15) Uani 1 1 d . . . Cu17 Cu 0.0000 0.21493(3) 0.2500 0.0340(2) Uani 1 2 d S . . Cu18 Cu 0.17169(3) 0.317271(19) 0.255353(18) 0.03579(16) Uani 1 1 d . . . Cu19 Cu 0.00199(3) 0.332217(19) 0.121109(19) 0.03526(15) Uani 1 1 d . . . Cu20 Cu 0.15359(3) 0.270187(19) 0.195470(17) 0.03360(15) Uani 1 1 d . . . Cu21 Cu 0.07831(2) 0.27502(2) 0.125495(18) 0.03391(15) Uani 1 1 d . . . Cu22 Cu 0.07896(2) 0.378123(19) 0.135667(18) 0.03286(15) Uani 1 1 d . . . Cu23 Cu 0.16780(3) 0.375264(19) 0.196025(17) 0.03370(15) Uani 1 1 d . . . Cu24 Cu 0.19885(3) 0.27820(2) 0.10599(2) 0.04592(19) Uani 1 1 d . . . Cu25 Cu 0.19422(3) 0.36991(2) 0.10156(2) 0.04257(18) Uani 1 1 d . . . S1 S 0.03947(6) 0.32548(4) 0.22472(4) 0.0412(3) Uani 1 1 d . . . S2 S 0.16654(5) 0.25208(4) 0.25803(4) 0.0342(3) Uani 1 1 d . . . S3 S 0.04364(5) 0.20276(4) 0.21353(3) 0.0293(3) Uani 1 1 d . . . S4 S 0.08952(6) 0.25220(4) 0.32486(5) 0.0454(4) Uani 1 1 d . . . S6 S 0.18796(5) 0.38116(4) 0.25989(3) 0.0309(3) Uani 1 1 d . . . S7 S 0.05092(5) 0.44736(4) 0.21955(3) 0.0292(3) Uani 1 1 d . . . S8 S -0.09862(6) 0.40028(4) 0.17545(4) 0.0436(4) Uani 1 1 d . . . S10 S -0.00159(5) 0.39739(4) 0.12490(4) 0.0338(3) Uani 1 1 d . . . S11 S -0.00381(5) 0.26871(4) 0.10746(3) 0.0311(3) Uani 1 1 d . . . S12 S 0.13407(5) 0.32449(4) 0.15322(3) 0.0296(3) Uani 1 1 d . . . S5 S 0.19979(5) 0.32424(4) 0.35057(4) 0.0352(3) Uani 1 1 d . . . S9 S 0.12090(5) 0.32530(4) 0.40605(4) 0.0361(3) Uani 1 1 d . . . P1 P 0.18811(5) 0.32504(4) 0.40097(4) 0.0311(3) Uani 1 1 d . . . C1 C 0.21771(15) 0.36947(9) 0.42716(9) 0.0344(12) Uani 1 1 d G . . C2 C 0.22749(17) 0.40300(12) 0.40875(8) 0.0524(17) Uani 1 1 d G . . H2A H 0.2219 0.4020 0.3822 0.063 Uiso 1 1 calc R . . C3 C 0.24544(19) 0.43795(10) 0.42924(12) 0.0610(19) Uani 1 1 d G . . H3A H 0.2521 0.4609 0.4167 0.073 Uiso 1 1 calc R . . C4 C 0.25363(18) 0.43938(11) 0.46813(12) 0.065(2) Uani 1 1 d G . . H4A H 0.2659 0.4633 0.4821 0.078 Uiso 1 1 calc R . . C5 C 0.24385(19) 0.40586(14) 0.48654(8) 0.063(2) Uani 1 1 d G . . H5A H 0.2494 0.4068 0.5131 0.076 Uiso 1 1 calc R . . C6 C 0.22590(18) 0.37091(11) 0.46605(9) 0.0552(18) Uani 1 1 d G . . H6A H 0.2192 0.3480 0.4786 0.066 Uiso 1 1 calc R . . C7 C 0.22185(13) 0.28201(9) 0.42683(11) 0.0376(13) Uani 1 1 d G . . C8 C 0.27089(13) 0.28070(11) 0.43497(13) 0.0516(16) Uani 1 1 d G . . H8A H 0.2868 0.3032 0.4291 0.062 Uiso 1 1 calc R . . C9 C 0.29659(11) 0.24652(13) 0.45171(13) 0.0631(19) Uani 1 1 d G . . H9A H 0.3301 0.2456 0.4573 0.076 Uiso 1 1 calc R . . C10 C 0.27325(16) 0.21363(11) 0.46031(13) 0.0577(18) Uani 1 1 d G . . H10A H 0.2908 0.1903 0.4717 0.069 Uiso 1 1 calc R . . C11 C 0.22421(16) 0.21493(11) 0.45216(14) 0.068(2) Uani 1 1 d G . . H11A H 0.2083 0.1925 0.4580 0.082 Uiso 1 1 calc R . . C12 C 0.19851(11) 0.24912(12) 0.43542(13) 0.0539(17) Uani 1 1 d G . . H12A H 0.1650 0.2500 0.4299 0.065 Uiso 1 1 calc R . . P2 P 0.14414(5) 0.15588(4) 0.30786(4) 0.0322(3) Uani 1 1 d . . . C13 C 0.21049(12) 0.16162(14) 0.31700(11) 0.0411(13) Uani 1 1 d G . . C14 C 0.24092(17) 0.17754(19) 0.35114(11) 0.087(3) Uani 1 1 d G . . H14A H 0.2292 0.1834 0.3712 0.105 Uiso 1 1 calc R . . C15 C 0.28849(16) 0.1848(2) 0.35601(12) 0.124(5) Uani 1 1 d G . . H15A H 0.3093 0.1957 0.3793 0.149 Uiso 1 1 calc R . . C16 C 0.30564(13) 0.1761(2) 0.32673(15) 0.087(3) Uani 1 1 d G . . H16A H 0.3382 0.1811 0.3301 0.104 Uiso 1 1 calc R . . C17 C 0.27522(16) 0.16023(16) 0.29259(13) 0.0611(18) Uani 1 1 d G . . H17A H 0.2869 0.1543 0.2726 0.073 Uiso 1 1 calc R . . C18 C 0.22764(14) 0.15297(13) 0.28772(10) 0.0439(14) Uani 1 1 d G . . H18A H 0.2069 0.1421 0.2644 0.053 Uiso 1 1 calc R . . C19 C 0.12796(13) 0.10674(8) 0.28636(10) 0.0357(12) Uani 1 1 d G . . C20 C 0.08065(13) 0.10082(11) 0.26347(11) 0.0483(15) Uani 1 1 d G . . H20A H 0.0589 0.1228 0.2579 0.058 Uiso 1 1 calc R . . C21 C 0.06516(13) 0.06275(13) 0.24877(12) 0.0619(19) Uani 1 1 d G . . H21A H 0.0328 0.0587 0.2331 0.074 Uiso 1 1 calc R . . C22 C 0.09699(18) 0.03059(10) 0.25696(14) 0.072(2) Uani 1 1 d G . . H22A H 0.0864 0.0046 0.2469 0.087 Uiso 1 1 calc R . . C23 C 0.14431(17) 0.03650(9) 0.27985(14) 0.066(2) Uani 1 1 d G . . H23A H 0.1661 0.0145 0.2854 0.079 Uiso 1 1 calc R . . C24 C 0.15979(12) 0.07458(11) 0.29455(12) 0.0490(16) Uani 1 1 d G . . H24A H 0.1921 0.0786 0.3102 0.059 Uiso 1 1 calc R . . C25 C 0.1421(2) 0.14752(18) 0.35566(15) 0.0419(14) Uani 1 1 d . . . H25A H 0.1618 0.1685 0.3729 0.050 Uiso 1 1 calc R . . H25B H 0.1570 0.1211 0.3650 0.050 Uiso 1 1 calc R . . P3 P 0.08101(6) 0.14832(4) 0.35925(4) 0.0359(3) Uani 1 1 d . . . C26 C 0.09808(15) 0.15350(11) 0.41062(7) 0.0375(12) Uani 1 1 d G . . C27 C 0.08981(15) 0.19047(10) 0.42477(9) 0.0448(14) Uani 1 1 d G . . H27A H 0.0747 0.2116 0.4077 0.054 Uiso 1 1 calc R . . C28 C 0.10367(17) 0.19650(11) 0.46388(10) 0.0544(17) Uani 1 1 d G . . H28A H 0.0980 0.2218 0.4736 0.065 Uiso 1 1 calc R . . C29 C 0.12581(18) 0.16557(14) 0.48884(7) 0.062(2) Uani 1 1 d G . . H29A H 0.1353 0.1697 0.5156 0.075 Uiso 1 1 calc R . . C30 C 0.13408(18) 0.12860(12) 0.47469(9) 0.064(2) Uani 1 1 d G . . H30A H 0.1492 0.1075 0.4917 0.077 Uiso 1 1 calc R . . C31 C 0.12021(17) 0.12257(10) 0.43558(10) 0.0538(18) Uani 1 1 d G . . H31A H 0.1259 0.0973 0.4259 0.065 Uiso 1 1 calc R . . C32 C 0.05493(15) 0.09751(9) 0.35181(12) 0.0435(14) Uani 1 1 d G . . C33 C 0.00916(15) 0.09444(11) 0.35320(14) 0.0565(17) Uani 1 1 d G . . H33A H -0.0072 0.1180 0.3564 0.068 Uiso 1 1 calc R . . C34 C -0.01272(14) 0.05692(14) 0.34985(15) 0.072(2) Uani 1 1 d G . . H34A H -0.0440 0.0548 0.3508 0.086 Uiso 1 1 calc R . . C35 C 0.01117(19) 0.02246(10) 0.34511(15) 0.070(2) Uani 1 1 d G . . H35A H -0.0038 -0.0032 0.3428 0.084 Uiso 1 1 calc R . . C36 C 0.05694(19) 0.02553(10) 0.34372(14) 0.067(2) Uani 1 1 d G . . H36A H 0.0733 0.0020 0.3405 0.081 Uiso 1 1 calc R . . C37 C 0.07882(14) 0.06305(12) 0.34707(13) 0.0559(17) Uani 1 1 d G . . H37A H 0.1101 0.0651 0.3461 0.067 Uiso 1 1 calc R . . P4 P -0.06647(5) 0.49403(4) 0.13865(4) 0.0318(3) Uani 1 1 d . . . C38 C -0.03999(16) 0.54356(10) 0.15078(12) 0.0422(14) Uani 1 1 d G . . C39 C -0.05004(18) 0.57508(13) 0.12467(12) 0.065(2) Uani 1 1 d G . . H39A H -0.0695 0.5705 0.0989 0.078 Uiso 1 1 calc R . . C40 C -0.0316(2) 0.61333(11) 0.13625(18) 0.089(3) Uani 1 1 d G . . H40A H -0.0385 0.6349 0.1184 0.107 Uiso 1 1 calc R . . C41 C -0.0031(2) 0.62005(11) 0.1739(2) 0.105(4) Uani 1 1 d G . . H41A H 0.0095 0.6462 0.1819 0.126 Uiso 1 1 calc R . . C42 C 0.00697(19) 0.58853(16) 0.20006(14) 0.088(3) Uani 1 1 d G . . H42A H 0.0265 0.5931 0.2258 0.106 Uiso 1 1 calc R . . C43 C -0.01148(17) 0.55029(13) 0.18848(11) 0.0592(18) Uani 1 1 d G . . H43A H -0.0046 0.5287 0.2063 0.071 Uiso 1 1 calc R . . C44 C -0.07346(15) 0.48493(12) 0.08951(8) 0.0389(13) Uani 1 1 d G . . C45 C -0.03876(13) 0.49700(12) 0.07480(10) 0.0466(15) Uani 1 1 d G . . H45A H -0.0134 0.5140 0.0893 0.056 Uiso 1 1 calc R . . C46 C -0.04117(15) 0.48420(14) 0.03879(11) 0.0598(19) Uani 1 1 d G . . H46A H -0.0175 0.4925 0.0287 0.072 Uiso 1 1 calc R . . C47 C -0.07827(18) 0.45931(16) 0.01750(9) 0.064(2) Uani 1 1 d G . . H47A H -0.0799 0.4506 -0.0071 0.077 Uiso 1 1 calc R . . C48 C -0.11296(16) 0.44723(15) 0.03221(11) 0.071(2) Uani 1 1 d G . . H48A H -0.1383 0.4302 0.0177 0.086 Uiso 1 1 calc R . . C49 C -0.11056(14) 0.46004(14) 0.06822(11) 0.0572(18) Uani 1 1 d G . . H49A H -0.1343 0.4518 0.0783 0.069 Uiso 1 1 calc R . . C50 C -0.1302(2) 0.50281(18) 0.13553(15) 0.0382(13) Uani 1 1 d . . . H50A H -0.1410 0.5290 0.1227 0.046 Uiso 1 1 calc R . . H50B H -0.1505 0.4814 0.1194 0.046 Uiso 1 1 calc R . . P5 P -0.13897(5) 0.50321(4) 0.18187(4) 0.0342(3) Uani 1 1 d . . . C51 C -0.20614(11) 0.49792(11) 0.16440(11) 0.0361(12) Uani 1 1 d G . . C52 C -0.23587(15) 0.52762(10) 0.14231(12) 0.0514(16) Uani 1 1 d G . . H52A H -0.2226 0.5516 0.1362 0.062 Uiso 1 1 calc R . . C53 C -0.28505(14) 0.52225(14) 0.12910(13) 0.070(2) Uani 1 1 d G . . H53A H -0.3054 0.5425 0.1140 0.085 Uiso 1 1 calc R . . C54 C -0.30450(11) 0.48717(16) 0.13798(15) 0.076(2) Uani 1 1 d G . . H54A H -0.3381 0.4835 0.1290 0.091 Uiso 1 1 calc R . . C55 C -0.27477(16) 0.45747(13) 0.16007(14) 0.065(2) Uani 1 1 d G . . H55A H -0.2881 0.4335 0.1661 0.078 Uiso 1 1 calc R . . C56 C -0.22559(15) 0.46285(10) 0.17329(11) 0.0482(15) Uani 1 1 d G . . H56A H -0.2053 0.4426 0.1884 0.058 Uiso 1 1 calc R . . C57 C -0.13172(17) 0.55458(9) 0.20025(11) 0.0399(13) Uani 1 1 d G . . C58 C -0.13301(18) 0.55805(10) 0.23692(11) 0.0554(17) Uani 1 1 d G . . H58A H -0.1339 0.5345 0.2511 0.066 Uiso 1 1 calc R . . C59 C -0.1330(2) 0.59599(13) 0.25279(11) 0.066(2) Uani 