# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2001 # CCDC Number: 186/2283 data_global #============================================================================== _audit_creation_method 'manual editing of form.cif' # PROCESSING SUMMARY (IUCr Office Use Only) _journal_data_validation_number ? _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _iucr_compatibility_tag ACTA95 _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full 'J.C.S. Dalton Transactions' _journal_year 2000 _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_paper_category ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #============================================================================== # SUBMISSION DETAILS _publ_contact_author_name 'Jagadese J. Vittal' _publ_contact_author_address ; Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117 543 ; _publ_contact_author_email chmjjv@nus.edu.sg _publ_contact_author_fax '(65) 874 2975 ' _publ_contact_author_phone '(65) 779 1691' _publ_contact_letter ; Please consider this CIF submission for publication in Inorganic Chemistry. ; _publ_requested_journal 'J.C.S. Dalton Transactions' _publ_requested_category 'full paper' # TITLE AND AUTHOR LIST _publ_section_title ; Chemistry of Thiocarboxylates: Synthesis, Structures and 31P NMR studies of Bis(diphenylphosphino)methane adducts of Copper and Silver thiocarboxylates ; _publ_section_title_footnote ; Contribution No. ... ; loop_ _publ_author_name _publ_author_address 'Theivanayagam Chairman Deivaraj' ; Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117 543 ; 'Jagadese Jayapurandara Vittal' ; Department of Chemistry National University of Singapore 3 Science Drive 3 Singapore 117 543 ; ############################################################# data_Compound1 # data_tcd20 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C81.25 H76.50 Cl6.75 Cu3 F6 O3 P7 S2' _chemical_formula_weight 1925.74 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' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M C2/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 35.8440(3) _cell_length_b 14.3432(3) _cell_length_c 33.9877(7) _cell_angle_alpha 90.00 _cell_angle_beta 95.806(1) _cell_angle_gamma 90.00 _cell_volume 17384.0(5) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 1.74 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'hexagonal shape, cut' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7846 _exptl_absorpt_coefficient_mu 1.171 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6250 _exptl_absorpt_correction_T_max 0.8312 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 41839 _diffrn_reflns_av_R_equivalents 0.0478 _diffrn_reflns_av_sigmaI/netI 0.0536 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.74 _diffrn_reflns_theta_max 25.00 _reflns_number_total 15016 _reflns_number_gt 10697 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+159.1934P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00004(2) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 15016 _refine_ls_number_parameters 954 _refine_ls_number_restraints 192 _refine_ls_R_factor_all 0.1215 _refine_ls_R_factor_gt 0.0866 _refine_ls_wR_factor_ref 0.2269 _refine_ls_wR_factor_gt 0.2054 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.110 _refine_ls_shift/su_max 0.005 _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 0.13775(2) 0.63474(6) 0.39032(3) 0.0466(3) Uani 1 1 d . . . Cu2 Cu 0.15876(2) 0.80981(6) 0.36406(3) 0.0405(2) Uani 1 1 d . . . Cu3 Cu 0.08962(3) 0.83516(6) 0.42726(3) 0.0514(3) Uani 1 1 d . . . P1 P 0.19492(5) 0.57450(12) 0.38559(5) 0.0363(4) Uani 1 1 d . . . P2 P 0.21663(5) 0.76174(12) 0.35204(5) 0.0375(4) Uani 1 1 d . . . P3 P 0.13992(5) 0.95398(12) 0.34560(5) 0.0396(4) Uani 1 1 d . . . P4 P 0.08543(5) 0.98546(13) 0.41001(6) 0.0436(5) Uani 1 1 d . . . P5 P 0.04942(6) 0.73069(14) 0.44834(6) 0.0496(5) Uani 1 1 d . . . P6 P 0.08801(6) 0.56024(14) 0.41163(6) 0.0497(5) Uani 1 1 d . . . S1 S 0.14903(5) 0.77511(13) 0.42984(5) 0.0448(4) Uani 1 1 d . . . S2 S 0.11607(5) 0.70366(13) 0.32885(5) 0.0462(4) Uani 1 1 d . . . O1 O 0.21781(18) 0.8179(6) 0.4522(2) 0.096(3) Uani 1 1 d . . . O2 O 0.06321(16) 0.7929(4) 0.36079(18) 0.0630(15) Uani 1 1 d . . . C1 C 0.1885(2) 0.8006(5) 0.4628(2) 0.0504(19) Uani 1 1 d . . . C2 C 0.1840(3) 0.7965(9) 0.5052(3) 0.094(4) Uani 1 1 d . . . H2A H 0.1584 0.7822 0.5088 0.141 Uiso 1 1 calc R . . H2B H 0.1907 0.8556 0.5172 0.141 Uiso 1 1 calc R . . H2C H 0.2001 0.7489 0.5174 0.141 Uiso 1 1 calc R . . C3 C 0.0718(2) 0.7452(6) 0.3340(3) 0.056(2) Uani 1 1 d . . . C4 C 0.0422(3) 0.7193(11) 0.3013(4) 0.122(5) Uani 1 1 d . . . H4A H 0.0530 0.6799 0.2827 0.183 Uiso 1 1 calc R . . H4B H 0.0325 0.7749 0.2882 0.183 Uiso 1 1 calc R . . H4C H 0.0222 0.6867 0.3122 0.183 Uiso 1 1 calc R . . C5 C 0.23096(18) 0.6646(4) 0.3844(2) 0.0383(15) Uani 1 1 d . . . H5A H 0.2373 0.6881 0.4110 0.046 Uiso 1 1 calc R . . H5B H 0.2534 0.6368 0.3758 0.046 Uiso 1 1 calc R . . C6 C 0.0952(2) 1.0013(5) 0.3587(2) 0.0489(18) Uani 1 1 d . . . H6A H 0.0947 1.0676 0.3530 0.059 Uiso 1 1 calc R . . H6B H 0.0751 0.9725 0.3417 0.059 Uiso 1 1 calc R . . C7 C 0.0454(2) 0.6254(5) 0.4178(2) 0.0531(19) Uani 1 1 d . . . H7A H 0.0280 0.5835 0.4289 0.064 Uiso 1 1 calc R . . H7B H 0.0341 0.6430 0.3917 0.064 Uiso 1 1 calc R . . C1A C 0.21361(19) 0.5066(5) 0.4281(2) 0.0414(16) Uani 1 1 d . . . C2A C 0.2268(3) 0.5487(6) 0.4630(2) 0.060(2) Uani 1 1 d . . . H2A1 H 0.2271 0.6134 0.4646 0.072 Uiso 1 1 calc R . . C3A C 0.2396(3) 0.4977(7) 0.4955(3) 0.070(3) Uani 1 1 d . . . H3A H 0.2481 0.5273 0.5191 0.084 Uiso 1 1 calc R . . C4A C 0.2398(3) 0.4018(7) 0.4931(3) 0.072(3) Uani 1 1 d . . . H4A1 H 0.2489 0.3665 0.5149 0.086 Uiso 1 1 calc R . . C5A C 0.2268(3) 0.3595(6) 0.4593(3) 0.076(3) Uani 1 1 d . . . H5A1 H 0.2272 0.2948 0.4580 0.091 Uiso 1 1 calc R . . C6A C 0.2131(2) 0.4095(5) 0.4267(2) 0.055(2) Uani 1 1 d . . . H6A1 H 0.2035 0.3788 0.4037 0.066 Uiso 1 1 calc R . . C1B C 0.2014(2) 0.5023(5) 0.3432(2) 0.0430(17) Uani 1 1 d . . . C2B C 0.2362(3) 0.4611(6) 0.3396(3) 0.064(2) Uani 1 1 d . . . H2B1 H 0.2560 0.4684 0.3592 0.077 Uiso 1 1 calc R . . C3B C 0.2403(4) 0.4091(7) 0.3061(4) 0.088(4) Uani 1 1 d . . . H3B H 0.2633 0.3812 0.3033 0.106 Uiso 1 1 calc R . . C4B C 0.2115(4) 0.3978(7) 0.2773(3) 0.093(4) Uani 1 1 d . . . H4B1 H 0.2149 0.3622 0.2551 0.112 Uiso 1 1 calc R . . C5B C 0.1784(4) 0.4376(7) 0.2809(3) 0.098(4) Uani 1 1 d . . . H5B1 H 0.1589 0.4300 0.2609 0.118 Uiso 1 1 calc R . . C6B C 0.1728(3) 0.4907(6) 0.3143(3) 0.066(2) Uani 1 1 d . . . H6B1 H 0.1496 0.5180 0.3166 0.079 Uiso 1 1 calc R . . C1C C 0.2226(2) 0.7204(5) 0.3024(2) 0.0475(18) Uani 1 1 d . . . C2C C 0.1946(3) 0.7371(6) 0.2728(2) 0.060(2) Uani 1 1 d . . . H2C1 H 0.1721 0.7638 0.2785 0.072 Uiso 1 1 calc R . . C3C C 0.1999(4) 0.7141(8) 0.2343(3) 0.089(4) Uani 1 1 d . . . H3C H 0.1811 0.7256 0.2140 0.106 Uiso 1 1 calc R . . C4C C 0.2334(4) 0.6738(7) 0.2262(3) 0.089(4) Uani 1 1 d . . . H4C1 H 0.2371 0.6573 0.2004 0.107 Uiso 1 1 calc R . . C5C C 0.2606(4) 0.6587(7) 0.2558(3) 0.087(3) Uani 1 1 d . . . H5C H 0.2831 0.6322 0.2501 0.104 Uiso 1 1 calc R . . C6C C 0.2560(3) 0.6814(6) 0.2942(3) 0.067(2) Uani 1 1 d . . . H6C H 0.2751 0.6705 0.3144 0.080 Uiso 1 1 calc R . . C1D C 0.2565(2) 0.8405(5) 0.3605(2) 0.0451(17) Uani 1 1 d . . . C2D C 0.2631(2) 0.9032(5) 0.3311(3) 0.057(2) Uani 1 1 d . . . H2D H 0.2477 0.9028 0.3074 0.069 Uiso 1 1 calc R . . C3D C 0.2922(3) 0.9669(6) 0.3366(4) 0.078(3) Uani 1 1 d . . . H3D H 0.2961 1.0104 0.3172 0.094 Uiso 1 1 calc R . . C4D C 0.3154(3) 0.9643(7) 0.3713(4) 0.087(3) Uani 1 1 d . . . H4D H 0.3358 1.0046 0.3747 0.104 Uiso 1 1 calc R . . C5D C 0.3093(3) 0.9052(7) 0.4004(3) 0.081(3) Uani 1 1 d . . . H5D H 0.3247 0.9065 0.4241 0.097 Uiso 1 1 calc R . . C6D C 0.2799(2) 0.8418(6) 0.3949(3) 0.062(2) Uani 1 1 d . . . H6D H 0.2761 0.7997 0.4149 0.074 Uiso 1 1 calc R . . C1E C 0.1729(2) 1.0482(5) 0.3583(2) 0.0437(17) Uani 1 1 d . . . C2E C 0.1688(3) 1.1356(5) 0.3405(2) 0.059(2) Uani 1 1 d . . . H2E H 0.1483 1.1475 0.3222 0.071 Uiso 1 1 calc R . . C3E C 0.1947(3) 1.2033(6) 0.3497(3) 0.076(3) Uani 1 1 d . . . H3E H 0.1918 1.2615 0.3377 0.091 Uiso 1 1 calc R . . C4E C 0.2247(3) 1.1866(7) 0.3762(3) 0.076(3) Uani 1 1 d . . . H4E H 0.2426 1.2328 0.3822 0.092 Uiso 1 1 calc R . . C5E C 0.2285(3) 1.1013(7) 0.3941(3) 0.066(2) Uani 1 1 d . . . H5E H 0.2490 1.0900 0.4125 0.079 Uiso 1 1 calc R . . C6E C 0.2025(2) 1.0320(5) 0.3855(2) 0.0509(19) Uani 1 1 d . . . H6E H 0.2052 0.9746 0.3982 0.061 Uiso 1 1 calc R . . C1F C 0.1331(2) 0.9579(5) 0.2920(2) 0.0483(18) Uani 1 1 d . . . C2F C 0.1633(3) 0.9764(6) 0.2709(3) 0.064(2) Uani 1 1 d . . . H2F H 0.1860 0.9937 0.2845 0.076 Uiso 1 1 calc R . . C3F C 0.1605(3) 0.9701(8) 0.2310(3) 0.081(3) Uani 1 1 d . . . H3F H 0.1811 0.9838 0.2175 0.098 Uiso 1 1 calc R . . C4F C 0.1280(4) 0.9441(8) 0.2110(3) 0.099(4) Uani 1 1 d . . . H4F H 0.1259 0.9396 0.1835 0.119 Uiso 1 1 calc R . . C5F C 0.0975(4) 0.9239(12) 0.2320(3) 0.125(5) Uani 1 1 d . . . H5F H 0.0748 0.9052 0.2186 0.150 Uiso 1 1 calc R . . C6F C 0.1011(3) 0.9316(9) 0.2718(3) 0.093(4) Uani 1 1 d . . . H6F H 0.0806 0.9181 0.2856 0.111 Uiso 1 1 calc R . . C1G C 0.1157(2) 1.0661(5) 0.4383(2) 0.0465(18) Uani 1 1 d . . . C2G C 0.1225(3) 1.1560(6) 0.4261(3) 0.061(2) Uani 1 1 d . . . H2G H 0.1120 1.1767 0.4015 0.074 Uiso 1 1 calc R . . C3G C 0.1445(3) 1.2142(6) 0.4502(3) 0.071(3) Uani 1 1 d . . . H3G H 0.1489 1.2747 0.4419 0.086 Uiso 1 1 calc R . . C4G C 0.1600(3) 1.1854(8) 0.4859(3) 0.078(3) Uani 1 1 d . . . H4G H 0.1745 1.2264 0.5022 0.094 Uiso 1 1 calc R . . C5G C 0.1545(3) 1.0970(8) 0.4983(3) 0.081(3) Uani 1 1 d . . . H5G H 0.1658 1.0769 0.5227 0.098 Uiso 1 1 calc R . . C6G C 0.1321(2) 1.0373(6) 0.4745(3) 0.062(2) Uani 1 1 d . . . H6G H 0.1280 0.9769 0.4831 0.075 Uiso 1 1 calc R . . C1H C 0.0392(2) 1.0389(6) 0.4075(2) 0.053(2) Uani 1 1 d . . . C2H C 0.0101(2) 0.9878(7) 0.3900(3) 0.075(3) Uani 1 1 d . . . H2H H 0.0144 0.9284 0.3805 0.090 Uiso 1 1 calc R . . C3H C -0.0255(3) 1.0237(9) 0.3864(3) 0.087(3) Uani 1 1 d . . . H3H H -0.0451 0.9894 0.3735 0.105 Uiso 1 1 calc R . . C4H C -0.0327(3) 1.1089(10) 0.4016(4) 0.096(4) Uani 1 1 d . . . H4H H -0.0571 1.1316 0.3999 0.115 Uiso 1 1 calc R . . C5H C -0.0043(4) 1.1598(10) 0.4189(4) 0.115(5) Uani 1 1 d . . . H5H H -0.0088 1.2185 0.4290 0.137 Uiso 1 1 calc R . . C6H C 0.0322(3) 1.1242(8) 0.4218(3) 0.088(3) Uani 1 1 d . . . H6H H 0.0519 1.1597 0.4338 0.106 Uiso 1 1 calc R . . C1I C 0.0016(2) 0.7728(6) 0.4455(3) 0.057(2) Uani 1 1 d . . . C2I C -0.0063(3) 0.8376(9) 0.4732(3) 0.096(4) Uani 1 1 d . . . H2I H 0.0122 0.8552 0.4929 0.116 Uiso 1 1 calc R . . C3I C -0.0419(4) 0.8773(11) 0.4721(5) 0.129(6) Uani 1 1 d . . . H3I H -0.0473 0.9194 0.4915 0.154 Uiso 1 1 calc R . . C4I C -0.0688(4) 0.8540(12) 0.4423(5) 0.121(6) Uani 1 1 d . . . H4I H -0.0925 0.8808 0.4409 0.146 Uiso 1 1 calc R . . C5I C -0.0606(3) 0.7945(11) 0.4164(5) 0.115(5) Uani 1 1 d . . . H5I H -0.0790 0.7793 0.3961 0.138 Uiso 1 1 calc R . . C6I C -0.0254(3) 0.7505(8) 0.4169(4) 0.088(3) Uani 1 1 d . . . H6I H -0.0210 0.7069 0.3977 0.106 Uiso 1 1 calc R . . C1J C 0.0577(2) 0.6884(5) 0.4984(2) 0.0505(19) Uani 1 1 d . . . C2J C 0.0849(3) 0.7294(7) 0.5232(3) 0.065(2) Uani 1 1 d . . . H2J H 0.0988 0.7785 0.5143 0.078 Uiso 1 1 calc R . . C3J C 0.0919(3) 0.6980(8) 0.5618(3) 0.082(3) Uani 1 1 d . . . H3J H 0.1106 0.7261 0.5786 0.099 Uiso 1 1 calc R . . C4J C 0.0720(4) 0.6273(8) 0.5753(3) 0.088(3) Uani 1 1 d . . . H4J H 0.0768 0.6060 0.6012 0.105 Uiso 1 1 calc R . . C5J C 0.0445(3) 0.5877(7) 0.5498(3) 0.087(3) Uani 1 1 d . . . H5J H 0.0305 0.5388 0.5588 0.105 Uiso 1 1 calc R . . C6J C 0.0368(3) 0.6176(6) 0.5120(3) 0.068(2) Uani 1 1 d . . . H6J H 0.0176 0.5903 0.4954 0.082 Uiso 1 1 calc R . . C1K C 0.0954(2) 0.4912(5) 0.4557(3) 0.055(2) Uani 1 1 d . . . C2K C 0.0705(3) 0.4228(7) 0.4649(3) 0.084(3) Uani 1 1 d . . . H2K H 0.0486 0.4135 0.4482 0.101 Uiso 1 1 calc R . . C3K C 0.0772(4) 0.3683(8) 0.4979(4) 0.103(4) Uani 1 1 d . . . H3K H 0.0609 0.3205 0.5030 0.123 Uiso 1 1 calc R . . C4K C 0.1087(4) 0.3859(9) 0.5236(4) 0.104(4) Uani 1 1 d . . . H4K H 0.1129 0.3522 0.5470 0.125 Uiso 1 1 calc R . . C5K C 0.1335(4) 0.4527(8) 0.5147(3) 0.093(3) Uani 1 1 d . . . H5K H 0.1551 0.4635 0.5317 0.112 Uiso 1 1 calc R . . C6K C 0.1267(3) 0.5038(6) 0.4808(3) 0.071(3) Uani 1 1 d . . . H6K H 0.1440 0.5485 0.4749 0.085 Uiso 1 1 calc R . . C1L C 0.0718(3) 0.4723(7) 0.3759(3) 0.067(2) Uiso 1 1 d . . . C2L C 0.0975(3) 0.4102(8) 0.3658(3) 0.088(3) Uiso 1 1 d . . . H2L H 0.1221 0.4150 0.3773 0.106 Uiso 1 1 calc R . . C3L C 0.0880(5) 0.3387(11) 0.3385(4) 0.123(5) Uiso 1 1 d . . . H3L H 0.1054 0.2937 0.3330 0.148 Uiso 1 1 calc R . . C4L C 0.0539(6) 0.3375(15) 0.3209(6) 0.172(7) Uiso 1 1 d . . . H4L H 0.0484 0.2924 0.3015 0.206 Uiso 1 1 calc R . . C5L C 0.0258(7) 0.3962(18) 0.3284(7) 0.217(10) Uiso 1 1 d . . . H5L H 0.0017 0.3909 0.3157 0.260 Uiso 1 1 calc R . . C6L C 0.0362(5) 0.4689(12) 0.3581(5) 0.136(5) Uiso 1 1 d . . . H6L H 0.0185 0.5122 0.3646 0.163 Uiso 1 1 calc R . . P7 P 0.15505(6) 0.05619(17) 0.10462(6) 0.0599(6) Uani 1 1 d D . . F1 F 0.12134(15) 0.0867(6) 0.12655(18) 0.133(3) Uani 1 1 d D . . F2 F 0.1668(2) 0.1600(4) 0.0994(2) 0.137(3) Uani 1 1 d D . . F3 F 0.18930(15) 0.0272(6) 0.08273(17) 0.125(3) Uani 1 1 d D . . F4 F 0.1442(2) -0.0467(4) 0.1092(2) 0.143(3) Uani 1 1 d D . . F5 F 0.17988(15) 0.0525(5) 0.14502(14) 0.100(2) Uani 1 1 d D . . F6 F 0.13018(15) 0.0604(5) 0.06413(14) 0.0959(19) Uani 1 1 d D . . C1S C 0.1105(3) 0.2218(8) 0.1970(3) 0.108(4) Uani 1 1 d D A 1 H1S H 0.1132 0.1616 0.1839 0.161 Uiso 1 1 calc R A 1 Cl1 Cl 0.1393(2) 0.3087(6) 0.1780(3) 0.1718(19) Uiso 0.70 1 d PD A 1 Cl2 Cl 0.0656(2) 0.2685(6) 0.1852(2) 0.1718(19) Uiso 0.70 1 d PD A 1 Cl3 Cl 0.1222(2) 0.2142(6) 0.2458(2) 0.1718(19) Uiso 0.70 1 d PD A 1 Cl1A Cl 0.1473(4) 0.2866(13) 0.1907(5) 0.152(4) Uiso 0.30 1 d PD B 2 Cl2A Cl 0.0705(4) 0.2354(12) 0.1695(4) 0.152(4) Uiso 0.30 1 d PD C 2 Cl3A Cl 0.1020(4) 0.1915(12) 0.2441(3) 0.152(4) Uiso 0.30 1 d PD D 2 C2S C -0.0187(11) 1.0502(13) 0.2568(5) 0.214(3) Uiso 0.50 1 d PD . 3 Cl4 Cl 0.0147(4) 1.1206(9) 0.2856(4) 0.214(3) Uiso 0.50 1 d PD . 3 Cl5 Cl -0.0007(4) 0.9376(9) 0.2719(3) 0.214(3) Uiso 0.50 1 d PD . 3 Cl6 Cl -0.0046(4) 1.0588(9) 0.2084(4) 0.214(3) Uiso 0.50 1 d PD . 3 C3S C 0.0428(13) 0.3899(19) 0.6703(10) 0.211(6) Uiso 0.25 1 d PD E 4 Cl7 Cl 0.0812(8) 0.4342(17) 0.6469(7) 0.211(6) Uiso 0.25 1 d PD E 4 Cl8 Cl 0.0451(8) 0.4543(17) 0.7149(8) 0.211(6) Uiso 0.25 1 d PD E 4 Cl9 Cl 0.0619(9) 0.2813(15) 0.6875(8) 0.211(6) Uiso 0.25 1 d PD E 4 C4S C 0.1090(13) 0.4009(19) 0.7273(11) 0.195(6) Uiso 0.25 1 d PD E 5 Cl10 Cl 0.0857(8) 0.2984(14) 0.7089(8) 0.195(6) Uiso 0.25 1 d PD E 5 Cl11 Cl 0.1156(8) 0.4539(18) 0.6814(8) 0.195(6) Uiso 0.25 1 d PD E 5 Cl12 Cl 0.0726(9) 0.4709(17) 0.7427(8) 0.195(6) Uiso 0.25 1 d PD E 5 C5S C 0.091(3) 0.483(7) 0.7026(10) 0.244(9) Uiso 0.25 1 d PD . . Cl13 Cl 0.1120(10) 0.382(3) 0.7142(9) 0.244(9) Uiso 0.25 1 d PD E . Cl14 Cl 0.0604(9) 0.460(2) 0.6640(9) 0.244(9) Uiso 0.25 1 d PD E . Cl15 Cl 0.0669(11) 0.508(3) 0.7403(10) 0.244(9) Uiso 0.25 1 d PD E . O1S O 0.0519(6) 0.3431(16) 0.6959(6) 0.130(6) Uiso 0.50 1 d P . . O2S O 0.1193(14) 0.445(4) 0.7003(14) 0.130(6) Uiso 0.25 1 d P E . O3S O 0.0965(13) 0.404(3) 0.7278(13) 0.130(6) Uiso 0.25 1 d P E . 