# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1259 data_z96b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H66 Cl17 Cu17 N6 O0 S6' _chemical_formula_weight 2314.02 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' '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' 0.2611 1.2697 '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 2(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 13.058(4) _cell_length_b 36.961(6) _cell_length_c 13.417(2) _cell_angle_alpha 90.00 _cell_angle_beta 92.54(3) _cell_angle_gamma 90.00 _cell_volume 6469(2) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'needle' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.25 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.376 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4520 _exptl_absorpt_coefficient_mu 6.382 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.1845 _exptl_absorpt_correction_T_max 0.4478 _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 ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 8827 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.1817 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 42 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 0 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 24.02 _reflns_number_total 8827 _reflns_number_gt 4034 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8827 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.2372 _refine_ls_R_factor_gt 0.1052 _refine_ls_wR_factor_ref 0.2101 _refine_ls_wR_factor_gt 0.1570 _refine_ls_goodness_of_fit_ref 1.260 _refine_ls_restrained_S_all 1.260 _refine_ls_shift/su_max 0.020 _refine_ls_shift/su_mean 0.001 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.4090(3) 0.07787(8) 0.2700(3) 0.0502(10) Uani 1 d . . . Cu2 Cu 0.0962(3) 0.06320(8) 0.1878(3) 0.0515(10) Uani 1 d . . . Cu3 Cu 0.0866(3) 0.18021(8) 0.1702(2) 0.0456(9) Uani 1 d . . . Cu4 Cu 0.4063(3) 0.19262(8) 0.2429(3) 0.0506(10) Uani 1 d . . . Cu5 Cu 0.2797(3) 0.17903(8) 0.0749(2) 0.0482(10) Uani 1 d . . . Cu6 Cu 0.2773(3) 0.06468(8) 0.0868(2) 0.0473(10) Uani 1 d . . . Cu7 Cu 0.2097(3) 0.07749(9) 0.3925(3) 0.0750(14) Uani 1 d . . . Cu8 Cu 0.2014(3) 0.19276(9) 0.3732(2) 0.0614(12) Uani 1 d . . . Cu9 Cu 0.4472(3) 0.13253(9) 0.1156(2) 0.0491(10) Uani 1 d . . . Cu10 Cu 0.1269(2) 0.12504(9) 0.0264(2) 0.0454(9) Uani 1 d . . . Cu11 Cu 0.0474(3) 0.13305(9) 0.3340(2) 0.0494(10) Uani 1 d . . . Cu12 Cu 0.3688(3) 0.13811(14) 0.4190(3) 0.0910(16) Uani 1 d . . . Cu16 Cu 0.5026(3) 0.05266(10) 0.0957(2) 0.0577(11) Uani 1 d . . . Cu27 Cu 0.0014(3) 0.05547(10) 0.3731(3) 0.0666(12) Uani 1 d . . . Cu30 Cu 0.5252(4) 0.10824(13) 0.5804(3) 0.1005(16) Uani 1 d . . . Cu35 Cu 0.0790(3) 0.19909(10) -0.0391(2) 0.0576(11) Uani 1 d . . . Cu48 Cu 0.3986(3) 0.22438(11) 0.4734(3) 0.0741(13) Uani 1 d . . . Cl1 Cl 0.5453(5) 0.03763(16) 0.2577(5) 0.0483(19) Uani 1 d . . . Cl2 Cl -0.0065(6) 0.01713(19) 0.2457(5) 0.056(2) Uani 1 d . . . Cl3 Cl -0.0361(5) 0.21289(17) 0.0741(4) 0.0444(18) Uani 1 d . . . Cl4 Cl 0.4795(5) 0.24190(16) 0.3357(4) 0.0390(17) Uani 1 d . . . Cl5 Cl 0.2411(5) 0.21392(16) -0.0650(5) 0.0488(19) Uani 1 d . . . Cl6 Cl 0.3768(5) 0.01734(16) 0.0248(4) 0.0385(17) Uani 1 d . . . Cl7 Cl 0.1160(6) 0.04534(17) 0.5079(5) 0.0486(19) Uani 1 d . . . Cl8 Cl 0.2300(5) 0.23748(16) 0.4885(4) 0.0441(18) Uani 1 d . . . Cl9 Cl 0.5754(5) 0.10199(17) 0.0315(5) 0.0449(18) Uani 1 d . . . Cl10 Cl 0.0467(5) 0.14345(18) -0.1234(4) 0.0472(19) Uani 1 d . . . Cl11 Cl -0.0991(5) 0.10402(18) 0.3949(5) 0.0496(19) Uani 1 d . . . Cl12 Cl 0.4471(6) 0.17142(18) 0.5539(5) 0.062(2) Uani 1 d . . . Cl26 Cl 0.1068(5) 0.04746(17) -0.0024(5) 0.0449(18) Uani 1 d . . . Cl31 Cl 0.4083(6) 0.07062(19) 0.5189(5) 0.064(2) Uani 1 d . . . Cl32 Cl 0.6679(8) 0.1192(3) 0.6542(8) 0.124(4) Uani 1 d . . . Cl49 Cl 0.4936(6) 0.19918(18) 0.0849(4) 0.051(2) Uani 1 d . . . Cl81 Cl -0.0078(5) 0.19849(17) 0.3585(4) 0.0434(18) Uani 1 d . . . S1 S 0.4650(5) 0.13483(15) 0.2876(4) 0.0283(15) Uani 1 d . . . S2 S 0.2584(5) 0.05101(15) 0.2554(4) 0.0266(15) Uani 1 d . . . S3 S 0.0348(5) 0.12075(16) 0.1647(4) 0.0291(16) Uani 1 d . . . S4 S 0.2358(5) 0.20711(15) 0.2169(4) 0.0289(16) Uani 1 d . . . S5 S 0.1974(5) 0.13584(16) 0.4334(4) 0.0287(16) Uani 1 d . . . S6 S 0.2984(5) 0.12102(16) 0.0226(4) 0.0268(15) Uani 1 d . . . N1 N 0.6743(16) 0.1905(5) 0.3050(14) 0.044(6) Uiso 1 d . . . H1 H 0.6091 0.1991 0.3030 0.053 Uiso 1 calc R . . N2 N 0.2513(16) -0.0185(6) 0.4323(14) 0.050(6) Uiso 1 d . . . H2 H 0.2224 0.0034 0.4437 0.060 Uiso 1 calc R . . N3 N -0.125(2) 0.0751(9) 0.006(2) 0.104(10) Uiso 1 d . . . H3 H -0.0564 0.0714 0.0118 0.125 Uiso 1 calc R A 1 N4 N 0.1137(17) 0.2838(6) 0.3113(15) 0.056(6) Uiso 1 d . . . H4 H 0.1225 0.2630 0.3469 0.067 Uiso 1 calc R . . N5 N 0.0239(18) 0.1725(6) 0.5869(17) 0.066(7) Uiso 1 d . . . H5 H 0.0298 0.1789 0.5220 0.080 Uiso 1 calc R B 1 N6 N 0.3263(15) 0.0605(5) -0.1725(14) 0.045(6) Uiso 1 d . . . H6 H 0.3257 0.0535 -0.1075 0.054 Uiso 1 calc R . . C11 C 0.6009(16) 0.1277(6) 0.3217(16) 0.032(6) Uiso 1 d . . . H11A H 0.6115 0.1310 0.3932 0.039 Uiso 1 calc R . . H11B H 0.6191 0.1030 0.3060 0.039 Uiso 1 calc R . . C12 C 0.6678(18) 0.1518(6) 0.2717(16) 0.038(7) Uiso 1 d . . . H12A H 0.6471 0.1517 0.2014 