1 1 d G . . H59A H -0.1338 0.5984 0.2779 0.079 Uiso 1 1 calc R . . C60 C -0.1316(2) 0.63045(10) 0.23200(15) 0.066(2) Uani 1 1 d G . . H60A H -0.1316 0.6564 0.2429 0.080 Uiso 1 1 calc R . . C61 C -0.1303(2) 0.62698(9) 0.19533(15) 0.078(3) Uani 1 1 d G . . H61A H -0.1294 0.6505 0.1811 0.093 Uiso 1 1 calc R . . C62 C -0.1304(2) 0.58904(12) 0.17946(11) 0.066(2) Uani 1 1 d G . . H62A H -0.1295 0.5867 0.1544 0.079 Uiso 1 1 calc R . . P6 P 0.19422(6) 0.22586(4) 0.17090(4) 0.0349(3) Uani 1 1 d . . . C63 C 0.26130(12) 0.23326(13) 0.19145(12) 0.0439(14) Uani 1 1 d G . . C64 C 0.29001(17) 0.23328(16) 0.16908(11) 0.0614(19) Uani 1 1 d G . . H64A H 0.2762 0.2292 0.1424 0.074 Uiso 1 1 calc R . . C65 C 0.33889(17) 0.23931(17) 0.18581(17) 0.084(3) Uani 1 1 d G . . H65A H 0.3585 0.2393 0.1705 0.101 Uiso 1 1 calc R . . C66 C 0.35907(12) 0.24533(17) 0.22491(18) 0.087(3) Uani 1 1 d G . . H66A H 0.3925 0.2495 0.2363 0.104 Uiso 1 1 calc R . . C67 C 0.33037(17) 0.24531(16) 0.24728(12) 0.079(2) Uani 1 1 d G . . H67A H 0.3442 0.2494 0.2740 0.094 Uiso 1 1 calc R . . C68 C 0.28148(16) 0.23927(15) 0.23055(11) 0.0560(17) Uani 1 1 d G . . H68A H 0.2619 0.2393 0.2458 0.067 Uiso 1 1 calc R . . C69 C 0.18892(13) 0.17308(8) 0.18384(11) 0.0354(12) Uani 1 1 d G . . C70 C 0.22358(12) 0.14439(11) 0.18567(12) 0.0451(14) Uani 1 1 d G . . H70A H 0.2528 0.1524 0.1829 0.054 Uiso 1 1 calc R . . C71 C 0.21556(15) 0.10401(10) 0.19153(13) 0.0564(18) Uani 1 1 d G . . H71A H 0.2393 0.0844 0.1928 0.068 Uiso 1 1 calc R . . C72 C 0.17288(17) 0.09232(8) 0.19556(13) 0.0595(19) Uani 1 1 d G . . H72A H 0.1674 0.0647 0.1996 0.071 Uiso 1 1 calc R . . C73 C 0.13821(13) 0.12101(12) 0.19374(12) 0.0557(18) Uani 1 1 d G . . H73A H 0.1090 0.1130 0.1965 0.067 Uiso 1 1 calc R . . C74 C 0.14623(12) 0.16139(11) 0.18788(12) 0.0436(14) Uani 1 1 d G . . H74A H 0.1225 0.1810 0.1866 0.052 Uiso 1 1 calc R . . C75 C 0.1789(2) 0.22759(17) 0.12061(16) 0.0393(13) Uani 1 1 d . . . H75A H 0.1928 0.2042 0.1111 0.047 Uiso 1 1 calc R . . P7 P 0.11344(6) 0.23040(4) 0.09656(4) 0.0379(3) Uani 1 1 d . . . C76 C 0.08665(15) 0.17950(9) 0.08759(12) 0.0458(15) Uani 1 1 d G . . C77 C 0.03733(15) 0.17608(11) 0.07163(13) 0.0569(18) Uani 1 1 d G . . H77A H 0.0180 0.1996 0.0663 0.068 Uiso 1 1 calc R . . C78 C 0.01627(13) 0.13819(13) 0.06353(15) 0.069(2) Uani 1 1 d G . . H78A H -0.0174 0.1358 0.0526 0.083 Uiso 1 1 calc R . . C79 C 0.04454(18) 0.10372(10) 0.07139(15) 0.074(2) Uani 1 1 d G . . H79A H 0.0301 0.0778 0.0659 0.089 Uiso 1 1 calc R . . C80 C 0.09386(18) 0.10715(10) 0.08735(14) 0.073(2) Uani 1 1 d G . . H80A H 0.1132 0.0836 0.0927 0.087 Uiso 1 1 calc R . . C81 C 0.11492(13) 0.14504(13) 0.09545(13) 0.0575(18) Uani 1 1 d G . . H81A H 0.1486 0.1474 0.1064 0.069 Uiso 1 1 calc R . . C82 C 0.1057(2) 0.24559(14) 0.04793(10) 0.0539(17) Uani 1 1 d G . . C83 C 0.1124(3) 0.21862(14) 0.02175(15) 0.084(3) Uani 1 1 d G . . H83A H 0.1202 0.1913 0.0288 0.101 Uiso 1 1 calc R . . C84 C 0.1075(3) 0.2317(2) -0.01473(14) 0.115(4) Uani 1 1 d G . . H84A H 0.1121 0.2132 -0.0326 0.138 Uiso 1 1 calc R . . C85 C 0.0960(3) 0.2717(2) -0.02502(12) 0.125(5) Uani 1 1 d G . . H85A H 0.0927 0.2806 -0.0500 0.150 Uiso 1 1 calc R . . C86 C 0.0894(3) 0.29864(17) 0.00116(17) 0.111(4) Uani 1 1 d G . . H86A H 0.0815 0.3260 -0.0059 0.133 Uiso 1 1 calc R . . C87 C 0.0942(2) 0.28560(13) 0.03764(15) 0.074(2) Uani 1 1 d G . . H87A H 0.0897 0.3040 0.0555 0.089 Uiso 1 1 calc R . . P8 P 0.11055(5) 0.42236(4) 0.10407(4) 0.0322(3) Uani 1 1 d . . . C88 C 0.09437(15) 0.47488(8) 0.10958(10) 0.0350(12) Uani 1 1 d G . . C89 C 0.09191(16) 0.50480(10) 0.08292(8) 0.0441(14) Uani 1 1 d G . . H89A H 0.0955 0.4980 0.0594 0.053 Uiso 1 1 calc R . . C90 C 0.08418(17) 0.54470(9) 0.09068(10) 0.0540(17) Uani 1 1 d G . . H90A H 0.0825 0.5652 0.0725 0.065 Uiso 1 1 calc R . . C91 C 0.07891(18) 0.55468(8) 0.12511(12) 0.0533(17) Uani 1 1 d G . . H91A H 0.0736 0.5819 0.1304 0.064 Uiso 1 1 calc R . . C92 C 0.08136(17) 0.52475(11) 0.15177(9) 0.0494(15) Uani 1 1 d G . . H92A H 0.0778 0.5316 0.1753 0.059 Uiso 1 1 calc R . . C93 C 0.08910(15) 0.48485(10) 0.14400(9) 0.0440(14) Uani 1 1 d G . . H93A H 0.0908 0.4644 0.1622 0.053 Uiso 1 1 calc R . . C94 C 0.08529(14) 0.41553(12) 0.05265(7) 0.0386(13) Uani 1 1 d G . . C95 C 0.11229(12) 0.42143(14) 0.02938(10) 0.0528(17) Uani 1 1 d G . . H95A H 0.1449 0.4288 0.0403 0.063 Uiso 1 1 calc R . . C96 C 0.09152(16) 0.41649(16) -0.00982(10) 0.069(2) Uani 1 1 d G . . H96A H 0.1100 0.4205 -0.0257 0.083 Uiso 1 1 calc R . . C97 C 0.04375(17) 0.40566(15) -0.02575(7) 0.0603(19) Uani 1 1 d G . . H97A H 0.0296 0.4023 -0.0525 0.072 Uiso 1 1 calc R . . C98 C 0.01675(13) 0.39977(14) -0.00248(10) 0.0578(18) Uani 1 1 d G . . H98A H -0.0159 0.3924 -0.0134 0.069 Uiso 1 1 calc R . . C99 C 0.03752(13) 0.40470(13) 0.03672(10) 0.0472(15) Uani 1 1 d G . . H99A H 0.0191 0.4007 0.0526 0.057 Uiso 1 1 calc R . . C100 C 0.1760(2) 0.42097(16) 0.11733(14) 0.0358(12) Uani 1 1 d . . . H10B H 0.1879 0.4441 0.1060 0.043 Uiso 1 1 calc R . . P9 P 0.20490(5) 0.41902(4) 0.16787(4) 0.0336(3) Uani 1 1 d . . . C101 C 0.26944(13) 0.40533(12) 0.17525(13) 0.0432(14) Uani 1 1 d G . . C102 C 0.28374(17) 0.36588(12) 0.18592(15) 0.0635(19) Uani 1 1 d G . . H10C H 0.2617 0.3470 0.1893 0.076 Uiso 1 1 calc R . . C103 C 0.3304(2) 0.35411(14) 0.19161(18) 0.084(3) Uani 1 1 d G . . H10D H 0.3401 0.3272 0.1989 0.100 Uiso 1 1 calc R . . C104 C 0.36268(14) 0.38179(19) 0.18664(18) 0.088(3) Uani 1 1 d G . . H10E H 0.3945 0.3737 0.1905 0.106 Uiso 1 1 calc R . . C105 C 0.34838(16) 0.42123(17) 0.17597(19) 0.092(3) Uani 1 1 d G . . H10F H 0.3705 0.4401 0.1726 0.110 Uiso 1 1 calc R . . C106 C 0.30176(17) 0.43300(11) 0.17028(17) 0.072(2) Uani 1 1 d G . . H10G H 0.2920 0.4600 0.1630 0.086 Uiso 1 1 calc R . . C107 C 0.21332(15) 0.47059(8) 0.18709(9) 0.0366(12) Uani 1 1 d G . . C108 C 0.20640(16) 0.50465(10) 0.16411(8) 0.0461(15) Uani 1 1 d G . . H10H H 0.1968 0.5018 0.1372 0.055 Uiso 1 1 calc R . . C109 C 0.21353(17) 0.54286(9) 0.18047(11) 0.0520(16) Uani 1 1 d G . . H10I H 0.2088 0.5661 0.1648 0.062 Uiso 1 1 calc R . . C110 C 0.22757(18) 0.54700(8) 0.21980(11) 0.0572(18) Uani 1 1 d G . . H11B H 0.2324 0.5731 0.2310 0.069 Uiso 1 1 calc R . . C111 C 0.23449(18) 0.51294(11) 0.24278(8) 0.062(2) Uani 1 1 d G . . H11C H 0.2441 0.5158 0.2697 0.074 Uiso 1 1 calc R . . C112 C 0.22737(17) 0.47474(9) 0.22642(9) 0.0473(15) Uani 1 1 d G . . H11D H 0.2321 0.4515 0.2421 0.057 Uiso 1 1 calc R . . O1 O 0.2185(2) 0.32333(13) 0.08651(15) 0.0647(15) Uani 1 1 d . A . C113 C 0.2479(4) 0.3228(2) 0.0639(3) 0.076(2) Uani 1 1 d . . . C114 C 0.2634(13) 0.2805(9) 0.0561(10) 0.162(11) Uiso 0.54 1 d P A 1 H11E H 0.2360 0.2662 0.0383 0.243 Uiso 0.54 1 calc PR A 1 H11F H 0.2755 0.2653 0.0801 0.243 Uiso 0.54 1 calc PR A 1 H11G H 0.2886 0.2828 0.0450 0.243 Uiso 0.54 1 calc PR A 1 C115 C 0.2964(11) 0.3391(10) 0.0868(9) 0.163(11) Uiso 0.54 1 d P A 1 H11H H 0.3115 0.3215 0.1086 0.245 Uiso 0.54 1 calc PR A 1 H11I H 0.2931 0.3663 0.0958 0.245 Uiso 0.54 1 calc PR A 1 H11J H 0.3162 0.3403 0.0707 0.245 Uiso 0.54 1 calc PR A 1 C116 C 0.2239(9) 0.3535(7) 0.0283(7) 0.119(7) Uiso 0.54 1 d P A 1 H11K H 0.1924 0.3434 0.0127 0.178 Uiso 0.54 1 calc PR A 1 H11L H 0.2444 0.3551 0.0127 0.178 Uiso 0.54 1 calc PR A 1 H11M H 0.2207 0.3804 0.0380 0.178 Uiso 0.54 1 calc PR A 1 C117 C 0.2315(8) 0.2871(6) 0.0347(6) 0.083(6) Uiso 0.46 1 d P A 2 H11N H 0.2314 0.2619 0.0484 0.125 Uiso 0.46 1 calc PR A 2 H11O H 0.2537 0.2846 0.0207 0.125 Uiso 0.46 1 calc PR A 2 H11P H 0.1993 0.2926 0.0168 0.125 Uiso 0.46 1 calc PR A 2 C118 C 0.2990(11) 0.3082(10) 0.0894(8) 0.122(9) Uiso 0.46 1 d P A 2 H11Q H 0.2970 0.2810 0.0990 0.183 Uiso 0.46 1 calc PR A 2 H11R H 0.3121 0.3268 0.1109 0.183 Uiso 0.46 1 calc PR A 2 H11S H 0.3199 0.3078 0.0742 0.183 Uiso 0.46 1 calc PR A 2 C119 C 0.2516(7) 0.3656(5) 0.0512(5) 0.114(8) Uiso 0.46 1 d P A 2 H11T H 0.2201 0.3749 0.0345 0.171 Uiso 0.46 1 calc PR A 2 H11U H 0.2739 0.3665 0.0372 0.171 Uiso 0.46 1 calc PR A 2 H11V H 0.2632 0.3833 0.0735 0.171 Uiso 0.46 1 calc PR A 2 C127 C -0.1696(7) 0.6735(5) 0.0863(5) 0.238(10) Uiso 1 1 d R . . H12B H -0.1884 0.6966 0.0898 0.357 Uiso 1 1 d R . . H12C H -0.1548 0.6801 0.0673 0.357 Uiso 1 1 d R . . H12D H -0.1440 0.6669 0.1104 0.357 Uiso 1 1 d R . . C121 C -0.2032(4) 0.6398(3) 0.0725(3) 0.153(5) Uiso 1 1 d G . . C122 C -0.1855(3) 0.6033(4) 0.0648(3) 0.140(5) Uiso 1 1 d G . . H122 H -0.1525 0.6006 0.0684 0.168 Uiso 1 1 calc R . . C123 C -0.2160(5) 0.5706(3) 0.0518(3) 0.183(7) Uiso 1 1 d G . . H123 H -0.2040 0.5457 0.0465 0.220 Uiso 1 1 calc R . . C124 C -0.2642(4) 