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 0.0420(5) 0.0417(5) 0.0586(6) 0.0037(4) 0.0179(4) 0.0012(4) Cu2 0.0436(5) 0.0341(4) 0.0449(5) 0.0020(4) 0.0097(4) 0.0050(4) Cu3 0.0522(6) 0.0409(5) 0.0651(6) 0.0057(4) 0.0256(5) 0.0021(4) P1 0.0389(10) 0.0292(9) 0.0426(10) -0.0013(7) 0.0126(8) 0.0008(7) P2 0.0413(10) 0.0313(9) 0.0415(10) 0.0021(7) 0.0119(8) 0.0021(7) P3 0.0457(10) 0.0343(9) 0.0412(10) 0.0057(8) 0.0154(8) 0.0057(8) P4 0.0455(11) 0.0402(10) 0.0477(11) 0.0046(8) 0.0181(9) 0.0079(8) P5 0.0437(11) 0.0446(11) 0.0641(13) 0.0079(10) 0.0229(9) 0.0031(9) P6 0.0468(11) 0.0429(11) 0.0626(13) -0.0009(9) 0.0215(10) -0.0045(9) S1 0.0439(10) 0.0489(10) 0.0423(10) -0.0069(8) 0.0083(8) 0.0054(8) S2 0.0468(10) 0.0458(10) 0.0467(10) -0.0051(8) 0.0077(8) -0.0003(8) O1 0.055(4) 0.153(7) 0.082(5) -0.046(5) 0.020(3) -0.038(4) O2 0.057(3) 0.065(4) 0.070(4) -0.003(3) 0.017(3) 0.011(3) C1 0.051(5) 0.051(5) 0.049(4) -0.014(4) 0.007(4) 0.001(4) C2 0.071(7) 0.157(11) 0.052(6) -0.004(6) 0.001(5) -0.006(7) C3 0.049(5) 0.059(5) 0.060(5) -0.001(4) 0.006(4) -0.002(4) C4 0.071(7) 0.186(15) 0.103(9) -0.042(9) -0.022(7) 0.009(8) C5 0.036(4) 0.030(3) 0.049(4) 0.002(3) 0.008(3) 0.001(3) C6 0.055(5) 0.045(4) 0.048(4) 0.007(3) 0.011(4) 0.016(4) C7 0.042(4) 0.052(5) 0.068(5) 0.003(4) 0.021(4) -0.004(4) C1A 0.042(4) 0.036(4) 0.049(4) 0.007(3) 0.016(3) 0.000(3) C2A 0.087(6) 0.041(4) 0.052(5) 0.002(4) 0.004(4) -0.008(4) C3A 0.085(7) 0.070(6) 0.051(5) 0.007(4) -0.013(5) -0.008(5) C4A 0.082(7) 0.062(6) 0.068(6) 0.022(5) -0.002(5) 0.005(5) C5A 0.117(8) 0.036(5) 0.076(7) 0.012(5) 0.022(6) 0.004(5) C6A 0.078(6) 0.038(4) 0.049(4) 0.004(4) 0.003(4) -0.011(4) C1B 0.055(4) 0.032(4) 0.044(4) 0.000(3) 0.015(3) -0.003(3) C2B 0.070(6) 0.045(5) 0.084(6) -0.009(4) 0.041(5) -0.006(4) C3B 0.116(9) 0.052(6) 0.110(9) -0.019(6) 0.079(8) -0.009(6) C4B 0.181(13) 0.051(6) 0.054(6) -0.006(5) 0.049(8) 0.010(7) C5B 0.169(12) 0.069(7) 0.053(6) -0.015(5) -0.009(7) 0.030(8) C6B 0.089(7) 0.051(5) 0.057(5) -0.005(4) 0.000(5) 0.012(5) C1C 0.059(5) 0.037(4) 0.049(4) 0.003(3) 0.022(4) -0.007(3) C2C 0.070(6) 0.065(5) 0.046(5) -0.005(4) 0.019(4) -0.015(4) C3C 0.112(9) 0.106(9) 0.048(5) -0.005(5) 0.009(6) -0.051(7) C4C 0.151(11) 0.062(6) 0.064(7) -0.025(5) 0.055(8) -0.035(7) C5C 0.119(10) 0.068(6) 0.083(7) -0.006(6) 0.055(7) 0.021(6) C6C 0.083(6) 0.058(5) 0.065(6) 0.002(4) 0.033(5) 0.019(5) C1D 0.045(4) 0.038(4) 0.055(5) -0.002(3) 0.021(4) 0.006(3) C2D 0.062(5) 0.044(4) 0.068(5) 0.011(4) 0.018(4) -0.004(4) C3D 0.073(6) 0.050(5) 0.117(9) 0.018(5) 0.037(6) -0.012(5) C4D 0.073(7) 0.062(6) 0.127(10) 0.000(6) 0.017(7) -0.028(5) C5D 0.072(6) 0.071(6) 0.098(8) -0.004(6) 0.002(6) -0.027(5) C6D 0.059(5) 0.054(5) 0.073(6) -0.001(4) 0.007(5) -0.009(4) C1E 0.053(4) 0.038(4) 0.043(4) 0.002(3) 0.019(3) 0.000(3) C2E 0.078(6) 0.045(5) 0.058(5) 0.003(4) 0.022(4) 0.004(4) C3E 0.107(8) 0.039(5) 0.086(7) 0.001(5) 0.029(6) -0.013(5) C4E 0.090(8) 0.060(6) 0.085(7) -0.017(5) 0.033(6) -0.027(5) C5E 0.072(6) 0.071(6) 0.056(5) -0.021(5) 0.010(4) -0.007(5) C6E 0.063(5) 0.043(4) 0.048(4) -0.006(3) 0.013(4) 0.003(4) C1F 0.064(5) 0.045(4) 0.038(4) 0.008(3) 0.015(4) 0.004(4) C2F 0.066(5) 0.072(6) 0.057(5) 0.015(4) 0.025(4) 0.010(5) C3F 0.108(9) 0.089(7) 0.053(6) 0.010(5) 0.036(6) 0.016(7) C4F 0.150(12) 0.099(9) 0.052(6) -0.003(6) 0.025(7) -0.008(8) C5F 0.117(11) 0.195(16) 0.062(7) 0.011(8) 0.001(7) -0.042(10) C6F 0.081(7) 0.145(11) 0.052(6) 0.008(6) 0.008(5) -0.028(7) C1G 0.047(4) 0.042(4) 0.054(4) 0.001(3) 0.021(4) 0.009(3) C2G 0.078(6) 0.047(5) 0.059(5) 0.009(4) 0.009(4) 0.007(4) C3G 0.085(7) 0.046(5) 0.085(7) -0.004(5) 0.015(6) -0.004(5) C4G 0.086(7) 0.080(7) 0.070(6) -0.010(5) 0.012(5) -0.017(6) C5G 0.086(7) 0.081(7) 0.075(7) 0.009(6) -0.002(6) -0.012(6) C6G 0.061(5) 0.059(5) 0.068(6) 0.016(4) 0.010(4) 0.006(4) C1H 0.048(5) 0.061(5) 0.053(5) 0.010(4) 0.020(4) 0.015(4) C2H 0.050(5) 0.070(6) 0.105(8) 0.012(6) 0.007(5) 0.009(5) C3H 0.055(6) 0.108(9) 0.098(8) 0.020(7) 0.006(5) 0.004(6) C4H 0.054(6) 0.118(10) 0.119(10) -0.003(8) 0.025(6) 0.021(7) C5H 0.097(9) 0.106(10) 0.144(12) -0.029(9) 0.025(9) 0.049(8) C6H 0.059(6) 0.098(8) 0.108(8) -0.033(7) 0.009(6) 0.025(6) C1I 0.050(5) 0.054(5) 0.071(6) 0.020(4) 0.025(4) 0.014(4) C2I 0.092(8) 0.112(9) 0.090(8) 0.007(7) 0.030(6) 0.042(7) C3I 0.120(12) 0.134(12) 0.144(13) 0.038(10) 0.074(10) 0.077(10) C4I 0.082(9) 0.134(13) 0.159(15) 0.072(11) 0.061(10) 0.051(9) C5I 0.054(7) 0.130(12) 0.160(14) 0.048(11) 0.011(8) 0.013(7) C6I 0.067(7) 0.089(8) 0.110(9) 0.010(7) 0.018(6) 0.017(6) C1J 0.052(5) 0.043(4) 0.061(5) 0.003(4) 0.026(4) 0.010(4) C2J 0.063(6) 0.065(6) 0.069(6) -0.002(5) 0.018(5) -0.006(5) C3J 0.075(7) 0.100(8) 0.072(7) -0.013(6) 0.007(5) -0.003(6) C4J 0.110(9) 0.088(8) 0.067(7) 0.015(6) 0.018(6) 0.017(7) C5J 0.114(9) 0.072(7) 0.080(7) 0.020(6) 0.028(7) -0.014(6) C6J 0.078(6) 0.061(6) 0.069(6) 0.012(5) 0.020(5) -0.015(5) C1K 0.055(5) 0.044(4) 0.071(5) 0.009(4) 0.022(4) 0.007(4) C2K 0.076(7) 0.065(6) 0.114(9) 0.028(6) 0.032(6) -0.001(5) C3K 0.106(10) 0.075(8) 0.137(11) 0.038(8) 0.059(9) 0.012(7) C4K 0.135(12) 0.086(9) 0.099(9) 0.031(7) 0.046(9) 0.013(8) C5K 0.115(9) 0.097(8) 0.067(7) 0.009(6) 0.012(6) 0.007(7) C6K 0.094(7) 0.060(6) 0.062(6) 0.005(5) 0.022(5) -0.002(5) P7 0.0536(13) 0.0765(16) 0.0500(12) -0.0043(11) 0.0074(10) -0.0077(11) F1 0.072(4) 0.240(9) 0.087(4) -0.041(5) 0.015(3) 0.027(5) F2 0.167(8) 0.102(5) 0.139(6) 0.011(5) -0.004(6) -0.042(5) F3 0.075(4) 0.220(9) 0.083(4) -0.023(5) 0.024(3) 0.022(5) F4 0.198(9) 0.086(5) 0.140(7) 0.012(5) -0.008(6) -0.049(5) F5 0.077(4) 0.166(6) 0.055(3) -0.001(4) -0.006(3) -0.003(4) F6 0.088(4) 0.139(6) 0.057(3) -0.002(3) -0.006(3) -0.004(4) C1S 0.156(13) 0.087(8) 0.082(8) -0.012(6) 0.025(8) 0.009(8) _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 P1 2.2445(19) . ? Cu1 P6 2.260(2) . ? Cu1 S2 2.370(2) . ? Cu1 S1 2.431(2) . ? Cu1 Cu2 2.7937(12) . ? Cu2 P3 2.2451(19) . ? Cu2 P2 2.2619(19) . ? Cu2 S1 2.351(2) . ? Cu2 S2 2.392(2) . ? Cu3 P4 2.235(2) . ? Cu3 P5 2.246(2) . ? Cu3 S1 2.291(2) . ? Cu3 O2 2.436(6) . ? P1 C1B 1.808(7) . ? P1 C1A 1.814(7) . ? P1 C5 1.831(7) . ? P2 C5 1.817(7) . ? P2 C1C 1.820(7) . ? P2 C1D 1.823(8) . ? P3 C1F 1.814(7) . ? P3 C1E 1.818(8) . ? P3 C6 1.836(7) . ? P4 C1G 1.797(8) . ? P4 C1H 1.821(8) . ? P4 C6 1.827(7) . ? P5 C1J 1.802(8) . ? P5 C1I 1.809(8) . ? P5 C7 1.831(8) . ? P6 C1K 1.792(8) . ? P6 C1L 1.806(10) . ? P6 C7 1.820(8) . ? S1 C1 1.753(8) . ? S2 C3 1.722(8) . ? O1 C1 1.170(9) . ? O2 C3 1.202(9) . ? C1 C2 1.467(12) . ? C3 C4 1.502(13) . ? C1A C2A 1.372(11) . ? C1A C6A 1.395(10) . ? C2A C3A 1.364(11) . ? C3A C4A 1.377(13) . ? C4A C5A 1.340(13) . ? C5A C6A 1.369(12) . ? C1B C6B 1.359(11) . ? C1B C2B 1.394(11) . ? C2B C3B 1.380(13) . ? C3B C4B 1.358(16) . ? C4B C5B 1.334(16) . ? C5B C6B 1.399(13) . ? C1C C2C 1.369(11) . ? C1C C6C 1.375(11) . ? C2C C3C 1.380(12) . ? C3C C4C 1.386(16) . ? C4C C5C 1.346(16) . ? C5C C6C 1.371(13) . ? C1D C6D 1.365(11) . ? C1D C2D 1.382(10) . ? C2D C3D 1.387(12) . ? C3D C4D 1.373(15) . ? C4D C5D 1.334(14) . ? C5D C6D 1.392(12) . ? C1E C6E 1.355(11) . ? C1E C2E 1.393(10) . ? C2E C3E 1.358(13) . ? C3E C4E 1.350(14) . ? C4E C5E 1.368(13) . ? C5E C6E 1.373(11) . ? C1F C6F 1.329(12) . ? C1F C2F 1.382(11) . ? C2F C3F 1.354(12) . ? C3F C4F 1.339(15) . ? C4F C5F 1.396(17) . ? C5F C6F 1.353(14) . ? C1G C6G 1.373(11) . ? C1G C2G 1.383(11) . ? C2G C3G 1.365(12) . ? C3G C4G 1.347(13) . ? C4G C5G 1.356(14) . ? C5G C6G 1.380(13) . ? C1H C6H 1.349(13) . ? C1H C2H 1.359(12) . ? C2H C3H 1.373(13) . ? C3H C4H 1.360(16) . ? C4H C5H 1.340(17) . ? C5H C6H 1.399(14) . ? C1I C6I 1.341(14) . ? C1I C2I 1.372(14) . ? C2I C3I 1.392(16) . ? C3I C4I 1.37(2) . ? C4I C5I 1.28(2) . ? C5I C6I 1.411(15) . ? C1J C2J 1.357(12) . ? C1J C6J 1.369(11) . ? C2J C3J 1.387(13) . ? C3J C4J 1.347(15) . ? C4J C5J 1.367(15) . ? C5J C6J 1.358(13) . ? C1K C6K 1.351(12) . ? C1K C2K 1.384(12) . ? C2K C3K 1.370(15) . ? C3K C4K 1.377(17) . ? C4K C5K 1.363(16) . ? C5K C6K 1.365(13) . ? C1L C2L 1.350(14) . ? C1L C6L 1.357(17) . ? C2L C3L 1.403(17) . ? C3L C4L 1.31(2) . ? C4L C5L 1.36(3) . ? C5L C6L 1.47(3) . ? P7 F4 1.538(6) . ? P7 F1 1.546(5) . ? P7 F3 1.555(5) . ? P7 F5 1.560(5) . ? P7 F2 1.562(6) . ? P7 F6 1.564(5) . ? C1S Cl3 1.675(10) . ? C1S Cl2 1.751(10) . ? C1S Cl1 1.780(11) . ? C2S Cl6 1.38(3) 2 ? C2S C2S 1.46(8) 2 ? C2S Cl6 1.77(2) . ? C2S Cl4 1.78(2) 2 ? C2S Cl4 1.78(2) . ? C2S Cl5 1.79(2) . ? C2S Cl5 2.05(3) 2 ? Cl4 Cl6 0.985(17) 2 ? Cl4 C2S 1.78(2) 2 ? Cl5 Cl5 1.50(2) 2 ? Cl5 Cl6 1.865(16) 2 ? Cl5 C2S 2.05(3) 2 ? Cl6 Cl4 0.985(17) 2 ? Cl6 C2S 1.38(3) 2 ? Cl6 Cl5 1.865(16) 2 ? C3S O1S 1.12(4) . ? C3S Cl14 1.21(5) . ? C3S Cl8 1.77(2) . ? C3S Cl7 1.77(2) . ? C3S Cl9 1.78(2) . ? Cl7 Cl14 1.06(3) . ? Cl7 C5S 2.02(5) . ? Cl8 Cl15 1.35(4) . ? Cl8 O1S 1.75(3) . ? Cl8 C5S 1.80(11) . ? Cl8 Cl14 1.87(4) . ? Cl8 O3S 1.99(5) . ? Cl9 O1S 1.01(3) . ? Cl9 Cl13 2.41(5) . ? C4S Cl13 0.54(4) . ? C4S O2S 1.20(6) . ? C4S C5S 1.54(7) . ? C4S Cl12 1.77(2) . ? C4S Cl11 1.77(2) . ? C4S Cl10 1.77(2) . ? C4S Cl15 2.23(5) . ? Cl10 O1S 1.40(3) . ? Cl10 Cl13 1.53(4) . ? Cl10 O3S 1.67(5) . ? Cl11 O2S 0.66(5) . ? Cl11 C5S 1.26(6) . ? Cl11 Cl13 1.53(4) . ? Cl11 O3S 1.92(5) . ? Cl11 Cl14 2.01(4) . ? Cl12 Cl15 0.57(5) . ? Cl12 O3S 1.42(5) . ? Cl12 C5S 1.59(8) . ? Cl12 Cl13 2.20(4) . ? C5S O2S 1.16(6) . ? C5S O3S 1.43(9) . ? C5S Cl13 1.66(6) . ? C5S Cl15 1.66(6) . ? C5S Cl14 1.66(6) . ? Cl13 O3S 0.82(5) . ? Cl13 O2S 1.06(5) . ? Cl14 O1S 2.03(4) . ? Cl15 O3S 1.91(5) . ? O2S O3S 1.43(6) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Cu1 P6 126.62(8) . . ? P1 Cu1 S2 108.54(7) . . ? P6 Cu1 S2 106.30(8) . . ? P1 Cu1 S1 104.85(7) . . ? P6 Cu1 S1 107.87(8) . . ? S2 Cu1 S1 99.37(7) . . ? P1 Cu1 Cu2 92.62(5) . . ? P6 Cu1 Cu2 140.74(7) . . ? S2 Cu1 Cu2 54.44(5) . . ? S1 Cu1 Cu2 52.92(5) . . ? P3 Cu2 P2 119.06(7) . . ? P3 Cu2 S1 113.04(7) . . ? P2 Cu2 S1 109.53(7) . . ? P3 Cu2 S2 106.70(8) . . ? P2 Cu2 S2 105.52(7) . . ? S1 Cu2 S2 101.08(7) . . ? P3 Cu2 Cu1 146.51(6) . . ? P2 Cu2 Cu1 93.75(5) . . ? S1 Cu2 Cu1 55.61(5) . . ? S2 Cu2 Cu1 53.72(5) . . ? P4 Cu3 P5 134.35(8) . . ? P4 Cu3 S1 114.21(8) . . ? P5 Cu3 S1 111.16(8) . . ? P4 Cu3 O2 89.27(15) . . ? P5 Cu3 O2 85.89(15) . . ? S1 Cu3 O2 102.39(14) . . ? C1B P1 C1A 105.1(3) . . ? C1B P1 C5 103.8(3) . . ? C1A P1 C5 101.0(3) . . ? C1B P1 Cu1 118.0(3) . . ? C1A P1 Cu1 114.6(2) . . ? C5 P1 Cu1 112.4(2) . . ? C5 P2 C1C 105.0(3) . . ? C5 P2 C1D 102.1(3) . . ? C1C P2 C1D 100.7(3) . . ? C5 P2 Cu2 109.4(2) . . ? C1C P2 Cu2 117.5(3) . . ? C1D P2 Cu2 120.1(2) . . ? C1F P3 C1E 103.5(3) . . ? C1F P3 C6 101.6(3) . . ? C1E P3 C6 103.2(3) . . ? C1F P3 Cu2 108.4(2) . . ? C1E P3 Cu2 116.6(3) . . ? C6 P3 Cu2 121.2(2) . . ? C1G P4 C1H 104.6(4) . . ? C1G P4 C6 105.5(4) . . ? C1H P4 C6 99.5(3) . . ? C1G P4 Cu3 117.4(3) . . ? C1H P4 Cu3 117.0(3) . . ? C6 P4 Cu3 110.9(3) . . ? C1J P5 C1I 103.1(4) . . ? C1J P5 C7 104.7(4) . . ? C1I P5 C7 103.1(4) . . ? C1J P5 Cu3 118.5(3) . . ? C1I P5 Cu3 113.2(3) . . ? C7 P5 Cu3 112.7(2) . . ? C1K P6 C1L 100.8(4) . . ? C1K P6 C7 104.1(4) . . ? C1L P6 C7 102.7(4) . . ? C1K P6 Cu1 118.3(3) . . ? C1L P6 Cu1 109.0(3) . . ? C7 P6 Cu1 119.5(3) . . ? C1 S1 Cu3 129.3(3) . . ? C1 S1 Cu2 112.1(3) . . ? Cu3 S1 Cu2 96.36(8) . . ? C1 S1 Cu1 127.2(3) . . ? Cu3 S1 Cu1 100.85(8) . . ? Cu2 S1 Cu1 71.47(6) . . ? C3 S2 Cu1 106.1(3) . . ? C3 S2 Cu2 106.2(3) . . ? Cu1 S2 Cu2 71.84(6) . . ? C3 O2 Cu3 137.6(6) . . ? O1 C1 C2 120.1(8) . . ? O1 C1 S1 122.6(7) . . ? C2 C1 S1 117.3(7) . . ? O2 C3 C4 119.1(9) . . ? O2 C3 S2 125.6(7) . . ? C4 C3 S2 115.3(7) . . ? P2 C5 P1 113.4(4) . . ? P4 C6 P3 116.3(4) . . ? P6 C7 P5 118.0(4) . . ? C2A C1A C6A 118.2(7) . . ? C2A C1A P1 121.4(6) . . ? C6A C1A P1 120.3(6) . . ? C3A C2A C1A 121.5(8) . . ? C2A C3A C4A 119.4(9) . . ? C5A C4A C3A 120.0(8) . . ? C4A C5A C6A 121.5(8) . . ? C5A C6A C1A 119.4(8) . . ? C6B C1B C2B 120.0(8) . . ? C6B C1B P1 119.9(6) . . ? C2B C1B P1 120.1(6) . . ? C3B C2B C1B 118.3(10) . . ? C4B C3B C2B 121.4(10) . . ? C5B C4B C3B 120.1(10) . . ? C4B C5B C6B 120.6(11) . . ? C1B C6B C5B 119.6(10) . . ? C2C C1C C6C 120.7(8) . . ? C2C C1C P2 118.6(6) . . ? C6C C1C P2 120.4(7) . . ? C1C C2C C3C 119.6(9) . . ? C2C C3C C4C 119.6(11) . . ? C5C C4C C3C 119.5(9) . . ? C4C C5C C6C 121.9(10) . . ? C5C C6C C1C 118.6(10) . . ? C6D C1D C2D 118.4(8) . . ? C6D C1D P2 123.2(6) . . ? C2D C1D P2 118.4(6) . . ? C1D C2D C3D 120.7(9) . . ? C4D C3D C2D 118.7(9) . . ? C5D C4D C3D 121.5(9) . . ? C4D C5D C6D 119.6(10) . . ? C1D C6D C5D 121.0(9) . . ? C6E C1E C2E 119.4(8) . . ? C6E C1E P3 118.7(6) . . ? C2E C1E P3 121.9(6) . . ? C3E C2E C1E 120.2(9) . . ? C4E C3E C2E 120.4(9) . . ? C3E C4E C5E 119.5(9) . . ? C4E C5E C6E 121.1(9) . . ? C1E C6E C5E 119.3(8) . . ? C6F C1F C2F 117.7(8) . . ? C6F C1F P3 122.1(6) . . ? C2F C1F P3 119.6(7) . . ? C3F C2F C1F 121.6(10) . . ? C4F C3F C2F 120.1(10) . . ? C3F C4F C5F 118.9(10) . . ? C6F C5F C4F 119.6(12) . . ? C1F C6F C5F 122.1(10) . . ? C6G C1G C2G 118.5(8) . . ? C6G C1G P4 117.8(6) . . ? C2G C1G P4 123.6(6) . . ? C3G C2G C1G 119.9(8) . . ? C4G C3G C2G 120.9(9) . . ? C3G C4G C5G 120.6(10) . . ? C4G C5G C6G 119.4(10) . . ? C1G C6G C5G 120.6(9) . . ? C6H C1H C2H 119.1(8) . . ? C6H C1H P4 124.3(7) . . ? C2H C1H P4 116.5(7) . . ? C1H C2H C3H 120.1(10) . . ? C4H C3H C2H 120.9(11) . . ? C5H C4H C3H 119.5(10) . . ? C4H C5H C6H 119.8(11) . . ? C1H C6H C5H 120.7(11) . . ? C6I C1I C2I 118.3(9) . . ? C6I C1I P5 124.7(8) . . ? C2I C1I P5 116.9(8) . . ? C1I C2I C3I 120.8(13) . . ? C4I C3I C2I 119.6(14) . . ? C5I C4I C3I 118.6(13) . . ? C4I C5I C6I 123.8(15) . . ? C1I C6I C5I 118.8(12) . . ? C2J C1J C6J 119.8(8) . . ? C2J C1J P5 118.6(6) . . ? C6J C1J P5 121.6(7) . . ? C1J C2J C3J 119.7(9) . . ? C4J C3J C2J 121.1(10) . . ? C3J C4J C5J 118.0(10) . . ? C6J C5J C4J 122.2(10) . . ? C5J C6J C1J 119.2(10) . . ? C6K C1K C2K 117.7(9) . . ? C6K C1K P6 119.9(7) . . ? C2K C1K P6 122.4(8) . . ? C3K C2K C1K 121.7(11) . . ? C2K C3K C4K 118.7(12) . . ? C5K C4K C3K 119.9(12) . . ? C4K C5K C6K 120.0(12) . . ? C1K C6K C5K 121.9(10) . . ? C2L C1L C6L 120.0(12) . . ? C2L C1L P6 116.7(8) . . ? C6L C1L P6 123.2(10) . . ? C1L C2L C3L 121.5(12) . . ? C4L C3L C2L 117.8(17) . . ? C3L C4L C5L 126(2) . . ? C4L C5L C6L 115(2) . . ? C1L C6L C5L 119.5(17) . . ? F4 P7 F1 90.3(4) . . ? F4 P7 F3 90.6(4) . . ? F1 P7 F3 179.0(5) . . ? F4 P7 F5 90.4(4) . . ? F1 P7 F5 89.4(3) . . ? F3 P7 F5 90.3(3) . . ? F4 P7 F2 178.7(5) . . ? F1 P7 F2 91.0(4) . . ? F3 P7 F2 88.0(4) . . ? F5 P7 F2 89.7(4) . . ? F4 P7 F6 89.9(4) . . ? F1 P7 F6 90.5(3) . . ? F3 P7 F6 89.8(3) . . ? F5 P7 F6 179.7(4) . . ? F2 P7 F6 90.0(4) . . ? Cl3 C1S Cl2 112.5(7) . . ? Cl3 C1S Cl1 107.9(7) . . ? Cl2 C1S Cl1 101.8(6) . . ? Cl6 C2S C2S 77(2) 2 2 ? Cl6 C2S Cl6 126(3) 2 . ? C2S C2S Cl6 49.4(12) 2 . ? Cl6 C2S Cl4 123(2) 2 2 ? C2S C2S Cl4 65.8(13) 2 2 ? Cl6 C2S Cl4 32.2(7) . 