0.046 Uiso 1 calc R . . H12B H 0.7364 0.1417 0.2775 0.046 Uiso 1 calc R . . C13 C 0.734(2) 0.2142(7) 0.2400(17) 0.056(8) Uiso 1 d . . . H13A H 0.7066 0.2123 0.1725 0.085 Uiso 1 calc R . . H13B H 0.8042 0.2069 0.2432 0.085 Uiso 1 calc R . . H13C H 0.7283 0.2388 0.2621 0.085 Uiso 1 calc R . . C14 C 0.7137(18) 0.1933(6) 0.4109(15) 0.042(7) Uiso 1 d . . . H14A H 0.6739 0.1780 0.4520 0.063 Uiso 1 calc R . . H14B H 0.7084 0.2179 0.4330 0.063 Uiso 1 calc R . . H14C H 0.7842 0.1858 0.4158 0.063 Uiso 1 calc R . . C21 C 0.2818(18) 0.0022(6) 0.2610(15) 0.032(6) Uiso 1 d . . . H21A H 0.2174 -0.0101 0.2457 0.038 Uiso 1 calc R . . H21B H 0.3280 -0.0040 0.2090 0.038 Uiso 1 calc R . . C22 C 0.325(2) -0.0121(7) 0.3551(17) 0.050(7) Uiso 1 d . . . H22A H 0.3764 0.0047 0.3812 0.060 Uiso 1 calc R . . H22B H 0.3591 -0.0348 0.3417 0.060 Uiso 1 calc R . . C23 C 0.165(2) -0.0427(7) 0.405(2) 0.075(10) Uiso 1 d . . . H23A H 0.1203 -0.0443 0.4599 0.112 Uiso 1 calc R . . H23B H 0.1907 -0.0663 0.3903 0.112 Uiso 1 calc R . . H23C H 0.1277 -0.0333 0.3477 0.112 Uiso 1 calc R . . C24 C 0.304(2) -0.0292(7) 0.5298(19) 0.073(9) Uiso 1 d . . . H24A H 0.2535 -0.0322 0.5792 0.109 Uiso 1 calc R . . H24B H 0.3513 -0.0106 0.5508 0.109 Uiso 1 calc R . . H24C H 0.3399 -0.0515 0.5215 0.109 Uiso 1 calc R . . C31 C -0.1018(17) 0.1231(6) 0.1381(16) 0.037(7) Uiso 1 d . . . H31A H -0.1349 0.1078 0.1859 0.045 Uiso 1 calc R . . H31B H -0.1236 0.1477 0.1498 0.045 Uiso 1 calc R . . C32 C -0.141(2) 0.1123(7) 0.0355(19) 0.059(9) Uiso 1 d . . . H32A H -0.2140 0.1172 0.0303 0.071 Uiso 1 calc R . . H32B H -0.1087 0.1277 -0.0123 0.071 Uiso 1 calc R . . C33A C -0.154(6) 0.0821(19) -0.119(5) 0.10(3) Uiso 0.50 d P C 1 H33A H -0.1488 0.0596 -0.1543 0.145 Uiso 0.50 calc PR C 1 H33B H -0.1072 0.0993 -0.1449 0.145 Uiso 0.50 calc PR C 1 H33C H -0.2229 0.0912 -0.1278 0.145 Uiso 0.50 calc PR C 1 C34A C -0.162(5) 0.0495(18) 0.034(5) 0.07(2) Uiso 0.50 d P C 1 H34A H -0.1363 0.0290 -0.0008 0.110 Uiso 0.50 calc PR C 1 H34B H -0.2349 0.0509 0.0235 0.110 Uiso 0.50 calc PR C 1 H34C H -0.1455 0.0468 0.1045 0.110 Uiso 0.50 calc PR C 1 C33B C -0.138(5) 0.0608(18) -0.087(5) 0.09(2) Uiso 0.50 d P C 2 H33D H -0.1152 0.0361 -0.0864 0.132 Uiso 0.50 calc PR C 2 H33E H -0.0981 0.0745 -0.1326 0.132 Uiso 0.50 calc PR C 2 H33F H -0.2089 0.0618 -0.1086 0.132 Uiso 0.50 calc PR C 2 C34B C -0.193(4) 0.0479(13) 0.084(3) 0.030(13) Uiso 0.50 d P C 2 H34D H -0.1847 0.0230 0.0653 0.045 Uiso 0.50 calc PR C 2 H34E H -0.2644 0.0542 0.0786 0.045 Uiso 0.50 calc PR C 2 H34F H -0.1677 0.0512 0.1517 0.045 Uiso 0.50 calc PR C 2 C41 C 0.2347(18) 0.2570(6) 0.1918(17) 0.039(7) Uiso 1 d . . . H41A H 0.2856 0.2683 0.2367 0.047 Uiso 1 calc R . . H41B H 0.2562 0.2609 0.1243 0.047 Uiso 1 calc R . . C42 C 0.138(2) 0.2755(7) 0.2024(17) 0.050(8) Uiso 1 d . . . H42A H 0.0834 0.2607 0.1728 0.060 Uiso 1 calc R . . H42B H 0.1391 0.2981 0.1655 0.060 Uiso 1 calc R . . C43 C 0.003(2) 0.2932(8) 0.310(2) 0.089(11) Uiso 1 d . . . H43A H -0.0364 0.2742 0.2776 0.133 Uiso 1 calc R . . H43B H -0.0085 0.3154 0.2742 0.133 Uiso 1 calc R . . H43C H -0.0184 0.2960 0.3772 0.133 Uiso 1 calc R . . C44 C 0.182(2) 0.3118(8) 0.358(2) 0.087(11) Uiso 1 d . . . H44A H 0.2524 0.3041 0.3554 0.130 Uiso 1 calc R . . H44B H 0.1658 0.3149 0.4269 0.130 Uiso 1 calc R . . H44C H 0.1733 0.3343 0.3235 0.130 Uiso 1 calc R . . C51 C 0.1854(19) 0.1355(6) 0.5700(16) 0.042(7) Uiso 1 d . . . H51A H 0.2164 0.1135 0.5966 0.050 Uiso 1 calc R . . H51B H 0.2241 0.1558 0.5983 0.050 Uiso 1 calc R . . C52 C 0.080(2) 0.1378(7) 0.6034(19) 0.060(8) Uiso 1 d . . . H52A H 0.0816 0.1325 0.6743 0.073 Uiso 1 calc R . . H52B H 0.0403 0.1187 0.5700 0.073 Uiso 1 calc R . . C53A C -0.081(6) 0.173(2) 0.607(6) 0.09(3) Uiso 0.50 d P D 1 H53A H -0.1118 0.1946 0.5824 0.128 Uiso 0.50 calc PR D 1 H53B H -0.0891 0.1706 0.6771 0.128 Uiso 0.50 calc PR D 1 H53C H -0.1142 0.1524 0.5735 0.128 Uiso 0.50 calc PR D 1 C54A C 0.085(3) 0.2004(11) 0.652(3) 0.017(11) Uiso 0.50 d P D 1 H54A H 0.0497 0.2232 0.6497 0.025 Uiso 0.50 calc PR D 1 H54B H 0.1521 0.2032 0.6275 0.025 Uiso 0.50 calc PR D 1 H54C H 0.0902 0.1919 0.7199 0.025 Uiso 0.50 calc PR D 1 C53B C -0.094(5) 0.1558(18) 0.614(5) 0.06(2) Uiso 0.50 d P D 2 H53D H -0.1428 0.1752 0.6122 0.093 Uiso 0.50 calc PR D 2 H53E H -0.0901 0.1451 0.6791 0.093 Uiso 0.50 calc PR D 2 H53F H -0.1143 0.1378 0.5653 0.093 Uiso 0.50 calc PR D 2 C54B C 0.022(6) 0.2025(19) 0.632(5) 0.10(3) Uiso 0.50 d P D 2 H54D H -0.0200 0.2193 0.5946 0.150 Uiso 0.50 calc PR D 2 H54E H 0.0908 0.2119 0.6398 0.150 Uiso 0.50 calc PR D 2 H54F H -0.0049 0.1991 0.6969 0.150 Uiso 0.50 calc PR D 2 C61 C 0.3350(19) 0.1264(6) -0.1089(16) 0.042(7) Uiso 1 d . . . H61A H 0.3162 0.1505 -0.1317 0.050 Uiso 1 calc R . . H61B H 0.4088 0.1241 -0.1118 0.050 Uiso 1 calc R . . C62 C 0.2834(19) 0.0985(6) -0.1792(17) 0.046(7) Uiso 1 d . . . H62A H 0.2111 0.0974 -0.1657 0.055 Uiso 1 calc R . . H62B H 0.2887 0.1069 -0.2473 0.055 Uiso 1 calc R . . C63 C 0.259(2) 0.0357(7) -0.2305(18) 0.060(8) Uiso 1 d . . . H63A H 0.2870 0.0116 -0.2264 0.090 Uiso 1 calc R . . H63B H 0.2547 0.0433 -0.2990 0.090 Uiso 1 calc R . . H63C H 0.1921 0.0358 -0.2041 0.090 Uiso 1 calc R . . C64 C 0.438(2) 0.0602(7) -0.203(2) 0.070(9) Uiso 1 d . . . H64A H 0.4771 0.0773 -0.1629 