0.5745(4) 0.0465(3) 0.173(6) Uiso 1 1 d G . . H124 H -0.2851 0.5522 0.0376 0.208 Uiso 1 1 calc R . . C125 C -0.2819(3) 0.6110(4) 0.0542(3) 0.187(7) Uiso 1 1 d G . . H125 H -0.3148 0.6137 0.0506 0.224 Uiso 1 1 calc R . . C126 C -0.2514(5) 0.6437(3) 0.0672(3) 0.186(7) Uiso 1 1 d G . . H126 H -0.2634 0.6686 0.0725 0.224 Uiso 1 1 calc R . . C137 C 0.2178(10) 0.4249(9) 0.5868(8) 0.303(14) Uiso 1 1 d . . . H13A H 0.1832 0.4240 0.5737 0.454 Uiso 1 1 calc R . . H13B H 0.2250 0.4246 0.6144 0.454 Uiso 1 1 calc R . . H13C H 0.2325 0.4014 0.5794 0.454 Uiso 1 1 calc R . . C131 C 0.2359(4) 0.4599(2) 0.5766(3) 0.122(4) Uiso 1 1 d G . . C132 C 0.2851(4) 0.4623(3) 0.5946(3) 0.168(6) Uiso 1 1 d G . . H132 H 0.3016 0.4421 0.6122 0.201 Uiso 1 1 calc R . . C133 C 0.3102(3) 0.4945(4) 0.5867(3) 0.194(7) Uiso 1 1 d G . . H133 H 0.3438 0.4961 0.5989 0.233 Uiso 1 1 calc R . . C134 C 0.2861(4) 0.5241(3) 0.5609(3) 0.184(7) Uiso 1 1 d G . . H134 H 0.3032 0.5460 0.5555 0.220 Uiso 1 1 calc R . . C135 C 0.2369(4) 0.5216(2) 0.5430(2) 0.136(5) Uiso 1 1 d G . . H135 H 0.2204 0.5419 0.5254 0.163 Uiso 1 1 calc R . . C136 C 0.2118(3) 0.4895(3) 0.5509(2) 0.108(3) Uiso 1 1 d G . . H136 H 0.1782 0.4878 0.5386 0.130 Uiso 1 1 calc R . . C147 C -0.0584(8) 0.3194(6) -0.0947(5) 0.199(8) Uiso 1 1 d U . . H14B H -0.0260 0.3289 -0.0906 0.299 Uiso 0.39 1 calc PR B 1 H14C H -0.0814 0.3397 -0.1092 0.299 Uiso 0.39 1 calc PR B 1 H14D H -0.0639 0.2940 -0.1090 0.299 Uiso 0.39 1 calc PR B 1 H14E H -0.0236 0.3207 -0.0869 0.299 Uiso 0.61 1 calc PR B 2 H14F H -0.0725 0.3417 -0.1123 0.299 Uiso 0.61 1 calc PR B 2 H14G H -0.0697 0.2937 -0.1076 0.299 Uiso 0.61 1 calc PR B 2 C141 C -0.0648(11) 0.3123(9) -0.0548(7) 0.154(13) Uiso 0.39 1 d PGU C 1 C142 C -0.0492(8) 0.2973(7) -0.0179(8) 0.143(12) Uiso 0.39 1 d PGU C 1 H142 H -0.0251 0.2771 -0.0105 0.172 Uiso 0.39 1 calc PR C 1 C143 C -0.0689(7) 0.3117(6) 0.0083(5) 0.059(5) Uiso 0.39 1 d PG C 1 H143 H -0.0583 0.3014 0.0336 0.071 Uiso 0.39 1 calc PR C 1 C144 C -0.1041(7) 0.3412(5) -0.0025(5) 0.069(5) Uiso 0.39 1 d PG C 1 H144 H -0.1176 0.3511 0.0154 0.083 Uiso 0.39 1 calc PR C 1 C145 C -0.1197(6) 0.3563(5) -0.0395(6) 0.079(6) Uiso 0.39 1 d PG C 1 H145 H -0.1437 0.3764 -0.0468 0.094 Uiso 0.39 1 calc PR C 1 C146 C -0.1000(10) 0.3418(8) -0.0656(4) 0.096(9) Uiso 0.39 1 d PGU C 1 H146 H -0.1106 0.3521 -0.0909 0.115 Uiso 0.39 1 calc PR C 1 C241 C -0.0723(6) 0.3227(5) -0.0619(3) 0.086(5) Uiso 0.61 1 d PGU C 2 C242 C -0.0421(5) 0.2997(5) -0.0322(5) 0.119(6) Uiso 0.61 1 d PGU C 2 H242 H -0.0184 0.2831 -0.0364 0.143 Uiso 0.61 1 calc PR C 2 C243 C -0.0466(7) 0.3008(6) 0.0035(4) 0.179(11) Uiso 0.61 1 d PG C 2 H243 H -0.0260 0.2851 0.0238 0.214 Uiso 0.61 1 calc PR C 2 C244 C -0.0813(8) 0.3250(7) 0.0096(4) 0.107(6) Uiso 0.61 1 d PG C 2 H244 H -0.0844 0.3258 0.0341 0.129 Uiso 0.61 1 calc PR C 2 C245 C -0.1115(6) 0.3480(6) -0.0200(7) 0.167(10) Uiso 0.61 1 d PG C 2 H245 H -0.1352 0.3646 -0.0158 0.200 Uiso 0.61 1 calc PR C 2 C246 C -0.1070(5) 0.3469(4) -0.0558(5) 0.091(5) Uiso 0.61 1 d PGU C 2 H246 H -0.1276 0.3626 -0.0760 0.110 Uiso 0.61 1 calc PR C 2 C157 C 0.3468(7) 0.3434(6) 0.2990(6) 0.210(8) Uiso 1 1 d . . . H15B H 0.3665 0.3258 0.3194 0.315 Uiso 1 1 calc R . . H15C H 0.3472 0.3335 0.2744 0.315 Uiso 1 1 calc R . . H15D H 0.3139 0.3433 0.2989 0.315 Uiso 1 1 calc R . . C151 C 0.3663(4) 0.3857(2) 0.3054(3) 0.132(4) Uiso 1 1 d G . . C152 C 0.3426(3) 0.4162(3) 0.2805(2) 0.128(4) Uiso 1 1 d G . . H152 H 0.3175 0.4097 0.2575 0.153 Uiso 1 1 calc R . . C153 C 0.3557(3) 0.4563(3) 0.2893(2) 0.127(4) Uiso 1 1 d G . . H153 H 0.3395 0.4771 0.2723 0.152 Uiso 1 1 calc R . . C154 C 0.3923(3) 0.4658(2) 0.3230(3) 0.135(4) Uiso 1 1 d G . . H154 H 0.4013 0.4932 0.3290 0.161 Uiso 1 1 calc R . . C155 C 0.4160(3) 0.4353(3) 0.3479(2) 0.154(5) Uiso 1 1 d G . . H155 H 0.4411 0.4418 0.3709 0.185 Uiso 1 1 calc R . . C156 C 0.4029(3) 0.3953(3) 0.3391(3) 0.157(6) Uiso 1 1 d G . . H156 H 0.4191 0.3744 0.3561 0.189 Uiso 1 1 calc R . . C167 C -0.011(2) 0.1776(15) -0.0348(16) 0.53(3) Uiso 1 1 d . . . H16B H -0.0073 0.2062 -0.0397 0.802 Uiso 1 1 calc R . . H16C H 0.0099 0.1612 -0.0439 0.802 Uiso 1 1 calc R . . H16D H -0.0036 0.1734 -0.0074 0.802 Uiso 1 1 calc R . . C161 C -0.0645(4) 0.1648(4) -0.0564(3) 0.175(6) Uiso 1 1 d G . . C162 C -0.0827(4) 0.1265(4) -0.0549(3) 0.172(6) Uiso 1 1 d G . . H162 H -0.0635 0.1068 -0.0381 0.207 Uiso 1 1 calc R . . C163 C -0.1290(4) 0.1171(3) -0.0780(3) 0.134(4) Uiso 1 1 d G . . H163 H -0.1415 0.0909 -0.0770 0.161 Uiso 1 1 calc R . . C164 C -0.1571(3) 0.1460(4) -0.1026(3) 0.152(5) Uiso 1 1 d G . . H164 H -0.1888 0.1395 -0.1183 0.182 Uiso 1 1 calc R . . C165 C -0.1389(5) 0.1843(3) -0.1041(3) 0.278(13) Uiso 1 1 d G . . H165 H -0.1582 0.2040 -0.1209 0.334 Uiso 1 1 calc R . . C166 C -0.0926(5) 0.1937(3) -0.0810(4) 0.194(7) Uiso 1 1 d G . . H166 H -0.0802 0.2199 -0.0820 0.232 Uiso 1 1 calc R . . C177 C 0.5208(12) 0.5117(11) 0.5624(10) 0.181(9) Uiso 0.50 1 d PU . . H17B H 0.5431 0.5139 0.5485 0.272 Uiso 0.50 1 calc PR . . H17C H 0.5335 0.4927 0.5836 0.272 Uiso 0.50 1 calc PR . . H17D H 0.5167 0.5382 0.5725 0.272 Uiso 0.50 1 calc PR . . C171 C 0.4707(5) 0.4959(6) 0.5345(6) 0.165(7) Uiso 0.50 1 d PGU . . C172 C 0.4306(7) 0.4883(5) 0.5442(4) 0.111(6) Uiso 0.50 1 d PGU . . H172 H 0.4336 0.4856 0.5703 0.133 Uiso 0.50 1 calc PR . . C173 C 0.3861(6) 0.4846(5) 0.5159(5) 0.150(10) Uiso 0.50 1 d PG . . H173 H 0.3587 0.4794 0.5225 0.180 Uiso 0.50 1 calc PR . . C174 C 0.3817(5) 0.4885(5) 0.4778(4) 0.090(5) Uiso 0.50 1 d PG . . H174 H 0.3513 0.4859 0.4584 0.108 Uiso 0.50 1 calc PR . . C175 C 0.4218(7) 0.4961(6) 0.4681(4) 0.176(13) Uiso 0.50 1 d PG . . H175 H 0.4187 0.4987 0.4421 0.211 Uiso 0.50 1 calc PR . . C176 C 0.4663(6) 0.4998(7) 0.4964(6) 0.174(9) Uiso 0.50 1 d PGU . . H176 H 0.4937 0.5050 0.4898 0.208 Uiso 0.50 1 calc PR . . C181 C 0.5000 0.3606(9) 0.2500 0.171(9) Uiso 1 2 d S . . C182 C 0.4798(6) 0.3803(5) 0.2710(5) 0.155(5) Uiso 1 1 d . . . H182 H 0.4644 0.3646 0.2846 0.186 Uiso 1 1 calc R . . C183 C 0.4790(8) 0.4222(8) 0.2752(6) 0.220(9) Uiso 1 1 d . . . H183 H 0.4665 0.4358 0.2921 0.264 Uiso 1 1 calc R . . C184 C 0.5000 0.4418(8) 0.2500 0.174(9) Uiso 1 2 d S . . H184 H 0.5000 0.4704 0.2500 0.209 Uiso 1 2 calc SR . . C185 C 0.5000 0.3129(13) 0.2500 0.31(2) Uiso 1 2 d S . . H18B H 0.4836 0.3030 0.2669 0.465 Uiso 0.50 1 calc PR . . H18C H 0.5330 0.3030 0.2591 0.465 Uiso 0.50 1 calc PR . . H18D H 0.4835 0.3030 0.2241 0.465 Uiso 0.50 1 calc PR . . C197 C 0.0031(13) 0.7066(11) 0.2262(8) 0.201(11) Uiso 0.50 1 d PDU . . H19A H -0.0271 0.6940 0.2251 0.301 Uiso 0.50 1 calc PR . . H19B H 0.0105 0.7291 0.2443 0.301 Uiso 0.50 1 calc PR . . H19C H 0.0287 0.6865 0.2344 0.301 Uiso 0.50 1 calc PR . . C191 C -0.0014(9) 0.7221(7) 0.1873(7) 0.199(9) Uiso 0.50 1 d PGDU . . C192 C 0.0396(8) 0.7327(7) 0.1800(7) 0.170(10) Uiso 0.50 1 d PGDU . . H192 H 0.0691 0.7199 0.1934 0.204 Uiso 0.50 1 calc PR . . C193 C 0.0375(9) 0.7621(8) 0.1529(7) 0.180(13) Uiso 0.50 1 d PG . . H193 H 0.0655 0.7694 0.1479 0.216 Uiso 0.50 1 calc PR . . C194 C -0.0056(12) 0.7809(7) 0.1332(7) 0.28(3) Uiso 0.50 1 d PG . . H194 H -0.0071 0.8009 0.1147 0.335 Uiso 0.50 1 calc PR . . C195 C -0.0466(9) 0.7702(8) 0.1405(7) 0.205(16) Uiso 0.50 1 d PG . . H195 H -0.0761 0.7831 0.1271 0.247 Uiso 0.50 1 calc PR . . C196 C -0.0445(8) 0.7408(9) 0.1676(7) 0.210(11) Uiso 0.50 1 d PGDU . . H196 H -0.0725 0.7336 0.1726 0.253 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 Cu1 0.0722(6) 0.0482(4) 0.0425(4) 0.0024(3) 0.0137(4) 0.0037(4) Cu2 0.0541(5) 0.0479(4) 0.0580(5) 0.0035(4) 0.0144(4) 0.0020(4) Cu3 0.0494(5) 0.0349(4) 0.0329(3) 0.0086(3) 0.0099(3) -0.0010(3) Cu4 0.0440(4) 0.0366(4) 0.0365(4) 0.0005(3) 0.0109(3) 0.0099(3) Cu5 0.0455(4) 0.0332(3) 0.0363(4) 0.0101(3) 0.0246(3) 0.0092(3) Cu6 0.0486(4) 0.0312(3) 0.0291(3) 0.0046(3) 0.0076(3) 0.0057(3) Cu7 0.0377(4) 0.0386(4) 0.0292(3) 0.0009(3) 0.0124(3) 0.0050(3) Cu8 0.0472(4) 0.0414(4) 0.0307(3) 0.0022(3) 0.0154(3) -0.0008(3) Cu9 0.0431(4) 0.0416(4) 0.0263(3) -0.0009(3) 0.0142(3) -0.0014(3) Cu10 0.0345(5) 0.0381(5) 0.0255(4) 0.000 0.0114(4) 0.000 Cu11 0.0394(4) 0.0319(3) 0.0312(3) 0.0043(3) 0.0082(3) 0.0054(3) Cu12 0.0396(4) 0.0370(3) 0.0272(3) 0.0044(3) 0.0106(3) 0.0061(3) Cu13 0.0384(4) 0.0418(4) 0.0387(4) -0.0027(3) 0.0160(3) 0.0012(3) Cu14 0.0365(4) 0.0413(4) 0.0331(3) -0.0037(3) 0.0148(3) -0.0029(3) Cu15 0.0401(4) 0.0395(4) 0.0278(3) 0.0052(3) 0.0127(3) 0.0002(3) Cu16 0.0383(4) 0.0373(4) 0.0275(3) -0.0055(3) 0.0090(3) -0.0049(3) Cu17 0.0376(5) 0.0399(5) 0.0249(4) 0.000 0.0113(4) 0.000 Cu18 0.0482(4) 0.0296(3) 0.0318(3) -0.0001(2) 