2 ? Cl6 C2S Cl4 33.4(8) 2 . ? C2S C2S Cl4 65.6(18) 2 . ? Cl6 C2S Cl4 103.4(17) . . ? Cl4 C2S Cl4 91.0(13) 2 . ? Cl6 C2S Cl5 70.6(12) 2 . ? C2S C2S Cl5 77.1(15) 2 . ? Cl6 C2S Cl5 101.6(16) . . ? Cl4 C2S Cl5 133(2) 2 . ? Cl4 C2S Cl5 98.7(15) . . ? Cl6 C2S Cl5 106(2) 2 2 ? C2S C2S Cl5 58.7(9) 2 2 ? Cl6 C2S Cl5 57.9(10) . 2 ? Cl4 C2S Cl5 90.1(12) 2 2 ? Cl4 C2S Cl5 118(2) . 2 ? Cl5 C2S Cl5 45.3(9) . 2 ? Cl6 Cl4 C2S 73.6(12) 2 2 ? Cl6 Cl4 C2S 50.5(13) 2 . ? C2S Cl4 C2S 49(2) 2 . ? Cl5 Cl5 C2S 76.3(8) 2 . ? Cl5 Cl5 Cl6 110.1(6) 2 2 ? C2S Cl5 Cl6 44.3(8) . 2 ? Cl5 Cl5 C2S 58.4(6) 2 2 ? C2S Cl5 C2S 44(2) . 2 ? Cl6 Cl5 C2S 53.7(5) 2 2 ? Cl4 Cl6 C2S 96.2(17) 2 2 ? Cl4 Cl6 C2S 74.2(14) 2 . ? C2S Cl6 C2S 54(3) 2 . ? Cl4 Cl6 Cl5 142.3(16) 2 2 ? C2S Cl6 Cl5 65.1(10) 2 2 ? C2S Cl6 Cl5 68.4(9) . 2 ? O1S C3S Cl14 121(5) . . ? O1S C3S Cl8 70(2) . . ? Cl14 C3S Cl8 75(2) . . ? O1S C3S Cl7 113(4) . . ? Cl14 C3S Cl7 35.5(17) . . ? Cl8 C3S Cl7 103.2(19) . . ? O1S C3S Cl9 31.5(15) . . ? Cl14 C3S Cl9 126(4) . . ? Cl8 C3S Cl9 101.2(19) . . ? Cl7 C3S Cl9 99.9(18) . . ? Cl14 Cl7 C3S 42(2) . . ? Cl14 Cl7 C5S 55(3) . . ? C3S Cl7 C5S 77(4) . . ? Cl15 Cl8 O1S 132(3) . . ? Cl15 Cl8 C3S 145(3) . . ? O1S Cl8 C3S 37.1(13) . . ? Cl15 Cl8 C5S 62(2) . . ? O1S Cl8 C5S 88(3) . . ? C3S Cl8 C5S 83(2) . . ? Cl15 Cl8 Cl14 111(2) . . ? O1S Cl8 Cl14 68.3(14) . . ? C3S Cl8 Cl14 38.8(15) . . ? C5S Cl8 Cl14 54.0(11) . . ? Cl15 Cl8 O3S 67(2) . . ? O1S Cl8 O3S 65.6(17) . . ? C3S Cl8 O3S 88(2) . . ? C5S Cl8 O3S 44(2) . . ? Cl14 Cl8 O3S 82.4(18) . . ? O1S Cl9 C3S 35.5(19) . . ? O1S Cl9 Cl13 69(2) . . ? C3S Cl9 Cl13 81.1(18) . . ? Cl13 C4S O2S 62(5) . . ? Cl13 C4S C5S 92(6) . . ? O2S C4S C5S 48(4) . . ? Cl13 C4S Cl12 138(8) . . ? O2S C4S Cl12 103(4) . . ? C5S C4S Cl12 57(3) . . ? Cl13 C4S Cl11 56(5) . . ? O2S C4S Cl11 13(3) . . ? C5S C4S Cl11 44(3) . . ? Cl12 C4S Cl11 100.8(19) . . ? Cl13 C4S Cl10 55(5) . . ? O2S C4S Cl10 110(4) . . ? C5S C4S Cl10 107(5) . . ? Cl12 C4S Cl10 104(2) . . ? Cl11 C4S Cl10 98.4(18) . . ? Cl13 C4S Cl15 135(8) . . ? O2S C4S Cl15 93(3) . . ? C5S C4S Cl15 48(2) . . ? Cl12 C4S Cl15 9.8(16) . . ? Cl11 C4S Cl15 92(2) . . ? Cl10 C4S Cl15 110(3) . . ? O1S Cl10 Cl13 100(2) . . ? O1S Cl10 O3S 82(2) . . ? Cl13 Cl10 O3S 29.2(18) . . ? O1S Cl10 C4S 95(2) . . ? Cl13 Cl10 C4S 16.8(15) . . ? O3S Cl10 C4S 15(2) . . ? O2S Cl11 C5S 66(6) . . ? O2S Cl11 Cl13 34(5) . . ? C5S Cl11 Cl13 72(4) . . ? O2S Cl11 C4S 24(6) . . ? C5S Cl11 C4S 58(3) . . ? Cl13 Cl11 C4S 16.9(16) . . ? O2S Cl11 O3S 34(5) . . ? C5S Cl11 O3S 48(4) . . ? Cl13 Cl11 O3S 24.2(18) . . ? C4S Cl11 O3S 13(2) . . ? O2S Cl11 Cl14 113(6) . . ? C5S Cl11 Cl14 56(3) . . ? Cl13 Cl11 Cl14 95(2) . . ? C4S Cl11 Cl14 93.4(19) . . ? O3S Cl11 Cl14 80.5(19) . . ? Cl15 Cl12 O3S 143(6) . . ? Cl15 Cl12 C5S 87(5) . . ? O3S Cl12 C5S 56(3) . . ? Cl15 Cl12 C4S 138(6) . . ? O3S Cl12 C4S 10(3) . . ? C5S Cl12 C4S 54(2) . . ? Cl15 Cl12 Cl13 135(6) . . ? O3S Cl12 Cl13 8(3) . . ? C5S Cl12 Cl13 49(2) . . ? C4S Cl12 Cl13 9.4(18) . . ? O2S C5S Cl11 31(3) . . ? O2S C5S O3S 66(4) . . ? Cl11 C5S O3S 91(3) . . ? O2S C5S C4S 50(3) . . ? Cl11 C5S C4S 78(2) . . ? O3S C5S C4S 17(2) . . ? O2S C5S Cl12 117(5) . . ? Cl11 C5S Cl12 146(5) . . ? O3S C5S Cl12 56(4) . . ? C4S C5S Cl12 69(3) . . ? O2S C5S Cl13 39(3) . . ? Cl11 C5S Cl13 62(2) . . ? O3S C5S Cl13 30(2) . . ? C4S C5S Cl13 19.0(18) . . ? Cl12 C5S Cl13 85(5) . . ? O2S C5S Cl15 133(4) . . ? Cl11 C5S Cl15 164(2) . . ? O3S C5S Cl15 76(4) . . ? C4S C5S Cl15 88(4) . . ? Cl12 C5S Cl15 20.1(18) . . ? Cl13 C5S Cl15 105(5) . . ? O2S C5S Cl14 111(4) . . ? Cl11 C5S Cl14 86(2) . . ? O3S C5S Cl14 110(8) . . ? C4S C5S Cl14 119(7) . . ? Cl12 C5S Cl14 110(7) . . ? Cl13 C5S Cl14 105(5) . . ? Cl15 C5S Cl14 107(5) . . ? O2S C5S Cl8 137(9) . . ? Cl11 C5S Cl8 140(7) . . ? O3S C5S Cl8 75(6) . . ? C4S C5S Cl8 92(6) . . ? Cl12 C5S Cl8 45(3) . . ? Cl13 C5S Cl8 98(7) . . ? Cl15 C5S Cl8 46(3) . . ? Cl14 C5S Cl8 65(4) . . ? O2S C5S Cl7 81(3) . . ? Cl11 C5S Cl7 54.3(19) . . ? O3S C5S Cl7 107(5) . . ? C4S C5S Cl7 106(4) . . ? Cl12 C5S Cl7 136(8) . . ? Cl13 C5S Cl7 87(2) . . ? Cl15 C5S Cl7 138(6) . . ? Cl14 C5S Cl7 31.5(13) . . ? Cl8 C5S Cl7 93(4) . . ? C4S Cl13 O3S 31(7) . . ? C4S Cl13 O2S 91(6) . . ? O3S Cl13 O2S 98(6) . . ? C4S Cl13 Cl10 109(6) . . ? O3S Cl13 Cl10 85(6) . . ? O2S Cl13 Cl10 142(4) . . ? C4S Cl13 Cl11 107(6) . . ? O3S Cl13 Cl11 106(6) . . ? O2S Cl13 Cl11 21(3) . . ? Cl10 Cl13 Cl11 123(3) . . ? C4S Cl13 C5S 69(6) . . ? O3S Cl13 C5S 60(5) . . ? O2S Cl13 C5S 44(5) . . ? Cl10 Cl13 C5S 114(5) . . ? Cl11 Cl13 C5S 46(3) . . ? C4S Cl13 Cl12 32(6) . . ? O3S Cl13 Cl12 14(5) . . ? O2S Cl13 Cl12 85(4) . . ? Cl10 Cl13 Cl12 95(2) . . ? Cl11 Cl13 Cl12 92.1(19) . . ? C5S Cl13 Cl12 46(3) . . ? C4S Cl13 Cl9 114(6) . . ? O3S Cl13 Cl9 85(5) . . ? O2S Cl13 Cl9 123(4) . . ? Cl10 Cl13 Cl9 19.2(12) . . ? Cl11 Cl13 Cl9 104(2) . . ? C5S Cl13 Cl9 98(4) . . ? Cl12 Cl13 Cl9 91.5(18) . . ? Cl7 Cl14 C3S 103(3) . . ? Cl7 Cl14 C5S 93(3) . . ? C3S Cl14 C5S 110(5) . . ? Cl7 Cl14 Cl8 142(3) . . ? C3S Cl14 Cl8 66.2(19) . . ? C5S Cl14 Cl8 61(4) . . ? Cl7 Cl14 Cl11 55(2) . . ? C3S Cl14 Cl11 115(3) . . ? C5S Cl14 Cl11 39(2) . . ? Cl8 Cl14 Cl11 95.6(18) . . ? Cl7 Cl14 O1S 99(3) . . ? C3S Cl14 O1S 28(3) . . ? C5S Cl14 O1S 82(4) . . ? Cl8 Cl14 O1S 53.0(12) . . ? Cl11 Cl14 O1S 90.3(15) . . ? Cl12 Cl15 Cl8 75(6) . . ? Cl12 Cl15 C5S 73(5) . . ? Cl8 Cl15 C5S 72(4) . . ? Cl12 Cl15 O3S 26(5) . . ? Cl8 Cl15 O3S 73(2) . . ? C5S Cl15 O3S 46(3) . . ? Cl12 Cl15 C4S 32(5) . . ? Cl8 Cl15 C4S 81(2) . . ? C5S Cl15 C4S 44(2) . . ? O3S Cl15 C4S 8.8(18) . . ? Cl9 O1S C3S 113(3) . . ? Cl9 O1S Cl10 51(2) . . ? C3S O1S Cl10 134(3) . . ? Cl9 O1S Cl8 167(3) . . ? C3S O1S Cl8 72.5(17) . . ? Cl10 O1S Cl8 117(2) . . ? Cl9 O1S Cl14 120(2) . . ? C3S O1S Cl14 31(3) . . ? Cl10 O1S Cl14 112.0(18) . . ? Cl8 O1S Cl14 58.7(12) . . ? Cl11 O2S Cl13 125(8) . . ? Cl11 O2S C5S 83(7) . . ? Cl13 O2S C5S 97(7) . . ? Cl11 O2S C4S 144(8) . . ? Cl13 O2S C4S 27(3) . . ? C5S O2S C4S 82(6) . . ? Cl11 O2S O3S 131(7) . . ? Cl13 O2S O3S 34(3) . . ? C5S O2S O3S 66(6) . . ? C4S O2S O3S 17(3) . . ? Cl13 O3S Cl12 158(7) . . ? Cl13 O3S C5S 91(5) . . ? Cl12 O3S C5S 68(3) . . ? Cl13 O3S O2S 47(4) . . ? Cl12 O3S O2S 111(5) . . ? C5S O3S O2S 48(3) . . ? Cl13 O3S Cl10 66(5) . . ? Cl12 O3S Cl10 129(4) . . ? C5S O3S Cl10 119(4) . . ? O2S O3S Cl10 104(4) . . ? Cl13 O3S Cl15 148(6) . . ? Cl12 O3S Cl15 10(2) . . ? C5S O3S Cl15 58(3) . . ? O2S O3S Cl15 101(4) . . ? Cl10 O3S Cl15 133(3) . . ? Cl13 O3S Cl11 50(4) . . ? Cl12 O3S Cl11 108(3) . . ? C5S O3S Cl11 41(2) . . ? O2S O3S Cl11 15(2) . . ? Cl10 O3S Cl11 96(2) . . ? Cl15 O3S Cl11 98(3) . . ? Cl13 O3S Cl8 133(5) . . ? Cl12 O3S Cl8 41(2) . . ? C5S O3S Cl8 61(5) . . ? O2S O3S Cl8 107(4) . . ? Cl10 O3S Cl8 94(3) . . ? Cl15 O3S Cl8 40.4(16) . . ? Cl11 O3S Cl8 95(2) . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 1.206 _refine_diff_density_min -1.066 _refine_diff_density_rms 0.103 #=====END ################################################### data_compound2 # data_tcd19 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C91 H78 Cl7 Cu3 O6 P6 S2' _chemical_formula_weight 1956.24 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cl' 'Cl' 0.1484 0.1585 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.9558(1) _cell_length_b 15.9713(2) _cell_length_c 20.6451(3) _cell_angle_alpha 82.647(1) _cell_angle_beta 85.295(1) _cell_angle_gamma 83.440(1) _cell_volume 4523.33(9) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8085 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'blocks, cut' _exptl_crystal_colour yellow _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.436 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2000 _exptl_absorpt_coefficient_mu 1.110 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6574 _exptl_absorpt_correction_T_max 0.8085 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 22244 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0607 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.72 _diffrn_reflns_theta_max 25.00 _reflns_number_total 14871 _reflns_number_gt 10252 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0772P)^2^+15.3962P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00046(19) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 14871 _refine_ls_number_parameters 1000 _refine_ls_number_restraints 142 _refine_ls_R_factor_all 0.1179 _refine_ls_R_factor_gt 0.0784 _refine_ls_wR_factor_ref 0.2023 _refine_ls_wR_factor_gt 0.1771 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.105 _refine_ls_shift/su_max 0.003 _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 0.29496(6) 0.74151(5) 0.32070(4) 0.0471(2) Uani 1 1 d . . . Cu2 Cu 0.20069(6) 0.62748(5) 0.23635(4) 0.0496(2) Uani 1 1 d . . . Cu3 Cu 0.39172(7) 0.74639(6) 0.18576(4) 0.0533(3) Uani 1 1 d . . . P1 P 0.20160(13) 0.68059(11) 0.40583(8) 0.0438(4) Uani 1 1 d . . . P2 P 0.09656(14) 0.58511(11) 0.31777(9) 0.0457(4) Uani 1 1 d . . . P3 P 0.20198(14) 0.59687(11) 0.13231(9) 0.0465(4) Uani 1 1 d . . . P4 P 0.39878(13) 0.67612(12) 0.09681(9) 0.0460(4) Uani 1 1 d . . . P5 P 0.45408(14) 0.86863(11) 0.19489(9) 0.0452(4) Uani 1 1 d . . . P6 P 0.37068(13) 0.85723(11) 0.33773(8) 0.0437(4) Uani 1 1 d . . . S1 S 0.21047(13) 0.77321(11) 0.22345(9) 0.0507(4) Uani 1 1 d . . . S2 S 0.44184(13) 0.66204(11) 0.28125(9) 0.0492(4) Uani 1 1 d . . . O1 O 0.0595(4) 0.8257(4) 0.2977(3) 0.0854(19) Uani 1 1 d . . . O2 O 0.3388(4) 0.5488(3) 0.2495(3) 0.0593(13) Uani 1 1 d . . . C1 C 0.0998(6) 0.8317(5) 0.2429(4) 0.062(2) Uani 1 1 d . . . C2 C 0.0543(7) 0.8937(5) 0.1905(4) 0.066(2) Uani 1 1 d . . . C3 C 0.0894(8) 0.8978(7) 0.1261(5) 0.092(3) Uani 1 1 d . . . H3 H 0.1417 0.8609 0.1129 0.110 Uiso 1 1 calc R . . C4 C 0.0438(13) 0.9595(9) 0.0809(6) 0.136(5) Uani 1 1 d . . . H4 H 0.0676 0.9645 0.0373 0.163 Uiso 1 1 calc R . . C5 C -0.0350(14) 1.0126(8) 0.0995(9) 0.138(6) Uani 1 1 d . . . H5 H -0.0650 1.0531 0.0690 0.166 Uiso 1 1 calc R . . C6 C -0.0665(11) 1.0050(9) 0.1602(9) 0.146(6) Uani 1 1 d . . . H6 H -0.1215 1.0393 0.1728 0.175 Uiso 1 1 calc R . . C7 C -0.0214(9) 0.9475(7) 0.2077(6) 0.117(4) Uani 1 1 d . . . H7 H -0.0439 0.9466 0.2514 0.140 Uiso 1 1 calc R . . C8 C 0.4145(5) 0.5610(5) 0.2717(3) 0.0494(17) Uani 1 1 d . . . C9 C 0.4858(6) 0.4867(5) 0.2912(4) 0.0547(19) Uani 1 1 d . . . C10 C 0.4665(7) 0.4081(5) 0.2781(5) 0.074(2) Uani 1 1 d . . . H10 H 0.4109 0.4028 0.2577 0.089 Uiso 1 1 calc R . . C11 C 0.5296(9) 0.3370(6) 0.2954(6) 0.100(3) Uani 1 1 d . . . H11 H 0.5173 0.2843 0.2853 0.120 Uiso 1 1 calc R . . C12 C 0.6085(10) 0.3438(8) 0.3266(7) 0.119(4) Uani 1 1 d . . . H12 H 0.6503 0.2957 0.3386 0.142 Uiso 1 1 calc R . . C13 C 0.6276(9) 0.4209(9) 0.3406(7) 0.127(5) Uani 1 1 d . . . H13 H 0.6813 0.4247 0.3635 0.152 Uiso 1 1 calc R . . C14 C 0.5681(7) 0.4936(6) 0.3212(5) 0.089(3) Uani 1 1 d . . . H14 H 0.5838 0.5465 0.3285 0.107 Uiso 1 1 calc R . . C15 C 0.0856(5) 0.6521(4) 0.3836(3) 0.0475(17) Uani 1 1 d . . . H15A H 0.0536 0.6229 0.4220 0.057 Uiso 1 1 calc R . . H15B H 0.0447 0.7038 0.3705 0.057 Uiso 1 1 calc R . . C16 C 0.3246(5) 0.5890(4) 0.0919(3) 0.0492(17) Uani 1 1 d . . . H16A H 0.3191 0.5844 0.0460 0.059 Uiso 1 1 calc R . . H16B H 0.3595 0.5366 0.1105 0.059 Uiso 1 1 calc R . . C17 C 0.4776(5) 0.8718(4) 0.2801(3) 0.0486(17) Uani 1 1 d . . . H17A H 0.5003 0.9259 0.2841 0.058 Uiso 1 1 calc R . . H17B H 0.5289 0.8276 0.2922 0.058 Uiso 1 1 calc R . . C1A C 0.2502(5) 0.5855(4) 0.4562(3) 0.0499(17) Uani 1 1 d . . . C2A C 0.3435(6) 0.5519(5) 0.4436(4) 0.062(2) Uani 1 1 d . . . H2A H 0.3826 0.5787 0.4105 0.075 Uiso 1 1 calc R . . C3A C 0.3797(8) 0.4782(6) 0.4799(5) 0.086(3) Uani 1 1 d . . . H3A H 0.4426 0.4549 0.4701 0.104 Uiso 1 1 calc R . . C4A C 0.3252(8) 0.4393(6) 0.5296(5) 0.089(3) Uani 1 1 d . . . H4A H 0.3513 0.3908 0.5547 0.106 Uiso 1 1 calc R . . C5A C 0.2326(8) 0.4715(7) 0.5424(5) 0.110(4) Uani 1 1 d . . . H5A H 0.1942 0.4442 0.5757 0.132 Uiso 1 1 calc R . . C6A C 0.1952(7) 0.5444(6) 0.5064(4) 0.089(3) Uani 1 1 d . . . H6A H 0.1318 0.5664 0.5161 0.106 Uiso 1 1 calc R . . C1B C 0.1623(5) 0.7532(4) 0.4668(3) 0.0482(17) Uani 1 1 d . . . C2B C 0.0779(7) 0.8059(5) 0.4637(4) 0.065(2) Uani 1 1 d . . . H2B H 0.0355 0.8015 0.4321 0.078 Uiso 1 1 calc R . . C3B C 0.0551(8) 0.8657(6) 0.5069(5) 0.083(3) Uani 1 1 d . . . H3B H -0.0032 0.9002 0.5052 0.099 Uiso 1 1 calc R . . C4B C 0.1185(9) 0.8738(6) 0.5521(5) 0.087(3) Uani 1 1 d . . . H4B H 0.1035 0.9147 0.5807 0.105 Uiso 1 1 calc R . . C5B C 0.2028(8) 0.8234(7) 0.5557(5) 0.091(3) Uani 1 1 d . . . H5B H 0.2459 0.8294 0.5864 0.109 Uiso 1 1 calc R . . C6B C 0.2243(6) 0.7626(6) 0.5129(4) 0.073(2) Uani 1 1 d . . . H6B H 0.2820 0.7273 0.5157 0.088 Uiso 1 1 calc R . . C1C C 0.1120(6) 0.4777(4) 0.3590(4) 0.0536(18) Uani 1 1 d . . . C2C C 0.2024(7) 0.4327(5) 0.3565(4) 0.070(2) Uani 1 1 d . . . H2C H 0.2538 0.4572 0.3327 0.084 Uiso 1 1 calc R . . C3C C 0.2172(8) 0.3512(6) 0.3891(5) 0.087(3) Uani 1 1 d . . . H3C H 0.2785 0.3215 0.3877 0.104 Uiso 1 1 calc R . . C4C C 0.1411(9) 0.3145(6) 0.4235(5) 0.089(3) Uani 1 1 d . . . H4C H 0.1509 0.2598 0.4451 0.107 Uiso 1 1 calc R . . C5C C 0.0532(9) 0.3571(6) 0.4262(5) 0.102(4) Uani 1 1 d . . . H5C H 0.0021 0.3318 0.4497 0.122 Uiso 1 1 calc R . . C6C C 0.0370(7) 0.4389(5) 0.3942(5) 0.080(3) Uani 1 1 d . . . H6C H -0.0247 0.4678 0.3964 0.096 Uiso 1 1 calc R . . C1D C -0.0253(6) 0.5954(5) 0.2905(4) 0.0543(19) Uani 1 1 d . . . C2D C -0.0506(7) 0.5347(6) 0.2542(5) 0.082(3) Uani 1 1 d . . . H2D H -0.0075 0.4870 0.2484 0.099 Uiso 1 1 calc R . . C3D C -0.1393(9) 0.5441(8) 0.2265(6) 0.111(4) Uani 1 1 d . . . H3D H -0.1539 0.5042 0.2007 0.133 Uiso 1 1 calc R . . C4D C -0.2045(8) 0.6115(9) 0.2370(6) 0.107(4) Uani 1 1 d . . . H4D H -0.2650 0.6165 0.2203 0.128 Uiso 1 1 calc R . . C5D C -0.1814(8) 0.6704(8) 0.2714(6) 0.108(4) Uani 1 1 d . . . H5D H -0.2256 0.7174 0.2775 0.129 Uiso 1 1 calc R . . C6D C -0.0919(7) 0.6627(7) 0.2986(5) 0.083(3) Uani 1 1 d . . . H6D H -0.0777 0.7046 0.3227 0.100 Uiso 1 1 calc R . . C1E C 0.1654(5) 0.4925(4) 0.1259(4) 0.0502(17) Uani 1 1 d . . . C2E C 0.1932(8) 0.4269(5) 0.1712(5) 0.081(3) Uani 1 1 d . . . H2E H 0.2338 0.4360 0.2026 0.097 Uiso 1 1 calc R . . C3E C 0.1639(9) 0.3476(6) 0.1724(5) 0.097(3) Uani 1 1 d . . . H3E H 0.1840 0.3039 0.2041 0.117 Uiso 1 1 calc R . . C4E C 0.1047(8) 0.3341(7) 0.1261(6) 0.098(3) Uani 1 1 d . . . H4E H 0.0837 0.2808 0.1263 0.118 Uiso 1 1 calc R . . C5E C 0.0768(8) 0.3980(7) 0.0801(7) 0.106(4) Uani 1 1 d . . . H5E H 0.0369 0.3883 0.0484 0.127 Uiso 1 1 calc R . . C6E C 0.1066(7) 0.4772(6) 0.0794(5) 0.077(3) Uani 1 1 d . . . H6E H 0.0868 0.5207 0.0474 0.093 Uiso 1 1 calc R . . C1F C 0.1216(6) 0.6665(5) 0.0794(4) 0.0538(18) Uani 1 1 d . . . C2F C 0.0314(7) 0.6903(6) 0.1073(4) 0.082(3) Uani 1 1 d . . . H2F H 0.0163 0.6730 0.1513 0.099 Uiso 1 1 calc R . . C3F C -0.0363(8) 0.7392(8) 0.0708(6) 0.106(4) Uani 1 1 d . . . H3F H -0.0984 0.7518 0.0895 0.127 Uiso 1 1 calc R . . C4F C -0.0136(9) 0.7696(6) 0.0075(6) 0.090(3) Uani 1 1 d . . . H4F H -0.0595 0.8046 -0.0164 0.108 Uiso 1 1 calc R . . C5F C 0.0743(8) 0.7494(6) -0.0206(5) 0.080(3) Uani 1 1 d . . . H5F H 0.0896 0.7705 -0.0638 0.096 Uiso 1 1 calc R . . C6F C 0.1430(6) 0.6969(5) 0.0149(4) 0.066(2) Uani 1 1 d . . . H6F H 0.2038 0.6823 -0.0050 0.079 Uiso 1 1 calc R . . C1G C 0.3754(5) 0.7456(5) 