0.105 Uiso 1 calc R . . H64B H 0.4411 0.0667 -0.2720 0.105 Uiso 1 calc R . . H64C H 0.4665 0.0364 -0.1927 0.105 Uiso 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.047(3) 0.0294(19) 0.075(3) -0.0041(18) 0.0062(19) -0.0055(17) Cu2 0.046(3) 0.036(2) 0.072(3) 0.0123(18) 0.001(2) 0.0076(18) Cu3 0.043(2) 0.034(2) 0.059(2) 0.0052(17) -0.0063(18) -0.0066(17) Cu4 0.042(2) 0.038(2) 0.071(2) -0.0108(18) -0.0055(19) 0.0049(18) Cu5 0.087(3) 0.0293(19) 0.0279(18) -0.0046(15) 0.0032(18) 0.0154(19) Cu6 0.075(3) 0.034(2) 0.0350(19) 0.0106(15) 0.0201(18) 0.0124(18) Cu7 0.145(4) 0.031(2) 0.053(2) -0.0030(18) 0.048(2) 0.003(2) Cu8 0.121(4) 0.034(2) 0.0304(19) -0.0004(16) 0.016(2) -0.009(2) Cu9 0.047(3) 0.061(2) 0.038(2) -0.0108(17) -0.0006(17) 0.0073(19) Cu10 0.034(2) 0.070(2) 0.0325(19) 0.0067(17) 0.0073(16) -0.0001(19) Cu11 0.045(3) 0.074(3) 0.0292(18) -0.0018(18) 0.0026(16) -0.0072(19) Cu12 0.040(3) 0.189(5) 0.045(2) -0.033(3) 0.013(2) -0.012(3) Cu16 0.054(3) 0.060(2) 0.059(2) 0.000(2) 0.009(2) 0.001(2) Cu27 0.072(3) 0.060(3) 0.069(3) 0.009(2) 0.029(2) -0.009(2) Cu30 0.107(4) 0.116(4) 0.079(3) 0.000(3) 0.013(3) -0.019(3) Cu35 0.061(3) 0.066(3) 0.046(2) 0.0012(19) 0.0139(19) -0.002(2) Cu48 0.066(3) 0.093(3) 0.065(3) 0.018(2) 0.021(2) 0.002(2) Cl1 0.057(5) 0.029(4) 0.057(4) -0.002(3) -0.008(4) 0.010(3) Cl2 0.054(5) 0.052(5) 0.061(5) 0.011(4) 0.006(4) -0.019(4) Cl3 0.041(5) 0.046(4) 0.046(4) 0.007(3) 0.000(3) 0.007(3) Cl4 0.051(5) 0.036(4) 0.030(3) -0.007(3) 0.011(3) -0.008(3) Cl5 0.061(6) 0.036(4) 0.050(4) 0.010(3) 0.006(4) 0.007(4) Cl6 0.036(5) 0.039(4) 0.041(4) 0.000(3) 0.012(3) 0.004(3) Cl7 0.069(6) 0.038(4) 0.040(4) 0.010(3) 0.014(4) 0.004(4) Cl8 0.055(5) 0.039(4) 0.039(4) -0.009(3) 0.009(3) 0.000(3) Cl9 0.032(5) 0.050(4) 0.053(4) -0.009(3) 0.011(3) -0.001(3) Cl10 0.055(5) 0.059(5) 0.028(3) -0.001(3) 0.001(3) 0.001(4) Cl11 0.052(5) 0.056(5) 0.042(4) 0.009(3) 0.016(4) 0.004(4) Cl12 0.086(6) 0.045(5) 0.053(5) -0.001(4) -0.028(4) 0.001(4) Cl26 0.030(5) 0.051(4) 0.054(4) -0.019(3) 0.000(3) 0.000(3) Cl31 0.078(6) 0.051(5) 0.062(5) 0.013(4) -0.002(4) 0.009(4) Cl32 0.108(9) 0.091(7) 0.172(11) -0.054(7) -0.027(8) 0.017(7) Cl49 0.072(6) 0.046(4) 0.037(4) 0.002(3) 0.019(4) -0.009(4) Cl81 0.036(5) 0.046(4) 0.048(4) 0.008(3) 0.004(3) 0.012(3) S1 0.030(4) 0.028(3) 0.027(3) 0.002(3) 0.002(3) 0.003(3) S2 0.043(5) 0.015(3) 0.022(3) 0.005(3) 0.006(3) 0.004(3) S3 0.037(5) 0.026(3) 0.024(3) -0.001(3) -0.002(3) 0.002(3) S4 0.034(5) 0.022(3) 0.031(3) 0.000(3) 0.004(3) 0.002(3) S5 0.035(5) 0.027(3) 0.025(3) 0.002(3) 0.003(3) 0.005(3) S6 0.031(4) 0.030(3) 0.021(3) -0.001(3) 0.006(3) 0.000(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 Cu1 S2 2.203(7) . ? Cu1 S1 2.237(7) . ? Cu1 Cl1 2.330(7) . ? Cu1 Cu16 2.843(5) . ? Cu1 Cu9 2.951(5) . ? Cu1 Cu6 2.977(5) . ? Cu1 Cu12 3.053(5) . ? Cu2 S3 2.289(7) . ? Cu2 S2 2.311(7) . ? Cu2 Cl2 2.323(7) . ? Cu2 Cl26 2.628(7) . ? Cu2 Cu6 2.777(5) . ? Cu2 Cu27 2.840(5) . ? Cu3 S4 2.250(7) . ? Cu3 S3 2.300(7) . ? Cu3 Cl3 2.347(7) . ? Cu3 Cu11 2.869(4) . ? Cu3 Cu10 2.872(5) . ? Cu3 Cu5 2.877(5) . ? Cu3 Cu35 2.892(4) . ? Cu4 S4 2.302(7) . ? Cu4 S1 2.339(7) . ? Cu4 Cl4 2.383(7) . ? Cu4 Cl49 2.462(7) . ? Cu4 Cu5 2.781(5) . ? Cu4 Cu9 2.866(4) . ? Cu5 S4 2.265(6) . ? Cu5 S6 2.273(7) . ? Cu5 Cl5 2.314(7) . ? Cu5 Cu9 2.817(5) . ? Cu5 Cu10 2.875(5) . ? Cu6 S6 2.275(7) . ? Cu6 S2 2.341(6) . ? Cu6 Cl6 2.353(7) . ? Cu6 Cl26 2.560(7) . ? Cu6 Cu16 2.973(5) . ? Cu6 Cu10 3.057(5) . ? Cu7 S2 2.203(6) . ? Cu7 S5 2.233(7) . ? Cu7 Cl7 2.340(7) . ? Cu7 Cu27 2.840(6) . ? Cu7 Cu11 3.030(5) . ? Cu8 S4 2.229(6) . ? Cu8 S5 2.255(7) . ? Cu8 Cl8 2.284(7) . ? Cu8 Cl81 2.737(8) . ? Cu8 Cu11 3.016(5) . ? Cu8 Cu12 3.020(6) . ? Cu9 S6 2.303(7) . ? Cu9 S1 2.310(6) . ? Cu9 Cl9 2.349(7) . ? Cu9 Cl49 2.574(7) . ? Cu9 Cu16 3.054(5) . ? Cu10 S6 2.247(7) . ? Cu10 S3 2.262(7) . ? Cu10 Cl10 2.327(7) . ? Cu10 Cu35 2.934(5) . ? Cu11 S3 2.315(6) . ? Cu11 S5 2.323(7) . ? Cu11 Cl11 2.370(7) . ? Cu11 Cl81 2.549(7) . ? Cu11 Cu27 2.981(5) . ? Cu12 S1 2.212(7) . ? Cu12 S5 2.257(7) . ? Cu12 Cl12 2.382(8) . ? Cu16 Cl9 2.245(7) . ? Cu16 Cl6 2.274(7) . ? Cu16 Cl1 2.289(7) . ? Cu27 Cl2 2.219(8) . ? Cu27 Cl11 2.250(8) . ? Cu27 Cl7 2.327(8) . ? Cu30 Cl32 2.111(11) . ? Cu30 Cl31 2.198(9) . ? Cu30 Cl12 2.566(8) . ? Cu35 Cl5 2.229(8) . ? Cu35 Cl3 2.242(7) . ? Cu35 Cl10 2.376(7) . ? Cu48 Cl4 2.262(7) . ? Cu48 Cl8 2.273(8) . ? Cu48 Cl12 2.311(8) . ? S1 C11 1.83(2) . ? S2 C21 1.83(2) . ? S3 C31 1.81(2) . ? S4 C41 1.88(2) . ? S5 C51 1.85(2) . ? S6 C61 1.86(2) . ? N1 C13 1.48(3) . ? N1 C14 1.49(2) . ? N1 C12 1.50(3) . ? N2 C22 1.46(3) . ? N2 C23 1.47(3) . ? N2 C24 1.50(3) . ? N3 C34A 1.13(6) . ? N3 C33B 1.37(6) . ? N3 C32 1.44(3) . ? N3 C34B 1.72(5) . ? N3 C33A 1.73(7) . ? N4 C43 1.49(3) . ? N4 C44 1.49(3) . ? N4 C42 1.54(3) . ? N5 C54B 1.27(7) . ? N5 C53A 1.41(7) . ? N5 C52 1.49(3) . ? N5 C54A 1.55(4) . ? N5 C53B 1.71(7) . ? N6 C63 1.47(3) . ? N6 C62 1.51(3) . ? N6 C64 1.53(3) . ? C11 C12 1.43(3) . ? C21 C22 1.46(3) . ? C31 C32 1.50(3) . ? C41 C42 1.45(3) . ? C51 C52 1.47(3) . ? C61 C62 1.53(3) . ? 