0.0166(3) -0.0001(3) Cu19 0.0384(4) 0.0316(3) 0.0370(3) -0.0007(3) 0.0147(3) -0.0021(3) Cu20 0.0425(4) 0.0324(3) 0.0275(3) 0.0015(2) 0.0140(3) 0.0078(3) Cu21 0.0365(4) 0.0356(3) 0.0314(3) -0.0017(3) 0.0139(3) 0.0006(3) Cu22 0.0364(4) 0.0326(3) 0.0311(3) 0.0078(2) 0.0136(3) 0.0004(3) Cu23 0.0417(4) 0.0348(3) 0.0260(3) 0.0013(2) 0.0134(3) -0.0029(3) Cu24 0.0569(5) 0.0444(4) 0.0450(4) 0.0056(3) 0.0286(4) 0.0046(4) Cu25 0.0546(5) 0.0417(4) 0.0378(4) 0.0022(3) 0.0241(3) 0.0018(3) S1 0.0484(9) 0.0455(8) 0.0388(7) 0.0118(6) 0.0266(7) 0.0109(7) S2 0.0433(8) 0.0308(6) 0.0271(6) 0.0023(5) 0.0105(6) 0.0043(6) S3 0.0316(7) 0.0283(6) 0.0272(6) 0.0012(5) 0.0090(5) 0.0008(5) S4 0.0526(10) 0.0371(7) 0.0581(9) -0.0120(7) 0.0338(8) -0.0069(7) S6 0.0357(7) 0.0316(6) 0.0262(6) -0.0004(5) 0.0120(5) -0.0022(5) S7 0.0354(7) 0.0287(6) 0.0235(6) 0.0018(4) 0.0100(5) 0.0027(5) S8 0.0622(10) 0.0341(7) 0.0463(8) -0.0062(6) 0.0337(8) -0.0091(7) S10 0.0367(8) 0.0308(6) 0.0332(7) 0.0040(5) 0.0113(6) 0.0018(5) S11 0.0352(7) 0.0339(6) 0.0247(6) -0.0021(5) 0.0108(5) 0.0004(5) S12 0.0351(7) 0.0279(6) 0.0281(6) 0.0010(5) 0.0138(5) 0.0001(5) S5 0.0372(8) 0.0436(7) 0.0249(6) 0.0024(5) 0.0109(6) -0.0008(6) S9 0.0363(8) 0.0435(7) 0.0286(6) 0.0017(5) 0.0115(6) -0.0017(6) P1 0.0336(8) 0.0346(7) 0.0229(6) 0.0026(5) 0.0071(5) -0.0005(6) C1 0.036(3) 0.037(3) 0.029(3) -0.002(2) 0.012(2) -0.003(2) C2 0.066(5) 0.051(4) 0.037(3) -0.002(3) 0.013(3) -0.015(3) C3 0.068(5) 0.045(4) 0.063(4) 0.002(3) 0.014(4) -0.012(3) C4 0.061(5) 0.065(5) 0.063(5) -0.024(4) 0.014(4) -0.006(4) C5 0.072(5) 0.067(5) 0.045(4) -0.017(3) 0.012(3) -0.009(4) C6 0.072(5) 0.056(4) 0.035(3) -0.005(3) 0.014(3) -0.016(3) C7 0.036(3) 0.049(3) 0.024(3) 0.003(2) 0.005(2) 0.003(3) C8 0.040(4) 0.046(4) 0.065(4) 0.010(3) 0.013(3) 0.000(3) C9 0.049(4) 0.064(5) 0.066(5) 0.013(4) 0.007(4) 0.010(4) C10 0.064(5) 0.051(4) 0.053(4) 0.020(3) 0.014(3) 0.020(3) C11 0.082(6) 0.052(4) 0.074(5) 0.032(4) 0.030(4) 0.008(4) C12 0.047(4) 0.046(4) 0.069(4) 0.022(3) 0.021(3) 0.005(3) P2 0.0368(8) 0.0302(7) 0.0282(7) 0.0030(5) 0.0096(6) 0.0063(6) C13 0.040(3) 0.043(3) 0.035(3) 0.007(2) 0.006(3) 0.012(3) C14 0.054(5) 0.159(10) 0.049(4) -0.025(5) 0.017(4) -0.028(5) C15 0.060(6) 0.258(16) 0.057(5) -0.030(7) 0.022(5) -0.050(8) C16 0.040(5) 0.135(9) 0.082(6) 0.000(6) 0.018(4) -0.014(5) C17 0.062(5) 0.057(4) 0.069(5) -0.005(4) 0.030(4) -0.003(4) C18 0.044(4) 0.044(3) 0.045(3) 0.001(3) 0.018(3) 0.003(3) C19 0.042(3) 0.034(3) 0.035(3) 0.000(2) 0.017(2) -0.002(2) C20 0.062(4) 0.042(3) 0.045(3) -0.003(3) 0.023(3) -0.002(3) C21 0.069(5) 0.064(5) 0.058(4) -0.016(3) 0.028(4) -0.013(4) C22 0.101(7) 0.042(4) 0.094(6) -0.026(4) 0.059(5) -0.022(4) C23 0.079(6) 0.037(4) 0.097(6) 0.001(4) 0.050(5) 0.007(4) C24 0.061(4) 0.034(3) 0.060(4) 0.008(3) 0.031(3) 0.017(3) C25 0.049(4) 0.041(3) 0.030(3) 0.008(2) 0.006(3) 0.009(3) P3 0.0419(9) 0.0352(7) 0.0297(7) 0.0080(5) 0.0113(6) 0.0041(6) C26 0.037(3) 0.044(3) 0.031(3) 0.008(2) 0.012(2) 0.000(2) C27 0.051(4) 0.043(3) 0.038(3) 0.008(2) 0.013(3) 0.005(3) C28 0.063(5) 0.060(4) 0.038(3) -0.001(3) 0.015(3) -0.007(3) C29 0.064(5) 0.085(5) 0.031(3) 0.001(3) 0.009(3) -0.010(4) C30 0.061(5) 0.083(5) 0.043(4) 0.025(4) 0.011(3) 0.016(4) C31 0.073(5) 0.056(4) 0.030(3) 0.013(3) 0.015(3) 0.026(3) C32 0.053(4) 0.038(3) 0.034(3) 0.002(2) 0.008(3) 0.000(3) C33 0.055(4) 0.043(4) 0.067(4) 0.000(3) 0.017(4) -0.006(3) C34 0.069(5) 0.071(5) 0.072(5) 0.003(4) 0.019(4) -0.018(4) C35 0.082(6) 0.051(4) 0.066(5) 0.003(3) 0.013(4) -0.015(4) C36 0.101(7) 0.036(4) 0.069(5) 0.006(3) 0.035(5) 0.003(4) C37 0.066(5) 0.045(4) 0.065(4) 0.010(3) 0.033(4) 0.008(3) P4 0.0389(8) 0.0305(7) 0.0266(6) 0.0066(5) 0.0121(6) 0.0048(6) C38 0.044(4) 0.036(3) 0.054(4) -0.004(3) 0.025(3) 0.004(3) C39 0.078(6) 0.040(4) 0.092(6) 0.015(4) 0.048(5) 0.009(4) C40 0.118(8) 0.034(4) 0.143(9) 0.004(5) 0.082(7) -0.002(4) C41 0.120(9) 0.044(5) 0.173(11) -0.034(6) 0.077(9) -0.024(5) C42 0.078(6) 0.057(5) 0.118(8) -0.039(5) 0.019(5) -0.008(4) C43 0.054(4) 0.053(4) 0.071(5) -0.013(3) 0.023(4) -0.005(3) C44 0.047(4) 0.040(3) 0.030(3) 0.009(2) 0.014(3) 0.009(3) C45 0.056(4) 0.046(3) 0.040(3) 0.005(3) 0.021(3) 0.004(3) C46 0.080(5) 0.070(5) 0.044(4) 0.010(3) 0.040(4) 0.006(4) C47 0.075(5) 0.084(5) 0.033(3) -0.006(3) 0.018(3) 0.003(4) C48 0.073(5) 0.104(6) 0.042(4) -0.025(4) 0.026(4) -0.021(5) C49 0.056(4) 0.081(5) 0.039(3) -0.009(3) 0.021(3) -0.008(4) C50 0.040(3) 0.044(3) 0.032(3) 0.010(2) 0.013(2) 0.013(3) P5 0.0404(8) 0.0318(7) 0.0315(7) 0.0033(5) 0.0138(6) 0.0084(6) C51 0.041(3) 0.036(3) 0.033(3) -0.001(2) 0.015(2) 0.007(2) C52 0.047(4) 0.044(3) 0.057(4) 0.008(3) 0.010(3) 0.019(3) C53 0.054(5) 0.063(5) 0.084(5) -0.007(4) 0.011(4) 0.023(4) C54 0.046(5) 0.095(7) 0.083(6) -0.023(5) 0.017(4) 0.005(4) C55 0.072(5) 0.060(4) 0.064(5) -0.008(4) 0.023(4) -0.020(4) C56 0.058(4) 0.046(3) 0.043(3) 0.004(3) 0.020(3) -0.002(3) C57 0.044(4) 0.031(3) 0.041(3) -0.003(2) 0.010(3) 0.002(2) C58 0.063(5) 0.041(3) 0.053(4) -0.007(3) 0.009(3) 0.006(3) C59 0.080(6) 0.057(4) 0.061(4) -0.022(4) 0.023(4) 0.003(4) C60 0.066(5) 0.049(4) 0.087(6) -0.023(4) 0.029(4) 0.000(4) C61 0.093(7) 0.033(4) 0.114(7) 0.007(4) 0.045(6) 0.011(4) C62 0.091(6) 0.038(4) 0.080(5) 0.001(3) 0.044(5) 0.008(4) P6 0.0409(9) 0.0331(7) 0.0344(7) 0.0010(5) 0.0178(6) 0.0076(6) C63 0.044(4) 0.032(3) 0.055(4) 0.004(3) 0.016(3) 0.005(3) C64 0.051(4) 0.066(5) 0.073(5) 0.013(4) 0.028(4) 0.014(4) C65 0.051(5) 0.094(7) 0.117(8) 0.028(6) 0.041(5) 0.006(5) C66 0.036(4) 0.062(5) 0.149(9) 0.015(5) 0.014(5) -0.003(4) C67 0.055(5) 0.069(5) 0.097(6) -0.021(5) 0.008(5) -0.005(4) C68 0.046(4) 0.058(4) 0.061(4) -0.008(3) 0.014(3) 0.004(3) C69 0.042(3) 0.034(3) 0.030(3) 0.002(2) 0.012(2) 0.003(2) C70 0.053(4) 0.042(3) 0.046(3) 0.002(3) 0.025(3) 0.012(3) C71 0.074(5) 0.042(3) 0.057(4) 0.005(3) 0.027(4) 0.018(3) C72 0.088(6) 0.036(3) 0.057(4) 0.001(3) 0.028(4) -0.002(4) C73 0.068(5) 0.058(4) 0.044(4) 0.001(3) 0.022(3) -0.018(4) C74 0.048(4) 0.044(3) 0.041(3) 0.000(3) 0.019(3) 0.002(3) C75 0.053(4) 0.037(3) 0.037(3) 0.002(2) 0.027(3) 0.008(3) P7 0.0485(9) 0.0371(7) 0.0316(7) -0.0018(6) 0.0182(7) 0.0059(7) C76 0.065(5) 0.043(3) 0.034(3) -0.008(2) 0.023(3) 0.000(3) C77 0.058(5) 0.047(4) 0.070(5) -0.018(3) 0.028(4) 0.003(3) C78 0.067(5) 0.055(4) 0.096(6) -0.029(4) 0.044(5) -0.011(4) C79 0.095(7) 0.045(4) 0.087(6) -0.023(4) 0.036(5) -0.001(4) C80 0.094(7) 0.041(4) 0.069(5) -0.015(3) 0.011(4) 0.004(4) C81 0.068(5) 0.049(4) 0.051(4) -0.012(3) 0.014(3) 0.007(3) C82 0.063(5) 0.069(4) 0.031(3) 0.004(3) 0.017(3) 0.009(4) C83 0.127(8) 0.084(6) 0.056(5) 0.000(4) 0.052(5) 0.007(6) C84 0.175(12) 0.138(10) 0.045(5) -0.007(6) 0.054(6) 0.004(9) C85 0.176(13) 0.161(12) 0.050(5) 0.039(6) 0.055(7) 0.034(10) C86 0.131(10) 0.117(8) 0.090(7) 0.063(7) 0.043(7) 0.024(7) C87 0.101(7) 0.067(5) 0.063(5) 0.024(4) 0.040(5) 0.019(5) P8 0.0378(8) 0.0330(7) 0.0273(6) 0.0065(5) 0.0131(6) -0.0016(6) C88 0.036(3) 0.034(3) 0.033(3) 0.006(2) 0.009(2) -0.003(2) C89 0.062(4) 0.036(3) 0.039(3) 0.007(2) 0.023(3) 0.004(3) C90 0.069(5) 0.043(3) 0.051(4) 0.018(3) 0.022(3) 0.006(3) C91 0.068(5) 0.037(3) 0.062(4) -0.006(3) 0.030(4) 0.001(3) C92 0.052(4) 0.057(4) 0.043(3) -0.007(3) 0.021(3) -0.004(3) C93 0.053(4) 0.041(3) 0.041(3) 0.004(2) 0.021(3) 0.004(3) C94 0.055(4) 0.033(3) 0.028(3) 0.006(2) 0.014(3) -0.002(3) C95 0.055(4) 0.072(4) 0.035(3) 0.012(3) 0.021(3) -0.006(3) C96 0.080(6) 0.095(6) 0.033(3) 0.011(3) 0.019(4) 0.000(5) C97 0.084(6) 0.063(4) 0.029(3) 0.001(3) 0.013(3) 0.002(4) C98 0.062(5) 0.065(4) 0.035(3) 0.004(3) 0.002(3) -0.011(4) C99 0.051(4) 0.054(4) 0.034(3) 0.006(3) 0.013(3) -0.005(3) C100 0.043(3) 0.037(3) 0.028(3) 0.006(2) 0.013(2) -0.010(2) P9 0.0397(8) 0.0320(7) 0.0301(7) 0.0017(5) 0.0135(6) -0.0045(6) C101 0.044(4) 0.048(3) 0.039(3) -0.002(3) 0.016(3) -0.002(3) C102 0.062(5) 0.055(4) 0.076(5) 0.008(4) 0.027(4) 0.014(4) C103 0.072(6) 0.077(6) 0.104(7) 0.013(5) 0.034(5) 0.030(5) C104 0.047(5) 0.105(7) 0.109(7) -0.008(6) 0.022(5) 0.020(5) C105 0.049(5) 0.093(7) 0.136(9) -0.011(6) 0.035(5) -0.014(5) C106 0.050(5) 0.057(4) 0.111(7) 0.008(4) 0.032(5) 0.002(4) C107 0.038(3) 0.035(3) 0.036(3) 0.001(2) 0.012(2) -0.007(2) C108 0.050(4) 0.036(3) 0.051(4) -0.001(3) 0.016(3) -0.013(3) C109 0.054(4) 0.038(3) 0.062(4) 0.003(3) 0.017(3) -0.007(3) C110 0.071(5) 0.038(3) 0.071(5) -0.012(3) 0.034(4) -0.017(3) C111 0.094(6) 0.048(4) 0.049(4) -0.010(3) 0.034(4) -0.026(4) C112 0.065(4) 0.038(3) 0.046(3) -0.004(3) 0.027(3) -0.014(3) O1 0.095(4) 0.048(3) 0.079(3) 0.004(2) 0.066(3) 0.000(3) C113 0.100(7) 0.061(5) 0.086(6) 0.005(4) 0.058(6) 