0.0215(4) 0.0571(19) Uani 1 1 d . . . C2G C 0.3336(7) 0.8262(6) 0.0265(5) 0.080(3) Uani 1 1 d . . . H2G H 0.3224 0.8446 0.0677 0.095 Uiso 1 1 calc R . . C3G C 0.3075(8) 0.8813(8) -0.0279(7) 0.105(4) Uani 1 1 d . . . H3G H 0.2777 0.9356 -0.0237 0.127 Uiso 1 1 calc R . . C4G C 0.3266(9) 0.8540(10) -0.0879(7) 0.116(5) Uani 1 1 d . . . H4G H 0.3112 0.8909 -0.1251 0.140 Uiso 1 1 calc R . . C5G C 0.3673(9) 0.7745(10) -0.0946(5) 0.108(4) Uani 1 1 d . . . H5G H 0.3786 0.7569 -0.1360 0.129 Uiso 1 1 calc R . . C6G C 0.3929(7) 0.7182(7) -0.0389(4) 0.083(3) Uani 1 1 d . . . H6G H 0.4211 0.6633 -0.0432 0.099 Uiso 1 1 calc R . . C1H C 0.5205(6) 0.6238(5) 0.0823(4) 0.059(2) Uani 1 1 d . . . C2H C 0.5885(7) 0.6639(7) 0.0411(6) 0.101(3) Uani 1 1 d . . . H2H H 0.5713 0.7166 0.0179 0.121 Uiso 1 1 calc R . . C3H C 0.6824(9) 0.6260(11) 0.0344(8) 0.133(5) Uani 1 1 d . . . H3H H 0.7277 0.6537 0.0065 0.160 Uiso 1 1 calc R . . C4H C 0.7092(8) 0.5508(10) 0.0669(7) 0.113(4) Uani 1 1 d . . . H4H H 0.7725 0.5260 0.0617 0.136 Uiso 1 1 calc R . . C5H C 0.6446(8) 0.5110(8) 0.1073(6) 0.099(3) Uani 1 1 d . . . H5H H 0.6633 0.4584 0.1300 0.119 Uiso 1 1 calc R . . C6H C 0.5497(7) 0.5474(7) 0.1157(5) 0.083(3) Uani 1 1 d . . . H6H H 0.5058 0.5191 0.1444 0.100 Uiso 1 1 calc R . . C1I C 0.3939(6) 0.9733(4) 0.1697(3) 0.0503(18) Uani 1 1 d . . . C2I C 0.2969(6) 0.9843(5) 0.1634(4) 0.063(2) Uani 1 1 d . . . H2I H 0.2620 0.9374 0.1708 0.076 Uiso 1 1 calc R . . C3I C 0.2494(7) 1.0628(6) 0.1463(5) 0.080(3) Uani 1 1 d . . . H3I H 0.1830 1.0685 0.1421 0.096 Uiso 1 1 calc R . . C4I C 0.2984(8) 1.1323(6) 0.1353(5) 0.086(3) Uani 1 1 d . . . H4I H 0.2658 1.1855 0.1237 0.103 Uiso 1 1 calc R . . C5I C 0.3960(9) 1.1241(6) 0.1414(5) 0.088(3) Uani 1 1 d . . . H5I H 0.4299 1.1717 0.1341 0.106 Uiso 1 1 calc R . . C6I C 0.4441(7) 1.0441(5) 0.1586(4) 0.070(2) Uani 1 1 d . . . H6I H 0.5105 1.0382 0.1626 0.084 Uiso 1 1 calc R . . C1J C 0.5710(6) 0.8735(5) 0.1503(4) 0.061(2) Uani 1 1 d . . . C2J C 0.6564(7) 0.8676(7) 0.1788(5) 0.093(3) Uani 1 1 d . . . H2J H 0.6567 0.8604 0.2242 0.112 Uiso 1 1 calc R . . C3J C 0.7432(8) 0.8721(9) 0.1411(8) 0.133(5) Uani 1 1 d . . . H3J H 0.8014 0.8672 0.1608 0.159 Uiso 1 1 calc R . . C4J C 0.7413(11) 0.8839(8) 0.0743(8) 0.120(5) Uani 1 1 d . . . H4J H 0.7991 0.8868 0.0487 0.144 Uiso 1 1 calc R . . C5J C 0.6567(10) 0.8914(8) 0.0446(6) 0.104(4) Uani 1 1 d . . . H5J H 0.6567 0.8994 -0.0008 0.125 Uiso 1 1 calc R . . C6J C 0.5714(8) 0.8870(7) 0.0825(5) 0.095(3) Uani 1 1 d . . . H6J H 0.5132 0.8931 0.0625 0.114 Uiso 1 1 calc R . . C1K C 0.4231(5) 0.8460(5) 0.4169(3) 0.0510(18) Uani 1 1 d . . . C2K C 0.4181(7) 0.9105(5) 0.4552(4) 0.074(3) Uani 1 1 d . . . H2K H 0.3911 0.9646 0.4397 0.089 Uiso 1 1 calc R . . C3K C 0.4533(8) 0.8952(6) 0.5173(4) 0.086(3) Uani 1 1 d . . . H3K H 0.4487 0.9395 0.5430 0.103 Uiso 1 1 calc R . . C4K C 0.4936(8) 0.8182(7) 0.5408(5) 0.089(3) Uani 1 1 d . . . H4K H 0.5181 0.8094 0.5820 0.106 Uiso 1 1 calc R . . C5K C 0.4981(8) 0.7528(6) 0.5036(5) 0.090(3) Uani 1 1 d . . . H5K H 0.5247 0.6989 0.5198 0.108 Uiso 1 1 calc R . . C6K C 0.4632(7) 0.7666(5) 0.4417(4) 0.071(2) Uani 1 1 d . . . H6K H 0.4669 0.7218 0.4166 0.085 Uiso 1 1 calc R . . C1L C 0.3011(5) 0.9602(4) 0.3336(3) 0.0470(16) Uani 1 1 d . . . C2L C 0.3403(6) 1.0368(5) 0.3217(4) 0.060(2) Uani 1 1 d . . . H2L H 0.4069 1.0372 0.3141 0.072 Uiso 1 1 calc R . . C3L C 0.2822(8) 1.1123(5) 0.3210(4) 0.078(3) Uani 1 1 d . . . H3L H 0.3093 1.1635 0.3123 0.093 Uiso 1 1 calc R . . C4L C 0.1850(8) 1.1122(6) 0.3332(5) 0.088(3) Uani 1 1 d . . . H4L H 0.1457 1.1633 0.3332 0.106 Uiso 1 1 calc R . . C5L C 0.1448(8) 1.0375(7) 0.3454(5) 0.091(3) Uani 1 1 d . . . H5L H 0.0783 1.0379 0.3543 0.109 Uiso 1 1 calc R . . C6L C 0.2018(6) 0.9618(5) 0.3446(4) 0.069(2) Uani 1 1 d . . . H6L H 0.1736 0.9111 0.3516 0.083 Uiso 1 1 calc R . . Cl1 Cl 0.64884(19) 0.08467(15) 0.28673(10) 0.0782(7) Uani 1 1 d D . . O3 O 0.7037(8) 0.1216(7) 0.3206(6) 0.197(2) Uiso 1 1 d D . . O4 O 0.5751(8) 0.1383(7) 0.2593(6) 0.197(2) Uiso 1 1 d D . . O5 O 0.6023(8) 0.0253(7) 0.3321(5) 0.197(2) Uiso 1 1 d D . . O6 O 0.6932(8) 0.0380(7) 0.2405(5) 0.197(2) Uiso 1 1 d D . . C1S C -0.1334(7) 1.2456(6) 0.2607(5) 0.115(4) Uani 1 1 d D A 1 H1S H -0.1862 1.2188 0.2865 0.138 Uiso 1 1 calc R A 1 Cl1S Cl -0.1740(6) 1.3151(5) 0.1895(4) 0.1499(16) Uiso 0.60 1 d PD A 1 Cl2S Cl -0.0746(6) 1.3045(5) 0.3049(4) 0.1499(16) Uiso 0.60 1 d PD A 1 Cl3S Cl -0.0451(5) 1.1704(4) 0.2266(4) 0.1499(16) Uiso 0.60 1 d PD A 1 Cl1T Cl -0.1827(9) 1.2802(7) 0.1916(5) 0.148(2) Uiso 0.40 1 d PD B 2 Cl2T Cl -0.1239(8) 1.3271(6) 0.3097(5) 0.148(2) Uiso 0.40 1 d PD C 2 Cl3T Cl -0.0313(7) 1.1769(6) 0.2622(6) 0.148(2) Uiso 0.40 1 d PD D 2 C2S C -0.2459(6) 0.8960(6) 0.4144(4) 0.102(4) Uani 1 1 d D E 3 H2S H -0.2803 0.9483 0.3938 0.122 Uiso 1 1 calc R E 3 Cl4S Cl -0.2279(6) 0.9186(6) 0.4937(3) 0.1326(14) Uiso 0.60 1 d PD E 3 Cl5S Cl -0.1368(5) 0.8858(5) 0.3688(4) 0.1326(14) Uiso 0.60 1 d PD E 3 Cl6S Cl -0.3134(5) 0.8202(4) 0.4032(3) 0.1326(14) Uiso 0.60 1 d PD E 3 Cl4T Cl -0.1309(7) 0.9099(7) 0.3782(5) 0.125(2) Uiso 0.40 1 d PD F 4 Cl5T Cl -0.2541(8) 0.9064(8) 0.4956(5) 0.125(2) Uiso 0.40 1 d PD G 4 Cl6T Cl -0.2581(7) 0.7799(5) 0.4163(4) 0.125(2) Uiso 0.40 1 d PD H 4 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 0.0505(5) 0.0418(5) 0.0486(5) -0.0057(4) 0.0046(4) -0.0078(4) Cu2 0.0562(6) 0.0483(5) 0.0444(5) -0.0062(4) 0.0043(4) -0.0109(4) Cu3 0.0692(6) 0.0478(5) 0.0457(5) -0.0097(4) 0.0037(4) -0.0194(4) P1 0.0477(10) 0.0422(10) 0.0396(9) -0.0006(7) 0.0022(8) -0.0049(8) P2 0.0511(11) 0.0396(10) 0.0452(10) -0.0015(8) 0.0032(8) -0.0086(8) P3 0.0524(11) 0.0434(10) 0.0444(10) -0.0075(8) 0.0004(8) -0.0089(8) P4 0.0483(11) 0.0491(11) 0.0425(10) -0.0108(8) 0.0014(8) -0.0102(8) P5 0.0515(11) 0.0416(10) 0.0436(10) -0.0074(8) 0.0054(8) -0.0131(8) P6 0.0496(11) 0.0410(10) 0.0411(10) -0.0090(7) 0.0033(8) -0.0070(8) S1 0.0509(11) 0.0440(10) 0.0562(11) -0.0033(8) 0.0023(8) -0.0076(8) S2 0.0524(11) 0.0436(10) 0.0512(10) -0.0078(8) -0.0010(8) -0.0031(8) O1 0.077(4) 0.094(5) 0.071(4) 0.010(3) 0.021(3) 0.011(3) O2 0.058(3) 0.047(3) 0.074(4) -0.008(3) -0.014(3) -0.002(2) C1 0.063(5) 0.058(5) 0.064(5) -0.001(4) -0.001(4) -0.014(4) C2 0.082(6) 0.048(5) 0.070(6) 0.004(4) -0.021(5) -0.017(4) C3 0.105(8) 0.083(7) 0.088(8) 0.000(6) -0.032(6) -0.006(6) C4 0.219(17) 0.112(10) 0.074(8) 0.023(7) -0.065(9) -0.011(11) C5 0.211(18) 0.065(8) 0.145(13) 0.010(8) -0.108(13) 0.004(9) C6 0.151(13) 0.122(12) 0.150(14) -0.005(10) -0.049(12) 0.066(10) C7 0.121(10) 0.103(9) 0.108(9) 0.008(7) -0.003(7) 0.045(8) C8 0.053(5) 0.052(4) 0.041(4) -0.004(3) 0.002(3) 0.001(3) C9 0.061(5) 0.047(4) 0.051(4) -0.004(3) 0.003(4) 0.007(4) C10 0.081(6) 0.052(5) 0.087(6) -0.009(4) 0.000(5) 0.005(4) C11 0.115(9) 0.051(6) 0.125(9) 0.000(6) -0.004(8) 0.015(6) C12 0.118(11) 0.084(9) 0.139(11) 0.004(8) -0.025(9) 0.043(8) C13 0.118(10) 0.101(10) 0.158(12) -0.015(8) -0.063(9) 0.042(8) C14 0.074(6) 0.078(7) 0.115(8) -0.019(6) -0.031(6) 0.017(5) C15 0.048(4) 0.042(4) 0.051(4) 0.000(3) 0.000(3) -0.005(3) C16 0.056(4) 0.049(4) 0.045(4) -0.011(3) 0.005(3) -0.015(3) C17 0.050(4) 0.044(4) 0.053(4) -0.010(3) 0.002(3) -0.009(3) C1A 0.057(5) 0.046(4) 0.045(4) 0.001(3) -0.002(3) -0.008(3) C2A 0.071(6) 0.051(5) 0.061(5) 0.002(4) 0.002(4) -0.001(4) C3A 0.083(7) 0.074(6) 0.096(7) -0.002(5) -0.014(6) 0.014(5) C4A 0.100(8) 0.075(7) 0.082(7) 0.018(5) -0.017(6) 0.003(6) C5A 0.095(8) 0.113(9) 0.098(8) 0.059(7) 0.015(6) -0.003(7) C6A 0.075(6) 0.094(7) 0.077(6) 0.039(5) 0.015(5) 0.008(5) C1B 0.059(5) 0.050(4) 0.036(4) -0.007(3) 0.007(3) -0.012(4) C2B 0.082(6) 0.055(5) 0.059(5) -0.017(4) -0.002(4) 0.002(4) C3B 0.099(7) 0.072(6) 0.078(6) -0.030(5) 0.003(6) 0.004(5) C4B 0.113(9) 0.080(7) 0.075(6) -0.041(5) 0.021(6) -0.017(6) C5B 0.089(7) 0.126(9) 0.065(6) -0.042(6) -0.005(5) -0.013(7) C6B 0.068(6) 0.096(7) 0.059(5) -0.026(5) 0.004(4) -0.006(5) C1C 0.063(5) 0.040(4) 0.056(5) -0.003(3) 0.004(4) -0.007(4) C2C 0.075(6) 0.049(5) 0.084(6) -0.005(4) 0.001(5) -0.004(4) C3C 0.095(7) 0.049(5) 0.109(8) 0.000(5) -0.008(6) 0.011(5) C4C 0.130(10) 0.042(5) 0.088(7) 0.007(5) 0.002(7) 0.001(6) C5C 0.133(10) 0.062(6) 0.094(8) 0.022(5) 0.038(7) -0.012(6) C6C 0.080(6) 0.056(5) 0.092(7) 0.011(5) 0.029(5) -0.006(5) C1D 0.061(5) 0.051(4) 0.050(4) 0.007(3) -0.002(4) -0.016(4) C2D 0.082(7) 0.073(6) 0.099(7) -0.021(5) -0.017(6) -0.021(5) C3D 0.096(9) 0.113(10) 0.138(11) -0.028(8) -0.035(8) -0.037(8) C4D 0.068(7) 0.129(11) 0.130(10) -0.008(8) -0.037(7) -0.024(7) C5D 0.086(8) 0.107(9) 0.133(10) -0.016(8) -0.048(7) 0.008(7) C6D 0.067(6) 0.089(7) 0.097(7) -0.022(6) -0.014(5) -0.004(5) C1E 0.054(4) 0.043(4) 0.055(4) -0.008(3) 0.006(3) -0.013(3) C2E 0.112(8) 0.054(5) 0.081(6) -0.009(5) -0.023(6) -0.013(5) C3E 0.143(10) 0.051(6) 0.101(8) -0.009(5) -0.019(7) -0.016(6) C4E 0.096(8) 0.063(7) 0.144(11) -0.028(7) -0.002(7) -0.029(6) C5E 0.098(8) 0.069(7) 0.161(11) -0.026(7) -0.048(8) -0.016(6) C6E 0.084(6) 0.057(5) 0.098(7) -0.017(5) -0.019(5) -0.021(5) C1F 0.066(5) 0.046(4) 0.052(4) -0.009(3) -0.009(4) -0.012(4) C2F 0.085(7) 0.090(7) 0.062(5) -0.013(5) -0.001(5) 0.028(6) C3F 0.090(8) 0.127(10) 0.088(8) -0.010(7) -0.008(6) 0.035(7) C4F 0.095(8) 0.072(6) 0.104(9) -0.011(6) -0.037(7) 0.014(6) C5F 0.098(8) 0.077(6) 0.069(6) 0.007(5) -0.033(6) -0.022(6) C6F 0.066(5) 0.067(5) 0.069(6) -0.007(4) -0.005(4) -0.024(4) C1G 0.053(5) 0.070(5) 0.051(5) -0.002(4) -0.006(4) -0.023(4) C2G 0.094(7) 0.070(6) 0.073(6) 0.016(5) -0.011(5) -0.022(5) C3G 0.099(8) 0.094(8) 0.117(10) 0.033(8) -0.021(7) -0.022(6) C4G 0.101(9) 0.149(13) 0.093(9) 0.054(9) -0.023(7) -0.050(9) C5G 0.109(9) 0.167(13) 0.047(6) 0.010(7) -0.005(6) -0.044(9) C6G 0.089(7) 0.114(8) 0.049(5) -0.006(5) -0.004(5) -0.034(6) C1H 0.058(5) 0.070(5) 0.054(5) -0.021(4) 0.001(4) -0.012(4) C2H 0.060(6) 0.098(8) 0.137(10) -0.001(7) 0.020(6) -0.011(6) C3H 0.063(8) 0.160(14) 0.164(13) 0.009(11) 0.027(8) -0.013(8) C4H 0.061(7) 0.151(13) 0.128(11) -0.037(9) 0.008(7) 0.004(8) C5H 0.088(8) 0.102(8) 0.103(8) -0.013(7) -0.013(7) 0.016(7) C6H 0.065(6) 0.102(8) 0.077(6) -0.009(6) 0.006(5) -0.001(6) C1I 0.064(5) 0.048(4) 0.038(4) -0.006(3) 0.003(3) -0.009(4) C2I 0.069(6) 0.052(5) 0.068(5) -0.002(4) 0.003(4) -0.012(4) C3I 0.076(6) 0.072(6) 0.089(7) -0.004(5) 0.000(5) -0.002(5) C4I 0.101(8) 0.061(6) 0.085(7) 0.001(5) 0.003(6) 0.016(6) C5I 0.116(9) 0.049(5) 0.097(7) 0.003(5) 0.004(6) -0.018(6) C6I 0.078(6) 0.053(5) 0.079(6) -0.005(4) 0.003(5) -0.015(4) C1J 0.065(5) 0.050(5) 0.067(5) -0.014(4) 0.020(4) -0.009(4) C2J 0.065(6) 0.109(8) 0.088(7) 0.025(6) 0.020(5) 0.009(6) C3J 0.066(7) 0.148(12) 0.158(13) 0.035(10) 0.031(8) 0.017(7) C4J 0.111(10) 0.096(9) 0.132(12) 0.009(8) 0.070(9) -0.004(8) C5J 0.117(10) 0.117(9) 0.077(7) -0.021(6) 0.046(7) -0.034(8) C6J 0.100(8) 0.125(9) 0.069(6) -0.034(6) 0.033(6) -0.049(7) C1K 0.061(5) 0.049(4) 0.043(4) -0.010(3) 0.005(3) -0.010(4) C2K 0.111(8) 0.058(5) 0.052(5) -0.007(4) -0.012(5) -0.002(5) C3K 0.135(9) 0.069(6) 0.056(5) -0.013(5) -0.022(6) -0.003(6) C4K 0.113(8) 0.096(8) 0.057(6) -0.013(5) -0.024(5) 0.004(6) C5K 0.116(8) 0.068(6) 0.078(7) 0.004(5) -0.021(6) 0.019(6) C6K 0.096(7) 0.060(5) 0.057(5) -0.009(4) -0.009(5) 0.003(5) C1L 0.053(4) 0.042(4) 0.046(4) -0.010(3) -0.002(3) 0.000(3) C2L 0.071(5) 0.047(5) 0.063(5) -0.014(4) -0.002(4) -0.008(4) C3L 0.110(8) 0.045(5) 0.080(6) -0.009(4) -0.008(6) -0.009(5) C4L 0.093(8) 0.062(6) 0.103(8) -0.016(5) -0.007(6) 0.025(6) C5L 0.073(7) 0.086(8) 0.110(8) -0.021(6) 0.009(6) 0.012(6) C6L 0.068(6) 0.053(5) 0.085(6) -0.012(4) 0.006(5) -0.004(4) Cl1 0.1098(19) 0.0762(15) 0.0544(12) -0.0127(11) -0.0169(12) -0.0207(13) C1S 0.115(10) 0.117(10) 0.122(10) -0.022(8) -0.004(8) -0.042(8) C2S 0.082(7) 0.115(9) 0.095(8) 0.003(6) 0.009(6) 0.018(6) _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 P1 2.2823(19) . ? Cu1 P6 2.308(2) . ? Cu1 S1 2.381(2) . ? Cu1 S2 2.423(2) . ? Cu1 Cu3 2.9903(12) . ? Cu2 O2 2.194(5) . ? Cu2 P2 2.2199(19) . ? Cu2 P3 2.261(2) . ? Cu2 S1 2.327(2) . ? Cu3 P5 2.2612(19) . ? Cu3 P4 2.2615(19) . ? Cu3 S2 2.350(2) . ? Cu3 S1 2.589(2) . ? P1 C1A 1.822(7) . ? P1 C1B 1.829(7) . ? P1 C15 1.839(7) . ? P2 C1C 1.812(7) . ? P2 C1D 1.818(8) . ? P2 C15 1.820(7) . ? P3 C1F 1.815(8) . ? P3 C1E 1.822(7) . ? P3 C16 1.840(7) . ? P4 C1G 1.822(8) . ? P4 C1H 1.825(8) . ? P4 C16 1.843(7) . ? P5 C1J 1.811(8) . ? P5 C1I 1.817(7) . ? P5 C17 1.823(7) . ? P6 C1L 1.808(7) . ? P6 C1K 1.825(7) . ? P6 C17 1.848(7) . ? S1 C1 1.757(9) . ? S2 C8 1.738(8) . ? O1 C1 1.218(9) . ? O2 C8 1.231(8) . ? C1 C2 1.499(11) . ? C2 C7 1.337(13) . ? C2 C3 1.376(13) . ? C3 C4 1.402(15) . ? C4 C5 1.37(2) . ? C5 C6 1.29(2) . ? C6 C7 1.392(16) . ? C8 C9 1.495(10) . ? C9 C14 1.370(12) . ? C9 C10 1.378(11) . ? C10 C11 1.382(12) . ? C11 C12 1.343(16) . ? C12 C13 1.359(17) . ? C13 C14 1.384(13) . ? C1A C2A 1.369(10) . ? C1A C6A 1.382(10) . ? C2A C3A 1.379(11) . ? C3A C4A 1.354(13) . ? C4A C5A 1.354(14) . ? C5A C6A 1.371(12) . ? C1B C2B 1.368(11) . ? C1B C6B 1.371(11) . ? C2B C3B 1.383(11) . ? C3B C4B 1.364(14) . ? C4B C5B 1.349(14) . ? C5B C6B 1.387(12) . ? C1C C2C 1.380(11) . ? C1C C6C 1.384(11) . ? C2C C3C 1.389(11) . ? C3C C4C 1.373(14) . ? C4C C5C 1.334(14) . ? C5C C6C 1.389(12) . ? C1D C6D 1.357(11) . ? C1D C2D 1.390(11) . ? C2D C3D 1.391(14) . ? C3D C4D 1.355(15) . ? C4D C5D 1.331(15) . ? C5D C6D 1.397(13) . ? C1E C2E 1.356(11) . ? C1E C6E 1.374(11) . ? C2E C3E 1.371(12) . ? C3E C4E 1.367(14) . ? C4E C5E 1.348(15) . ? C5E C6E 1.375(12) . ? C1F C2F 1.375(11) . ? C1F C6F 1.378(11) . ? C2F C3F 1.366(13) . ? C3F C4F 1.361(14) . ? C4F C5F 1.337(14) . ? C5F C6F 1.391(12) . ? C1G C2G 1.363(12) . ? C1G C6G 1.369(11) . ? C2G C3G 1.382(13) . ? C3G C4G 1.361(18) . ? C4G C5G 1.349(17) . ? C5G C6G 1.409(14) . ? C1H C6H 1.359(12) . ? C1H C2H 1.380(12) . ? C2H C3H 1.383(15) . ? C3H C4H 1.329(17) . ? C4H C5H 1.334(16) . ? C5H C6H 1.391(13) . ? C1I C2I 1.360(11) . ? C1I C6I 1.382(10) . ? C2I C3I 1.368(11) . ? C3I C4I 1.354(13) . ? C4I C5I 1.367(14) . ? C5I C6I 1.392(12) . ? C1J C2J 1.360(13) . ? C1J C6J 1.389(12) . ? C2J C3J 1.388(13) . ? C3J C4J 1.369(18) . ? C4J C5J 1.361(17) . ? C5J C6J 1.374(13) . ? C1K C2K 1.369(10) . ? C1K C6K 1.379(10) . ? C2K C3K 1.393(11) . ? C3K C4K 1.341(13) . ? C4K C5K 1.367(13) . ? C5K C6K 1.386(12) . ? C1L C6L 1.383(11) . ? C1L C2L 1.383(10) . ? C2L C3L 1.374(11) . ? C3L C4L 1.360(13) . ? C4L C5L 1.361(14) . ? C5L C6L 1.371(12) . ? Cl1 O3 1.312(10) . ? Cl1 O6 1.353(10) . ? Cl1 O4 1.373(10) . ? Cl1 O5 1.418(10) . ? C1S Cl2S 1.707(10) . ? C1S Cl3S 1.787(10) . ? C1S Cl1S 1.813(10) . ? C2S Cl6S 1.665(9) . ? C2S Cl5S 1.727(9) . ? C2S Cl4S 1.764(10) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Cu1 P6 117.87(7) . . ? P1 Cu1 S1 111.83(7) . . ? P6 Cu1 S1 109.82(7) . . ? P1 Cu1 S2 119.31(7) . . ? P6 Cu1 S2 94.59(7) . . ? S1 Cu1 S2 101.19(7) . . ? P1 Cu1 Cu3 152.18(6) . . ? P6 Cu1 Cu3 89.76(5) . . ? S1 Cu1 Cu3 56.26(5) . . ? S2 Cu1 Cu3 50.12(5) . . ? O2 Cu2 P2 107.87(15) . . ? O2 Cu2 P3 90.63(15) . . ? P2 Cu2 P3 125.11(8) . . ? O2 Cu2 S1 115.01(15) . . ? P2 Cu2 S1 113.30(7) . . ? P3 Cu2 S1 103.33(7) . . ? P5 Cu3 P4 128.12(7) . . ? P5 Cu3 S2 101.02(7) . . ? P4 Cu3 S2 114.46(7) . . ? P5 Cu3 S1 