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 S2 Cu1 S1 136.0(3) . . ? S2 Cu1 Cl1 112.8(3) . . ? S1 Cu1 Cl1 111.2(3) . . ? S2 Cu1 Cu16 101.2(2) . . ? S1 Cu1 Cu16 104.2(2) . . ? Cl1 Cu1 Cu16 51.34(19) . . ? S2 Cu1 Cu9 115.1(2) . . ? S1 Cu1 Cu9 50.60(17) . . ? Cl1 Cu1 Cu9 103.5(2) . . ? Cu16 Cu1 Cu9 63.58(12) . . ? S2 Cu1 Cu6 51.11(16) . . ? S1 Cu1 Cu6 114.5(2) . . ? Cl1 Cu1 Cu6 104.6(2) . . ? Cu16 Cu1 Cu6 61.39(12) . . ? Cu9 Cu1 Cu6 69.04(11) . . ? S2 Cu1 Cu12 102.0(2) . . ? S1 Cu1 Cu12 46.34(18) . . ? Cl1 Cu1 Cu12 131.7(2) . . ? Cu16 Cu1 Cu12 150.47(16) . . ? Cu9 Cu1 Cu12 89.97(13) . . ? Cu6 Cu1 Cu12 123.39(15) . . ? S3 Cu2 S2 122.9(3) . . ? S3 Cu2 Cl2 121.5(3) . . ? S2 Cu2 Cl2 105.0(3) . . ? S3 Cu2 Cl26 96.2(2) . . ? S2 Cu2 Cl26 104.5(2) . . ? Cl2 Cu2 Cl26 102.6(3) . . ? S3 Cu2 Cu6 102.5(2) . . ? S2 Cu2 Cu6 53.85(17) . . ? Cl2 Cu2 Cu6 134.0(2) . . ? Cl26 Cu2 Cu6 56.46(17) . . ? S3 Cu2 Cu27 92.8(2) . . ? S2 Cu2 Cu27 93.71(19) . . ? Cl2 Cu2 Cu27 49.7(2) . . ? Cl26 Cu2 Cu27 150.7(2) . . ? Cu6 Cu2 Cu27 147.42(17) . . ? S4 Cu3 S3 132.9(3) . . ? S4 Cu3 Cl3 119.1(2) . . ? S3 Cu3 Cl3 106.3(3) . . ? S4 Cu3 Cu11 103.72(19) . . ? S3 Cu3 Cu11 51.81(16) . . ? Cl3 Cu3 Cu11 126.4(2) . . ? S4 Cu3 Cu10 108.6(2) . . ? S3 Cu3 Cu10 50.38(17) . . ? Cl3 Cu3 Cu10 97.87(19) . . ? Cu11 Cu3 Cu10 97.33(13) . . ? S4 Cu3 Cu5 50.65(17) . . ? S3 Cu3 Cu5 103.5(2) . . ? Cl3 Cu3 Cu5 110.7(2) . . ? Cu11 Cu3 Cu5 121.40(15) . . ? Cu10 Cu3 Cu5 60.01(11) . . ? S4 Cu3 Cu35 98.9(2) . . ? S3 Cu3 Cu35 101.65(19) . . ? Cl3 Cu3 Cu35 49.35(18) . . ? Cu11 Cu3 Cu35 153.01(15) . . ? Cu10 Cu3 Cu35 61.19(11) . . ? Cu5 Cu3 Cu35 64.21(12) . . ? S4 Cu4 S1 123.7(3) . . ? S4 Cu4 Cl4 105.3(2) . . ? S1 Cu4 Cl4 116.4(2) . . ? S4 Cu4 Cl49 109.2(3) . . ? S1 Cu4 Cl49 98.7(2) . . ? Cl4 Cu4 Cl49 100.6(2) . . ? S4 Cu4 Cu5 51.89(17) . . ? S1 Cu4 Cu5 102.66(19) . . ? Cl4 Cu4 Cu5 140.5(2) . . ? Cl49 Cu4 Cu5 66.5(2) . . ? S4 Cu4 Cu9 107.14(19) . . ? S1 Cu4 Cu9 51.49(16) . . ? Cl4 Cu4 Cu9 145.4(2) . . ? Cl49 Cu4 Cu9 57.19(18) . . ? Cu5 Cu4 Cu9 59.82(11) . . ? S4 Cu5 S6 136.6(2) . . ? S4 Cu5 Cl5 111.9(2) . . ? S6 Cu5 Cl5 107.3(2) . . ? S4 Cu5 Cu4 53.09(18) . . ? S6 Cu5 Cu4 110.6(2) . . ? Cl5 Cu5 Cu4 131.1(2) . . ? S4 Cu5 Cu9 109.9(2) . . ? S6 Cu5 Cu9 52.48(18) . . ? Cl5 Cu5 Cu9 129.5(2) . . ? Cu4 Cu5 Cu9 61.58(12) . . ? S4 Cu5 Cu10 108.0(2) . . ? S6 Cu5 Cu10 50.09(18) . . ? Cl5 Cu5 Cu10 94.5(2) . . ? Cu4 Cu5 Cu10 133.65(15) . . ? Cu9 Cu5 Cu10 98.37(13) . . ? S4 Cu5 Cu3 50.19(18) . . ? S6 Cu5 Cu3 105.1(2) . . ? Cl5 Cu5 Cu3 100.9(2) . . ? Cu4 Cu5 Cu3 97.94(13) . . ? Cu9 Cu5 Cu3 127.68(14) . . ? Cu10 Cu5 Cu3 59.91(12) . . ? S6 Cu6 S2 125.7(2) . . ? S6 Cu6 Cl6 117.9(2) . . ? S2 Cu6 Cl6 105.3(2) . . ? S6 Cu6 Cl26 99.7(2) . . ? S2 Cu6 Cl26 105.8(3) . . ? Cl6 Cu6 Cl26 97.6(2) . . ? S6 Cu6 Cu2 108.8(2) . . ? S2 Cu6 Cu2 52.85(18) . . ? Cl6 Cu6 Cu2 130.8(2) . . ? Cl26 Cu6 Cu2 58.82(18) . . ? S6 Cu6 Cu16 90.9(2) . . ? S2 Cu6 Cu16 94.3(2) . . ? Cl6 Cu6 Cu16 48.86(18) . . ? Cl26 Cu6 Cu16 145.1(2) . . ? Cu2 Cu6 Cu16 147.12(15) . . ? S6 Cu6 Cu1 95.01(19) . . ? S2 Cu6 Cu1 47.09(18) . . ? Cl6 Cu6 Cu1 96.1(2) . . ? Cl26 Cu6 Cu1 152.3(2) . . ? Cu2 Cu6 Cu1 94.21(13) . . ? Cu16 Cu6 Cu1 57.09(12) . . ? S6 Cu6 Cu10 47.07(17) . . ? S2 Cu6 Cu10 108.66(19) . . ? Cl6 Cu6 Cu10 143.8(2) . . ? Cl26 Cu6 Cu10 61.50(17) . . ? Cu2 Cu6 Cu10 66.01(11) . . ? Cu16 Cu6 Cu10 137.93(14) . . ? Cu1 Cu6 Cu10 116.11(13) . . ? S2 Cu7 S5 131.4(3) . . ? S2 Cu7 Cl7 120.4(3) . . ? S5 Cu7 Cl7 106.4(3) . . ? S2 Cu7 Cu27 96.1(2) . . ? S5 Cu7 Cu27 102.7(2) . . ? Cl7 Cu7 Cu27 52.3(2) . . ? S2 Cu7 Cu11 108.0(2) . . ? S5 Cu7 Cu11 49.59(19) . . ? Cl7 Cu7 Cu11 97.8(2) . . ? Cu27 Cu7 Cu11 60.93(13) . . ? S4 Cu8 S5 124.6(2) . . ? S4 Cu8 Cl8 115.6(3) . . ? S5 Cu8 Cl8 116.0(3) . . ? S4 Cu8 Cl81 99.0(2) . . ? S5 Cu8 Cl81 93.4(2) . . ? Cl8 Cu8 Cl81 97.2(2) . . ? S4 Cu8 Cu11 99.8(2) . . ? S5 Cu8 Cu11 49.76(18) . . ? Cl8 Cu8 Cu11 137.4(2) . . ? Cl81 Cu8 Cu11 52.33(17) . . ? S4 Cu8 Cu12 100.1(2) . . ? S5 Cu8 Cu12 48.01(19) . . ? Cl8 Cu8 Cu12 104.5(2) . . ? Cl81 Cu8 Cu12 141.0(2) . . ? Cu11 Cu8 Cu12 90.98(14) . . ? S6 Cu9 S1 126.4(3) . . ? S6 Cu9 Cl9 104.6(2) . . ? S1 Cu9 Cl9 117.1(3) . . ? S6 Cu9 Cl49 106.8(3) . . ? S1 Cu9 Cl49 96.4(2) . . ? Cl9 Cu9 Cl49 101.8(3) . . ? S6 Cu9 Cu5 51.52(17) . . ? S1 Cu9 Cu5 102.37(19) . . ? Cl9 Cu9 Cu5 139.8(2) . . ? Cl49 Cu9 Cu5 64.62(19) . . ? S6 Cu9 Cu4 106.9(2) . . ? S1 Cu9 Cu4 52.40(17) . . ? Cl9 Cu9 Cu4 144.5(2) . . ? Cl49 Cu9 Cu4 53.49(16) . . ? Cu5 Cu9 Cu4 58.60(11) . . ? S6 Cu9 Cu1 95.1(2) . . ? S1 Cu9 Cu1 48.47(17) . . ? Cl9 Cu9 Cu1 98.9(2) . . ? Cl49 Cu9 Cu1 144.65(19) . . ? Cu5 Cu9 Cu1 113.57(15) . . ? Cu4 Cu9 Cu1 94.06(13) . . ? S6 Cu9 Cu16 88.36(19) . . ? S1 Cu9 Cu16 96.28(19) . . ? Cl9 Cu9 Cu16 46.90(18) . . ? Cl49 Cu9 Cu16 148.5(2) . . ? Cu5 Cu9 Cu16 139.27(16) . . ? Cu4 Cu9 Cu16 148.48(15) . . ? Cu1 Cu9 Cu16 56.49(11) . . ? S6 Cu10 S3 125.5(3) . . ? S6 Cu10 Cl10 114.3(2) . . ? S3 Cu10 Cl10 119.6(3) . . ? S6 Cu10 Cu3 105.9(2) . . ? S3 Cu10 Cu3 51.57(17) . . ? Cl10 Cu10 Cu3 106.5(2) . . ? S6 Cu10 Cu5 50.89(17) . . ? S3 Cu10 Cu5 104.6(2) . . ? Cl10 Cu10 Cu5 105.9(2) . . ? Cu3 Cu10 Cu5 60.08(11) . . ? S6 Cu10 Cu35 104.7(2) . . ? S3 Cu10 Cu35 101.4(2) . . ? Cl10 Cu10 Cu35 52.16(19) . . ? Cu3 Cu10 Cu35 59.73(11) . . ? Cu5 Cu10 Cu35 63.70(12) . . ? S6 Cu10 Cu6 47.85(17) . . ? S3 Cu10 Cu6 95.15(19) . . ? Cl10 Cu10 Cu6 134.6(2) . . ? Cu3 Cu10 Cu6 118.33(13) . . ? Cu5 Cu10 Cu6 90.90(13) . . ? Cu35 Cu10 Cu6 