0.006(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 Cu1 S4 2.204(2) 2 ? Cu1 S1 2.225(2) . ? Cu1 Cu14 2.6312(11) . ? Cu1 Cu2 2.6838(13) 2 ? Cu1 Cu17 2.9515(12) . ? Cu1 Cu15 3.0093(12) . ? Cu2 S8 2.1770(19) 2 ? Cu2 S1 2.1927(18) . ? Cu2 Cu9 2.6745(13) . ? Cu2 Cu1 2.6838(13) 2 ? Cu2 Cu7 2.9608(12) . ? Cu2 Cu10 2.9685(12) . ? Cu3 S1 2.3178(16) . ? Cu3 S2 2.3473(17) . ? Cu3 S3 2.4462(15) . ? Cu3 Cu6 2.5216(9) . ? Cu3 Cu5 2.5376(9) . ? Cu3 Cu15 2.6136(10) . ? Cu3 Cu20 2.8365(11) . ? Cu3 Cu8 2.8732(11) . ? Cu3 Cu18 2.9433(11) . ? Cu4 S10 2.2652(15) . ? Cu4 S1 2.2770(16) . ? Cu4 S7 2.4589(15) . ? Cu4 Cu11 2.5649(10) . ? Cu4 Cu5 2.5751(10) . ? Cu4 Cu7 2.6669(11) . ? Cu4 Cu19 2.8578(10) . ? Cu4 Cu22 2.8598(10) . ? Cu4 Cu13 2.9124(12) . ? Cu5 S12 2.2257(15) . ? Cu5 S1 2.2876(16) . ? Cu5 Cu22 2.5869(9) . ? Cu5 Cu20 2.6354(10) . ? Cu5 Cu21 2.8217(10) . ? Cu5 Cu23 2.8478(11) . ? Cu5 Cu18 2.8797(11) . ? Cu5 Cu19 2.9125(11) . ? Cu6 P2 2.2372(15) . ? Cu6 S4 2.3860(16) . ? Cu6 S3 2.4251(14) . ? Cu6 S2 2.7383(16) . ? Cu6 Cu8 2.8049(11) . ? Cu6 Cu17 2.8277(9) . ? Cu6 Cu16 2.8916(11) 2 ? Cu7 S6 2.2324(16) . ? Cu7 S7 2.2566(15) . ? Cu7 Cu12 2.6533(9) 2 ? Cu7 Cu23 2.7158(10) . ? Cu7 Cu9 2.7340(10) . ? Cu8 S4 2.2804(17) . ? Cu8 S5 2.2912(16) . ? Cu8 S2 2.3083(15) . ? Cu8 Cu18 2.6128(10) . ? Cu8 Cu9 2.9524(11) . ? Cu9 S8 2.2823(16) 2 ? Cu9 S6 2.2836(14) . ? Cu9 S5 2.3124(15) . ? Cu9 Cu18 2.7022(9) . ? Cu10 S7 2.2272(13) 2 ? Cu10 S7 2.2272(13) . ? Cu10 Cu11 2.6748(8) . ? Cu10 Cu11 2.6748(8) 2 ? Cu10 Cu12 2.6984(9) . ? Cu10 Cu12 2.6984(9) 2 ? Cu10 Cu2 2.9685(12) 2 ? Cu11 P4 2.2339(15) . ? Cu11 S8 2.4493(17) . ? Cu11 S7 2.4574(16) . ? Cu11 S10 2.7078(15) . ? Cu11 Cu13 2.8009(10) . ? Cu11 Cu12 2.8620(10) . ? Cu12 P5 2.2394(15) . ? Cu12 S8 2.3003(16) . ? Cu12 S7 2.3043(14) 2 ? Cu12 Cu7 2.6533(9) 2 ? Cu13 S8 2.2498(16) . ? Cu13 S9 2.2988(16) 2 ? Cu13 S10 2.3488(16) . ? Cu13 Cu19 2.6538(10) . ? Cu13 Cu14 2.9364(11) . ? Cu14 S4 2.2356(16) 2 ? Cu14 S11 2.3107(15) . ? Cu14 S9 2.3261(16) 2 ? Cu14 Cu19 2.7144(10) . ? Cu14 Cu15 2.7941(11) . ? Cu15 S11 2.1779(14) . ? Cu15 S3 2.2040(14) . ? Cu15 Cu16 2.6638(10) . ? Cu15 Cu21 2.6913(10) . ? Cu16 P3 2.2327(15) 2 ? Cu16 S4 2.3216(17) 2 ? Cu16 S3 2.3782(16) . ? Cu16 Cu17 2.6079(8) . ? Cu16 Cu6 2.8916(11) 2 ? Cu17 S3 2.2257(13) 2 ? Cu17 S3 2.2257(13) . ? Cu17 Cu16 2.6079(8) 2 ? Cu17 Cu6 2.8277(9) 2 ? Cu17 Cu1 2.9515(12) 2 ? Cu18 S6 2.1655(15) . ? Cu18 S2 2.1704(15) . ? Cu18 Cu20 2.6277(9) . ? Cu18 Cu23 2.9071(9) . ? Cu19 S11 2.1581(15) . ? Cu19 S10 2.1692(15) . ? Cu19 Cu22 2.6518(10) . ? Cu19 Cu21 2.9255(10) . ? Cu20 P6 2.2904(15) . ? Cu20 S2 2.3149(14) . ? Cu20 S12 2.3319(14) . ? Cu20 Cu21 2.8038(11) . ? Cu21 P7 2.2903(16) . ? Cu21 S12 2.3113(15) . ? Cu21 S11 2.3179(16) . ? Cu22 P8 2.2818(14) . ? Cu22 S12 2.3562(15) . ? Cu22 S10 2.3856(16) . ? Cu22 Cu23 2.8290(11) . ? Cu23 S6 2.2606(14) . ? Cu23 P9 2.2908(15) . ? Cu23 S12 2.3005(14) . ? Cu24 O1 1.845(4) . ? Cu24 C75 1.922(6) . ? Cu24 Cu25 3.0437(12) . ? Cu25 O1 1.872(5) . ? Cu25 C100 1.931(6) . ? S4 Cu1 2.204(2) 2 ? S4 Cu14 2.2356(16) 2 ? S4 Cu16 2.3216(17) 2 ? S7 Cu12 2.3043(14) 2 ? S8 Cu2 2.1770(19) 2 ? S8 Cu9 2.2823(16) 2 ? S5 P1 2.0324(19) . ? S9 P1 2.081(2) . ? S9 Cu13 2.2988(16) 2 ? S9 Cu14 2.3261(16) 2 ? P1 C7 1.820(3) . ? P1 C1 1.819(3) . ? C1 C2 1.3900 . ? C1 C6 1.3900 . ? C2 C3 1.3900 . ? C3 C4 1.3900 . ? C4 C5 1.3900 . ? C5 C6 1.3900 . ? C7 C8 1.3900 . ? C7 C12 1.3900 . ? C8 C9 1.3900 . ? C9 C10 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? P2 C19 1.806(3) . ? P2 C25 1.831(5) . ? P2 C13 1.901(4) . ? C13 C14 1.3900 . ? C13 C18 1.3900 . ? C14 C15 1.3900 . ? C15 C16 1.3900 . ? C16 C17 1.3900 . ? C17 C18 1.3900 . ? C19 C20 1.3900 . ? C19 C24 1.3900 . ? C20 C21 1.3900 . ? C21 C22 1.3900 . ? C22 C23 1.3900 . ? C23 C24 1.3900 . ? C25 P3 1.877(6) . ? P3 C26 1.818(3) . ? P3 C32 1.836(3) . ? P3 Cu16 2.2327(15) 2 ? C26 C27 1.3900 . ? C26 C31 1.3900 . ? C27 C28 1.3900 . ? C28 C29 1.3900 . ? C29 C30 1.3900 . ? C30 C31 1.3900 . ? C32 C33 1.3900 . ? C32 C37 1.3900 . ? C33 C34 1.3900 . ? C34 C35 1.3900 . ? C35 C36 1.3900 . ? C36 C37 1.3900 . ? P4 C44 1.802(3) . ? P4 C38 1.810(3) . ? P4 C50 1.888(6) . ? C38 C39 1.3900 . ? C38 C43 1.3900 . ? C39 C40 1.3900 . ? C40 C41 1.3900 . ? C41 C42 1.3900 . ? C42 C43 1.3900 . ? C44 C45 1.3900 . ? C44 C49 1.3900 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C47 C48 1.3900 . ? C48 C49 1.3900 . ? C50 P5 1.841(5) . ? P5 C57 1.820(3) . ? P5 C51 1.891(4) . ? C51 C52 1.3900 . ? C51 C56 1.3900 . ? C52 C53 1.3900 . ? C53 C54 1.3900 . ? C54 C55 1.3900 . ? C55 C56 1.3900 . ? C57 C58 1.3900 . ? C57 C62 1.3900 . ? C58 C59 1.3900 . ? C59 C60 1.3900 . ? C60 C61 1.3900 . ? C61 C62 1.3900 . ? P6 C75 1.776(6) . ? P6 C69 1.836(3) . ? P6 C63 1.898(4) . ? C63 C64 1.3900 . ? C63 C68 1.3900 . ? C64 C65 1.3900 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C67 C68 1.3900 . ? C69 C70 1.3900 . ? C69 C74 1.3900 . ? C70 C71 1.3900 . ? C71 C72 1.3900 . ? C72 C73 1.3900 . ? C73 C74 1.3900 . ? C75 P7 1.850(7) . ? P7 C82 1.823(3) . ? P7 C76 1.847(3) . ? C76 C77 1.3900 . ? C76 C81 1.3900 . ? C77 C78 1.3900 . ? C78 C79 1.3900 . ? C79 C80 1.3900 . ? C80 C81 1.3900 . ? C82 C83 1.3900 . ? C82 C87 1.3900 . ? C83 C84 1.3900 . ? C84 C85 1.3900 . ? C85 C86 1.3900 . ? C86 C87 1.3900 . ? P8 C94 1.821(3) . ? P8 C88 1.837(3) . ? P8 C100 1.845(6) . ? C88 C89 1.3900 . ? C88 C93 1.3900 . ? C89 C90 1.3900 . ? C90 C91 1.3900 . ? C91 C92 1.3900 . ? C92 C93 1.3900 . ? C94 C95 1.3900 . ? C94 C99 1.3900 . ? C95 C96 1.3900 . ? C96 C97 1.3900 . ? C97 C98 1.3900 . ? C98 C99 1.3900 . ? C100 P9 1.787(5) . ? P9 C107 1.837(3) . ? P9 C101 1.905(4) . ? C101 C102 1.3900 . ? C101 C106 1.3900 . ? C102 C103 1.3900 . ? C103 C104 1.3900 . ? C104 C105 1.3900 . ? C105 C106 1.3900 . ? C107 C108 1.3900 . ? C107 C112 1.3900 . ? C108 C109 1.3900 . ? C109 C110 1.3900 . ? C110 C111 1.3900 . ? C111 C112 1.3900 . ? O1 C113 1.413(9) . ? C113 C115 1.51(3) . ? C113 C119 1.515(18) . ? C113 C114 1.54(3) . ? C113 C117 1.57(2) . ? C113 C118 1.57(3) . ? C113 C116 1.63(2) . ? C127 C121 1.469(19) . ? C121 C122 1.3900 . ? C121 C126 1.3900 . ? C122 C123 1.3900 . ? C123 C124 1.3900 . ? C124 C125 1.3900 . ? C125 C126 1.3900 . ? C137 C131 1.39(3) . ? C131 C132 1.3900 . ? C131 C136 1.3900 . ? C132 C133 1.3900 . ? C133 C134 1.3900 . ? C134 C135 1.3900 . ? C135 C136 1.3900 . ? C147 C241 1.43(2) . ? C147 C141 1.59(3) . ? C141 C142 1.3900 . ? C141 C146 1.3900 . ? C142 C143 1.3900 . ? C143 C144 1.3900 . ? C144 C145 1.3900 . ? C145 C146 1.3900 . ? C241 C242 1.3900 . ? C241 C246 1.3900 . ? C242 C243 1.3900 . ? C243 C244 1.3900 . ? C244 C245 1.3900 . ? C245 C246 1.3900 . ? C157 C151 1.51(2) . ? C151 C152 1.3900 . ? C151 C156 1.3900 . ? C152 C153 1.3900 . ? C153 C154 1.3900 . ? C154 C155 1.3900 . ? C155 C156 1.3900 . ? C167 C161 1.57(6) . ? C161 C162 1.3900 . ? C161 C166 1.3900 . ? C162 C163 1.3900 . ? C163 C164 1.3900 . ? C164 C165 1.3900 . ? C165 C166 1.3900 . ? C177 C171 1.59(4) . ? C171 C172 1.3900 . ? C171 C176 1.3900 . ? C172 C173 1.3900 . ? C173 C174 1.3900 . ? C174 C175 1.3900 . ? C175 C176 1.3900 . ? C176 C176 1.94(3) 5_666 ? C181 C182 1.319(18) . ? C181 C182 1.319(18) 2_655 ? C181 C185 1.58(4) . ? C182 C183 1.40(2) . ? C183 C184 1.46(2) . ? C184 C183 1.46(2) 2_655 ? C197 C191 1.503(15) . ? C191 C192 1.3900 . ? C191 C196 1.3900 . ? C192 C193 1.3900 . ? C193 C194 1.3900 . ? C194 C195 1.3900 . ? C195 C196 1.3900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S4 Cu1 S1 163.90(7) 2 . ? S4 Cu1 Cu14 54.21(5) 2 . ? S1 Cu1 Cu14 111.53(5) . . ? S4 Cu1 Cu2 110.55(6) 2 2 ? S1 Cu1 Cu2 79.69(5) . 2 ? Cu14 Cu1 Cu2 107.87(4) . 2 ? S4 Cu1 Cu17 80.11(5) 2 . ? S1 Cu1 Cu17 102.35(5) . . ? Cu14 Cu1 Cu17 114.52(3) . . ? Cu2 Cu1 Cu17 132.78(4) 2 . ? S4 Cu1 Cu15 85.92(5) 2 . ? S1 Cu1 Cu15 79.41(5) . . ? Cu14 Cu1 Cu15 58.93(3) . . ? Cu2 Cu1 Cu15 147.99(4) 2 . ? Cu17 Cu1 Cu15 75.60(3) . . ? S8 Cu2 S1 162.29(7) 2 . ? S8 Cu2 Cu9 54.97(5) 2 . ? S1 Cu2 Cu9 108.39(6) . . ? S8 Cu2 Cu1 116.89(5) 2 2 ? S1 Cu2 Cu1 73.15(5) . 2 ? Cu9 Cu2 Cu1 112.31(4) . 