105.04(7) . . ? P4 Cu3 S1 106.42(7) . . ? S2 Cu3 S1 97.37(7) . . ? P5 Cu3 Cu1 92.02(5) . . ? P4 Cu3 Cu1 139.54(6) . . ? S2 Cu3 Cu1 52.32(5) . . ? S1 Cu3 Cu1 49.90(5) . . ? C1A P1 C1B 102.3(3) . . ? C1A P1 C15 103.3(3) . . ? C1B P1 C15 101.9(3) . . ? C1A P1 Cu1 120.1(2) . . ? C1B P1 Cu1 112.2(2) . . ? C15 P1 Cu1 114.8(2) . . ? C1C P2 C1D 103.6(3) . . ? C1C P2 C15 104.5(3) . . ? C1D P2 C15 103.5(3) . . ? C1C P2 Cu2 120.3(3) . . ? C1D P2 Cu2 110.8(2) . . ? C15 P2 Cu2 112.5(2) . . ? C1F P3 C1E 102.5(3) . . ? C1F P3 C16 109.1(4) . . ? C1E P3 C16 101.7(3) . . ? C1F P3 Cu2 116.1(2) . . ? C1E P3 Cu2 113.9(2) . . ? C16 P3 Cu2 112.2(2) . . ? C1G P4 C1H 104.9(4) . . ? C1G P4 C16 102.6(3) . . ? C1H P4 C16 101.3(3) . . ? C1G P4 Cu3 113.3(3) . . ? C1H P4 Cu3 110.0(2) . . ? C16 P4 Cu3 122.8(2) . . ? C1J P5 C1I 101.7(4) . . ? C1J P5 C17 104.8(4) . . ? C1I P5 C17 104.1(3) . . ? C1J P5 Cu3 111.5(3) . . ? C1I P5 Cu3 123.6(3) . . ? C17 P5 Cu3 109.3(2) . . ? C1L P6 C1K 103.6(3) . . ? C1L P6 C17 105.3(3) . . ? C1K P6 C17 102.0(3) . . ? C1L P6 Cu1 118.5(2) . . ? C1K P6 Cu1 113.6(2) . . ? C17 P6 Cu1 112.0(2) . . ? C1 S1 Cu2 112.9(3) . . ? C1 S1 Cu1 107.7(3) . . ? Cu2 S1 Cu1 83.42(7) . . ? C1 S1 Cu3 157.7(3) . . ? Cu2 S1 Cu3 89.43(7) . . ? Cu1 S1 Cu3 73.84(6) . . ? C8 S2 Cu3 104.2(2) . . ? C8 S2 Cu1 107.9(3) . . ? Cu3 S2 Cu1 77.56(6) . . ? C8 O2 Cu2 132.8(5) . . ? O1 C1 C2 118.4(8) . . ? O1 C1 S1 122.8(6) . . ? C2 C1 S1 118.8(6) . . ? C7 C2 C3 119.5(9) . . ? C7 C2 C1 118.6(9) . . ? C3 C2 C1 122.0(9) . . ? C2 C3 C4 117.8(12) . . ? C5 C4 C3 121.6(13) . . ? C6 C5 C4 118.2(12) . . ? C5 C6 C7 122.6(14) . . ? C2 C7 C6 120.2(12) . . ? O2 C8 C9 119.1(7) . . ? O2 C8 S2 122.3(5) . . ? C9 C8 S2 118.5(6) . . ? C14 C9 C10 119.3(8) . . ? C14 C9 C8 123.1(8) . . ? C10 C9 C8 117.5(8) . . ? C9 C10 C11 120.1(10) . . ? C12 C11 C10 120.2(11) . . ? C11 C12 C13 120.2(11) . . ? C12 C13 C14 120.8(12) . . ? C9 C14 C13 119.2(10) . . ? P2 C15 P1 114.1(4) . . ? P3 C16 P4 117.4(4) . . ? P5 C17 P6 113.5(4) . . ? C2A C1A C6A 118.0(7) . . ? C2A C1A P1 119.8(5) . . ? C6A C1A P1 122.2(6) . . ? C1A C2A C3A 120.1(8) . . ? C4A C3A C2A 121.1(9) . . ? C3A C4A C5A 119.4(9) . . ? C4A C5A C6A 120.2(9) . . ? C5A C6A C1A 121.1(9) . . ? C2B C1B C6B 118.2(7) . . ? C2B C1B P1 122.4(6) . . ? C6B C1B P1 119.0(6) . . ? C1B C2B C3B 120.7(9) . . ? C4B C3B C2B 119.7(9) . . ? C5B C4B C3B 120.8(9) . . ? C4B C5B C6B 119.1(9) . . ? C1B C6B C5B 121.4(9) . . ? C2C C1C C6C 118.1(7) . . ? C2C C1C P2 119.1(6) . . ? C6C C1C P2 122.8(6) . . ? C1C C2C C3C 120.5(9) . . ? C4C C3C C2C 119.8(9) . . ? C5C C4C C3C 120.3(9) . . ? C4C C5C C6C 120.7(10) . . ? C1C C6C C5C 120.5(9) . . ? C6D C1D C2D 116.8(8) . . ? C6D C1D P2 124.1(7) . . ? C2D C1D P2 118.9(7) . . ? C1D C2D C3D 121.2(10) . . ? C4D C3D C2D 120.0(11) . . ? C5D C4D C3D 119.7(10) . . ? C4D C5D C6D 121.0(11) . . ? C1D C6D C5D 121.3(10) . . ? C2E C1E C6E 117.7(8) . . ? C2E C1E P3 118.7(6) . . ? C6E C1E P3 123.5(6) . . ? C1E C2E C3E 122.5(9) . . ? C4E C3E C2E 118.8(10) . . ? C5E C4E C3E 119.9(10) . . ? C4E C5E C6E 120.7(10) . . ? C1E C6E C5E 120.3(9) . . ? C2F C1F C6F 118.1(8) . . ? C2F C1F P3 115.8(6) . . ? C6F C1F P3 126.1(7) . . ? C3F C2F C1F 120.5(9) . . ? C4F C3F C2F 120.6(10) . . ? C5F C4F C3F 120.2(10) . . ? C4F C5F C6F 120.0(9) . . ? C1F C6F C5F 120.4(9) . . ? C2G C1G C6G 119.6(8) . . ? C2G C1G P4 118.0(6) . . ? C6G C1G P4 122.3(7) . . ? C1G C2G C3G 121.8(11) . . ? C4G C3G C2G 118.3(12) . . ? C5G C4G C3G 121.4(12) . . ? C4G C5G C6G 120.1(11) . . ? C1G C6G C5G 118.8(11) . . ? C6H C1H C2H 117.6(9) . . ? C6H C1H P4 121.3(7) . . ? C2H C1H P4 120.8(7) . . ? C1H C2H C3H 120.1(11) . . ? C4H C3H C2H 121.3(12) . . ? C3H C4H C5H 119.6(12) . . ? C4H C5H C6H 120.8(11) . . ? C1H C6H C5H 120.6(10) . . ? C2I C1I C6I 118.2(7) . . ? C2I C1I P5 120.4(6) . . ? C6I C1I P5 121.4(6) . . ? C1I C2I C3I 121.6(8) . . ? C4I C3I C2I 120.4(9) . . ? C3I C4I C5I 119.9(9) . . ? C4I C5I C6I 119.5(9) . . ? C1I C6I C5I 120.4(9) . . ? C2J C1J C6J 118.8(8) . . ? C2J C1J P5 124.6(7) . . ? C6J C1J P5 116.6(7) . . ? C1J C2J C3J 121.1(11) . . ? C4J C3J C2J 118.7(13) . . ? C5J C4J C3J 121.5(11) . . ? C4J C5J C6J 119.2(11) . . ? C5J C6J C1J 120.8(11) . . ? C2K C1K C6K 118.2(7) . . ? C2K C1K P6 123.5(6) . . ? C6K C1K P6 118.1(6) . . ? C1K C2K C3K 120.1(8) . . ? C4K C3K C2K 121.5(9) . . ? C3K C4K C5K 119.2(9) . . ? C4K C5K C6K 120.2(9) . . ? C1K C6K C5K 120.8(8) . . ? C6L C1L C2L 118.1(7) . . ? C6L C1L P6 117.3(6) . . ? C2L C1L P6 124.6(6) . . ? C3L C2L C1L 120.8(8) . . ? C4L C3L C2L 119.9(9) . . ? C3L C4L C5L 120.3(9) . . ? C4L C5L C6L 120.3(10) . . ? C5L C6L C1L 120.5(8) . . ? O3 Cl1 O6 117.5(7) . . ? O3 Cl1 O4 114.1(7) . . ? O6 Cl1 O4 108.4(7) . . ? O3 Cl1 O5 106.3(7) . . ? O6 Cl1 O5 104.3(6) . . ? O4 Cl1 O5 105.0(6) . . ? Cl2S C1S Cl3S 107.6(6) . . ? Cl2S C1S Cl1S 107.1(6) . . ? Cl3S C1S Cl1S 103.4(6) . . ? Cl6S C2S Cl5S 110.8(5) . . ? Cl6S C2S Cl4S 121.2(6) . . ? Cl5S C2S Cl4S 110.2(6) . . ? _diffrn_measured_fraction_theta_max 0.932 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.932 _refine_diff_density_max 0.921 _refine_diff_density_min -1.184 _refine_diff_density_rms 0.086 #=====END ################################################### data_compound3 #data_tcd16 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C79 H72 Ag3 N O5 P6 S2' _chemical_formula_weight 1688.93 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 15.2530(2) _cell_length_b 26.8770(3) _cell_length_c 19.3100(1) _cell_angle_alpha 90.00 _cell_angle_beta 107.455(1) _cell_angle_gamma 90.00 _cell_volume 7551.71(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 1.88 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'very big blocks, cut' _exptl_crystal_colour 'light cream' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.486 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3424 _exptl_absorpt_coefficient_mu 1.003 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6384 _exptl_absorpt_correction_T_max 0.8622 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37192 _diffrn_reflns_av_R_equivalents 0.0366 _diffrn_reflns_av_sigmaI/netI 0.0386 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.88 _diffrn_reflns_theta_max 25.00 _reflns_number_total 13133 _reflns_number_gt 10239 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0506P)^2^+28.2019P] 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 mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00044(7) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 13133 _refine_ls_number_parameters 720 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0600 _refine_ls_wR_factor_ref 0.1440 _refine_ls_wR_factor_gt 0.1329 _refine_ls_goodness_of_fit_ref 1.056 _refine_ls_restrained_S_all 1.056 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.57852(3) 0.244403(16) 0.25779(2) 0.04663(14) Uani 1 1 d . C . Ag2 Ag 0.53088(3) 0.203163(18) 0.39958(2) 0.04903(14) Uani 1 1 d . C . Ag3 Ag 0.54743(4) 0.317886(19) 0.39822(3) 0.05752(16) Uani 1 1 d . C . S1 S 0.43223(12) 0.27878(8) 0.26979(10) 0.0660(5) Uani 1 1 d . . . S2 S 0.68517(11) 0.25081(6) 0.42542(8) 0.0492(4) Uani 1 1 d . C . O1 O 0.3608(4) 0.1892(2) 0.2497(4) 0.109(2) Uani 1 1 d . . . C1 C 0.3466(5) 0.2332(3) 0.2528(4) 0.0609(17) Uani 1 1 d . . . C2 C 0.2509(5) 0.2517(3) 0.2414(5) 0.080(2) Uani 1 1 d . . . H2A H 0.2516 0.2873 0.2457 0.120 Uiso 1 1 calc R . . H2B H 0.2266 0.2374 0.2774 0.120 Uiso 1 1 calc R . . H2C H 0.2131 0.2423 0.1939 0.120 Uiso 1 1 calc R . . O2 O 0.6746(4) 0.2602(3) 0.5580(3) 0.114(2) Uani 1 1 d . C . C3 C 0.7210(5) 0.2562(3) 0.5191(4) 0.071(2) Uani 1 1 d D . . C4 C 0.8184(8) 0.2307(6) 0.5543(9) 0.076(5) Uiso 0.45 1 d PD C . H41 H 0.8447 0.2157 0.5200 0.091 Uiso 0.45 1 calc PR A 1 H42 H 0.7533 0.2249 0.5394 0.091 Uiso 0.45 1 calc PR A 1 H43 H 0.8457 0.2163 0.6014 0.091 Uiso 0.45 1 calc PR A 1 C4' C 0.8288(5) 0.2619(10) 0.5563(13) 0.074(7) Uiso 0.30 1 d PD C . H41' H 0.8617 0.2705 0.5227 0.088 Uiso 0.30 1 calc PR B 2 H42' H 0.8648 0.2709 0.6046 0.088 Uiso 0.30 1 calc PR B 2 H43' H 0.7715 0.2796 0.5438 0.088 Uiso 0.30 1 calc PR B 2 C4" C 0.8000(2) 0.29599(12) 0.55164(17) 0.085(9) Uiso 0.25 1 d PD C 3 H41" H 0.8129 0.3108 0.5988 0.102 Uiso 0.25 1 calc PR C 3 H42" H 0.7347 0.2931 0.5302 0.102 Uiso 0.25 1 calc PR C 3 H43" H 0.8249 0.3165 0.5214 0.102 Uiso 0.25 1 calc PR C 3 N1 N 0.9176(2) 0.46291(12) 0.30409(17) 0.0719(17) Uani 1 1 d R . . O3 O 0.8387(2) 0.45469(12) 0.25848(17) 0.116(2) Uani 1 1 d R . . O4 O 0.9657(2) 0.49392(12) 0.29703(17) 0.212(6) Uani 1 1 d R . . O5 O 0.9460(2) 0.42732(12) 0.33875(17) 0.172(4) Uani 1 1 d R . . C5 C 0.5216(2) 0.11268(12) 0.25427(17) 0.0413(13) Uani 1 1 d R . . H5A H 0.4571 0.1173 0.2282 0.050 Uiso 1 1 calc R . . H5B H 0.5387 0.0794 0.2438 0.050 Uiso 1 1 calc R . . C6 C 0.4633(5) 0.2697(2) 0.5411(3) 0.0513(15) Uani 1 1 d . D . H6A H 0.4166 0.2730 0.5656 0.062 Uiso 1 1 calc R . . H6B H 0.5222 0.2667 0.5782 0.062 Uiso 1 1 calc R . . C7 C 0.7205(4) 0.3594(2) 0.3151(3) 0.0404(13) Uani 1 1 d . D . H7A H 0.7686 0.3464 0.3561 0.049 Uiso 1 1 calc R . . H7B H 0.7462 0.3871 0.2955 0.049 Uiso 1 1 calc R . . P1 P 0.58944(10) 0.15805(6) 0.22053(8) 0.0415(3) Uani 1 1 d . . . P2 P 0.53693(10) 0.11764(5) 0.35115(8) 0.0404(3) Uani 1 1 d . . . P3 P 0.44158(11) 0.21185(6) 0.48755(8) 0.0437(4) Uani 1 1 d . . . P4 P 0.46407(11) 0.32685(6) 0.48895(8) 0.0457(4) Uani 1 1 d . . . P5 P 0.62803(10) 0.38287(6) 0.34812(8) 0.0425(3) Uani 1 1 d . . . P6 P 0.68734(10) 0.31040(5) 0.24483(8) 0.0386(3) Uani 1 1 d . . . C1A C 0.5432(4) 0.1505(3) 0.1226(3) 0.0516(15) Uani 1 1 d . . . C2A C 0.5358(5) 0.1923(3) 0.0796(4) 0.069(2) Uani 1 1 d . . . H2A1 H 0.5559 0.2229 0.1010 0.083 Uiso 1 1 calc R . . C3A C 0.4989(7) 0.1889(5) 0.0053(5) 0.098(3) Uani 1 1 d . . . H3A H 0.4945 0.2173 -0.0233 0.117 Uiso 1 1 calc R . . C4A C 0.4688(6) 0.1445(5) -0.0265(5) 0.101(4) Uani 1 1 d . . . H4A1 H 0.4427 0.1427 -0.0766 0.122 Uiso 1 1 calc R . . C5A C 0.4765(6) 0.1028(4) 0.0140(5) 0.095(3) Uani 1 1 d . . . H5A H 0.4572 0.0725 -0.0086 0.114 Uiso 1 1 calc R . . C6A C 0.5130(5) 0.1048(3) 0.0891(4) 0.077(2) Uani 1 1 d . . . H6A H 0.5174 0.0760 0.1168 0.092 Uiso 1 1 calc R . . C1B C 0.7064(4) 0.1337(2) 0.2453(3) 0.0433(13) Uani 1 1 d . . . C2B C 0.7674(4) 0.1509(2) 0.3094(3) 0.0523(15) Uani 1 1 d . . . H2B1 H 0.7471 0.1729 0.3384 0.063 Uiso 1 1 calc R . . C3B C 0.8573(5) 0.1358(3) 0.3304(4) 0.0682(19) Uani 1 1 d . . . H3B H 0.8975 0.1472 0.3738 0.082 Uiso 1 1 calc R . . C4B C 0.8884(5) 0.1036(3) 0.2871(5) 0.081(2) Uani 1 1 d . . . H4B H 0.9495 0.0934 0.3013 0.097 Uiso 1 1 calc R . . C5B C 0.8299(6) 0.0870(3) 0.2242(5) 0.082(2) Uani 1 1 d . . . H5B H 0.8514 0.0661 0.1946 0.099 Uiso 1 1 calc R . . C6B C 0.7384(5) 0.1009(2) 0.2033(4) 0.0635(18) Uani 1 1 d . . . H6B H 0.6982 0.0881 0.1608 0.076 Uiso 1 1 calc R . . C1C C 0.6437(4) 0.0848(2) 0.3954(3) 0.0435(13) Uani 1 1 d . . . C2C C 0.6711(5) 0.0428(2) 0.3639(4) 0.0570(16) Uani 1 1 d . . . H2C1 H 0.6339 0.0306 0.3198 0.068 Uiso 1 1 calc R . . C3C C 0.7530(5) 0.0198(3) 0.3981(4) 0.071(2) Uani 1 1 d . . . H3C H 0.7710 -0.0079 0.3770 0.086 Uiso 1 1 calc R . . C4C C 0.8083(5) 0.0374(3) 0.4630(5) 0.076(2) Uani 1 1 d . . . H4C1 H 0.8640 0.0218 0.4855 0.092 Uiso 1 1 calc R . . C5C C 0.7817(5) 0.0779(3) 0.4950(4) 0.074(2) Uani 1 1 d . . . H5C H 0.8185 0.0891 0.5399 0.089 Uiso 1 1 calc R . . C6C C 0.7004(5) 0.1019(2) 0.4608(4) 0.0575(16) Uani 1 1 d . . . H6C H 0.6837 0.1300 0.4820 0.069 Uiso 1 1 calc R . . C1D C 0.4510(4) 0.0742(2) 0.3648(3) 0.0469(14) Uani 1 1 d . . . C2D C 0.4555(5) 0.0609(3) 0.4348(4) 0.069(2) Uani 1 1 d . . . H2D H 0.5035 0.0726 0.4734 0.083 Uiso 1 1 calc R . . C3D C 0.3885(6) 0.0299(3) 0.4482(5) 0.078(2) Uani 1 1 d . . . H3D H 0.3922 0.0213 0.4956 0.094 Uiso 1 1 calc R . . C4D C 0.3195(5) 0.0129(3) 0.3930(5) 0.084(3) Uani 1 1 d . . . H4D H 0.2739 -0.0067 0.4021 0.101 Uiso 1 1 calc R . . C5D C 0.3156(6) 0.0240(4) 0.3241(5) 0.108(4) Uani 1 1 d . . . H5D H 0.2689 0.0105 0.2860 0.129 Uiso 1 1 calc R . . C6D C 0.3802(5) 0.0552(3) 0.3087(4) 0.084(3) Uani 1 1 d . . . H6D H 0.3756 0.0632 0.2609 0.101 Uiso 1 1 calc R . . C1E C 0.4767(4) 0.1651(2) 0.5594(3) 0.0482(14) Uani 1 1 d . D . C2E C 0.4149(5) 0.1359(3) 0.5815(4) 0.0675(19) Uani 1 1 d . . . H2E H 0.3520 0.1411 0.5616 0.081 Uiso 1 1 calc R D . C3E C 0.4466(6) 0.0989(3) 0.6333(4) 0.081(2) Uani 1 1 d . D . H3E H 0.4047 0.0795 0.6477 0.097 Uiso 1 1 calc R . . C4E C 0.5373(7) 0.0907(3) 0.6628(4) 0.083(2) Uani 1 1 d . . . H4E H 0.5577 0.0654 0.6967 0.099 Uiso 1 1 calc R D . C5E C 0.6006(6) 0.1201(3) 0.6425(5) 0.090(3) Uani 1 1 d . D . H5E H 0.6633 0.1152 0.6637 0.108 Uiso 1 1 calc R . . C6E C 0.5698(5) 0.1566(3) 0.5908(4) 0.0690(19) Uani 1 1 d . . . H6E H 0.6122 0.1758 0.5767 0.083 Uiso 1 1 calc R D . C1F C 0.3191(4) 0.2062(3) 0.4588(4) 0.0607(13) Uiso 0.55 1 d PG D 1 C2F C 0.2788(5) 0.1809(3) 0.3943(4) 0.0607(13) Uiso 0.55 1 d PG D 1 H2F H 0.3153 0.1679 0.3678 0.073 Uiso 0.55 1 calc PR D 1 C3F C 0.1839(5) 0.1751(3) 0.3693(3) 0.0607(13) Uiso 0.55 1 d PG D 1 H3F H 0.1570 0.1582 0.3261 0.073 Uiso 0.55 1 calc PR D 1 C4F C 0.1293(4) 0.1946(3) 0.4088(4) 0.0607(13) Uiso 0.55 1 d PG D 1 H4F H 0.0659 0.1907 0.3921 0.073 Uiso 0.55 1 calc PR D 1 C5F C 0.1696(5) 0.2199(3) 0.4734(4) 0.0607(13) Uiso 0.55 1 d PG D 1 H5F H 0.1331 0.2329 0.4998 0.073 Uiso 0.55 1 calc PR D 1 C6F C 0.2645(5) 0.2257(3) 0.4983(4) 0.0607(13) Uiso 0.55 1 d PG D 1 H6F H 0.2914 0.2426 0.5415 0.073 Uiso 0.55 1 calc PR D 1 C1F' C 0.3141(5) 0.2012(4) 0.4472(6) 0.0617(17) Uiso 0.45 1 d PG D 2 C2F' C 0.2889(6) 0.1595(4) 0.4031(6) 0.0617(17) Uiso 0.45 1 d PG D 2 H2F' H 0.3338 0.1388 0.3951 0.074 Uiso 0.45 1 calc PR D 2 C3F' C 0.1965(7) 0.1487(3) 0.3708(5) 0.0617(17) Uiso 0.45 1 d PG D 2 H3'F H 0.1796 0.1208 0.3413 0.074 Uiso 0.45 1 calc PR D 2 C4F' C 0.1293(5) 0.1796(4) 0.3826(6) 0.0617(17) Uiso 0.45 1 d PG D 2 H4'F H 0.0674 0.1723 0.3610 0.074 Uiso 0.45 1 calc PR D 2 C5F' C 0.1545(6) 0.2212(3) 0.4267(6) 0.0617(17) Uiso 0.45 1 d PG D 2 H5F' H 0.1095 0.2419 0.4346 0.074 Uiso 0.45 1 calc PR D 2 C6F' C 0.2469(7) 0.2320(3) 0.4590(6) 0.0617(17) Uiso 0.45 1 d PG D 2 H6F' H 0.2637 0.2599 0.4885 0.074 Uiso 0.45 1 calc PR D 2 C1G C 0.3443(4) 0.3463(2) 0.4550(4) 0.0532(15) Uani 1 1 d . D 2 C2G C 0.2912(5) 0.3543(3) 0.5017(4) 0.0638(18) Uani 1 1 d . D 2 H2G H 0.3169 0.3490 0.5513 0.077 Uiso 1 1 calc R D 2 C3G C 0.2024(5) 0.3697(3) 0.4756(5) 0.079(2) Uani 1 1 d . D 2 H3G H 0.1681 0.3752 0.5074 0.094 Uiso 1 1 calc R D 2 C4G C 0.1634(5) 0.3771(3) 0.4031(6) 0.090(3) Uani 1 1 d . D 2 H4G H 0.1024 0.3872 0.3855 0.108 Uiso 1 1 calc R D 2 C5G C 0.2137(6) 0.3698(4) 0.3564(5) 0.102(3) Uani 1 1 d . D 2 H5G H 0.1873 0.3753 0.3070 0.122 Uiso 1 1 calc R D 2 C6G C 0.3046(5) 0.3540(3) 0.3824(4) 0.074(2) Uani 1 1 d . D 2 H6G H 0.3385 0.3487 0.3503 0.089 Uiso 1 1 calc R D 2 C1H C 0.5124(4) 0.3725(2) 0.5615(3) 0.1014(12) Uiso 1 1 d G D 2 C2H C 0.4737(4) 0.4196(2) 0.5577(3) 0.1014(12) Uiso 1 1 d G D 2 H2H H 0.4231 0.4280 0.5187 0.152 Uiso 1 1 calc R D 2 C3H C 0.5108(4) 0.45425(18) 0.6120(4) 0.1014(12) Uiso 1 1 d G D 2 H3H H 0.4850 0.4858 0.6094 0.152 Uiso 1 1 calc R D 2 C4H C 0.5866(4) 0.4417(2) 0.6702(3) 0.1014(12) Uiso 1 1 d G D 2 H4H H 0.6114 0.4649 