152.40(15) . . ? S3 Cu11 S5 126.4(3) . . ? S3 Cu11 Cl11 103.1(3) . . ? S5 Cu11 Cl11 119.7(3) . . ? S3 Cu11 Cl81 107.7(2) . . ? S5 Cu11 Cl81 96.9(2) . . ? Cl11 Cu11 Cl81 98.5(2) . . ? S3 Cu11 Cu3 51.33(17) . . ? S5 Cu11 Cu3 103.8(2) . . ? Cl11 Cu11 Cu3 135.5(2) . . ? Cl81 Cu11 Cu3 65.36(17) . . ? S3 Cu11 Cu27 88.72(19) . . ? S5 Cu11 Cu27 96.5(2) . . ? Cl11 Cu11 Cu27 48.07(19) . . ? Cl81 Cu11 Cu27 146.1(2) . . ? Cu3 Cu11 Cu27 139.78(15) . . ? S3 Cu11 Cu8 109.4(2) . . ? S5 Cu11 Cu8 47.83(17) . . ? Cl11 Cu11 Cu8 144.4(2) . . ? Cl81 Cu11 Cu8 58.21(18) . . ? Cu3 Cu11 Cu8 63.17(11) . . ? Cu27 Cu11 Cu8 144.20(16) . . ? S3 Cu11 Cu7 98.0(2) . . ? S5 Cu11 Cu7 47.05(17) . . ? Cl11 Cu11 Cu7 99.8(2) . . ? Cl81 Cu11 Cu7 143.9(2) . . ? Cu3 Cu11 Cu7 117.63(14) . . ? Cu27 Cu11 Cu7 56.40(13) . . ? Cu8 Cu11 Cu7 89.85(14) . . ? S1 Cu12 S5 131.8(3) . . ? S1 Cu12 Cl12 113.2(3) . . ? S5 Cu12 Cl12 110.4(3) . . ? S1 Cu12 Cu8 107.8(2) . . ? S5 Cu12 Cu8 47.95(18) . . ? Cl12 Cu12 Cu8 95.2(2) . . ? S1 Cu12 Cu1 47.02(18) . . ? S5 Cu12 Cu1 103.2(2) . . ? Cl12 Cu12 Cu1 142.6(3) . . ? Cu8 Cu12 Cu1 119.90(15) . . ? Cl9 Cu16 Cl6 128.0(3) . . ? Cl9 Cu16 Cl1 118.2(3) . . ? Cl6 Cu16 Cl1 113.5(3) . . ? Cl9 Cu16 Cu1 104.7(2) . . ? Cl6 Cu16 Cu1 101.7(2) . . ? Cl1 Cu16 Cu1 52.67(19) . . ? Cl9 Cu16 Cu6 107.3(2) . . ? Cl6 Cu16 Cu6 51.19(18) . . ? Cl1 Cu16 Cu6 105.8(2) . . ? Cu1 Cu16 Cu6 61.53(12) . . ? Cl9 Cu16 Cu9 49.80(18) . . ? Cl6 Cu16 Cu9 115.0(2) . . ? Cl1 Cu16 Cu9 101.5(2) . . ? Cu1 Cu16 Cu9 59.93(11) . . ? Cu6 Cu16 Cu9 67.75(11) . . ? Cl2 Cu27 Cl11 127.0(3) . . ? Cl2 Cu27 Cl7 120.2(3) . . ? Cl11 Cu27 Cl7 112.7(3) . . ? Cl2 Cu27 Cu2 52.95(19) . . ? Cl11 Cu27 Cu2 108.2(2) . . ? Cl7 Cu27 Cu2 114.0(2) . . ? Cl2 Cu27 Cu7 105.4(2) . . ? Cl11 Cu27 Cu7 108.7(2) . . ? Cl7 Cu27 Cu7 52.72(19) . . ? Cu2 Cu27 Cu7 66.33(13) . . ? Cl2 Cu27 Cu11 118.8(2) . . ? Cl11 Cu27 Cu11 51.60(19) . . ? Cl7 Cu27 Cu11 99.4(2) . . ? Cu2 Cu27 Cu11 69.52(11) . . ? Cu7 Cu27 Cu11 62.68(12) . . ? Cl32 Cu30 Cl31 151.8(4) . . ? Cl32 Cu30 Cl12 103.1(4) . . ? Cl31 Cu30 Cl12 105.0(3) . . ? Cl5 Cu35 Cl3 136.0(3) . . ? Cl5 Cu35 Cl10 106.8(3) . . ? Cl3 Cu35 Cl10 114.1(3) . . ? Cl5 Cu35 Cu3 102.6(2) . . ? Cl3 Cu35 Cu3 52.57(18) . . ? Cl10 Cu35 Cu3 104.6(2) . . ? Cl5 Cu35 Cu10 94.9(2) . . ? Cl3 Cu35 Cu10 98.6(2) . . ? Cl10 Cu35 Cu10 50.66(17) . . ? Cu3 Cu35 Cu10 59.08(11) . . ? Cl4 Cu48 Cl8 120.1(3) . . ? Cl4 Cu48 Cl12 119.7(3) . . ? Cl8 Cu48 Cl12 112.7(3) . . ? Cu16 Cl1 Cu1 76.0(2) . . ? Cu27 Cl2 Cu2 77.4(2) . . ? Cu35 Cl3 Cu3 78.1(2) . . ? Cu48 Cl4 Cu4 91.0(3) . . ? Cu35 Cl5 Cu5 84.9(2) . . ? Cu16 Cl6 Cu6 79.9(2) . . ? Cu27 Cl7 Cu7 75.0(2) . . ? Cu48 Cl8 Cu8 85.1(3) . . ? Cu16 Cl9 Cu9 83.3(2) . . ? Cu10 Cl10 Cu35 77.2(2) . . ? Cu27 Cl11 Cu11 80.3(2) . . ? Cu48 Cl12 Cu12 89.0(3) . . ? Cu48 Cl12 Cu30 159.1(4) . . ? Cu12 Cl12 Cu30 77.8(2) . . ? Cu6 Cl26 Cu2 64.72(18) . . ? Cu4 Cl49 Cu9 69.32(19) . . ? Cu11 Cl81 Cu8 69.47(18) . . ? C11 S1 Cu12 112.7(7) . . ? C11 S1 Cu1 101.6(7) . . ? Cu12 S1 Cu1 86.6(3) . . ? C11 S1 Cu9 107.3(7) . . ? Cu12 S1 Cu9 139.7(3) . . ? Cu1 S1 Cu9 80.9(2) . . ? C11 S1 Cu4 119.8(7) . . ? Cu12 S1 Cu4 87.9(3) . . ? Cu1 S1 Cu4 136.9(3) . . ? Cu9 S1 Cu4 76.1(2) . . ? C21 S2 Cu7 117.2(7) . . ? C21 S2 Cu1 107.1(8) . . ? Cu7 S2 Cu1 90.9(3) . . ? C21 S2 Cu2 110.9(8) . . ? Cu7 S2 Cu2 87.0(3) . . ? Cu1 S2 Cu2 138.2(3) . . ? C21 S2 Cu6 103.2(7) . . ? Cu7 S2 Cu6 139.3(3) . . ? Cu1 S2 Cu6 81.8(2) . . ? Cu2 S2 Cu6 73.3(2) . . ? C31 S3 Cu10 113.0(7) . . ? C31 S3 Cu2 114.1(8) . . ? Cu10 S3 Cu2 88.9(2) . . ? C31 S3 Cu3 104.3(8) . . ? Cu10 S3 Cu3 78.1(2) . . ? Cu2 S3 Cu3 141.5(3) . . ? C31 S3 Cu11 102.2(7) . . ? Cu10 S3 Cu11 140.7(3) . . ? Cu2 S3 Cu11 92.3(2) . . ? Cu3 S3 Cu11 76.9(2) . . ? C41 S4 Cu8 113.8(8) . . ? C41 S4 Cu3 112.7(8) . . ? Cu8 S4 Cu3 87.1(3) . . ? C41 S4 Cu5 107.5(7) . . ? Cu8 S4 Cu5 138.7(3) . . ? Cu3 S4 Cu5 79.2(2) . . ? C41 S4 Cu4 104.8(8) . . ? Cu8 S4 Cu4 92.1(3) . . ? Cu3 S4 Cu4 139.4(3) . . ? Cu5 S4 Cu4 75.0(2) . . ? C51 S5 Cu7 104.4(8) . . ? C51 S5 Cu8 111.4(8) . . ? Cu7 S5 Cu8 144.1(3) . . ? C51 S5 Cu12 102.3(8) . . ? Cu7 S5 Cu12 86.1(3) . . ? Cu8 S5 Cu12 84.0(3) . . ? C51 S5 Cu11 117.6(8) . . ? Cu7 S5 Cu11 83.4(2) . . ? Cu8 S5 Cu11 82.4(2) . . ? Cu12 S5 Cu11 140.1(3) . . ? C61 S6 Cu10 108.2(8) . . ? C61 S6 Cu5 103.2(7) . . ? Cu10 S6 Cu5 79.0(2) . . ? C61 S6 Cu6 119.9(8) . . ? Cu10 S6 Cu6 85.1(2) . . ? Cu5 S6 Cu6 136.9(3) . . ? C61 S6 Cu9 104.4(8) . . ? Cu10 S6 Cu9 142.5(3) . . ? Cu5 S6 Cu9 76.0(2) . . ? Cu6 S6 Cu9 94.4(2) . . ? C13 N1 C14 110.6(19) . . ? C13 N1 C12 114.5(18) . . ? C14 N1 C12 111.3(18) . . ? C22 N2 C23 116(2) . . ? C22 N2 C24 112(2) . . ? C23 N2 C24 112(2) . . ? C34A N3 C33B 87(5) . . ? C34A N3 C32 130(5) . . ? C33B N3 C32 127(4) . . ? C34A N3 C34B 22(4) . . ? C33B N3 C34B 107(4) . . ? C32 N3 C34B 108(3) . . ? C34A N3 C33A 112(5) . . ? C33B N3 C33A 32(3) . . ? C32 N3 C33A 95(3) . . ? C34B N3 C33A 125(3) . . ? C43 N4 C44 114(2) . . ? C43 N4 C42 106(2) . . ? C44 N4 C42 113(2) . . ? C54B N5 C53A 83(4) . . ? C54B N5 C52 135(4) . . ? C53A N5 C52 117(4) . . ? C54B N5 C54A 33(3) . . ? C53A N5 C54A 112(4) . . ? C52 N5 C54A 105(2) . . ? C54B N5 C53B 100(4) . . ? C53A N5 C53B 21(4) . . ? C52 N5 C53B 96(3) . . ? C54A N5 C53B 124(3) . . ? C63 N6 C62 109.8(19) . . ? C63 N6 C64 114(2) . . ? C62 