2 ? S8 Cu2 Cu7 85.05(5) 2 . ? S1 Cu2 Cu7 79.90(5) . . ? Cu9 Cu2 Cu7 57.78(3) . . ? Cu1 Cu2 Cu7 146.24(4) 2 . ? S8 Cu2 Cu10 83.75(5) 2 . ? S1 Cu2 Cu10 102.23(5) . . ? Cu9 Cu2 Cu10 119.40(4) . . ? Cu1 Cu2 Cu10 126.27(4) 2 . ? Cu7 Cu2 Cu10 78.75(3) . . ? S1 Cu3 S2 135.22(6) . . ? S1 Cu3 S3 118.48(6) . . ? S2 Cu3 S3 106.18(5) . . ? S1 Cu3 Cu6 133.28(5) . . ? S2 Cu3 Cu6 68.34(4) . . ? S3 Cu3 Cu6 58.42(4) . . ? S1 Cu3 Cu5 56.00(4) . . ? S2 Cu3 Cu5 99.76(5) . . ? S3 Cu3 Cu5 127.16(4) . . ? Cu6 Cu3 Cu5 168.05(4) . . ? S1 Cu3 Cu15 86.89(5) . . ? S2 Cu3 Cu15 126.49(5) . . ? S3 Cu3 Cu15 51.52(3) . . ? Cu6 Cu3 Cu15 109.78(3) . . ? Cu5 Cu3 Cu15 75.99(3) . . ? S1 Cu3 Cu20 113.96(4) . . ? S2 Cu3 Cu20 52.01(4) . . ? S3 Cu3 Cu20 105.65(4) . . ? Cu6 Cu3 Cu20 110.90(3) . . ? Cu5 Cu3 Cu20 58.42(3) . . ? Cu15 Cu3 Cu20 84.72(3) . . ? S1 Cu3 Cu8 99.36(5) . . ? S2 Cu3 Cu8 51.28(4) . . ? S3 Cu3 Cu8 120.60(4) . . ? Cu6 Cu3 Cu8 62.25(3) . . ? Cu5 Cu3 Cu8 111.65(3) . . ? Cu15 Cu3 Cu8 171.98(3) . . ? Cu20 Cu3 Cu8 97.17(3) . . ? S1 Cu3 Cu18 89.26(5) . . ? S2 Cu3 Cu18 46.78(4) . . ? S3 Cu3 Cu18 151.82(5) . . ? Cu6 Cu3 Cu18 107.12(3) . . ? Cu5 Cu3 Cu18 62.88(3) . . ? Cu15 Cu3 Cu18 132.28(3) . . ? Cu20 Cu3 Cu18 54.05(2) . . ? Cu8 Cu3 Cu18 53.37(2) . . ? S10 Cu4 S1 137.75(6) . . ? S10 Cu4 S7 104.11(5) . . ? S1 Cu4 S7 118.13(6) . . ? S10 Cu4 Cu11 67.87(4) . . ? S1 Cu4 Cu11 134.24(5) . . ? S7 Cu4 Cu11 58.52(4) . . ? S10 Cu4 Cu5 101.43(5) . . ? S1 Cu4 Cu5 55.85(4) . . ? S7 Cu4 Cu5 124.10(5) . . ? Cu11 Cu4 Cu5 168.85(4) . . ? S10 Cu4 Cu7 124.52(5) . . ? S1 Cu4 Cu7 85.28(5) . . ? S7 Cu4 Cu7 52.05(4) . . ? Cu11 Cu4 Cu7 110.44(3) . . ? Cu5 Cu4 Cu7 72.48(3) . . ? S10 Cu4 Cu19 48.42(4) . . ? S1 Cu4 Cu19 89.85(5) . . ? S7 Cu4 Cu19 151.18(4) . . ? Cu11 Cu4 Cu19 107.73(3) . . ? Cu5 Cu4 Cu19 64.59(3) . . ? Cu7 Cu4 Cu19 130.70(3) . . ? S10 Cu4 Cu22 53.98(4) . . ? S1 Cu4 Cu22 112.02(5) . . ? S7 Cu4 Cu22 104.00(4) . . ? Cu11 Cu4 Cu22 112.67(3) . . ? Cu5 Cu4 Cu22 56.55(2) . . ? Cu7 Cu4 Cu22 81.53(3) . . ? Cu19 Cu4 Cu22 55.27(2) . . ? S10 Cu4 Cu13 52.15(4) . . ? S1 Cu4 Cu13 102.02(5) . . ? S7 Cu4 Cu13 119.62(4) . . ? Cu11 Cu4 Cu13 61.12(3) . . ? Cu5 Cu4 Cu13 115.41(3) . . ? Cu7 Cu4 Cu13 171.36(3) . . ? Cu19 Cu4 Cu13 54.75(3) . . ? Cu22 Cu4 Cu13 99.72(3) . . ? S12 Cu5 S1 179.46(6) . . ? S12 Cu5 Cu3 122.45(5) . . ? S1 Cu5 Cu3 57.14(4) . . ? S12 Cu5 Cu4 124.93(4) . . ? S1 Cu5 Cu4 55.46(4) . . ? Cu3 Cu5 Cu4 112.54(4) . . ? S12 Cu5 Cu22 58.05(4) . . ? S1 Cu5 Cu22 122.29(5) . . ? Cu3 Cu5 Cu22 170.53(4) . . ? Cu4 Cu5 Cu22 67.28(3) . . ? S12 Cu5 Cu20 56.58(4) . . ? S1 Cu5 Cu20 123.07(5) . . ? Cu3 Cu5 Cu20 66.48(3) . . ? Cu4 Cu5 Cu20 174.71(4) . . ? Cu22 Cu5 Cu20 114.61(3) . . ? S12 Cu5 Cu21 52.92(4) . . ? S1 Cu5 Cu21 126.60(5) . . ? Cu3 Cu5 Cu21 94.24(3) . . ? Cu4 Cu5 Cu21 123.49(4) . . ? Cu22 Cu5 Cu21 78.77(3) . . ? Cu20 Cu5 Cu21 61.72(3) . . ? S12 Cu5 Cu23 52.19(4) . . ? S1 Cu5 Cu23 128.29(5) . . ? Cu3 Cu5 Cu23 126.10(4) . . ? Cu4 Cu5 Cu23 97.67(3) . . ? Cu22 Cu5 Cu23 62.52(3) . . ? Cu20 Cu5 Cu23 79.41(3) . . ? Cu21 Cu5 Cu23 105.10(3) . . ? S12 Cu5 Cu18 88.64(5) . . ? S1 Cu5 Cu18 91.45(5) . . ? Cu3 Cu5 Cu18 65.46(3) . . ? Cu4 Cu5 Cu18 118.03(3) . . ? Cu22 Cu5 Cu18 123.46(3) . . ? Cu20 Cu5 Cu18 56.70(2) . . ? Cu21 Cu5 Cu18 118.29(3) . . ? Cu23 Cu5 Cu18 61.00(3) . . ? S12 Cu5 Cu19 91.61(4) . . ? S1 Cu5 Cu19 88.29(5) . . ? Cu3 Cu5 Cu19 113.77(3) . . ? Cu4 Cu5 Cu19 62.41(3) . . ? Cu22 Cu5 Cu19 57.29(3) . . ? Cu20 Cu5 Cu19 122.86(3) . . ? Cu21 Cu5 Cu19 61.33(3) . . ? Cu23 Cu5 Cu19 119.73(3) . . ? Cu18 Cu5 Cu19 179.18(3) . . ? P2 Cu6 S4 107.85(6) . . ? P2 Cu6 S3 121.44(5) . . ? S4 Cu6 S3 123.45(6) . . ? P2 Cu6 Cu3 151.99(5) . . ? S4 Cu6 Cu3 89.63(5) . . ? S3 Cu6 Cu3 59.24(4) . . ? P2 Cu6 S2 101.48(6) . . ? S4 Cu6 S2 100.27(5) . . ? S3 Cu6 S2 95.68(5) . . ? Cu3 Cu6 S2 52.81(4) . . ? P2 Cu6 Cu8 108.77(5) . . ? S4 Cu6 Cu8 51.35(4) . . ? S3 Cu6 Cu8 124.19(4) . . ? Cu3 Cu6 Cu8 65.03(3) . . ? S2 Cu6 Cu8 49.20(3) . . ? P2 Cu6 Cu17 126.95(5) . . ? S4 Cu6 Cu17 79.96(5) . . ? S3 Cu6 Cu17 49.41(4) . . ? Cu3 Cu6 Cu17 76.66(3) . . ? S2 Cu6 Cu17 129.39(4) . . ? Cu8 Cu6 Cu17 115.26(3) . . ? P2 Cu6 Cu16 89.36(4) . 2 ? S4 Cu6 Cu16 51.10(4) . 2 ? S3 Cu6 Cu16 101.12(4) . 2 ? Cu3 Cu6 Cu16 118.52(3) . 2 ? S2 Cu6 Cu16 151.37(4) . 2 ? Cu8 Cu6 Cu16 102.26(3) . 2 ? Cu17 Cu6 Cu16 54.24(2) . 2 ? S6 Cu7 S7 160.58(6) . . ? S6 Cu7 Cu12 111.05(4) . 2 ? S7 Cu7 Cu12 55.27(4) . 2 ? S6 Cu7 Cu4 139.96(5) . . ? S7 Cu7 Cu4 59.23(4) . . ? Cu12 Cu7 Cu4 103.73(3) 2 . ? S6 Cu7 Cu23 53.29(4) . . ? S7 Cu7 Cu23 132.82(4) . . ? Cu12 Cu7 Cu23 155.07(4) 2 . ? Cu4 Cu7 Cu23 98.78(3) . . ? S6 Cu7 Cu9 53.60(4) . . ? S7 Cu7 Cu9 125.09(4) . . ? Cu12 Cu7 Cu9 75.16(3) 2 . ? Cu4 Cu7 Cu9 121.30(3) . . ? Cu23 Cu7 Cu9 102.09(3) . . ? S6 Cu7 Cu2 105.66(4) . . ? S7 Cu7 Cu2 83.05(4) . . ? Cu12 Cu7 Cu2 68.68(3) 2 . ? Cu4 Cu7 Cu2 69.00(3) . . ? Cu23 Cu7 Cu2 130.78(3) . . ? Cu9 Cu7 Cu2 55.85(3) . . ? S4 Cu8 S5 117.55(6) . . ? S4 Cu8 S2 118.31(6) . . ? S5 Cu8 S2 122.77(6) . . ? S4 Cu8 Cu18 145.52(6) . . ? S5 Cu8 Cu18 86.63(4) . . ? S2 Cu8 Cu18 51.89(4) . . ? S4 Cu8 Cu6 54.80(4) . . ? S5 Cu8 Cu6 161.00(5) . . ? S2 Cu8 Cu6 63.90(4) . . ? Cu18 Cu8 Cu6 108.69(3) . . ? S4 Cu8 Cu3 83.51(5) . . ? S5 Cu8 Cu3 146.25(5) . . ? S2 Cu8 Cu3 52.51(4) . . ? Cu18 Cu8 Cu3 64.69(3) . . ? Cu6 Cu8 Cu3 52.71(2) . . ? S4 Cu8 Cu9 117.72(5) . . ? S5 Cu8 Cu9 50.42(4) . . ? S2 Cu8 Cu9 109.59(4) . . ? Cu18 Cu8 Cu9 57.71(2) . . ? Cu6 Cu8 Cu9 147.73(3) . . ? Cu3 Cu8 Cu9 97.17(3) . . ? S8 Cu9 S6 135.35(6) 2 . ? S8 Cu9 S5 111.33(6) 2 . ? S6 Cu9 S5 111.06(6) . . ? S8 Cu9 Cu2 51.36(5) 2 . ? S6 Cu9 Cu2 113.91(5) . . ? S5 Cu9 Cu2 121.01(5) . . ? S8 Cu9 Cu18 147.68(6) 2 . ? S6 Cu9 Cu18 50.64(4) . . ? S5 Cu9 Cu18 84.13(4) . . ? Cu2 Cu9 Cu18 96.33(3) . . ? S8 Cu9 Cu7 88.66(5) 2 . ? S6 Cu9 Cu7 51.89(4) . . ? S5 Cu9 Cu7 159.08(5) . . ? Cu2 Cu9 Cu7 66.37(3) . . ? Cu18 Cu9 Cu7 75.37(3) . . ? S8 Cu9 Cu8 113.15(5) 2 . ? S6 Cu9 Cu8 104.54(4) . . ? S5 Cu9 Cu8 49.79(4) . . ? Cu2 Cu9 Cu8 83.01(3) . . ? Cu18 Cu9 Cu8 54.82(2) . . ? Cu7 Cu9 Cu8 117.61(3) . . ? S7 Cu10 S7 159.90(8) 2 . ? S7 Cu10 Cu11 119.13(4) 2 . ? S7 Cu10 Cu11 59.34(4) . . ? S7 Cu10 Cu11 59.34(4) 2 2 ? S7 Cu10 Cu11 119.13(4) . 2 ? Cu11 Cu10 Cu11 172.37(5) . 2 ? S7 Cu10 Cu12 54.78(4) 2 . ? S7 Cu10 Cu12 120.02(4) . . ? Cu11 Cu10 Cu12 64.37(2) . . ? Cu11 Cu10 Cu12 113.79(2) 2 . ? S7 Cu10 Cu12 120.02(4) 2 2 ? S7 Cu10 Cu12 54.78(4) . 2 ? Cu11 Cu10 Cu12 113.79(2) . 2 ? Cu11 Cu10 Cu12 64.37(2) 2 2 ? Cu12 Cu10 Cu12 154.69(5) . 2 ? S7 Cu10 Cu2 83.35(4) 2 2 ? S7 Cu10 Cu2 113.71(4) . 2 ? Cu11 Cu10 Cu2 75.58(3) . 2 ? Cu11 Cu10 Cu2 110.99(3) 2 2 ? Cu12 Cu10 Cu2 68.01(3) . 2 ? Cu12 Cu10 Cu2 137.21(4) 2 2 ? S7 Cu10 Cu2 113.71(4) 2 . ? S7 Cu10 Cu2 83.35(4) . . ? Cu11 Cu10 Cu2 110.99(3) . . ? Cu11 Cu10 Cu2 75.58(3) 2 . ? Cu12 Cu10 Cu2 137.21(4) . . ? Cu12 Cu10 Cu2 68.01(3) 2 . ? Cu2 Cu10 Cu2 69.76(4) 2 . ? P4 Cu11 S8 102.63(6) . . ? P4 Cu11 S7 119.90(6) . . ? S8 Cu11 S7 131.50(6) . . ? P4 Cu11 Cu4 150.84(5) . . ? S8 Cu11 Cu4 95.05(5) . . ? S7 Cu11 Cu4 58.58(4) . . ? P4 Cu11 Cu10 126.83(5) . . ? S8 Cu11 Cu10 85.58(4) . . ? S7 Cu11 Cu10 51.23(3) . . ? Cu4 Cu11 Cu10 77.04(3) . . ? P4 Cu11 S10 102.61(5) . . ? S8 Cu11 S10 100.63(5) . . ? S7 Cu11 S10 92.25(5) . . ? Cu4 Cu11 S10 50.80(3) . . ? Cu10 Cu11 S10 127.71(4) . . ? P4 Cu11 Cu13 109.17(5) . . ? S8 Cu11 Cu13 50.20(4) . . ? S7 Cu11 Cu13 124.13(4) . . ? Cu4 Cu11 Cu13 65.57(3) . . ? Cu10 Cu11 Cu13 115.42(3) . . ? S10 Cu11 Cu13 50.44(4) . . ? P4 Cu11 Cu12 86.85(4) . . ? S8 Cu11 Cu12 50.60(4) . . ? S7 Cu11 Cu12 106.63(4) . . ? Cu4 Cu11 Cu12 122.15(3) . . ? Cu10 Cu11 Cu12 58.22(2) . . ? S10 Cu11 Cu12 151.22(4) . . ? Cu13 Cu11 Cu12 100.80(3) . . ? P5 Cu12 S8 107.15(6) . . ? P5 Cu12 S7 131.98(6) . 2 ? S8 Cu12 S7 120.71(6) . 2 ? P5 Cu12 Cu7 127.25(5) . 2 ? S8 Cu12 Cu7 90.29(5) . 2 ? S7 Cu12 Cu7 53.59(4) 2 2 ? P5 Cu12 Cu10 139.05(5) . . ? S8 Cu12 Cu10 88.02(5) . . ? S7 Cu12 Cu10 52.15(4) 2 . ? Cu7 Cu12 Cu10 89.31(3) 2 . ? P5 Cu12 Cu11 99.97(4) . . ? S8 Cu12 Cu11 55.37(4) . . ? S7 Cu12 Cu11 109.55(5) 2 . ? Cu7 Cu12 Cu11 129.40(3) 2 . ? Cu10 Cu12 Cu11 57.42(2) . . ? S8 Cu13 S9 113.70(6) . 2 ? S8 Cu13 S10 119.47(6) . . ? S9 Cu13 S10 124.36(6) 2 . ? S8 Cu13 Cu19 150.31(6) . . ? S9 Cu13 Cu19 88.38(5) 2 . ? S10 Cu13 Cu19 50.95(4) . . ? S8 Cu13 Cu11 56.76(4) . . ? S9 Cu13 Cu11 161.22(5) 2 . ? S10 Cu13 Cu11 62.72(4) . . ? Cu19 Cu13 Cu11 106.90(3) . . ? S8 Cu13 Cu4 90.62(5) . . ? S9 Cu13 Cu4 145.39(5) 2 . ? S10 Cu13 Cu4 49.60(4) . . ? Cu19 Cu13 Cu4 61.58(3) . . ? Cu11 Cu13 Cu4 53.31(2) . . ? S8 Cu13 Cu14 120.53(5) . . ? S9 Cu13 Cu14 51.00(4) 2 . ? S10 Cu13 Cu14 108.76(4) . . ? Cu19 Cu13 Cu14 57.83(2) . . ? Cu11 Cu13 Cu14 147.03(3) . . ? Cu4 Cu13 Cu14 95.93(3) . . ? S4 Cu14 S11 135.81(6) 2 . ? S4 Cu14 S9 110.18(6) 2 2 ? S11 Cu14 S9 112.04(5) . 