0.7066 0.152 Uiso 1 1 calc R D 2 C5H C 0.6252(4) 0.3946(2) 0.6741(3) 0.1014(12) Uiso 1 1 d G D 2 H5H H 0.6759 0.3862 0.7130 0.152 Uiso 1 1 calc R D 2 C6H C 0.5881(4) 0.35997(19) 0.6197(4) 0.1014(12) Uiso 1 1 d G D 2 H6H H 0.6140 0.3284 0.6223 0.152 Uiso 1 1 calc R D 2 C1I C 0.6925(4) 0.4265(2) 0.4187(3) 0.0992(12) Uiso 1 1 d G D 2 C2I C 0.7426(4) 0.4660(2) 0.4037(3) 0.0992(12) Uiso 1 1 d G D 2 H2I H 0.7426 0.4721 0.3563 0.149 Uiso 1 1 calc R D 2 C3I C 0.7928(4) 0.4966(2) 0.4597(3) 0.0992(12) Uiso 1 1 d G D 2 H3I H 0.8263 0.5231 0.4497 0.149 Uiso 1 1 calc R D 2 C4I C 0.7928(4) 0.4876(2) 0.5306(3) 0.0992(12) Uiso 1 1 d G D 2 H4I H 0.8264 0.5081 0.5680 0.149 Uiso 1 1 calc R D 2 C5I C 0.7427(4) 0.4480(2) 0.5455(3) 0.0992(12) Uiso 1 1 d G D 2 H5I H 0.7428 0.4420 0.5930 0.149 Uiso 1 1 calc R D 2 C6I C 0.6926(4) 0.4174(2) 0.4896(3) 0.0992(12) Uiso 1 1 d G D 2 H6I H 0.6590 0.3909 0.4996 0.149 Uiso 1 1 calc R D 2 C1J C 0.5584(4) 0.4216(2) 0.2747(3) 0.0455(14) Uani 1 1 d . D 2 C2J C 0.5940(5) 0.4520(2) 0.2311(3) 0.0535(15) Uani 1 1 d . D 2 H2J H 0.6572 0.4536 0.2391 0.064 Uiso 1 1 calc R D 2 C3J C 0.5360(5) 0.4796(3) 0.1761(4) 0.0640(18) Uani 1 1 d . D 2 H3J H 0.5605 0.4999 0.1475 0.077 Uiso 1 1 calc R D 2 C4J C 0.4435(6) 0.4776(3) 0.1631(4) 0.074(2) Uani 1 1 d . D 2 H4J H 0.4051 0.4969 0.1263 0.088 Uiso 1 1 calc R D 2 C5J C 0.4067(5) 0.4472(3) 0.2042(4) 0.075(2) Uani 1 1 d . D 2 H5J H 0.3433 0.4451 0.1947 0.091 Uiso 1 1 calc R D 2 C6J C 0.4643(5) 0.4197(3) 0.2601(4) 0.0621(18) Uani 1 1 d . D 2 H6J H 0.4391 0.3996 0.2883 0.074 Uiso 1 1 calc R D 2 C1K C 0.7994(4) 0.2884(2) 0.2400(3) 0.0430(13) Uani 1 1 d . D 2 C2K C 0.8019(5) 0.2435(2) 0.2054(3) 0.0508(15) Uani 1 1 d . D 2 H2K H 0.7474 0.2264 0.1844 0.061 Uiso 1 1 calc R D 2 C3K C 0.8844(5) 0.2238(3) 0.2017(4) 0.0640(19) Uani 1 1 d . D 2 H3K H 0.8856 0.1933 0.1791 0.077 Uiso 1 1 calc R D 2 C4K C 0.9642(5) 0.2497(3) 0.2319(4) 0.071(2) Uani 1 1 d . D 2 H4K H 1.0200 0.2366 0.2303 0.086 Uiso 1 1 calc R D 2 C5K C 0.9625(5) 0.2946(4) 0.2641(4) 0.084(3) Uani 1 1 d . D 2 H5K H 1.0169 0.3122 0.2834 0.101 Uiso 1 1 calc R D 2 C6K C 0.8797(4) 0.3144(3) 0.2684(4) 0.0634(18) Uani 1 1 d . D 2 H6K H 0.8789 0.3451 0.2904 0.076 Uiso 1 1 calc R D 2 C1L C 0.6403(4) 0.3431(2) 0.1586(3) 0.0417(13) Uani 1 1 d . D 2 C2L C 0.6949(4) 0.3720(2) 0.1280(3) 0.0536(15) Uani 1 1 d . D 2 H2L H 0.7570 0.3759 0.1526 0.064 Uiso 1 1 calc R D 2 C3L C 0.6577(5) 0.3948(3) 0.0618(4) 0.0653(19) Uani 1 1 d . D 2 H3L H 0.6948 0.4139 0.0417 0.078 Uiso 1 1 calc R D 2 C4L C 0.5665(6) 0.3895(3) 0.0258(4) 0.072(2) Uani 1 1 d . D 2 H4L H 0.5415 0.4051 -0.0187 0.087 Uiso 1 1 calc R D 2 C5L C 0.5123(5) 0.3617(3) 0.0542(4) 0.073(2) Uani 1 1 d . D 2 H5L H 0.4503 0.3579 0.0289 0.088 Uiso 1 1 calc R D 2 C6L C 0.5482(4) 0.3385(3) 0.1210(3) 0.0560(16) Uani 1 1 d . D 2 H6L H 0.5101 0.3198 0.1406 0.067 Uiso 1 1 calc R D 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0492(3) 0.0442(3) 0.0496(3) 0.0003(2) 0.0194(2) -0.0042(2) Ag2 0.0540(3) 0.0502(3) 0.0491(3) -0.0101(2) 0.0249(2) -0.0065(2) Ag3 0.0676(3) 0.0541(3) 0.0635(3) 0.0074(2) 0.0390(3) 0.0043(2) S1 0.0458(9) 0.0829(13) 0.0715(11) -0.0302(10) 0.0207(8) -0.0065(9) S2 0.0444(8) 0.0581(10) 0.0464(8) -0.0007(7) 0.0155(7) -0.0029(7) O1 0.086(4) 0.078(4) 0.180(7) 0.015(4) 0.066(4) 0.008(3) C1 0.052(4) 0.073(5) 0.059(4) 0.002(4) 0.018(3) 0.001(3) C2 0.045(4) 0.100(6) 0.090(6) -0.007(5) 0.012(4) 0.000(4) O2 0.075(4) 0.214(8) 0.058(3) -0.019(4) 0.027(3) -0.011(4) C3 0.055(4) 0.101(6) 0.053(4) 0.007(4) 0.012(4) -0.021(4) N1 0.091(5) 0.052(4) 0.077(4) 0.030(3) 0.032(4) 0.008(3) O3 0.100(5) 0.137(6) 0.111(5) 0.018(4) 0.033(4) -0.020(4) O4 0.258(12) 0.112(6) 0.186(9) 0.066(6) -0.053(8) -0.095(7) O5 0.190(9) 0.111(6) 0.196(9) 0.061(6) 0.026(7) 0.013(6) C5 0.048(3) 0.034(3) 0.042(3) -0.005(2) 0.012(3) -0.006(2) C6 0.062(4) 0.055(4) 0.044(3) -0.005(3) 0.027(3) -0.001(3) C7 0.036(3) 0.041(3) 0.044(3) -0.003(2) 0.013(2) -0.005(2) P1 0.0413(8) 0.0422(8) 0.0410(8) 0.0003(6) 0.0124(6) -0.0032(6) P2 0.0415(8) 0.0384(8) 0.0442(8) -0.0018(6) 0.0172(7) -0.0050(6) P3 0.0475(9) 0.0469(9) 0.0426(8) -0.0006(7) 0.0226(7) 0.0008(7) P4 0.0492(9) 0.0464(9) 0.0471(9) -0.0040(7) 0.0228(7) -0.0002(7) P5 0.0452(9) 0.0403(8) 0.0461(9) -0.0015(6) 0.0197(7) 0.0005(6) P6 0.0386(8) 0.0393(8) 0.0398(8) -0.0013(6) 0.0145(6) -0.0010(6) C1A 0.042(3) 0.070(4) 0.043(3) 0.000(3) 0.015(3) 0.000(3) C2A 0.070(5) 0.094(6) 0.045(4) 0.016(4) 0.020(3) 0.009(4) C3A 0.085(6) 0.147(10) 0.061(6) 0.027(6) 0.022(5) 0.017(6) C4A 0.065(5) 0.193(12) 0.043(5) 0.012(6) 0.012(4) 0.007(7) C5A 0.070(5) 0.154(9) 0.059(5) -0.037(6) 0.017(4) -0.039(6) C6A 0.079(5) 0.099(6) 0.050(4) -0.017(4) 0.016(4) -0.026(5) C1B 0.043(3) 0.038(3) 0.052(3) 0.004(3) 0.019(3) -0.001(2) C2B 0.045(4) 0.061(4) 0.048(4) 0.001(3) 0.010(3) 0.000(3) C3B 0.051(4) 0.072(5) 0.075(5) 0.012(4) 0.008(4) -0.001(4) C4B 0.042(4) 0.079(5) 0.117(7) 0.021(5) 0.016(4) 0.011(4) C5B 0.076(6) 0.066(5) 0.113(7) -0.008(5) 0.040(5) 0.013(4) C6B 0.061(4) 0.054(4) 0.075(5) -0.010(3) 0.019(4) 0.002(3) C1C 0.045(3) 0.044(3) 0.045(3) 0.003(3) 0.018(3) -0.009(3) C2C 0.057(4) 0.055(4) 0.056(4) 0.001(3) 0.012(3) 0.004(3) C3C 0.072(5) 0.066(5) 0.076(5) 0.011(4) 0.021(4) 0.017(4) C4C 0.055(5) 0.089(6) 0.082(6) 0.028(5) 0.015(4) 0.015(4) C5C 0.065(5) 0.087(6) 0.060(5) 0.013(4) 0.002(4) -0.009(4) C6C 0.060(4) 0.055(4) 0.058(4) 0.003(3) 0.018(3) -0.009(3) C1D 0.045(3) 0.044(3) 0.055(4) 0.000(3) 0.021(3) -0.006(3) C2D 0.081(5) 0.074(5) 0.056(4) -0.004(4) 0.027(4) -0.024(4) C3D 0.089(6) 0.081(5) 0.077(5) 0.015(4) 0.044(5) -0.017(5) C4D 0.060(5) 0.091(6) 0.099(7) 0.024(5) 0.020(5) -0.026(4) C5D 0.070(6) 0.135(9) 0.100(7) 0.030(6) -0.002(5) -0.050(6) C6D 0.070(5) 0.102(6) 0.072(5) 0.024(5) 0.008(4) -0.036(5) C1E 0.055(4) 0.049(3) 0.044(3) -0.002(3) 0.021(3) 0.001(3) C2E 0.068(5) 0.072(5) 0.069(5) 0.019(4) 0.032(4) 0.008(4) C3E 0.090(6) 0.081(6) 0.084(6) 0.031(4) 0.045(5) 0.003(5) C4E 0.104(7) 0.073(5) 0.074(5) 0.026(4) 0.032(5) 0.023(5) C5E 0.081(6) 0.100(7) 0.087(6) 0.028(5) 0.019(5) 0.023(5) C6E 0.066(5) 0.074(5) 0.070(5) 0.015(4) 0.027(4) 0.004(4) C1G 0.055(4) 0.048(4) 0.060(4) -0.007(3) 0.023(3) -0.003(3) C2G 0.060(4) 0.066(4) 0.075(5) -0.003(4) 0.034(4) 0.004(3) C3G 0.066(5) 0.077(5) 0.103(7) -0.027(5) 0.040(5) -0.005(4) C4G 0.048(4) 0.104(7) 0.113(8) -0.025(6) 0.020(5) 0.008(4) C5G 0.074(6) 0.147(9) 0.072(6) -0.006(6) 0.002(5) 0.025(6) C6G 0.065(5) 0.092(6) 0.066(5) -0.003(4) 0.021(4) 0.011(4) C1J 0.048(3) 0.038(3) 0.053(4) -0.006(3) 0.019(3) 0.004(3) C2J 0.059(4) 0.049(4) 0.054(4) 0.007(3) 0.021(3) -0.001(3) C3J 0.079(5) 0.055(4) 0.057(4) 0.005(3) 0.019(4) 0.001(4) C4J 0.081(6) 0.063(5) 0.067(5) 0.005(4) 0.007(4) 0.014(4) C5J 0.050(4) 0.081(5) 0.089(6) 0.004(4) 0.010(4) 0.013(4) C6J 0.055(4) 0.059(4) 0.074(5) 0.006(3) 0.022(4) 0.010(3) C1K 0.048(3) 0.046(3) 0.039(3) 0.005(3) 0.018(3) 0.003(3) C2K 0.061(4) 0.045(3) 0.056(4) 0.001(3) 0.032(3) 0.001(3) C3K 0.084(5) 0.059(4) 0.067(4) 0.005(3) 0.048(4) 0.017(4) C4K 0.058(5) 0.100(6) 0.063(5) 0.008(4) 0.029(4) 0.026(4) C5K 0.045(4) 0.134(8) 0.069(5) -0.028(5) 0.010(4) 0.002(4) C6K 0.040(4) 0.081(5) 0.068(4) -0.018(4) 0.014(3) 0.001(3) C1L 0.042(3) 0.045(3) 0.038(3) -0.004(2) 0.011(3) 0.004(2) C2L 0.053(4) 0.060(4) 0.048(4) 0.002(3) 0.015(3) -0.005(3) C3L 0.084(5) 0.063(4) 0.055(4) 0.009(3) 0.030(4) 0.000(4) C4L 0.088(6) 0.072(5) 0.053(4) 0.013(4) 0.014(4) 0.019(4) C5L 0.053(4) 0.089(6) 0.064(5) 0.005(4) -0.002(4) 0.017(4) C6L 0.047(4) 0.065(4) 0.056(4) 0.006(3) 0.015(3) 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 P1 2.4503(16) . ? Ag1 S1 2.4893(18) . ? Ag1 P6 2.4927(15) . ? Ag1 Ag2 3.2321(6) . ? Ag2 P3 2.4868(15) . ? Ag2 P2 2.4936(15) . ? Ag2 S2 2.5928(16) . ? Ag2 Ag3 3.0945(7) . ? Ag3 P4 2.4658(15) . ? Ag3 P5 2.4922(16) . ? Ag3 S2 2.6978(17) . ? Ag3 S1 2.7800(18) . ? S1 C1 1.748(7) . ? S2 C3 1.732(7) . ? O1 C1 1.208(9) . ? C1 C2 1.495(10) . ? O2 C3 1.182(9) . ? C3 C4' 1.592(8) . ? C3 C4 1.592(7) . ? C3 C4" 1.592(7) . ? C4 C4' 0.85(3) . ? C4 C4" 1.776(16) . ? C4' C4" 1.01(3) . ? N1 O4 1.1461 . ? N1 O5 1.1733 . ? N1 O3 1.2788 . ? C5 P2 1.819(3) . ? C5 P1 1.840(3) . ? C6 P4 1.840(6) . ? C6 P3 1.841(6) . ? C7 P5 1.825(5) . ? C7 P6 1.849(5) . ? P1 C1A 1.821(6) . ? P1 C1B 1.824(6) . ? P2 C1C 1.824(6) . ? P2 C1D 1.833(6) . ? P3 C1F 1.789(6) . ? P3 C1E 1.828(6) . ? P3 C1F' 1.888(7) . ? P4 C1G 1.823(7) . ? P4 C1H 1.841(5) . ? P5 C1J 1.822(6) . ? P5 C1I 1.842(5) . ? P6 C1L 1.828(6) . ? P6 C1K 1.837(6) . ? C1A C2A 1.381(9) . ? C1A C6A 1.400(10) . ? C2A C3A 1.379(11) . ? C3A C4A 1.359(14) . ? C4A C5A 1.351(14) . ? C5A C6A 1.390(10) . ? C1B C2B 1.385(8) . ? C1B C6B 1.384(9) . ? C2B C3B 1.370(9) . ? C3B C4B 1.380(11) . ? C4B C5B 1.349(11) . ? C5B C6B 1.383(10) . ? C1C C6C 1.378(8) . ? C1C C2C 1.403(9) . ? C2C C3C 1.372(9) . ? C3C C4C 1.368(11) . ? C4C C5C 1.371(11) . ? C5C C6C 1.379(10) . ? C1D C6D 1.377(9) . ? C1D C2D 1.379(9) . ? C2D C3D 1.400(10) . ? C3D C4D 1.335(11) . ? C4D C5D 1.348(12) . ? C5D C6D 1.392(10) . ? C1E C6E 1.386(9) . ? C1E C2E 1.389(9) . ? C2E C3E 1.390(10) . ? C3E C4E 1.347(11) . ? C4E C5E 1.391(12) . ? C5E C6E 1.377(10) . ? C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C2F C3F 1.3900 . ? C3F C4F 1.3900 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? C1F' C2F' 1.3900 . ? C1F' C6F' 1.3900 . ? C2F' C3F' 1.3900 . ? C3F' C4F' 1.3900 . ? C4F' C5F' 1.3900 . ? C5F' C6F' 1.3900 . ? C1G C6G 1.365(10) . ? C1G C2G 1.397(9) . ? C2G C3G 1.361(10) . ? C3G C4G 1.361(12) . ? C4G C5G 1.363(12) . ? C5G C6G 1.391(11) . ? C1H C2H 1.3900 . ? C1H C6H 1.3900 . ? C2H C3H 1.3900 . ? C3H C4H 1.3900 . ? C4H C5H 1.3900 . ? C5H C6H 1.3900 . ? C1I C2I 1.3900 . ? C1I C6I 1.3900 . ? C2I C3I 1.3900 . ? C3I C4I 1.3900 . ? C4I C5I 1.3900 . ? C5I C6I 1.3900 . ? C1J C6J 1.379(9) . ? C1J C2J 1.394(8) . ? C2J C3J 1.378(9) . ? C3J C4J 1.358(10) . ? C4J C5J 1.372(11) . ? C5J C6J 1.383(10) . ? C1K C6K 1.373(9) . ? C1K C2K 1.385(8) . ? C2K C3K 1.388(9) . ? C3K C4K 1.372(11) . ? C4K C5K 1.360(11) . ? C5K C6K 1.396(10) . ? C1L C6L 1.379(8) . ? C1L C2L 1.391(8) . ? C2L C3L 1.378(9) . ? C3L C4L 1.363(10) . ? C4L C5L 1.348(11) . ? C5L C6L 1.389(9) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P1 Ag1 S1 121.38(6) . . ? P1 Ag1 P6 122.59(5) . . ? S1 Ag1 P6 112.81(6) . . ? P1 Ag1 Ag2 88.64(4) . . ? S1 Ag1 Ag2 67.23(5) . . ? P6 Ag1 Ag2 130.90(4) . . ? P3 Ag2 P2 115.61(5) . . ? P3 Ag2 S2 118.28(5) . . ? P2 Ag2 S2 113.19(5) . . ? P3 Ag2 Ag3 88.57(4) . . ? P2 Ag2 Ag3 154.56(4) . . ? S2 Ag2 Ag3 55.80(4) . . ? P3 Ag2 Ag1 148.75(4) . . ? P2 Ag2 Ag1 87.45(4) . . ? S2 Ag2 Ag1 64.66(4) . . ? Ag3 Ag2 Ag1 67.136(15) . . ? P4 Ag3 P5 128.82(5) . . ? P4 Ag3 S2 117.67(5) . . ? P5 Ag3 S2 95.62(5) . . ? P4 Ag3 S1 110.37(6) . . ? P5 Ag3 S1 99.91(6) . . ? S2 Ag3 S1 99.67(5) . . ? P4 Ag3 Ag2 91.75(4) . . ? P5 Ag3 Ag2 138.82(4) . . ? S2 Ag3 Ag2 52.64(4) . . ? S1 Ag3 Ag2 66.39(5) . . ? C1 S1 Ag1 111.3(3) . . ? C1 S1 Ag3 132.0(2) . . ? Ag1 S1 Ag3 83.05(5) . . ? C3 S2 Ag2 103.1(2) . . ? C3 S2 Ag3 97.5(3) . . ? Ag2 S2 Ag3 71.56(4) . . ? O1 C1 C2 120.0(7) . . ? O1 C1 S1 124.1(6) . . ? C2 C1 S1 115.9(6) . . ? O2 C3 C4' 116.0(12) . . ? O2 C3 C4 115.4(9) . . ? C4' C3 C4 31.1(10) . . ? O2 C3 C4" 102.4(6) . . ? C4' C3 C4" 36.9(10) . . ? C4 C3 C4" 67.8(7) . . ? O2 C3 S2 127.6(6) . . ? C4' C3 S2 116.0(11) . . ? C4 C3 S2 111.8(8) . . ? C4" C3 S2 115.6(4) . . ? C4' C4 C3 74.4(5) . . ? C4' C4 C4" 19.0(7) . . ? C3 C4 C4" 56.1(4) . . ? C4 C4' C4" 145.1(9) . . ? C4 C4' C3 74.5(5) . . ? C4" C4' C3 71.6(5) . . ? C4' C4" C3 71.5(5) . . ? C4' C4" C4 16.0(6) . . ? C3 C4" C4 56.1(4) . . ? O4 N1 O5 121.3 . . ? O4 N1 O3 123.2 . . ? O5 N1 O3 111.3 . . ? P2 C5 P1 113.77(19) . . ? P4 C6 P3 115.3(3) . . ? P5 C7 P6 115.7(3) . . ? C1A P1 C1B 106.0(3) . . ? C1A P1 C5 102.1(2) . . ? C1B P1 C5 106.2(2) . . ? C1A P1 Ag1 111.8(2) . . ? C1B P1 Ag1 114.20(19) . . ? C5 P1 Ag1 115.39(12) . . ? C5 P2 C1C 105.5(2) . . ? C5 P2 C1D 103.0(2) . . ? C1C P2 C1D 101.6(3) . . ? C5 P2 Ag2 116.44(12) . . ? C1C P2 Ag2 113.53(19) . . ? C1D P2 Ag2 115.2(2) . . ? C1F P3 C1E 102.6(4) . . ? C1F P3 C6 104.0(3) . . ? C1E P3 C6 101.0(3) . . ? C1F P3 C1F' 7.3(5) . . ? C1E P3 C1F' 103.9(4) . . ? C6 P3 C1F' 110.5(4) . . ? C1F P3 Ag2 121.0(3) . . ? C1E P3 Ag2 111.0(2) . . ? C6 P3 Ag2 114.8(2) . . ? C1F' P3 Ag2 114.3(3) . . ? C1G P4 C6 105.4(3) . . ? C1G P4 C1H 102.2(3) . . ? C6 P4 C1H 101.9(3) . . ? C1G P4 Ag3 116.6(2) . . ? C6 P4 Ag3 113.4(2) . . ? C1H P4 Ag3 115.6(2) . . ? C1J P5 C7 104.8(3) . . ? C1J P5 C1I 105.6(3) . . ? C7 P5 C1I 100.4(3) . . ? C1J P5 Ag3 117.6(2) . . ? C7 P5 Ag3 114.59(19) . . ? C1I P5 Ag3 112.0(2) . . ? C1L P6 C1K 103.0(2) . . ? C1L P6 C7 105.8(3) . . ? C1K P6 C7 102.3(3) . . ? C1L P6 Ag1 110.02(19) . . ? C1K P6 Ag1 115.73(19) . . ? C7 P6 Ag1 118.47(18) . . ? C2A C1A C6A 118.7(6) . . ? C2A C1A P1 118.0(5) . . ? C6A C1A P1 123.3(5) . . ? C3A C2A C1A 120.4(9) . . ? C4A C3A C2A 120.3(9) . . ? C5A C4A C3A 120.5(9) . . ? C4A C5A C6A 120.8(9) . . ? C5A C6A C1A 119.2(8) . . ? C2B C1B C6B 118.4(6) . . ? C2B C1B P1 117.2(5) . . ? C6B C1B P1 124.3(5) . . ? C3B C2B C1B 120.7(6) . . ? C2B C3B C4B 120.1(7) . . ? C5B C4B C3B 119.8(7) . . ? C4B C5B C6B 120.8(8) . . ? C5B C6B C1B 120.2(7) . . ? C6C C1C C2C 118.7(6) . . ? C6C C1C P2 119.6(5) . . ? C2C C1C P2 121.8(5) . . ? C3C C2C C1C 120.0(7) . . ? C4C C3C C2C 120.5(7) . . ? C3C C4C C5C 120.1(7) . . ? C4C C5C C6C 120.1(7) . . ? C1C C6C C5C 120.6(7) . . ? C6D C1D C2D 118.1(6) . . ? C6D C1D P2 123.3(5) . . ? C2D C1D P2 118.6(5) . . ? C1D C2D C3D 120.7(7) . . ? C4D C3D C2D 120.1(7) . . ? C3D C4D C5D 120.2(7) . . ? C4D C5D C6D 121.2(8) . . ? C1D C6D C5D 119.6(8) . . ? C6E C1E C2E 118.2(6) . . ? C6E C1E P3 118.3(5) . . ? C2E C1E P3 123.4(5) . . ? C1E C2E C3E 120.2(7) . . ? C4E C3E C2E 120.9(7) . . ? C3E C4E C5E 119.9(7) . . ? C6E C5E C4E 119.6(8) . . ? C5E C6E C1E 121.1(7) . . ? C2F C1F C6F 120.0 . . ? C2F C1F P3 117.4(5) . . ? C6F C1F P3 122.6(5) . . ? C3F C2F C1F 120.0 . . ? C2F C3F C4F 120.0 . . ? C5F C4F C3F 120.0 . . ? C4F C5F C6F 120.0 . . ? C5F C6F C1F 120.0 . . ? C2F' C1F' C6F' 120.0 . . ? C2F' C1F' P3 115.9(6) . . ? C6F' C1F' P3 124.1(6) . . ? C1F' C2F' C3F' 120.0 . . ? C4F' C3F' C2F' 120.0 . . ? C3F' C4F' C5F' 120.0 . . ? C4F' C5F' C6F' 120.0 . . ? C5F' C6F' C1F' 120.0 . . ? C6G C1G C2G 118.4(7) . . ? C6G C1G P4 120.0(5) . . ? C2G C1G P4 121.6(5) . . ? C3G C2G C1G 120.9(7) . . ? C2G C3G C4G 120.3(8) . . ? C3G C4G C5G 120.0(8) . . ? C4G C5G C6G 120.2(8) . . ? C1G C6G C5G 120.2(8) . . ? C2H C1H C6H 120.0 . . ? C2H C1H P4 120.0(4) . . ? C6H C1H P4 120.0(4) . . ? C1H C2H C3H 120.0 . . ? C4H C3H C2H 120.0 . . ? C3H C4H C5H 120.0 . . ? C6H C5H C4H 120.0 . . ? C5H C6H C1H 120.0 . . ? C2I C1I C6I 120.0 . . ? C2I C1I P5 122.6(4) . . ? C6I C1I P5 117.4(4) . . ? C1I C2I C3I 120.0 . . ? C4I C3I C2I 120.0 . . ? C3I C4I C5I 120.0 . . ? C4I C5I C6I 120.0 . . ? C5I C6I C1I 120.0 . . ? C6J C1J C2J 118.0(6) . . ? C6J C1J P5 117.7(5) . . ? C2J C1J P5 124.3(5) . . ? C3J C2J C1J 120.3(6) . . ? C4J C3J C2J 120.9(7) . . ? C3J C4J C5J 119.9(7) . . ? C4J C5J C6J 119.7(7) . . ? C1J C6J C5J 121.3(7) . . ? C6K C1K C2K 119.0(6) . . ? C6K C1K P6 123.3(5) . . ? C2K C1K P6 117.7(5) . . ? C1K