N6 C64 110.2(19) . . ? C12 C11 S1 113.5(16) . . ? C11 C12 N1 118.7(19) . . ? C22 C21 S2 116.8(16) . . ? C21 C22 N2 116(2) . . ? C32 C31 S3 117.5(18) . . ? N3 C32 C31 117(2) . . ? C42 C41 S4 116.5(18) . . ? C41 C42 N4 114(2) . . ? C52 C51 S5 115.1(18) . . ? C51 C52 N5 118(2) . . ? C62 C61 S6 112.8(16) . . ? N6 C62 C61 115.9(19) . . ? _diffrn_measured_fraction_theta_max 0.854 _diffrn_reflns_theta_full 24.02 _diffrn_measured_fraction_theta_full 0.854 _refine_diff_density_max 1.055 _refine_diff_density_min -0.981 _refine_diff_density_rms 0.213 #=END data_za66b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H42 Br13 Cu13 N6 O2 S6' _chemical_formula_weight 2359.73 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' 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Cu' 'Cu' 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Br' 'Br' -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'monoclinic' _symmetry_space_group_name_H-M 'C 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' _cell_length_a 22.074(4) _cell_length_b 11.955(2) _cell_length_c 21.039(4) _cell_angle_alpha 90.00 _cell_angle_beta 115.20(2) _cell_angle_gamma 90.00 _cell_volume 5023.7(16) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description 'needle' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 3.120 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4400 _exptl_absorpt_coefficient_mu 15.995 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.0864 _exptl_absorpt_correction_T_max 0.1977 _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 4263 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0498 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 1.99 _diffrn_reflns_theta_max 25.00 _reflns_number_total 4263 _reflns_number_gt 3386 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.03(7) _refine_ls_number_reflns 4263 _refine_ls_number_parameters 345 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.1082 _refine_ls_R_factor_gt 0.0867 _refine_ls_wR_factor_ref 0.1965 _refine_ls_wR_factor_gt 0.1908 _refine_ls_goodness_of_fit_ref 2.276 _refine_ls_restrained_S_all 2.272 _refine_ls_shift/su_max 0.849 _refine_ls_shift/su_mean 0.058 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Br1 Br 0.2548(3) 0.5353(6) 0.1934(3) 0.0417(16) Uani 1 d . . . Br2 Br 0.4472(3) 0.1679(6) 0.0784(3) 0.0470(17) Uani 1 d . . . Br3 Br 0.7795(3) 0.4660(5) 0.3346(3) 0.0400(16) Uani 1 d . . . Br4 Br 0.5825(3) 0.8331(4) 0.4443(4) 0.0484(18) Uani 1 d . . . Br5 Br 0.3598(3) 0.8613(5) 0.1943(3) 0.0366(15) Uani 1 d . . . Br6 Br 0.3789(3) 0.3274(5) 0.3634(3) 0.0333(14) Uani 1 d . . . Br7 Br 0.6737(3) 0.1386(5) 0.3322(3) 0.0358(15) Uani 1 d . . . Br8 Br 0.5155(5) 0.5383(2) 0.5132(5) 0.0390(7) Uani 1 d . . . Br9 Br 0.4828(3) 0.0853(5) 0.3301(3) 0.0449(17) Uani 1 d . . . Br10 Br 0.7332(3) 0.5095(6) 0.5081(3) 0.0498(18) Uani 1 d . . . Br11 Br 0.6554(3) 0.6729(6) 0.1621(3) 0.0392(16) Uani 1 d . . . Br12 Br 0.3027(3) 0.4892(5) 0.0185(3) 0.0393(15) Uani 1 d . . . Br13 Br 0.5500(3) 0.9150(5) 0.1980(4) 0.0487(19) Uani 1 d . . . Cu1 Cu 0.3728(3) 0.5056(7) 0.2492(4) 0.0421(19) Uani 1 d . . . Cu2 Cu 0.4830(3) 0.3074(6) 0.1697(4) 0.0324(17) Uani 1 d . . . Cu3 Cu 0.6622(4) 0.4926(6) 0.2788(5) 0.049(2) Uani 1 d . . . Cu4 Cu 0.5493(3) 0.6914(6) 0.3577(4) 0.0330(18) Uani 1 d . . . Cu5 Cu 0.4315(3) 0.7006(6) 0.2190(3) 0.0287(15) Uiso 1 d . . . Cu6 Cu 0.5322(4) 0.5076(5) 0.1318(4) 0.0390(16) Uani 1 d . . . Cu7 Cu 0.6027(3) 0.2965(6) 0.3098(3) 0.0302(16) Uani 1 d . . . Cu8 Cu 0.4905(4) 0.4831(8) 0.3936(4) 0.072(3) Uani 1 d . . . Cu9 Cu 0.4693(4) 0.2868(7) 0.3070(4) 0.051(3) Uani 1 d . . . Cu10 Cu 0.6358(3) 0.5006(6) 0.3990(4) 0.0305(16) Uani 1 d . . . Cu11 Cu 0.5657(4) 0.7111(8) 0.2200(4) 0.051(3) Uani 1 d . . . Cu12 Cu 0.3971(3) 0.5000(6) 0.1277(3) 0.0260(15) Uani 1 d . . . Cu13 Cu 0.5609(10) 1.0504(17) 0.2892(12) 0.045(3) Uiso 0.34(3) d P . . Cu14 Cu 0.511(2) 0.920(3) 0.301(2) 0.045(3) Uiso 0.136(12) d P . . Cu15 Cu 0.556(3) 1.079(5) 0.260(4) 0.045(3) Uiso 0.12(2) d P . . Cu16 Cu 0.4746(11) 0.948(2) 0.2506(13) 0.045(3) Uiso 0.35(2) d P . . S1 S 0.4455(5) 0.6347(9) 0.3243(6) 0.013(2) Uiso 1 d D . . S2 S 0.4017(5) 0.3574(10) 0.2016(6) 0.018(3) Uiso 1 d D . . S3 S 0.5916(6) 0.3704(11) 0.2055(7) 0.027(3) Uiso 1 d D . . S4 S 0.6308(6) 0.6436(10) 0.3276(6) 0.019(3) Uiso 1 d D . . S5 S 0.4658(6) 0.6431(11) 0.1384(6) 0.023(3) Uiso 1 d D . . S6 S 0.5664(5) 0.3608(9) 0.3888(6) 0.012(2) Uiso 1 d D . . N13 N 0.340(2) 0.731(4) 0.434(2) 0.073(17) Uiso 1 d D . . H13A H 0.3768 0.7706 0.4590 0.109 Uiso 1 calc R . . H13B H 0.3275 0.6933 0.4624 0.109 Uiso 1 calc R . . H13C H 0.3077 0.7767 0.4070 0.109 Uiso 1 calc R . . N23 N 0.3200(17) 0.127(3) 0.2291(17) 0.026(9) Uiso 1 d D . . H23A H 0.3527 0.1539 0.2681 0.039 Uiso 1 calc R . . H23B H 0.3170 0.0537 0.2327 0.039 Uiso 1 calc R . . H23C H 0.2814 0.1592 0.2229 0.039 Uiso 1 calc R . . N33 N 0.7000(14) 0.272(2) 0.0998(14) 0.010(7) Uiso 1 d D . . H33A H 0.7272 0.2167 0.1234 0.016 Uiso 1 calc R . . H33B H 0.7220 0.3197 0.0847 0.016 Uiso 1 calc R . . H33C H 0.6651 0.2443 0.0632 0.016 Uiso 1 calc R . . N43 N 0.7112(19) 0.876(4) 0.2937(19) 0.034(11) Uiso 1 d D . . H43A H 0.7542 0.8788 0.3020 0.051 Uiso 1 calc R . . H43B H 0.6913 0.9400 0.2753 0.051 Uiso 