2 ? S4 Cu14 Cu1 53.11(5) 2 . ? S11 Cu14 Cu1 111.59(5) . . ? S9 Cu14 Cu1 121.06(5) 2 . ? S4 Cu14 Cu19 145.84(6) 2 . ? S11 Cu14 Cu19 50.08(4) . . ? S9 Cu14 Cu19 86.39(5) 2 . ? Cu1 Cu14 Cu19 92.72(3) . . ? S4 Cu14 Cu15 90.76(5) 2 . ? S11 Cu14 Cu15 49.40(4) . . ? S9 Cu14 Cu15 158.44(5) 2 . ? Cu1 Cu14 Cu15 67.30(3) . . ? Cu19 Cu14 Cu15 72.95(3) . . ? S4 Cu14 Cu13 111.87(5) 2 . ? S11 Cu14 Cu13 104.78(4) . . ? S9 Cu14 Cu13 50.18(4) 2 . ? Cu1 Cu14 Cu13 81.71(3) . . ? Cu19 Cu14 Cu13 55.85(2) . . ? Cu15 Cu14 Cu13 118.03(3) . . ? S11 Cu15 S3 160.18(6) . . ? S11 Cu15 Cu3 139.33(5) . . ? S3 Cu15 Cu3 60.32(4) . . ? S11 Cu15 Cu16 108.12(5) . . ? S3 Cu15 Cu16 57.57(4) . . ? Cu3 Cu15 Cu16 106.78(3) . . ? S11 Cu15 Cu21 55.66(4) . . ? S3 Cu15 Cu21 131.80(5) . . ? Cu3 Cu15 Cu21 95.66(3) . . ? Cu16 Cu15 Cu21 155.81(3) . . ? S11 Cu15 Cu14 53.67(4) . . ? S3 Cu15 Cu14 123.95(5) . . ? Cu3 Cu15 Cu14 121.81(3) . . ? Cu16 Cu15 Cu14 71.68(3) . . ? Cu21 Cu15 Cu14 104.25(3) . . ? S11 Cu15 Cu1 102.95(5) . . ? S3 Cu15 Cu1 85.32(4) . . ? Cu3 Cu15 Cu1 70.94(3) . . ? Cu16 Cu15 Cu1 69.29(3) . . ? Cu21 Cu15 Cu1 128.44(3) . . ? Cu14 Cu15 Cu1 53.77(3) . . ? P3 Cu16 S4 109.25(7) 2 2 ? P3 Cu16 S3 130.36(6) 2 . ? S4 Cu16 S3 120.31(6) 2 . ? P3 Cu16 Cu17 139.06(5) 2 . ? S4 Cu16 Cu17 85.95(5) 2 . ? S3 Cu16 Cu17 52.78(3) . . ? P3 Cu16 Cu15 127.66(5) 2 . ? S4 Cu16 Cu15 92.25(5) 2 . ? S3 Cu16 Cu15 51.46(4) . . ? Cu17 Cu16 Cu15 87.74(3) . . ? P3 Cu16 Cu6 96.73(5) 2 2 ? S4 Cu16 Cu6 53.12(4) 2 2 ? S3 Cu16 Cu6 114.33(4) . 2 ? Cu17 Cu16 Cu6 61.63(2) . 2 ? Cu15 Cu16 Cu6 132.54(3) . 2 ? S3 Cu17 S3 159.12(8) 2 . ? S3 Cu17 Cu16 116.57(4) 2 . ? S3 Cu17 Cu16 58.31(4) . . ? S3 Cu17 Cu16 58.31(4) 2 2 ? S3 Cu17 Cu16 116.57(4) . 2 ? Cu16 Cu17 Cu16 155.14(5) . 2 ? S3 Cu17 Cu6 55.84(4) 2 2 ? S3 Cu17 Cu6 122.35(4) . 2 ? Cu16 Cu17 Cu6 64.13(2) . 2 ? Cu16 Cu17 Cu6 113.88(2) 2 2 ? S3 Cu17 Cu6 122.35(4) 2 . ? S3 Cu17 Cu6 55.84(4) . . ? Cu16 Cu17 Cu6 113.88(2) . . ? Cu16 Cu17 Cu6 64.13(2) 2 . ? Cu6 Cu17 Cu6 171.60(5) 2 . ? S3 Cu17 Cu1 86.36(4) 2 2 ? S3 Cu17 Cu1 111.84(4) . 2 ? Cu16 Cu17 Cu1 133.89(4) . 2 ? Cu16 Cu17 Cu1 70.93(3) 2 2 ? Cu6 Cu17 Cu1 109.40(3) 2 2 ? Cu6 Cu17 Cu1 78.03(3) . 2 ? S3 Cu17 Cu1 111.84(4) 2 . ? S3 Cu17 Cu1 86.36(4) . . ? Cu16 Cu17 Cu1 70.93(3) . . ? Cu16 Cu17 Cu1 133.89(4) 2 . ? Cu6 Cu17 Cu1 78.03(3) 2 . ? Cu6 Cu17 Cu1 109.40(3) . . ? Cu1 Cu17 Cu1 63.29(4) 2 . ? S6 Cu18 S2 170.73(7) . . ? S6 Cu18 Cu8 120.84(4) . . ? S2 Cu18 Cu8 56.81(4) . . ? S6 Cu18 Cu20 128.43(4) . . ? S2 Cu18 Cu20 56.73(4) . . ? Cu8 Cu18 Cu20 109.59(3) . . ? S6 Cu18 Cu9 54.62(4) . . ? S2 Cu18 Cu9 124.25(5) . . ? Cu8 Cu18 Cu9 67.46(3) . . ? Cu20 Cu18 Cu9 158.13(4) . . ? S6 Cu18 Cu5 94.75(4) . . ? S2 Cu18 Cu5 94.43(4) . . ? Cu8 Cu18 Cu5 109.22(3) . . ? Cu20 Cu18 Cu5 56.96(2) . . ? Cu9 Cu18 Cu5 102.57(3) . . ? S6 Cu18 Cu23 50.37(4) . . ? S2 Cu18 Cu23 135.10(4) . . ? Cu8 Cu18 Cu23 160.05(4) . . ? Cu20 Cu18 Cu23 78.45(3) . . ? Cu9 Cu18 Cu23 98.08(3) . . ? Cu5 Cu18 Cu23 58.96(2) . . ? S6 Cu18 Cu3 136.38(5) . . ? S2 Cu18 Cu3 52.01(4) . . ? Cu8 Cu18 Cu3 61.94(3) . . ? Cu20 Cu18 Cu3 60.90(3) . . ? Cu9 Cu18 Cu3 101.33(3) . . ? Cu5 Cu18 Cu3 51.66(2) . . ? Cu23 Cu18 Cu3 110.35(3) . . ? S11 Cu19 S10 169.87(6) . . ? S11 Cu19 Cu22 126.93(5) . . ? S10 Cu19 Cu22 58.29(4) . . ? S11 Cu19 Cu13 119.98(5) . . ? S10 Cu19 Cu13 57.23(4) . . ? Cu22 Cu19 Cu13 112.55(3) . . ? S11 Cu19 Cu14 55.20(4) . . ? S10 Cu19 Cu14 123.51(5) . . ? Cu22 Cu19 Cu14 160.40(3) . . ? Cu13 Cu19 Cu14 66.31(3) . . ? S11 Cu19 Cu4 137.89(5) . . ? S10 Cu19 Cu4 51.36(4) . . ? Cu22 Cu19 Cu4 62.41(3) . . ? Cu13 Cu19 Cu4 63.67(3) . . ? Cu14 Cu19 Cu4 102.42(3) . . ? S11 Cu19 Cu5 95.89(4) . . ? S10 Cu19 Cu5 94.02(4) . . ? Cu22 Cu19 Cu5 55.17(2) . . ? Cu13 Cu19 Cu5 112.94(3) . . ? Cu14 Cu19 Cu5 106.28(3) . . ? Cu4 Cu19 Cu5 53.00(2) . . ? S11 Cu19 Cu21 51.60(4) . . ? S10 Cu19 Cu21 134.13(5) . . ? Cu22 Cu19 Cu21 75.90(3) . . ? Cu13 Cu19 Cu21 162.12(3) . . ? Cu14 Cu19 Cu21 100.25(3) . . ? Cu4 Cu19 Cu21 110.62(3) . . ? Cu5 Cu19 Cu21 57.81(2) . . ? P6 Cu20 S2 108.23(5) . . ? P6 Cu20 S12 105.42(5) . . ? S2 Cu20 S12 143.15(5) . . ? P6 Cu20 Cu18 137.84(5) . . ? S2 Cu20 Cu18 51.62(4) . . ? S12 Cu20 Cu18 92.81(4) . . ? P6 Cu20 Cu5 152.60(5) . . ? S2 Cu20 Cu5 97.84(4) . . ? S12 Cu20 Cu5 52.81(4) . . ? Cu18 Cu20 Cu5 66.34(3) . . ? P6 Cu20 Cu21 91.57(5) . . ? S2 Cu20 Cu21 139.28(5) . . ? S12 Cu20 Cu21 52.52(4) . . ? Cu18 Cu20 Cu21 128.59(3) . . ? Cu5 Cu20 Cu21 62.41(3) . . ? P6 Cu20 Cu3 138.13(5) . . ? S2 Cu20 Cu3 53.05(4) . . ? S12 Cu20 Cu3 107.47(4) . . ? Cu18 Cu20 Cu3 65.05(3) . . ? Cu5 Cu20 Cu3 55.11(2) . . ? Cu21 Cu20 Cu3 88.39(3) . . ? P7 Cu21 S12 107.03(6) . . ? P7 Cu21 S11 114.59(6) . . ? S12 Cu21 S11 136.11(5) . . ? P7 Cu21 Cu15 118.27(5) . . ? S12 Cu21 Cu15 118.56(4) . . ? S11 Cu21 Cu15 50.88(4) . . ? P7 Cu21 Cu20 93.07(5) . . ? S12 Cu21 Cu20 53.19(4) . . ? S11 Cu21 Cu20 133.86(4) . . ? Cu15 Cu21 Cu20 83.95(3) . . ? P7 Cu21 Cu5 147.99(5) . . ? S12 Cu21 Cu5 50.19(4) . . ? S11 Cu21 Cu5 94.80(4) . . ? Cu15 Cu21 Cu5 70.20(3) . . ? Cu20 Cu21 Cu5 55.87(2) . . ? P7 Cu21 Cu19 150.16(5) . . ? S12 Cu21 Cu19 89.57(4) . . ? S11 Cu21 Cu19 46.86(4) . . ? Cu15 Cu21 Cu19 71.20(3) . . ? Cu20 Cu21 Cu19 116.57(3) . . ? Cu5 Cu21 Cu19 60.87(3) . . ? P8 Cu22 S12 104.74(6) . . ? P8 Cu22 S10 108.33(5) . . ? S12 Cu22 S10 144.66(5) . . ? P8 Cu22 Cu5 151.83(5) . . ? S12 Cu22 Cu5 53.27(4) . . ? S10 Cu22 Cu5 97.88(4) . . ? P8 Cu22 Cu19 138.30(5) . . ? S12 Cu22 Cu19 95.59(4) . . ? S10 Cu22 Cu19 50.68(4) . . ? Cu5 Cu22 Cu19 67.54(3) . . ? P8 Cu22 Cu23 89.60(4) . . ? S12 Cu22 Cu23 51.70(4) . . ? S10 Cu22 Cu23 139.18(4) . . ? Cu5 Cu22 Cu23 63.26(3) . . ? Cu19 Cu22 Cu23 130.70(3) . . ? P8 Cu22 Cu4 137.61(5) . . ? S12 Cu22 Cu4 109.14(4) . . ? S10 Cu22 Cu4 50.18(4) . . ? Cu5 Cu22 Cu4 56.16(2) . . ? Cu19 Cu22 Cu4 62.33(3) . . ? Cu23 Cu22 Cu4 91.83(3) . . ? S6 Cu23 P9 115.88(6) . . ? S6 Cu23 S12 133.71(5) . . ? P9 Cu23 S12 107.94(5) . . ? S6 Cu23 Cu7 52.34(4) . . ? P9 Cu23 Cu7 119.82(5) . . ? S12 Cu23 Cu7 115.93(5) . . ? S6 Cu23 Cu22 132.36(5) . . ? P9 Cu23 Cu22 94.68(5) . . ? S12 Cu23 Cu22 53.49(4) . . ? Cu7 Cu23 Cu22 81.26(3) . . ? S6 Cu23 Cu5 93.53(4) . . ? P9 Cu23 Cu5 147.99(5) . . ? S12 Cu23 Cu5 49.85(4) . . ? Cu7 Cu23 Cu5 67.66(3) . . ? Cu22 Cu23 Cu5 54.22(2) . . ? S6 Cu23 Cu18 47.54(4) . . ? P9 Cu23 Cu18 150.61(5) . . ? S12 Cu23 Cu18 86.57(4) . . ? Cu7 Cu23 Cu18 72.37(3) . . ? Cu22 Cu23 Cu18 114.21(3) . . ? Cu5 Cu23 Cu18 60.04(3) . . ? O1 Cu24 C75 172.6(2) . . ? O1 Cu24 Cu25 35.33(14) . . ? C75 Cu24 Cu25 150.93(17) . . ? O1 Cu25 C100 173.4(2) . . ? O1 Cu25 Cu24 34.75(13) . . ? C100 Cu25 Cu24 150.52(15) . . ? Cu2 S1 Cu1 119.34(7) . . ? Cu2 S1 Cu4 91.30(6) . . ? Cu1 S1 Cu4 107.99(7) . . ? Cu2 S1 Cu5 119.81(8) . . ? Cu1 S1 Cu5 120.81(7) . . ? Cu4 S1 Cu5 68.69(5) . . ? Cu2 S1 Cu3 112.96(7) . . ? Cu1 S1 Cu3 92.37(6) . . ? Cu4 S1 Cu3 135.47(7) . . ? Cu5 S1 Cu3 66.87(5) . . ? Cu18 S2 Cu8 71.30(5) . . ? Cu18 S2 Cu20 71.64(4) . . ? Cu8 S2 Cu20 135.71(6) . . ? Cu18 S2 Cu3 81.21(5) . . ? Cu8 S2 Cu3 76.21(5) . . ? Cu20 S2 Cu3 74.95(5) . . ? Cu18 S2 Cu6 127.18(6) . . ? Cu8 S2 Cu6 66.90(4) . . ? Cu20 S2 Cu6 121.64(6) . . ? Cu3 S2 Cu6 58.85(4) . . ? Cu15 S3 Cu17 111.14(6) . . ? Cu15 S3 Cu16 70.97(4) . . ? Cu17 S3 Cu16 68.92(4) . . ? Cu15 S3 Cu6 130.28(6) . . ? Cu17 S3 Cu6 74.75(4) . . ? Cu16 S3 Cu6 143.16(6) . . ? Cu15 S3 Cu3 68.17(4) . . ? Cu17 S3 Cu3 90.67(5) . . ? Cu16 S3 Cu3 122.82(6) . . ? Cu6 S3 Cu3 62.35(4) . . ? Cu1 S4 Cu14 72.68(6) 2 2 ? Cu1 S4 Cu8 101.84(7) 2 . ? Cu14 S4 Cu8 121.42(7) 2 . ? Cu1 S4 Cu16 91.31(7) 2 2 ? Cu14 S4 Cu16 89.10(6) 2 2 ? Cu8 S4 Cu16 149.09(7) . 2 ? Cu1 S4 Cu6 104.83(7) 2 . ? Cu14 S4 Cu6 164.70(8) 2 . ? Cu8 S4 Cu6 73.86(5) . . ? Cu16 S4 Cu6 75.78(5) 2 . ? Cu18 S6 Cu7 98.15(6) . . ? Cu18 S6 Cu23 82.08(5) . . ? Cu7 S6 Cu23 74.38(5) . . ? Cu18 S6 Cu9 74.75(5) . . ? Cu7 S6 Cu9 74.51(5) . . ? Cu23 S6 Cu9 137.69(7) . . ? Cu10 S7 Cu7 114.04(6) . . ? Cu10 S7 Cu12 73.07(4) . 2 ? Cu7 S7 Cu12 71.14(4) . 2 ? Cu10 S7 Cu11 69.44(4) . . ? Cu7 S7 Cu11 131.42(6) . . ? Cu12 S7 Cu11 141.89(6) 2 . ? Cu10 S7 Cu4 88.16(5) . . ? Cu7 S7 Cu4 68.73(4) . . ? Cu12 S7 Cu4 122.89(6) 2 . ? Cu11 S7 Cu4 62.89(4) . . ? Cu2 S8 Cu13 93.82(7) 2 . ? Cu2 S8 Cu9 73.66(5) 2 2 ? Cu13 S8 Cu9 120.87(7) . 2 ? Cu2 S8 Cu12 90.37(6) 2 . ? Cu13 S8 Cu12 147.07(8) . . ? Cu9 S8 Cu12 91.64(6) 2 . ? Cu2 S8 Cu11 96.86(7) 2 . ? Cu13 S8 Cu11 73.04(5) . . ? Cu9 S8 Cu11 162.99(7) 2 . ? Cu12 S8 Cu11 74.04(5) . . ? Cu19 S10 Cu4 80.22(5) . . ? Cu19 S10 Cu13 71.82(5) . . ? Cu4 S10 Cu13 78.26(5) . . ? Cu19 S10 Cu22 71.03(5) . . ? Cu4 S10 Cu22 75.84(5) . . ? Cu13 S10 Cu22 137.52(6) . . ? Cu19 S10 Cu11 127.62(6) . . ? Cu4 S10 Cu11 61.33(4) . . ? Cu13 S10 Cu11 66.84(4) . . ? Cu22 S10 Cu11 124.88(6) . . ? Cu19 S11 Cu15 98.11(6) . . ? Cu19 S11 Cu14 74.72(5) . . ? Cu15 S11 Cu14 76.93(5) . . ? Cu19 S11 Cu21 81.54(5) . . ? Cu15 S11 Cu21 73.47(5) . . ? Cu14 S11 Cu21 138.65(6) . . ? Cu5 S12 Cu23 77.96(5) . . ? Cu5 S12 Cu21 76.89(5) . . ? Cu23 S12 Cu21 154.82(7) . . ? Cu5 S12 Cu20 70.61(4) . . ? Cu23 S12 Cu20 98.40(5) . . ? Cu21 S12 Cu20 74.29(4) . . ? Cu5 S12 Cu22 68.68(4) . . ? Cu23 S12 Cu22 74.81(5) . . ? Cu21 S12 Cu22 94.83(6) . . ? Cu20 S12 Cu22 139.25(6) . . ? P1 S5 Cu8 111.34(8) . . ? P1 S5 Cu9 115.42(8) . . ? Cu8 S5 Cu9 79.78(5) . . ? P1 S9 Cu13 113.22(7) . 