C2K C3K 121.0(6) . . ? C4K C3K C2K 119.1(7) . . ? C5K C4K C3K 120.6(7) . . ? C4K C5K C6K 120.4(7) . . ? C1K C6K C5K 119.9(7) . . ? C6L C1L C2L 118.1(6) . . ? C6L C1L P6 119.7(5) . . ? C2L C1L P6 122.2(5) . . ? C3L C2L C1L 120.7(6) . . ? C4L C3L C2L 119.9(7) . . ? C5L C4L C3L 120.5(7) . . ? C4L C5L C6L 120.5(7) . . ? C1L C6L C5L 120.3(6) . . ? _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.720 _refine_diff_density_min -1.235 _refine_diff_density_rms 0.093 #=====END ################################################### data_compound4 #data_tcd21 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C90 H78 Ag3 Cl3 O6 P6 S2' _chemical_formula_weight 1935.42 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'P' 'P' 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' '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 monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.8545(8) _cell_length_b 25.3496(10) _cell_length_c 17.8933(7) _cell_angle_alpha 90.00 _cell_angle_beta 102.325(1) _cell_angle_gamma 90.00 _cell_volume 8798.2(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8192 _cell_measurement_theta_min 2.06 _cell_measurement_theta_max 25.0 _exptl_crystal_description 'rectangular shape, cut' _exptl_crystal_colour colorless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.28 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_diffrn 1.461 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3920 _exptl_absorpt_coefficient_mu 0.960 _exptl_absorpt_correction_type 'sadabs (Sheldrick, 1996)' _exptl_absorpt_correction_T_min 0.6523 _exptl_absorpt_correction_T_max 0.8016 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 46754 _diffrn_reflns_av_R_equivalents 0.0477 _diffrn_reflns_av_sigmaI/netI 0.0541 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_theta_min 1.90 _diffrn_reflns_theta_max 26.37 _reflns_number_total 17602 _reflns_number_gt 12294 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker AXS, SMART' _computing_cell_refinement 'Bruker AXS, SAINT' _computing_data_reduction 'Bruker AXS, SAINT' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker AXS, SHELXTL' _computing_publication_material 'Bruker AXS, SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0782P)^2^+52.4194P] 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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 17602 _refine_ls_number_parameters 901 _refine_ls_number_restraints 104 _refine_ls_R_factor_all 0.1229 _refine_ls_R_factor_gt 0.0863 _refine_ls_wR_factor_ref 0.2213 _refine_ls_wR_factor_gt 0.1998 _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_restrained_S_all 1.100 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ag1 Ag 0.26387(3) 0.46577(2) 0.58258(4) 0.04832(17) Uani 1 1 d . A . Ag2 Ag 0.20617(4) 0.48386(3) 0.76752(4) 0.05364(19) Uani 1 1 d . A . Ag3 Ag 0.26606(3) 0.38188(3) 0.70752(4) 0.05064(18) Uani 1 1 d . A . P1 P 0.25508(11) 0.56266(8) 0.58502(13) 0.0470(5) Uani 1 1 d . . . P2 P 0.15358(12) 0.56466(8) 0.69922(13) 0.0491(5) Uani 1 1 d . . . P3 P 0.17042(13) 0.43197(9) 0.86873(13) 0.0528(5) Uani 1 1 d . . . P4 P 0.23960(12) 0.33354(9) 0.81932(12) 0.0493(5) Uani 1 1 d . . . P5 P 0.33208(12) 0.32307(8) 0.63542(13) 0.0487(5) Uani 1 1 d . . . P6 P 0.33661(11) 0.41147(8) 0.51974(12) 0.0457(5) Uani 1 1 d . . . S1 S 0.15479(11) 0.42793(8) 0.61429(12) 0.0493(5) Uani 1 1 d . . . S2 S 0.32988(12) 0.47468(9) 0.75183(13) 0.0559(5) Uani 1 1 d . . . O1 O 0.1612(3) 0.3597(3) 0.5058(4) 0.0692(18) Uani 1 1 d . . . O2 O 0.3588(9) 0.4297(9) 0.8886(9) 0.067(5) Uiso 0.50 1 d PD . . O2A O 0.3437(17) 0.4465(17) 0.8962(17) 0.095(15) Uiso 0.25 1 d PD A . O2B O 0.3737(11) 0.4170(11) 0.8749(13) 0.054(8) Uiso 0.25 1 d PD A . C1 C 0.1260(4) 0.3772(3) 0.5470(5) 0.0499(19) Uani 1 1 d . A . C2 C 0.0539(4) 0.3573(3) 0.5434(5) 0.0481(19) Uani 1 1 d D . . C3 C 0.0329(5) 0.3128(4) 0.4991(6) 0.071(3) Uani 1 1 d . A . H3 H 0.0635 0.2953 0.4749 0.086 Uiso 1 1 calc R . . C4 C -0.0343(6) 0.2947(5) 0.4912(7) 0.086(3) Uani 1 1 d . . . H4 H -0.0489 0.2659 0.4597 0.104 Uiso 1 1 calc R A . C5 C -0.0788(5) 0.3180(5) 0.5280(7) 0.078(3) Uani 1 1 d . A . H5 H -0.1233 0.3050 0.5231 0.093 Uiso 1 1 calc R . . C6 C -0.0577(5) 0.3606(4) 0.5724(7) 0.076(3) Uani 1 1 d . . . H6 H -0.0883 0.3769 0.5979 0.091 Uiso 1 1 calc R A . C7 C 0.0081(5) 0.3804(4) 0.5805(6) 0.064(2) Uani 1 1 d . A . H7 H 0.0214 0.4097 0.6114 0.077 Uiso 1 1 calc R . . C8 C 0.3788(5) 0.4583(4) 0.8415(7) 0.070(3) Uani 1 1 d . A . C9 C 0.4495(5) 0.4810(5) 0.8636(7) 0.135(2) Uiso 1 1 d G . . C10 C 0.4986(6) 0.4553(4) 0.9184(6) 0.135(2) Uiso 1 1 d G A . H10 H 0.4869 0.4248 0.9416 0.162 Uiso 1 1 calc R . . C11 C 0.5653(5) 0.4751(4) 0.9385(6) 0.135(2) Uiso 1 1 d G A . H11 H 0.5982 0.4578 0.9752 0.162 Uiso 1 1 calc R . . C12 C 0.5829(5) 0.5206(5) 0.9039(7) 0.135(2) Uiso 1 1 d G A . H12 H 0.6275 0.5339 0.9174 0.162 Uiso 1 1 calc R . . C13 C 0.5337(6) 0.5464(4) 0.8491(6) 0.135(2) Uiso 1 1 d G A . H13 H 0.5455 0.5769 0.8259 0.162 Uiso 1 1 calc R . . C14 C 0.4670(5) 0.5266(5) 0.8290(6) 0.135(2) Uiso 1 1 d G A . H14 H 0.4341 0.5438 0.7923 0.162 Uiso 1 1 calc R . . C15 C 0.1740(5) 0.5879(4) 0.6080(5) 0.059(2) Uani 1 1 d . . . H15A H 0.1360 0.5782 0.5665 0.071 Uiso 1 1 calc R . . H15B H 0.1763 0.6261 0.6094 0.071 Uiso 1 1 calc R . . C16 C 0.2250(5) 0.3740(3) 0.8995(5) 0.056(2) Uani 1 1 d . A . H16A H 0.2692 0.3857 0.9292 0.067 Uiso 1 1 calc R . . H16B H 0.2034 0.3523 0.9325 0.067 Uiso 1 1 calc R . . C17 C 0.3252(4) 0.3405(3) 0.5341(4) 0.0459(18) Uani 1 1 d . A . H17A H 0.3599 0.3212 0.5145 0.055 Uiso 1 1 calc R . . H17B H 0.2804 0.3297 0.5050 0.055 Uiso 1 1 calc R . . C1A C 0.2472(4) 0.5882(4) 0.4867(5) 0.055(2) Uani 1 1 d . . . C2A C 0.2601(6) 0.6412(4) 0.4724(7) 0.078(3) Uani 1 1 d . . . H2A H 0.2720 0.6652 0.5124 0.094 Uiso 1 1 calc R . . C3A C 0.2546(7) 0.6571(6) 0.3965(9) 0.094(4) Uani 1 1 d . . . H3A H 0.2640 0.6919 0.3859 0.113 Uiso 1 1 calc R . . C4A C 0.2359(6) 0.6226(7) 0.3382(8) 0.099(5) Uani 1 1 d . . . H4A H 0.2322 0.6342 0.2882 0.119 Uiso 1 1 calc R . . C5A C 0.2224(6) 0.5716(6) 0.3512(6) 0.088(4) Uani 1 1 d . . . H5A H 0.2093 0.5485 0.3102 0.106 Uiso 1 1 calc R . . C6A C 0.2281(5) 0.5535(5) 0.4255(6) 0.071(3) Uani 1 1 d . . . H6A H 0.2191 0.5183 0.4345 0.085 Uiso 1 1 calc R . . C1B C 0.3260(5) 0.6014(3) 0.6408(5) 0.058(2) Uani 1 1 d . . . C2B C 0.3914(5) 0.5839(4) 0.6391(6) 0.069(3) Uani 1 1 d . . . H2B H 0.3976 0.5524 0.6148 0.083 Uiso 1 1 calc R . . C3B C 0.4478(6) 0.6140(6) 0.6739(8) 0.098(4) Uani 1 1 d . . . H3B H 0.4921 0.6030 0.6722 0.117 Uiso 1 1 calc R . . C4B C 0.4381(8) 0.6606(6) 0.7115(9) 0.116(5) Uani 1 1 d . . . H4B H 0.4754 0.6815 0.7340 0.139 Uiso 1 1 calc R . . C5B C 0.3732(8) 0.6746(6) 0.7143(9) 0.122(6) Uani 1 1 d . . . H5B H 0.3665 0.7047 0.7415 0.146 Uiso 1 1 calc R . . C6B C 0.3180(7) 0.6466(5) 0.6793(9) 0.103(5) Uani 1 1 d . . . H6B H 0.2739 0.6582 0.6813 0.124 Uiso 1 1 calc R . . C1C C 0.0592(4) 0.5608(3) 0.6731(5) 0.051(2) Uani 1 1 d . . . C2C C 0.0255(5) 0.5359(4) 0.6094(6) 0.068(3) Uani 1 1 d . . . H2C H 0.0506 0.5223 0.5753 0.081 Uiso 1 1 calc R . . C3C C -0.0459(7) 0.5299(5) 0.5933(7) 0.089(3) Uani 1 1 d . . . H3C H -0.0680 0.5130 0.5486 0.107 Uiso 1 1 calc R . . C4C C -0.0830(5) 0.5489(4) 0.6430(8) 0.081(3) Uani 1 1 d . . . H4C H -0.1307 0.5452 0.6324 0.097 Uiso 1 1 calc R . . C5C C -0.0503(6) 0.5732(5) 0.7084(8) 0.091(4) Uani 1 1 d . . . H5C H -0.0753 0.5854 0.7433 0.109 Uiso 1 1 calc R . . C6C C 0.0195(5) 0.5797(4) 0.7226(7) 0.078(3) Uani 1 1 d . . . H6C H 0.0412 0.5973 0.7668 0.094 Uiso 1 1 calc R . . C1D C 0.1680(5) 0.6215(4) 0.7636(6) 0.063(2) Uani 1 1 d . . . C2D C 0.1476(6) 0.6722(4) 0.7430(8) 0.089(4) Uani 1 1 d . . . H2D H 0.1294 0.6801 0.6919 0.107 Uiso 1 1 calc R . . C3D C 0.1538(8) 0.7110(5) 0.7968(11) 0.110(5) Uani 1 1 d . . . H3D H 0.1410 0.7453 0.7817 0.132 Uiso 1 1 calc R . . C4D C 0.1785(10) 0.7004(7) 0.8723(11) 0.135(7) Uani 1 1 d . . . H4D H 0.1820 0.7270 0.9087 0.163 Uiso 1 1 calc R . . C5D C 0.1976(12) 0.6513(7) 0.8930(10) 0.162(8) Uani 1 1 d . . . H5D H 0.2131 0.6434 0.9446 0.195 Uiso 1 1 calc R . . C6D C 0.1947(8) 0.6119(5) 0.8396(8) 0.103(4) Uani 1 1 d . . . H6D H 0.2110 0.5784 0.8552 0.123 Uiso 1 1 calc R . . C1E C 0.0819(5) 0.4084(3) 0.8446(5) 0.056(2) Uani 1 1 d . A . C2E C 0.0353(6) 0.4354(5) 0.7906(6) 0.077(3) Uani 1 1 d . . . H2E H 0.0503 0.4642 0.7662 0.093 Uiso 1 1 calc R A . C3E C -0.0325(7) 0.4212(6) 0.7716(8) 0.106(5) Uani 1 1 d . A . H3E H -0.0630 0.4411 0.7359 0.127 Uiso 1 1 calc R . . C4E C -0.0567(7) 0.3776(6) 0.8047(8) 0.097(4) Uani 1 1 d . . . H4E H -0.1024 0.3669 0.7906 0.117 Uiso 1 1 calc R A . C5E C -0.0094(6) 0.3508(5) 0.8596(8) 0.090(4) Uani 1 1 d . A . H5E H -0.0242 0.3219 0.8838 0.109 Uiso 1 1 calc R . . C6E C 0.0581(6) 0.3653(4) 0.8795(7) 0.079(3) Uani 1 1 d . . . H6E H 0.0884 0.3462 0.9166 0.094 Uiso 1 1 calc R A . C1F C 0.1798(5) 0.4679(4) 0.9601(5) 0.052(3) Uiso 0.70 1 d PG A 1 C2F C 0.1351(5) 0.4606(4) 1.0094(6) 0.080(4) Uiso 0.70 1 d PG A 1 H2F H 0.0994 0.4362 0.9974 0.096 Uiso 1 1 calc R A 1 C3F C 0.1437(6) 0.4898(5) 1.0765(6) 0.110(6) Uiso 0.70 1 d PG A 1 H3F H 0.1138 0.4849 1.1094 0.132 Uiso 1 1 calc R A 1 C4F C 0.1970(7) 0.5262(5) 1.0944(6) 0.101(6) Uiso 0.70 1 d PG A 1 H4F H 0.2027 0.5458 1.1393 0.121 Uiso 1 1 calc R A 1 C5F C 0.2417(6) 0.5335(4) 1.0452(7) 0.101(6) Uiso 0.70 1 d PG A 1 H5F H 0.2774 0.5579 1.0571 0.121 Uiso 1 1 calc R A 1 C6F C 0.2331(5) 0.5043(4) 0.9780(6) 0.073(4) Uiso 0.70 1 d PG A 1 H6F H 0.2630 0.5092 0.9451 0.088 Uiso 1 1 calc R A 1 C1F' C 0.171(3) 0.4696(16) 0.954(2) 0.132(9) Uiso 0.30 1 d PG A 2 C2F' C 0.1089(19) 0.4857(17) 0.972(2) 0.132(9) Uiso 0.30 1 d PG . 2 C3F' C 0.1097(19) 0.5190(17) 1.034(3) 0.132(9) Uiso 0.30 1 d PG A 2 C4F' C 0.172(2) 0.5361(16) 1.078(2) 0.132(9) Uiso 0.30 1 d PG A 2 C5F' C 0.2338(18) 0.5200(19) 1.060(3) 0.132(9) Uiso 0.30 1 d PG A 2 C6F' C 0.233(2) 0.4867(18) 0.998(3) 0.132(9) Uiso 0.30 1 d PG A 2 C1G C 0.1663(4) 0.2880(3) 0.7983(5) 0.052(2) Uani 1 1 d . A 2 C2G C 0.1156(5) 0.2972(4) 0.7355(5) 0.067(3) Uani 1 1 d . A 2 H2G H 0.1196 0.3257 0.7040 0.080 Uiso 1 1 calc R A 2 C3G C 0.0580(6) 0.2650(5) 0.7174(7) 0.086(3) Uani 1 1 d . A 2 H3G H 0.0232 0.2719 0.6747 0.103 Uiso 1 1 calc R A 2 C4G C 0.0534(6) 0.2223(5) 0.7643(7) 0.084(3) Uani 1 1 d . A 2 H4G H 0.0155 0.1999 0.7528 0.100 Uiso 1 1 calc R A 2 C5G C 0.1034(6) 0.2132(4) 0.8262(7) 0.077(3) Uani 1 1 d . A 2 H5G H 0.1000 0.1841 0.8568 0.092 Uiso 1 1 calc R A 2 C6G C 0.1601(5) 0.2462(4) 0.8457(6) 0.063(2) Uani 1 1 d . A 2 H6G H 0.1935 0.2402 0.8900 0.076 Uiso 1 1 calc R A 2 C1H C 0.3128(5) 0.2911(3) 0.8621(5) 0.054(2) Uani 1 1 d . A 2 C2H C 0.3218(5) 0.2440(4) 0.8246(6) 0.064(2) Uani 1 1 d . A 2 H2H H 0.2875 0.2323 0.7841 0.076 Uiso 1 1 calc R A 2 C3H C 0.3809(6) 0.2150(4) 0.8471(7) 0.076(3) Uani 1 1 d . A 2 H3H H 0.3862 0.1838 0.8215 0.091 Uiso 1 1 calc R A 2 C4H C 0.4315(6) 0.2309(5) 0.9058(7) 0.080(3) Uani 1 1 d . A 2 H4H H 0.4715 0.2111 0.9204 0.096 Uiso 1 1 calc R A 2 C5H C 0.4228(6) 0.2773(5) 0.9438(7) 0.080(3) Uani 1 1 d . A 2 H5H H 0.4575 0.2885 0.9841 0.096 Uiso 1 1 calc R A 2 C6H C 0.3632(5) 0.3072(4) 0.9229(6) 0.069(3) Uani 1 1 d . A 2 H6H H 0.3574 0.3378 0.9496 0.083 Uiso 1 1 calc R A 2 C1I C 0.2999(5) 0.2554(3) 0.6238(5) 0.056(2) Uani 1 1 d . A 2 C2I C 0.2283(7) 0.2482(5) 0.6059(6) 0.087(3) Uani 1 1 d . A 2 H2I H 0.1996 0.2776 0.6010 0.104 Uiso 1 1 calc R A 2 C3I C 0.1992(8) 0.1984(5) 0.5953(7) 0.100(4) Uani 1 1 d . A 2 H3I H 0.1516 0.1943 0.5829 0.121 Uiso 1 1 calc R A 2 C4I C 0.2410(10) 0.1559(5) 0.6031(7) 0.101(5) Uani 1 1 d . A 2 H4I H 0.2217 0.1224 0.5968 0.121 Uiso 1 1 calc R A 2 C5I C 0.3098(10) 0.1611(5) 0.6198(8) 0.108(5) Uani 1 1 d . A 2 H5I H 0.3374 0.1312 0.6245 0.130 Uiso 1 1 calc R A 2 C6I C 0.3404(7) 0.2109(4) 0.6304(7) 0.079(3) Uani 1 1 d . A 2 H6I H 0.3881 0.2140 0.6418 0.095 Uiso 1 1 calc R A 2 C1J C 0.4225(5) 0.3175(3) 0.6787(5) 0.058(2) Uani 1 1 d . A 2 C2J C 0.4429(6) 0.3341(4) 0.7550(6) 0.076(3) Uani 1 1 d . A 2 H2J H 0.4105 0.3472 0.7808 0.092 Uiso 1 1 calc R A 2 C3J C 0.5112(8) 0.3307(5) 0.7916(8) 0.099(4) Uani 1 1 d . A 2 H3J H 0.5237 0.3404 0.8429 0.119 Uiso 1 1 calc R A 2 C4J C 0.5607(7) 0.3140(6) 0.7560(11) 0.108(5) Uani 1 1 d . A 2 H4J H 0.6067 0.3135 0.7816 0.130 Uiso 1 1 calc R A 2 C5J C 0.5417(6) 0.2976(5) 0.6805(9) 0.093(4) Uani 1 1 d . A 2 H5J H 0.5749 0.2851 0.6552 0.111 Uiso 1 1 calc R A 2 C6J C 0.4737(6) 0.2999(4) 0.6431(7) 0.074(3) Uani 1 1 d . A 2 H6J H 0.4617 0.2892 0.5922 0.089 Uiso 1 1 calc R A 2 C1K C 0.3163(5) 0.4180(3) 0.4160(5) 0.051(2) Uani 1 1 d . A 2 C2K C 0.3500(7) 0.4540(4) 0.3796(6) 0.081(3) Uani 1 1 d . A 2 H2K H 0.3863 0.4735 0.4079 0.098 Uiso 1 1 calc R A 2 C3K C 0.3305(8) 0.4616(5) 0.3016(7) 0.103(5) Uani 1 1 d . A 2 H3K H 0.3543 0.4856 0.2776 0.124 Uiso 1 1 calc R A 2 C4K C 0.2761(7) 0.4339(4) 0.2590(6) 0.080(3) Uani 1 1 d . A 2 H4K H 0.2624 0.4395 0.2066 0.096 Uiso 1 1 calc R A 2 C5K C 0.2426(5) 0.3982(5) 0.2941(6) 0.072(3) Uani 1 1 d . A 2 H5K H 0.2066 0.3785 0.2656 0.086 Uiso 1 1 calc R A 2 C6K C 0.2620(5) 0.3908(4) 0.3723(5) 0.061(2) Uani 1 1 d . A 2 H6K H 0.2377 0.3670 0.3960 0.074 Uiso 1 1 calc R A 2 C1L C 0.4288(4) 0.4197(3) 0.5489(5) 0.051(2) Uani 1 1 d . A 2 C2L C 0.4549(5) 0.4410(4) 0.6210(5) 0.059(2) Uani 1 1 d . A 2 H2L H 0.4250 0.4552 0.6492 0.071 Uiso 1 1 calc R A 2 C3L C 0.5253(6) 0.4412(4) 0.6512(7) 0.078(3) Uani 1 1 d . A 2 H3L H 0.5419 0.4548 0.7000 0.093 Uiso 1 1 calc R A 2 C4L C 0.5705(6) 0.4218(5) 0.6102(9) 0.090(4) Uani 1 1 d . A 2 H4L H 0.6176 0.4218 0.6311 0.108 Uiso 1 1 calc R A 2 C5L C 0.5460(6) 0.4022(5) 0.5381(8) 0.086(4) Uani 1 1 d . A 2 H5L H 0.5769 0.3898 0.5098 0.103 Uiso 1 1 calc R A 2 C6L C 0.4752(5) 0.4006(4) 0.5066(6) 0.068(3) Uani 1 1 d . A 2 H6L H 0.4591 0.3869 0.4578 0.081 Uiso 1 1 calc R A 2 Cl1 Cl 0.22085(17) 0.79516(13) 0.6190(2) 0.0928(9) Uani 1 1 d D B 2 O3 O 0.2352(14) 0.7604(8) 0.5629(11) 0.165(5) Uiso 0.50 1 d PD B 2 O4 O 0.2646(10) 0.7793(9) 0.6908(9) 0.165(5) Uiso 0.50 1 d PD B 2 O5 O 0.1523(7) 0.7923(10) 0.6306(14) 0.165(5) Uiso 0.50 1 d PD B 2 O6 O 0.2375(12) 0.8468(6) 0.6049(12) 0.165(5) Uiso 0.50 1 d PD B 2 O3A O 0.2145(12) 0.7441(6) 0.5869(13) 0.172(6) Uiso 0.50 1 d PD C 1 O4A O 0.1614(9) 0.8250(9) 0.5886(13) 0.172(6) Uiso 0.50 1 d PD D 1 O5A O 0.2778(10) 0.8210(9) 0.5967(13) 0.172(6) Uiso 0.50 1 d PD E 1 O6A O 0.2346(12) 0.7926(10) 0.6981(8) 0.172(6) Uiso 0.50 1 d PD F 1 C1S C -0.0400(13) 0.1109(5) 0.5401(15) 0.111(2) Uiso 0.50 1 d PD . . Cl2A Cl 0.0158(7) 0.1572(5) 0.5764(8) 0.111(2) Uiso 0.30 1 d PD G . Cl3A Cl -0.0199(7) 0.0523(4) 0.5792(9) 0.111(2) Uiso 0.30 1 d PD G . Cl2 Cl -0.0163(11) 0.1660(6) 0.5766(12) 0.111(2) Uiso 0.20 1 d PD G 2 Cl3 Cl -0.0475(11) 0.0574(6) 0.5773(13) 0.111(2) Uiso 0.20 1 d PD . 