1 calc R . . H43C H 0.6913 0.8201 0.2638 0.051 Uiso 1 calc R . . N53 N 0.387(4) 0.881(5) -0.006(4) 0.19(3) Uiso 1 d D . . H53A H 0.4252 0.9164 0.0168 0.284 Uiso 1 calc R . . H53B H 0.3528 0.9279 -0.0147 0.284 Uiso 1 calc R . . H53C H 0.3845 0.8528 -0.0457 0.284 Uiso 1 calc R . . N63 N 0.6406(11) 0.0975(16) 0.4722(12) 0.016(5) Uiso 1 d D . . H63A H 0.6237 0.0595 0.4973 0.024 Uiso 1 calc R . . H63B H 0.6766 0.0622 0.4735 0.024 Uiso 1 calc R . . H63C H 0.6100 0.1023 0.4279 0.024 Uiso 1 calc R . . C11 C 0.4027(16) 0.713(3) 0.368(2) 0.032(11) Uiso 1 d D . . H11A H 0.4365 0.7466 0.4099 0.038 Uiso 1 calc R . . H11B H 0.3781 0.7735 0.3369 0.038 Uiso 1 calc R . . C12 C 0.3556(17) 0.650(3) 0.3880(19) 0.023(9) Uiso 1 d D . . H12A H 0.3763 0.5826 0.4137 0.028 Uiso 1 calc R . . H12B H 0.3153 0.6300 0.3469 0.028 Uiso 1 calc R . . C21 C 0.3280(11) 0.2754(19) 0.1475(16) 0.007(7) Uiso 1 d D . . H21A H 0.2894 0.3056 0.1523 0.008 Uiso 1 calc R . . H21B H 0.3201 0.2826 0.0987 0.008 Uiso 1 calc R . . C22 C 0.3351(18) 0.154(2) 0.1669(17) 0.016(9) Uiso 1 d D . . H22A H 0.3804 0.1303 0.1777 0.019 Uiso 1 calc R . . H22B H 0.3050 0.1110 0.1267 0.019 Uiso 1 calc R . . C31 C 0.6241(13) 0.272(2) 0.1608(15) 0.008(7) Uiso 1 d D . . H31A H 0.6434 0.2070 0.1902 0.010 Uiso 1 calc R . . H31B H 0.5883 0.2468 0.1170 0.010 Uiso 1 calc R . . C32 C 0.6760(17) 0.332(3) 0.147(2) 0.028(10) Uiso 1 d D . . H32A H 0.7141 0.3461 0.1914 0.034 Uiso 1 calc R . . H32B H 0.6581 0.4041 0.1260 0.034 Uiso 1 calc R . . C41 C 0.7046(15) 0.730(3) 0.371(2) 0.047(14) Uiso 1 d D . . H41A H 0.7206 0.7164 0.4206 0.057 Uiso 1 calc R . . H41B H 0.7382 0.7001 0.3571 0.057 Uiso 1 calc R . . C42 C 0.706(3) 0.855(3) 0.362(2) 0.040(14) Uiso 1 d D . . H42A H 0.7434 0.8871 0.4011 0.048 Uiso 1 calc R . . H42B H 0.6647 0.8875 0.3603 0.048 Uiso 1 calc R . . C51 C 0.4397(11) 0.710(2) 0.0535(11) 0.003(6) Uiso 1 d D . . H51A H 0.4768 0.7523 0.0525 0.004 Uiso 1 calc R . . H51B H 0.4268 0.6536 0.0171 0.004 Uiso 1 calc R . . C52 C 0.3819(16) 0.787(3) 0.039(2) 0.033(11) Uiso 1 d D . . H52A H 0.3399 0.7473 0.0154 0.040 Uiso 1 calc R . . H52B H 0.3837 0.8165 0.0832 0.040 Uiso 1 calc R . . C61 C 0.5947(19) 0.275(4) 0.4682(18) 0.053(15) Uiso 1 d D . . H61A H 0.5939 0.3245 0.5046 0.063 Uiso 1 calc R . . H61B H 0.5596 0.2207 0.4595 0.063 Uiso 1 calc R . . C62 C 0.6596(13) 0.2114(19) 0.5018(16) 0.039(13) Uiso 1 d D . . H62A H 0.6934 0.2434 0.4893 0.047 Uiso 1 calc R . . H62B H 0.6762 0.2106 0.5526 0.047 Uiso 1 calc R . . O1 O 0.5209(13) 0.9804(19) 0.0141(16) 0.14(2) Uiso 0.58 d PR . . O2 O 0.5680(13) 0.0316(19) 0.5541(16) 0.103(13) Uiso 1 d R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Br1 0.035(3) 0.052(4) 0.038(3) 0.007(3) 0.016(3) 0.005(3) Br2 0.044(3) 0.059(4) 0.032(3) -0.002(3) 0.011(2) 0.013(3) Br3 0.034(3) 0.035(3) 0.065(4) 0.011(3) 0.035(3) 0.012(3) Br4 0.073(4) 0.012(2) 0.085(4) -0.019(3) 0.058(4) -0.014(2) Br5 0.039(3) 0.038(3) 0.041(3) 0.002(3) 0.024(3) 0.010(3) Br6 0.036(3) 0.052(4) 0.015(2) -0.001(2) 0.014(2) -0.002(3) Br7 0.042(3) 0.017(3) 0.051(4) 0.004(3) 0.023(3) 0.014(2) Br8 0.0603(17) 0.0385(15) 0.0213(12) 0.002(4) 0.0204(12) 0.006(4) Br9 0.036(3) 0.038(4) 0.041(3) 0.001(3) -0.002(3) -0.005(3) Br10 0.036(3) 0.062(4) 0.026(3) 0.013(3) -0.011(3) -0.013(3) Br11 0.031(3) 0.050(4) 0.045(3) -0.009(3) 0.023(3) -0.004(3) Br12 0.048(3) 0.040(3) 0.027(3) 0.000(3) 0.012(3) -0.005(3) Br13 0.039(3) 0.023(3) 0.073(5) 0.000(3) 0.013(3) 0.010(3) Cu1 0.037(3) 0.055(5) 0.037(4) -0.026(3) 0.019(3) -0.014(3) Cu2 0.034(4) 0.036(4) 0.032(4) 0.001(3) 0.019(3) 0.006(3) Cu3 0.040(4) 0.033(4) 0.091(6) -0.024(4) 0.045(4) -0.003(3) Cu4 0.026(3) 0.028(4) 0.059(5) 0.001(3) 0.030(3) -0.001(3) Cu6 0.059(3) 0.026(3) 0.045(4) 0.007(3) 0.034(3) 0.021(2) Cu7 0.048(3) 0.032(3) 0.024(2) 0.0044(16) 0.029(2) 0.0155(18) Cu8 0.107(6) 0.094(6) 0.018(3) 0.025(3) 0.029(4) 0.083(5) Cu9 0.043(5) 0.039(5) 0.044(5) 0.011(4) -0.008(4) -0.012(4) Cu10 0.036(3) 0.023(3) 0.031(4) 0.005(3) 0.012(3) -0.010(3) Cu11 0.032(4) 0.065(6) 0.032(4) 0.018(4) -0.010(4) -0.026(4) Cu12 0.027(3) 0.028(4) 0.023(3) 0.000(3) 0.011(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 Br1 Cu1 2.385(9) . ? Br2 Cu2 2.409(10) . ? Br3 Cu3 2.365(9) . ? Br4 Cu4 2.364(10) . ? Br5 Cu5 2.402(9) . ? Br5 Cu16 2.52(2) . ? Br6 Cu9 2.766(12) . ? Br7 Cu7 2.369(8) . ? Br7 Cu13 2.49(2) 1_545 ? Br7 Cu15 2.50(5) 1_545 ? Br8 Cu8 2.427(11) . ? Br8 Cu6 2.426(11) 2_565 ? Br9 Cu14 2.24(4) 1_545 ? Br9 Cu13 2.27(2) 1_545 ? Br9 Cu16 2.29(2) 1_545 ? Br9 Cu9 2.450(11) . ? Br9 Cu15 2.61(6) 1_545 ? Br10 Cu10 2.388(9) . ? Br11 Cu11 2.768(12) . ? Br12 Cu12 2.359(9) . ? Br13 Cu15 2.32(5) . ? Br13 Cu16 2.39(2) . ? Br13 Cu13 2.44(2) . ? Br13 Cu11 2.478(12) . ? Br13 Cu14 2.65(4) . ? Cu1 S2 2.257(14) . ? Cu1 S1 2.301(12) . ? Cu1 Cu12 2.827(10) . ? Cu1 Cu5 2.868(11) . ? Cu1 Cu8 3.054(10) . ? Cu2 S2 2.249(14) . ? Cu2 S3 2.312(14) . ? Cu2 Cu12 2.874(10) . ? Cu2 Cu6 2.877(10) . ? Cu2 Cu7 3.008(10) . ? Cu2 Cu9 3.040(12) . ? Cu3 S3 2.212(15) . ? Cu3 S4 2.325(14) . ? Cu3 Cu10 2.830(11) . ? Cu3 Cu7 2.894(11) . ? Cu4 S1 2.199(12) . ? Cu4 S4 2.220(14) . ? Cu4 Cu10 2.861(10) . ? Cu4 Cu14 2.95(4) . ? Cu4 Cu5 2.971(10) . ? Cu4 Cu8 3.048(12) . ? Cu5 S5 2.239(15) . ? Cu5 S1 2.246(13) . ? Cu5 Cu11 2.955(10) . ? Cu5 Cu12 