2 ? P1 S9 Cu14 118.20(7) . 2 ? Cu13 S9 Cu14 78.83(5) 2 2 ? C7 P1 C1 105.7(2) . . ? C7 P1 S5 103.97(15) . . ? C1 P1 S5 107.61(14) . . ? C7 P1 S9 109.22(14) . . ? C1 P1 S9 104.61(16) . . ? S5 P1 S9 124.42(9) . . ? C2 C1 C6 120.0 . . ? C2 C1 P1 121.8(2) . . ? C6 C1 P1 117.9(2) . . ? C1 C2 C3 120.0 . . ? C4 C3 C2 120.0 . . ? C3 C4 C5 120.0 . . ? C4 C5 C6 120.0 . . ? C5 C6 C1 120.0 . . ? C8 C7 C12 120.0 . . ? C8 C7 P1 119.3(2) . . ? C12 C7 P1 120.5(2) . . ? C9 C8 C7 120.0 . . ? C8 C9 C10 120.0 . . ? C11 C10 C9 120.0 . . ? C10 C11 C12 120.0 . . ? C11 C12 C7 120.0 . . ? C19 P2 C25 101.8(2) . . ? C19 P2 C13 105.78(19) . . ? C25 P2 C13 102.9(2) . . ? C19 P2 Cu6 117.50(14) . . ? C25 P2 Cu6 113.57(19) . . ? C13 P2 Cu6 113.63(15) . . ? C14 C13 C18 120.0 . . ? C14 C13 P2 120.9(2) . . ? C18 C13 P2 118.9(2) . . ? C13 C14 C15 120.0 . . ? C16 C15 C14 120.0 . . ? C15 C16 C17 120.0 . . ? C18 C17 C16 120.0 . . ? C17 C18 C13 120.0 . . ? C20 C19 C24 120.0 . . ? C20 C19 P2 117.4(2) . . ? C24 C19 P2 122.4(2) . . ? C19 C20 C21 120.0 . . ? C22 C21 C20 120.0 . . ? C23 C22 C21 120.0 . . ? C24 C23 C22 120.0 . . ? C23 C24 C19 120.0 . . ? P2 C25 P3 115.4(3) . . ? C26 P3 C32 101.31(19) . . ? C26 P3 C25 98.8(2) . . ? C32 P3 C25 110.4(2) . . ? C26 P3 Cu16 118.53(13) . 2 ? C32 P3 Cu16 117.73(15) . 2 ? C25 P3 Cu16 108.36(18) . 2 ? C27 C26 C31 120.0 . . ? C27 C26 P3 117.7(2) . . ? C31 C26 P3 122.3(2) . . ? C28 C27 C26 120.0 . . ? C27 C28 C29 120.0 . . ? C30 C29 C28 120.0 . . ? C29 C30 C31 120.0 . . ? C30 C31 C26 120.0 . . ? C33 C32 C37 120.0 . . ? C33 C32 P3 115.7(2) . . ? C37 C32 P3 124.3(2) . . ? C32 C33 C34 120.0 . . ? C33 C34 C35 120.0 . . ? C36 C35 C34 120.0 . . ? C35 C36 C37 120.0 . . ? C36 C37 C32 120.0 . . ? C44 P4 C38 107.08(19) . . ? C44 P4 C50 101.8(2) . . ? C38 P4 C50 102.7(2) . . ? C44 P4 Cu11 109.57(15) . . ? C38 P4 Cu11 119.18(15) . . ? C50 P4 Cu11 114.92(18) . . ? C39 C38 C43 120.0 . . ? C39 C38 P4 122.4(3) . . ? C43 C38 P4 117.4(3) . . ? C38 C39 C40 120.0 . . ? C41 C40 C39 120.0 . . ? C40 C41 C42 120.0 . . ? C41 C42 C43 120.0 . . ? C42 C43 C38 120.0 . . ? C45 C44 C49 120.0 . . ? C45 C44 P4 121.1(2) . . ? C49 C44 P4 118.1(2) . . ? C46 C45 C44 120.0 . . ? C45 C46 C47 120.0 . . ? C48 C47 C46 120.0 . . ? C47 C48 C49 120.0 . . ? C48 C49 C44 120.0 . . ? P5 C50 P4 114.3(3) . . ? C57 P5 C50 109.0(2) . . ? C57 P5 C51 101.0(2) . . ? C50 P5 C51 98.9(2) . . ? C57 P5 Cu12 120.14(15) . . ? C50 P5 Cu12 106.14(18) . . ? C51 P5 Cu12 119.52(13) . . ? C52 C51 C56 120.0 . . ? C52 C51 P5 121.5(2) . . ? C56 C51 P5 118.4(2) . . ? C53 C52 C51 120.0 . . ? C54 C53 C52 120.0 . . ? C53 C54 C55 120.0 . . ? C54 C55 C56 120.0 . . ? C55 C56 C51 120.0 . . ? C58 C57 C62 120.0 . . ? C58 C57 P5 114.2(2) . . ? C62 C57 P5 125.4(2) . . ? C59 C58 C57 120.0 . . ? C58 C59 C60 120.0 . . ? C61 C60 C59 120.0 . . ? C60 C61 C62 120.0 . . ? C61 C62 C57 120.0 . . ? C75 P6 C69 107.2(2) . . ? C75 P6 C63 105.9(2) . . ? C69 P6 C63 101.04(19) . . ? C75 P6 Cu20 115.20(19) . . ? C69 P6 Cu20 113.52(13) . . ? C63 P6 Cu20 112.75(15) . . ? C64 C63 C68 120.0 . . ? C64 C63 P6 122.8(3) . . ? C68 C63 P6 117.2(3) . . ? C63 C64 C65 120.0 . . ? C66 C65 C64 120.0 . . ? C67 C66 C65 120.0 . . ? C68 C67 C66 120.0 . . ? C67 C68 C63 120.0 . . ? C70 C69 C74 120.0 . . ? C70 C69 P6 122.3(2) . . ? C74 C69 P6 117.4(2) . . ? C69 C70 C71 120.0 . . ? C72 C71 C70 120.0 . . ? C71 C72 C73 120.0 . . ? C74 C73 C72 120.0 . . ? C73 C74 C69 120.0 . . ? P6 C75 P7 111.0(3) . . ? P6 C75 Cu24 109.7(3) . . ? P7 C75 Cu24 101.4(3) . . ? C82 P7 C76 100.0(2) . . ? C82 P7 C75 104.3(3) . . ? C76 P7 C75 111.2(2) . . ? C82 P7 Cu21 111.87(16) . . ? C76 P7 Cu21 115.76(15) . . ? C75 P7 Cu21 112.49(18) . . ? C77 C76 C81 120.0 . . ? C77 C76 P7 118.8(2) . . ? C81 C76 P7 121.2(2) . . ? C76 C77 C78 120.0 . . ? C79 C78 C77 120.0 . . ? C78 C79 C80 120.0 . . ? C81 C80 C79 120.0 . . ? C80 C81 C76 120.0 . . ? C83 C82 C87 120.0 . . ? C83 C82 P7 121.7(3) . . ? C87 C82 P7 118.3(3) . . ? C82 C83 C84 120.0 . . ? C85 C84 C83 120.0 . . ? C84 C85 C86 120.0 . . ? C87 C86 C85 120.0 . . ? C86 C87 C82 120.0 . . ? C94 P8 C88 101.96(18) . . ? C94 P8 C100 107.1(2) . . ? C88 P8 C100 106.8(2) . . ? C94 P8 Cu22 111.89(14) . . ? C88 P8 Cu22 112.24(13) . . ? C100 P8 Cu22 115.77(17) . . ? C89 C88 C93 120.0 . . ? C89 C88 P8 123.10(19) . . ? C93 C88 P8 116.60(19) . . ? C88 C89 C90 120.0 . . ? C91 C90 C89 120.0 . . ? C92 C91 C90 120.0 . . ? C91 C92 C93 120.0 . . ? C92 C93 C88 120.0 . . ? C95 C94 C99 120.0 . . ? C95 C94 P8 121.7(2) . . ? C99 C94 P8 118.3(2) . . ? C96 C95 C94 120.0 . . ? C97 C96 C95 120.0 . . ? C96 C97 C98 120.0 . . ? C97 C98 C99 120.0 . . ? C98 C99 C94 120.0 . . ? P9 C100 P8 111.3(3) . . ? P9 C100 Cu25 102.0(3) . . ? P8 C100 Cu25 108.9(3) . . ? C100 P9 C107 109.3(2) . . ? C100 P9 C101 104.8(2) . . ? C107 P9 C101 99.8(2) . . ? C100 P9 Cu23 112.08(18) . . ? C107 P9 Cu23 115.56(13) . . ? C101 P9 Cu23 114.14(14) . . ? C102 C101 C106 120.0 . . ? C102 C101 P9 117.4(3) . . ? C106 C101 P9 122.6(3) . . ? C103 C102 C101 120.0 . . ? C102 C103 C104 120.0 . . ? C105 C104 C103 120.0 . . ? C104 C105 C106 120.0 . . ? C105 C106 C101 120.0 . . ? C108 C107 C112 120.0 . . ? C108 C107 P9 122.8(2) . . ? C112 C107 P9 117.2(2) . . ? C107 C108 C109 120.0 . . ? C110 C109 C108 120.0 . . ? C111 C110 C109 120.0 . . ? C110 C111 C112 120.0 . . ? C111 C112 C107 120.0 . . ? C113 O1 Cu24 125.0(4) . . ? C113 O1 Cu25 125.1(4) . . ? Cu24 O1 Cu25 109.9(2) . . ? O1 C113 C115 109.4(14) . . ? O1 C113 C119 107.8(9) . . ? C115 C113 C119 71.3(15) . . ? O1 C113 C114 114.6(13) . . ? C115 C113 C114 98.1(19) . . ? C119 C113 C114 137.3(15) . . ? O1 C113 C117 108.6(10) . . ? C115 C113 C117 132.2(16) . . ? C119 C113 C117 121.7(12) . . ? C114 C113 C117 38.9(13) . . ? O1 C113 C118 108.5(12) . . ? C115 C113 C118 39.0(15) . . ? C119 C113 C118 108.5(15) . . ? C114 C113 C118 62.7(15) . . ? C117 C113 C118 101.2(14) . . ? O1 C113 C116 107.1(10) . . ? C115 C113 C116 107.6(16) . . ? C119 C113 C116 38.5(10) . . ? C114 C113 C116 119.2(16) . . ? C117 C113 C116 87.5(13) . . ? C118 C113 C116 138.2(15) . . ? C122 C121 C126 120.0 . . ? C122 C121 C127 118.2(12) . . ? C126 C121 C127 121.8(11) . . ? C121 C122 C123 120.0 . . ? C122 C123 C124 120.0 . . ? C125 C124 C123 120.0 . . ? C126 C125 C124 120.0 . . ? C125 C126 C121 120.0 . . ? C132 C131 C136 120.0 . . ? C132 C131 C137 111.4(14) . . ? C136 C131 C137 128.5(14) . . ? C133 C132 C131 120.0 . . ? C132 C133 C134 120.0 . . ? C133 C134 C135 120.0 . . ? C136 C135 C134 120.0 . . ? C135 C136 C131 120.0 . . ? C241 C147 C141 15.9(10) . . ? C142 C141 C146 120.0 . . ? C142 C141 C147 152(2) . . ? C146 C141 C147 87(2) . . ? C143 C142 C141 120.0 . . ? C144 C143 C142 120.0 . . ? C143 C144 C145 120.0 . . ? C144 C145 C146 120.0 . . ? C145 C146 C141 120.0 . . ? C242 C241 C246 120.0 . . ? C242 C241 C147 110.1(16) . . ? C246 C241 C147 129.7(16) . . ? C241 C242 C243 120.0 . . ? C242 C243 C244 120.0 . . ? C245 C244 C243 120.0 . . ? C246 C245 C244 120.0 . . ? C245 C246 C241 120.0 . . ? C152 C151 C156 120.0 . . ? C152 C151 C157 119.4(11) . . ? C156 C151 C157 119.8(11) . . ? C151 C152 C153 120.0 . . ? C154 C153 C152 120.0 . . ? C155 C154 C153 120.0 . . ? C154 C155 C156 120.0 . . ? C155 C156 C151 120.0 . . ? C162 C161 C166 120.0 . . ? C162 C161 C167 124(2) . . ? C166 C161 C167 115(2) . . ? C161 C162 C163 120.0 . . ? C164 C163 C162 120.0 . . ? C163 C164 C165 120.0 . . ? C166 C165 C164 120.0 . . ? C165 C166 C161 120.0 . . ? C172 C171 C176 120.0 . . ? C172 C171 C177 126.0(19) . . ? C176 C171 C177 112.2(19) . . ? C171 C172 C173 120.0 . . ? C172 C173 C174 120.0 . . ? C175 C174 C173 120.0 . . ? C176 C175 C174 120.0 . . ? C175 C176 C171 120.0 . . ? C175 C176 C176 141(2) . 5_666 ? C171 C176 C176 98(2) . 5_666 ? C182 C181 C182 121(3) . 2_655 ? C182 C181 C185 119.7(15) . . ? C182 C181 C185 119.7(15) 2_655 . ? C181 C182 C183 126(2) . . ? C182 C183 C184 110(2) . . ? C183 C184 C183 127(3) . 2_655 ? C192 C191 C196 120.0 . . ? C192 C191 C197 119.2(15) . . ? C196 C191 C197 114.9(15) . . ? C191 C192 C193 120.0 . . ? C194 C193 C192 120.0 . . ? C193 C194 C195 120.0 . . ? C196 C195 C194 120.0 . . ? C195 C196 C191 120.0 . . ? _diffrn_measured_fraction_theta_max 0.680 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.377 _refine_diff_density_min -0.821 _refine_diff_density_rms 0.148