2 C2S C 0.629(2) 0.3037(7) 1.010(2) 0.169(3) Uiso 0.50 1 d PD H 2 H2S1 H 0.6211 0.3153 0.9574 0.202 Uiso 0.50 1 calc PR H 2 H2S2 H 0.6782 0.3053 1.0300 0.202 Uiso 0.50 1 calc PR H 2 Cl4 Cl 0.5966(6) 0.3478(4) 1.0542(7) 0.169(3) Uiso 0.50 1 d PD H 2 Cl5 Cl 0.6097(6) 0.2435(5) 1.0069(7) 0.169(3) Uiso 0.50 1 d PD H 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Ag1 0.0558(4) 0.0389(3) 0.0512(4) 0.0020(3) 0.0135(3) 0.0002(3) Ag2 0.0589(4) 0.0504(4) 0.0525(4) 0.0062(3) 0.0139(3) 0.0089(3) Ag3 0.0589(4) 0.0484(4) 0.0459(4) 0.0049(3) 0.0141(3) 0.0029(3) P1 0.0462(12) 0.0381(10) 0.0576(13) 0.0065(9) 0.0132(10) 0.0005(9) P2 0.0504(13) 0.0435(11) 0.0552(13) 0.0049(9) 0.0155(10) 0.0055(9) P3 0.0622(14) 0.0491(12) 0.0490(12) 0.0054(10) 0.0161(11) 0.0102(10) P4 0.0597(13) 0.0465(12) 0.0429(11) 0.0100(9) 0.0136(10) 0.0077(10) P5 0.0609(14) 0.0397(11) 0.0487(12) 0.0037(9) 0.0192(10) 0.0034(10) P6 0.0559(13) 0.0381(10) 0.0459(11) 0.0022(9) 0.0169(10) -0.0008(9) S1 0.0434(11) 0.0500(11) 0.0524(12) 0.0002(9) 0.0056(9) -0.0014(9) S2 0.0504(12) 0.0660(14) 0.0503(12) -0.0033(10) 0.0083(10) -0.0067(10) O1 0.058(4) 0.087(5) 0.065(4) -0.020(4) 0.019(3) -0.005(3) C1 0.049(5) 0.053(5) 0.045(5) 0.007(4) 0.005(4) 0.003(4) C2 0.043(5) 0.047(4) 0.052(5) 0.001(4) 0.004(4) -0.001(4) C3 0.073(7) 0.074(7) 0.069(6) -0.014(5) 0.019(5) -0.016(5) C4 0.081(8) 0.080(8) 0.092(8) -0.019(6) 0.002(6) -0.033(6) C5 0.050(6) 0.086(8) 0.090(8) 0.019(6) 0.000(5) -0.009(6) C6 0.060(6) 0.068(7) 0.102(9) 0.006(6) 0.025(6) 0.006(5) C7 0.058(6) 0.060(6) 0.076(6) -0.002(5) 0.017(5) -0.004(5) C8 0.048(5) 0.054(6) 0.105(8) 0.008(5) 0.010(5) -0.002(4) C15 0.054(5) 0.061(5) 0.064(6) 0.016(4) 0.016(4) 0.013(4) C16 0.066(6) 0.061(5) 0.040(4) 0.010(4) 0.010(4) 0.014(4) C17 0.060(5) 0.032(4) 0.049(5) -0.004(3) 0.019(4) 0.001(3) C1A 0.051(5) 0.057(5) 0.058(5) 0.022(4) 0.016(4) 0.010(4) C2A 0.084(8) 0.060(6) 0.097(8) 0.026(6) 0.035(6) 0.011(5) C3A 0.084(9) 0.086(9) 0.116(11) 0.051(8) 0.033(8) 0.013(7) C4A 0.076(8) 0.133(13) 0.092(10) 0.067(9) 0.027(7) 0.029(8) C5A 0.082(8) 0.128(11) 0.054(6) 0.021(7) 0.011(5) 0.019(7) C6A 0.077(7) 0.076(7) 0.057(6) 0.012(5) 0.006(5) 0.006(5) C1B 0.065(6) 0.049(5) 0.064(6) -0.002(4) 0.019(5) -0.017(4) C2B 0.057(6) 0.064(6) 0.086(7) -0.008(5) 0.013(5) -0.005(5) C3B 0.063(7) 0.128(12) 0.100(9) 0.001(8) 0.012(6) -0.028(7) C4B 0.110(12) 0.108(11) 0.125(12) -0.025(9) 0.014(9) -0.066(9) C5B 0.103(11) 0.117(12) 0.154(14) -0.074(10) 0.048(10) -0.049(9) C6B 0.090(9) 0.077(8) 0.153(13) -0.052(8) 0.046(8) -0.025(7) C1C 0.053(5) 0.038(4) 0.064(5) 0.002(4) 0.016(4) 0.006(4) C2C 0.061(6) 0.081(7) 0.061(6) -0.006(5) 0.014(5) 0.014(5) C3C 0.083(9) 0.095(9) 0.085(8) -0.003(7) 0.008(7) 0.002(7) C4C 0.045(6) 0.069(7) 0.122(10) 0.001(7) 0.001(6) 0.003(5) C5C 0.056(7) 0.097(9) 0.126(11) -0.029(8) 0.035(7) -0.001(6) C6C 0.062(6) 0.082(7) 0.096(8) -0.034(6) 0.028(6) 0.000(5) C1D 0.062(6) 0.054(5) 0.077(7) -0.001(5) 0.021(5) -0.001(4) C2D 0.088(8) 0.054(6) 0.129(11) -0.006(6) 0.032(7) 0.003(6) C3D 0.134(12) 0.049(7) 0.157(15) -0.026(8) 0.056(11) -0.004(7) C4D 0.201(19) 0.087(11) 0.128(14) -0.063(10) 0.056(13) -0.029(11) C5D 0.26(2) 0.095(12) 0.116(13) -0.042(10) 0.002(14) -0.030(14) C6D 0.147(13) 0.061(7) 0.088(9) -0.019(6) -0.003(8) -0.006(7) C1E 0.069(6) 0.047(5) 0.054(5) 0.004(4) 0.019(4) 0.011(4) C2E 0.065(7) 0.087(8) 0.082(7) 0.017(6) 0.020(6) 0.003(6) C3E 0.078(9) 0.123(11) 0.113(11) 0.053(9) 0.012(7) 0.011(8) C4E 0.064(7) 0.120(11) 0.109(10) -0.008(8) 0.020(7) -0.018(7) C5E 0.076(8) 0.083(8) 0.120(10) 0.016(7) 0.036(7) -0.008(6) C6E 0.074(7) 0.077(7) 0.089(8) 0.025(6) 0.026(6) 0.006(6) C1G 0.055(5) 0.050(5) 0.054(5) 0.005(4) 0.019(4) 0.003(4) C2G 0.079(7) 0.064(6) 0.056(6) 0.017(5) 0.010(5) -0.006(5) C3G 0.079(8) 0.080(8) 0.092(8) 0.014(6) 0.002(6) -0.012(6) C4G 0.069(7) 0.082(8) 0.096(9) 0.006(7) 0.008(6) -0.014(6) C5G 0.089(8) 0.067(7) 0.084(8) 0.024(6) 0.038(7) 0.005(6) C6G 0.069(6) 0.055(5) 0.069(6) 0.018(5) 0.025(5) 0.000(5) C1H 0.064(6) 0.047(5) 0.051(5) 0.012(4) 0.011(4) 0.006(4) C2H 0.065(6) 0.060(6) 0.070(6) 0.014(5) 0.024(5) 0.014(5) C3H 0.073(7) 0.069(7) 0.092(8) 0.018(6) 0.033(6) 0.015(6) C4H 0.076(8) 0.078(8) 0.091(8) 0.039(6) 0.026(7) 0.025(6) C5H 0.063(7) 0.084(8) 0.085(8) 0.023(6) -0.002(5) 0.007(6) C6H 0.074(7) 0.069(6) 0.061(6) 0.012(5) 0.010(5) 0.015(5) C1I 0.078(7) 0.048(5) 0.045(5) 0.003(4) 0.017(4) 0.000(4) C2I 0.105(10) 0.069(7) 0.079(8) 0.018(6) 0.005(7) -0.013(6) C3I 0.126(11) 0.074(8) 0.091(9) 0.008(7) 0.000(8) -0.034(8) C4I 0.180(15) 0.060(7) 0.058(7) 0.003(5) 0.011(8) -0.039(9) C5I 0.188(17) 0.046(6) 0.100(10) 0.009(6) 0.052(11) 0.000(9) C6I 0.105(9) 0.046(5) 0.096(8) 0.006(5) 0.044(7) 0.001(5) C1J 0.058(6) 0.051(5) 0.063(6) 0.014(4) 0.009(4) 0.009(4) C2J 0.068(7) 0.077(7) 0.078(7) 0.016(6) 0.003(6) 0.004(5) C3J 0.102(10) 0.104(10) 0.079(8) 0.019(7) -0.007(7) 0.007(8) C4J 0.054(7) 0.094(10) 0.163(15) 0.034(10) -0.009(9) 0.015(7) C5J 0.052(7) 0.085(8) 0.139(12) 0.013(8) 0.014(7) 0.015(6) C6J 0.077(7) 0.062(6) 0.085(7) 0.012(5) 0.022(6) 0.014(5) C1K 0.069(6) 0.043(4) 0.042(4) -0.001(3) 0.013(4) 0.005(4) C2K 0.121(10) 0.067(6) 0.055(6) 0.007(5) 0.017(6) -0.037(6) C3K 0.158(13) 0.094(9) 0.058(7) 0.011(6) 0.025(8) -0.043(9) C4K 0.117(10) 0.077(7) 0.046(5) 0.001(5) 0.014(6) 0.003(7) C5K 0.067(6) 0.085(7) 0.060(6) -0.002(5) 0.006(5) 0.003(5) C6K 0.054(5) 0.074(6) 0.059(6) 0.006(5) 0.016(4) 0.000(5) C1L 0.057(5) 0.042(4) 0.058(5) 0.001(4) 0.021(4) -0.002(4) C2L 0.062(6) 0.053(5) 0.067(6) -0.006(4) 0.023(5) -0.005(4) C3L 0.068(7) 0.070(7) 0.092(8) 0.007(6) 0.010(6) -0.010(5) C4L 0.049(6) 0.090(9) 0.128(11) 0.021(8) 0.010(7) -0.007(6) C5L 0.063(7) 0.079(8) 0.130(11) 0.009(7) 0.054(7) 0.009(6) C6L 0.073(7) 0.062(6) 0.078(7) -0.001(5) 0.038(5) -0.001(5) Cl1 0.095(2) 0.087(2) 0.100(2) -0.0154(17) 0.0288(18) 0.0025(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 Ag1 P6 2.437(2) . ? Ag1 P1 2.463(2) . ? Ag1 S1 2.541(2) . ? Ag1 Ag3 3.0792(9) . ? Ag2 P3 2.462(2) . ? Ag2 P2 2.497(2) . ? Ag2 S2 2.542(2) . ? Ag2 Ag3 3.1296(9) . ? Ag3 P4 2.496(2) . ? Ag3 P5 2.515(2) . ? Ag3 S2 2.709(2) . ? Ag3 S1 2.730(2) . ? P1 C1B 1.828(9) . ? P1 C1A 1.850(8) . ? P1 C15 1.858(9) . ? P2 C1D 1.828(10) . ? P2 C1C 1.834(9) . ? P2 C15 1.859(9) . ? P3 C1F' 1.80(3) . ? P3 C1E 1.818(10) . ? P3 C16 1.840(8) . ? P3 C1F 1.846(9) . ? P4 C1G 1.833(9) . ? P4 C16 1.836(9) . ? P4 C1H 1.839(9) . ? P5 C1J 1.802(9) . ? P5 C1I 1.827(9) . ? P5 C17 1.843(8) . ? P6 C1L 1.805(9) . ? P6 C1K 1.822(8) . ? P6 C17 1.838(7) . ? S1 C1 1.772(9) . ? S2 C8 1.739(11) . ? O1 C1 1.203(10) . ? O2 O2B 0.53(3) . ? O2 O2A 0.55(5) . ? O2 C8 1.24(2) . ? O2A O2B 1.07(5) . ? O2A C8 1.35(4) . ? O2B C8 1.22(3) . ? C1 C2 1.506(11) . ? C2 C7 1.369(12) . ? C2 C3 1.390(12) . ? C3 C4 1.389(14) . ? C4 C5 1.346(16) . ? C5 C6 1.353(15) . ? C6 C7 1.378(14) . ? C8 C9 1.490(12) . ? C9 C10 1.3900 . ? C9 C14 1.3900 . ? C10 C11 1.3900 . ? C11 C12 1.3900 . ? C12 C13 1.3900 . ? C13 C14 1.3900 . ? C1A C6A 1.391(14) . ? C1A C2A 1.403(13) . ? C2A C3A 1.399(16) . ? C3A C4A 1.351(19) . ? C4A C5A 1.351(18) . ? C5A C6A 1.389(14) . ? C1B C6B 1.365(14) . ? C1B C2B 1.377(13) . ? C2B C3B 1.388(15) . ? C3B C4B 1.391(19) . ? C4B C5B 1.35(2) . ? C5B C6B 1.344(17) . ? C1C C2C 1.350(13) . ? C1C C6C 1.391(12) . ? C2C C3C 1.393(15) . ? C3C C4C 1.359(16) . ? C4C C5C 1.360(16) . ? C5C C6C 1.363(14) . ? C1D C6D 1.372(16) . ? C1D C2D 1.374(14) . ? C2D C3D 1.364(17) . ? C3D C4D 1.36(2) . ? C4D C5D 1.33(2) . ? C5D C6D 1.374(18) . ? C1E C2E 1.371(13) . ? C1E C6E 1.392(13) . ? C2E C3E 1.365(16) . ? C3E C4E 1.387(17) . ? C4E C5E 1.384(18) . ? C5E C6E 1.361(16) . ? C1F C2F 1.3900 . ? C1F C6F 1.3900 . ? C2F C3F 1.3900 . ? C3F C4F 1.3900 . ? C4F C5F 1.3900 . ? C5F C6F 1.3900 . ? C1F' C2F' 1.3900 . ? C1F' C6F' 1.3900 . ? C2F' C3F' 1.3900 . ? C2F' Cl3 2.26(5) 2_556 ? C3F' C4F' 1.3900 . ? C4F' C5F' 1.3900 . ? C5F' C6F' 1.3900 . ? C1G C2G 1.361(13) . ? C1G C6G 1.378(12) . ? C2G C3G 1.386(14) . ? C3G C4G 1.385(15) . ? C4G C5G 1.341(15) . ? C5G C6G 1.386(14) . ? C1H C6H 1.374(13) . ? C1H C2H 1.399(13) . ? C2H C3H 1.370(14) . ? C3H C4H 1.351(16) . ? C4H C5H 1.387(16) . ? C5H C6H 1.389(14) . ? C1I C6I 1.375(13) . ? C1I C2I 1.400(15) . ? C2I C3I 1.385(16) . ? C3I C4I 1.35(2) . ? C4I C5I 1.34(2) . ? C5I C6I 1.396(16) . ? C1J C6J 1.384(13) . ? C1J C2J 1.404(14) . ? C2J C3J 1.376(16) . ? C3J C4J 1.349(19) . ? C4J C5J 1.39(2) . ? C5J C6J 1.374(15) . ? C1K C6K 1.374(13) . ? C1K C2K 1.374(12) . ? C2K C3K 1.381(15) . ? C3K C4K 1.374(16) . ? C4K C5K 1.354(15) . ? C5K C6K 1.382(13) . ? C1L C2L 1.393(12) . ? C1L C6L 1.398(12) . ? C2L C3L 1.386(14) . ? C3L C4L 1.367(16) . ? C4L C5L 1.371(17) . ? C5L C6L 1.400(15) . ? Cl1 O6 1.386(13) . ? Cl1 O3 1.409(13) . ? Cl1 O5 1.423(13) . ? Cl1 O4 1.446(13) . ? C1S Cl3 1.532(16) . ? C1S Cl2 1.571(16) . ? C1S Cl2A 1.648(17) . ? C1S Cl3A 1.656(17) . ? Cl2A Cl2 0.68(2) . ? Cl3A Cl3 0.56(3) . ? Cl3 C2F' 2.3(4) 2_546 ? C2S Cl5 1.571(17) . ? C2S Cl4 1.580(17) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag P6 Ag1 P1 128.51(7) . . ? P6 Ag1 S1 120.47(7) . . ? P1 Ag1 S1 107.79(7) . . ? P6 Ag1 Ag3 91.54(5) . . ? P1 Ag1 Ag3 131.74(6) . . ? S1 Ag1 Ag3 57.16(5) . . ? P3 Ag2 P2 129.95(8) . . ? P3 Ag2 S2 117.99(8) . . ? P2 Ag2 S2 109.52(8) . . ? P3 Ag2 Ag3 90.08(6) . . ? P2 Ag2 Ag3 131.26(6) . . ? S2 Ag2 Ag3 55.91(6) . . ? P4 Ag3 P5 110.00(7) . . ? P4 Ag3 S2 110.92(8) . . ? P5 Ag3 S2 113.72(8) . . ? P4 Ag3 S1 114.74(7) . . ? P5 Ag3 S1 112.48(7) . . ? S2 Ag3 S1 94.27(7) . . ? P4 Ag3 Ag1 161.51(6) . . ? P5 Ag3 Ag1 88.00(5) . . ? S2 Ag3 Ag1 63.00(5) . . ? S1 Ag3 Ag1 51.45(5) . . ? P4 Ag3 Ag2 88.29(5) . . ? P5 Ag3 Ag2 160.60(6) . . ? S2 Ag3 Ag2 50.99(5) . . ? S1 Ag3 Ag2 62.57(5) . . ? Ag1 Ag3 Ag2 74.40(2) . . ? C1B P1 C1A 103.3(4) . . ? C1B P1 C15 107.3(5) . . ? C1A P1 C15 100.9(4) . . ? C1B P1 Ag1 119.7(3) . . ? C1A P1 Ag1 108.9(3) . . ? C15 P1 Ag1 114.5(3) . . ? C1D P2 C1C 102.5(4) . . ? C1D P2 C15 105.6(5) . . ? C1C P2 C15 101.3(4) . . ? C1D P2 Ag2 110.2(3) . . ? C1C P2 Ag2 112.3(3) . . ? C15 P2 Ag2 122.9(3) . . ? C1F' P3 C1E 101.6(16) . . ? C1F' P3 C16 106.0(15) . . ? C1E P3 C16 106.6(4) . . ? C1F' P3 C1F 6.1(18) . . ? C1E P3 C1F 106.4(4) . . ? C16 P3 C1F 100.8(4) . . ? C1F' P3 Ag2 113.1(14) . . ? C1E P3 Ag2 114.6(3) . . ? C16 P3 Ag2 113.8(3) . . ? C1F P3 Ag2 113.4(3) . . ? C1G P4 C16 105.1(4) . . ? C1G P4 C1H 103.8(4) . . ? C16 P4 C1H 104.1(4) . . ? C1G P4 Ag3 116.0(3) . . ? C16 P4 Ag3 116.6(3) . . ? C1H P4 Ag3 109.8(3) . . ? C1J P5 C1I 105.5(4) . . ? C1J P5 C17 107.4(4) . . ? C1I P5 C17 99.3(4) . . ? C1J P5 Ag3 114.0(3) . . ? C1I P5 Ag3 114.0(3) . . ? C17 P5 Ag3 115.2(3) . . ? C1L P6 C1K 105.9(4) . . ? C1L P6 C17 102.7(4) . . ? C1K P6 C17 103.0(4) . . ? C1L P6 Ag1 117.7(3) . . ? C1K P6 Ag1 113.3(3) . . ? C17 P6 Ag1 112.7(3) . . ? C1 S1 Ag1 106.8(3) . . ? C1 S1 Ag3 101.9(3) . . ? Ag1 S1 Ag3 71.38(6) . . ? C8 S2 Ag2 106.4(4) . . ? C8 S2 Ag3 101.4(3) . . ? Ag2 S2 Ag3 73.09(6) . . ? O2B O2 O2A 164(9) . . ? O2B O2 C8 76(5) . . ? O2A O2 C8 89(6) . . ? O2 O2A O2B 8(4) . . ? O2 O2A C8 67(5) . . ? O2B O2A C8 59(2) . . ? O2 O2B O2A 8(5) . . ? O2 O2B C8 79(5) . . ? O2A O2B C8 72(3) . . ? O1 C1 C2 121.4(8) . . ? O1 C1 S1 122.6(7) . . ? C2 C1 S1 116.0(6) . . ? C7 C2 C3 118.3(8) . . ? C7 C2 C1 124.1(8) . . ? C3 C2 C1 117.6(8) . . ? C4 C3 C2 119.4(10) . . ? C5 C4 C3 121.4(11) . . ? C4 C5 C6 119.0(10) . . ? C5 C6 C7 121.4(10) . . ? C2 C7 C6 120.4(10) . . ? O2B C8 O2 24.9(16) . . ? O2B C8 O2A 49(2) . . ? O2 C8 O2A 24(2) . . ? O2B C8 C9 111.9(12) . . ? O2 C8 C9 117.7(11) . . ? O2A C8 C9 119.7(12) . . ? O2B C8 S2 124.6(10) . . ? O2 C8 S2 124.8(9) . . ? O2A C8 S2 116.7(13) . . ? C9 C8 S2 117.5(8) . . ? C10 C9 C14 120.0 . . ? C10 C9 C8 119.1(9) . . ? C14 C9 C8 120.9(9) . . ? C9 C10 C11 120.0 . . ? C10 C11 C12 120.0 . . ? C13 C12 C11 120.0 . . ? C12 C13 C14 120.0 . . ? C13 C14 C9 120.0 . . ? P1 C15 P2 116.5(5) . . ? P4 C16 P3 113.2(4) . . ? P6 C17 P5 112.7(4) . . ? C6A C1A C2A 119.5(9) . . ? C6A C1A P1 118.7(7) . . ? C2A C1A P1 121.8(8) . . ? C3A C2A C1A 118.2(12) . . ? C4A C3A C2A 121.1(12) . . ? C3A C4A C5A 121.3(12) . . ? C4A C5A C6A 120.1(13) . . ? C5A C6A C1A 119.9(11) . . ? C6B C1B C2B 119.6(10) . . ? C6B C1B P1 124.5(9) . . ? C2B C1B P1 115.8(7) . . ? C1B C2B C3B 119.2(11) . . ? C2B C3B C4B 120.1(12) . . ? C5B C4B C3B 118.3(12) . . ? C6B C5B C4B 122.4(13) . . ? C5B C6B C1B 120.4(12) . . ? C2C C1C C6C 116.9(9) . . ? C2C C1C P2 122.4(7) . . ? C6C C1C P2 120.5(7) . . ? C1C C2C C3C 121.6(10) . . ? C4C C3C C2C 119.8(11) . . ? C3C C4C C5C 119.8(11) . . ? C4C C5C C6C 119.7(11) . . ? C5C C6C C1C 122.1(10) . . ? C6D C1D C2D 117.4(11) . . ? C6D C1D P2 117.4(8) . . ? C2D C1D P2 124.8(9) . . ? C3D C2D C1D 120.5(14) . . ? C4D C3D C2D 121.1(13) . . ? C5D C4D C3D 118.8(14) . . ? C4D C5D C6D 121.2(17) . . ? C1D C6D C5D 120.8(14) . . ? C2E C1E C6E 117.8(10) . . ? C2E C1E P3 118.4(7) . . ? C6E C1E P3 123.8(8) . . ? C3E C2E C1E 121.7(11) . . ? C2E C3E C4E 121.1(12) . . ? C5E C4E C3E 116.8(12) . . ? C6E C5E C4E 122.3(11) . . ? C5E C6E C1E 120.3(11) . . ? C2F C1F C6F 120.0 . . ? C2F C1F P3 122.6(6) . . ? C6F C1F P3 117.4(6) . . ? C1F C2F C3F 120.0 . . ? C4F C3F C2F 120.0 . . ? C5F C4F C3F 120.0 . . ? C6F C5F C4F 120.0 . . ? C5F C6F C1F 120.0 . . ? C2F' C1F' C6F' 120.0 . . ? C2F' C1F' P3 121(3) . . ? C6F' C1F' P3 119(3) . . ? C1F' C2F' C3F' 120.0 . . ? C1F' C2F' Cl3 125(2) . 2_556 ? C3F' C2F' Cl3 75(2) . 2_556 ? C4F' C3F' C2F' 120.0 . . ? C5F' C4F' C3F' 120.0 . . ? C4F' C5F' C6F' 120.0 . . ? C5F' C6F' C1F' 120.0 . . ? C2G C1G C6G 119.6(9) . . ? C2G C1G P4 118.5(7) . . ? C6G C1G P4 121.9(7) . . ? C1G C2G C3G 121.4(9) . . ? C4G C3G C2G 118.4(11) . . ? C5G C4G C3G 120.2(11) . . ? C4G C5G C6G 121.5(10) . . ? C1G C6G C5G 118.9(10) . . ? C6H C1H C2H 119.2(9) . . ? C6H C1H P4 122.1(7) . . ? C2H C1H P4 118.0(7) . . ? C3H C2H C1H 120.4(10) . . ? C4H C3H C2H 121.1(11) . . ? C3H C4H C5H 119.0(10) . . ? C4H C5H C6H 121.3(11) . . ? C1H C6H C5H 119.0(10) . . ? C6I C1I C2I 117.3(10) . . ? C6I C1I P5 125.2(8) . . ? C2I C1I P5 117.5(8) . . ? C3I C2I C1I 121.5(12) . . ? C4I C3I C2I 119.1(14) . . ? C5I C4I C3I 121.3(12) . . ? C4I C5I C6I 120.8(13) . . ? C1I C6I C5I 120.0(13) . . ? C6J C1J C2J 117.1(10) . . ? C6J C1J P5 126.2(8) . . ? C2J C1J P5 116.7(8) . . ? C3J C2J C1J 119.7(12) . . ? C4J C3J C2J 122.5(14) . . ? C3J C4J C5J 118.8(12) . . ? C6J C5J C4J 119.7(12) . . ? C5J C6J C1J 122.1(12) . . ? C6K C1K C2K 117.8(8) . . ? C6K C1K P6 120.6(7) . . ? C2K C1K P6 121.2(7) . . ? C1K C2K C3K 120.7(10) . . ? C4K C3K C2K 120.5(11) . . ? C5K C4K C3K 119.3(10) . . ? C4K C5K C6K 120.1(10) . . ? C1K C6K C5K 121.5(9) . . ? C2L C1L C6L 118.5(9) . . ? C2L C1L P6 117.9(7) . . ? C6L C1L P6 123.2(7) . . ? C3L C2L C1L 120.5(9) . . ? C4L C3L C2L 120.8(11) . . ? C3L C4L C5L 119.6(11) . . ? C4L C5L C6L 120.9(10) . . ? C1L C6L C5L 119.5(10) . . ? O6 Cl1 O3 111.6(10) . . ? O6 Cl1 O5 110.3(10) . . ? O3 Cl1 O5 114.7(16) . . ? O6 Cl1 O4 107.6(10) . . ? O3 Cl1 O4 106.6(10) . . ? O5 Cl1 O4 105.6(10) . . ? Cl3 C1S Cl2 131(2) . . ? Cl3 C1S Cl2A 125(2) . . ? Cl2 C1S Cl2A 24.1(8) . . ? Cl3 C1S Cl3A 19.6(10) . . ? Cl2 C1S Cl3A 126.8(19) . . ? Cl2A C1S Cl3A 113.0(15) . . ? Cl2 Cl2A C1S 71.6(14) . . ? Cl3 Cl3A C1S 67.5(17) . . ? Cl2A Cl2 C1S 84.3(15) . . ? Cl3A Cl3 C1S 93(2) . . ? Cl3A Cl3 C2F' 106(10) . 2_546 ? C1S Cl3 C2F' 130(5) . 2_546 ? Cl5 C2S Cl4 126(2) . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 26.37 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 1.627 _refine_diff_density_min -1.040 _refine_diff_density_rms 0.119 #=====END #############################################################