2.961(10) . ? Cu6 S5 2.228(14) . ? Cu6 S3 2.254(15) . ? Cu6 Br8 2.426(11) 2_564 ? Cu6 Cu12 2.947(9) . ? Cu6 Cu11 2.956(12) . ? Cu7 S3 2.280(15) . ? Cu7 S6 2.266(13) . ? Cu7 Cu15 2.83(5) 1_545 ? Cu7 Cu9 2.923(11) . ? Cu7 Cu10 2.974(10) . ? Cu8 S6 2.259(13) . ? Cu8 S1 2.271(13) . ? Cu8 Cu9 2.885(13) . ? Cu9 S2 2.244(14) . ? Cu9 S6 2.281(13) . ? Cu10 S6 2.215(13) . ? Cu10 S4 2.247(14) . ? Cu11 S4 2.252(14) . ? Cu11 S5 2.290(14) . ? Cu12 S5 2.233(14) . ? Cu12 S2 2.280(14) . ? Cu13 Cu15 0.67(6) . ? Cu13 Cu14 1.99(4) . ? Cu13 Cu16 2.112(17) . ? Cu13 Br9 2.27(2) 1_565 ? Cu13 Br7 2.49(2) 1_565 ? Cu14 Cu16 1.07(5) . ? Cu14 Br9 2.24(4) 1_565 ? Cu14 Cu15 2.47(7) . ? Cu15 Cu16 2.32(6) . ? Cu15 Br7 2.50(5) 1_565 ? Cu15 Br9 2.61(6) 1_565 ? Cu15 Cu7 2.83(5) 1_565 ? Cu16 Br9 2.29(2) 1_565 ? S1 C11 1.828(19) . ? S2 C21 1.823(17) . ? S3 C31 1.833(18) . ? S4 C41 1.81(2) . ? S5 C51 1.812(17) . ? S6 C61 1.83(2) . ? N13 C12 1.50(2) . ? N23 C22 1.51(2) . ? N33 C32 1.49(2) . ? N43 C42 1.51(2) . ? N53 C52 1.50(2) . ? N63 C62 1.48(2) . ? C11 C12 1.48(2) . ? C21 C22 1.50(2) . ? C31 C32 1.48(2) . ? C41 C42 1.50(2) . ? C51 C52 1.50(2) . ? C61 C62 1.51(2) . ? O1 O2 1.032(6) 2_564 ? O2 O1 1.032(6) 2_565 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu5 Br5 Cu16 77.9(6) . . ? Cu7 Br7 Cu13 77.9(5) . 1_545 ? Cu7 Br7 Cu15 71.1(13) . 1_545 ? Cu13 Br7 Cu15 15.5(15) 1_545 1_545 ? Cu8 Br8 Cu6 150.8(2) . 2_565 ? Cu14 Br9 Cu13 52.4(11) 1_545 1_545 ? Cu14 Br9 Cu16 27.4(12) 1_545 1_545 ? Cu13 Br9 Cu16 55.1(6) 1_545 1_545 ? Cu14 Br9 Cu9 147.1(10) 1_545 . ? Cu13 Br9 Cu9 98.8(6) 1_545 . ? Cu16 Br9 Cu9 126.3(7) 1_545 . ? Cu14 Br9 Cu15 60.5(15) 1_545 1_545 ? Cu13 Br9 Cu15 13.7(14) 1_545 1_545 ? Cu16 Br9 Cu15 56.0(13) 1_545 1_545 ? Cu9 Br9 Cu15 88.2(14) . 1_545 ? Cu15 Br13 Cu16 58.9(15) . . ? Cu15 Br13 Cu13 16.0(16) . . ? Cu16 Br13 Cu13 51.8(6) . . ? Cu15 Br13 Cu11 139.0(19) . . ? Cu16 Br13 Cu11 98.5(7) . . ? Cu13 Br13 Cu11 123.1(7) . . ? Cu15 Br13 Cu14 59.0(17) . . ? Cu16 Br13 Cu14 23.9(10) . . ? Cu13 Br13 Cu14 45.8(10) . . ? Cu11 Br13 Cu14 86.4(9) . . ? S2 Cu1 S1 125.8(5) . . ? S2 Cu1 Br1 110.8(4) . . ? S1 Cu1 Br1 122.3(4) . . ? S2 Cu1 Cu12 51.8(4) . . ? S1 Cu1 Cu12 106.9(4) . . ? Br1 Cu1 Cu12 98.4(3) . . ? S2 Cu1 Cu5 107.4(4) . . ? S1 Cu1 Cu5 50.0(3) . . ? Br1 Cu1 Cu5 105.8(4) . . ? Cu12 Cu1 Cu5 62.6(3) . . ? S2 Cu1 Cu8 95.2(4) . . ? S1 Cu1 Cu8 47.7(3) . . ? Br1 Cu1 Cu8 142.3(4) . . ? Cu12 Cu1 Cu8 119.2(3) . . ? Cu5 Cu1 Cu8 91.0(3) . . ? S2 Cu2 S3 131.7(5) . . ? S2 Cu2 Br2 112.9(4) . . ? S3 Cu2 Br2 115.4(5) . . ? S2 Cu2 Cu12 51.1(4) . . ? S3 Cu2 Cu12 107.2(4) . . ? Br2 Cu2 Cu12 111.1(3) . . ? S2 Cu2 Cu6 107.7(4) . . ? S3 Cu2 Cu6 50.0(4) . . ? Br2 Cu2 Cu6 112.9(4) . . ? Cu12 Cu2 Cu6 61.7(2) . . ? S2 Cu2 Cu7 101.5(4) . . ? S3 Cu2 Cu7 48.6(4) . . ? Br2 Cu2 Cu7 127.2(3) . . ? Cu12 Cu2 Cu7 121.7(3) . . ? Cu6 Cu2 Cu7 91.7(3) . . ? S2 Cu2 Cu9 47.3(4) . . ? S3 Cu2 Cu9 103.1(4) . . ? Br2 Cu2 Cu9 124.7(4) . . ? Cu12 Cu2 Cu9 92.1(3) . . ? Cu6 Cu2 Cu9 122.2(3) . . ? Cu7 Cu2 Cu9 57.8(2) . . ? S3 Cu3 S4 124.5(5) . . ? S3 Cu3 Br3 123.7(5) . . ? S4 Cu3 Br3 110.8(5) . . ? S3 Cu3 Cu10 107.1(5) . . ? S4 Cu3 Cu10 50.5(4) . . ? Br3 Cu3 Cu10 99.2(4) . . ? S3 Cu3 Cu7 50.9(4) . . ? S4 Cu3 Cu7 106.3(4) . . ? Br3 Cu3 Cu7 106.6(4) . . ? Cu10 Cu3 Cu7 62.6(3) . . ? S1 Cu4 S4 133.7(6) . . ? S1 Cu4 Br4 113.9(4) . . ? S4 Cu4 Br4 112.4(4) . . ? S1 Cu4 Cu10 108.7(4) . . ? S4 Cu4 Cu10 50.6(4) . . ? Br4 Cu4 Cu10 112.9(4) . . ? S1 Cu4 Cu14 94.3(9) . . ? S4 Cu4 Cu14 104.5(8) . . ? Br4 Cu4 Cu14 65.9(8) . . ? Cu10 Cu4 Cu14 154.0(8) . . ? S1 Cu4 Cu5 48.7(3) . . ? S4 Cu4 Cu5 101.9(5) . . ? Br4 Cu4 Cu5 125.8(3) . . ? Cu10 Cu4 Cu5 121.3(3) . . ? Cu14 Cu4 Cu5 65.6(8) . . ? S1 Cu4 Cu8 48.0(3) . . ? S4 Cu4 Cu8 110.1(4) . . ? Br4 Cu4 Cu8 114.8(4) . . ? Cu10 Cu4 Cu8 64.7(2) . . ? Cu14 Cu4 Cu8 140.8(8) . . ? Cu5 Cu4 Cu8 89.2(3) . . ? S5 Cu5 S1 133.7(5) . . ? S5 Cu5 Br5 119.1(5) . . ? S1 Cu5 Br5 107.1(4) . . ? S5 Cu5 Cu1 104.4(4) . . ? S1 Cu5 Cu1 51.8(3) . . ? Br5 Cu5 Cu1 112.3(3) . . ? S5 Cu5 Cu11 50.0(4) . . ? S1 Cu5 Cu11 107.0(4) . . ? Br5 Cu5 Cu11 122.3(4) . . ? Cu1 Cu5 Cu11 125.4(3) . . ? S5 Cu5 Cu12 48.5(4) . . ? S1 Cu5 Cu12 104.2(4) . . ? Br5 Cu5 Cu12 123.0(3) . . ? Cu1 Cu5 Cu12 58.0(2) . . ? Cu11 Cu5 Cu12 91.1(3) . . ? S5 Cu5 Cu4 107.2(4) . . ? S1 Cu5 Cu4 47.4(3) . . ? Br5 Cu5 Cu4 117.6(3) . . ? Cu1 Cu5 Cu4 92.4(3) . . ? Cu11 Cu5 Cu4 62.6(2) . . ? Cu12 Cu5 Cu4 118.8(3) . . ? S5 Cu6 S3 133.8(6) . . ? S5 Cu6 Br8 114.4(5) . 2_564 ? S3 Cu6 Br8 109.4(4) . 2_564 ? S5 Cu6 Cu2 104.6(4) . . ? S3 Cu6 Cu2 51.8(4) . . ? Br8 Cu6 Cu2 100.8(3) 2_564 . ? S5 Cu6 Cu12 48.7(4) . . ? S3 Cu6 Cu12 106.5(4) . . ? Br8 Cu6 Cu12 104.8(4) 2_564 . ? Cu2 Cu6 Cu12 59.1(2) . . ? S5 Cu6 Cu11 50.1(4) . . ? S3 Cu6 Cu11 104.5(4) . . ? Br8 Cu6 Cu11 136.0(3) 2_564 . ? Cu2 Cu6 Cu11 122.3(3) . . ? Cu12 Cu6 Cu11 91.3(3) . . ? S3 Cu7 S6 130.4(5) . . ? S3 Cu7 Br7 106.9(4) . . ? S6 Cu7 Br7 122.3(4) . . ? S3 Cu7 Cu15 97.2(15) . 1_545 ? S6 Cu7 Cu15 113.3(12) . 1_545 ? Br7 Cu7 Cu15 56.6(11) . 1_545 ? S3 Cu7 Cu3 48.9(4) . . ? S6 Cu7 Cu3 103.1(4) . . ? Br7 Cu7 Cu3 111.4(3) . . ? Cu15 Cu7 Cu3 142.2(13) 1_545 . ? S3 Cu7 Cu9 107.6(4) . . ? S6 Cu7 Cu9 50.2(3) . . ? Br7 Cu7 Cu9 123.2(4) . . ? Cu15 Cu7 Cu9 75.5(10) 1_545 . ? Cu3 Cu7 Cu9 125.3(3) . . ? S3 Cu7 Cu10 100.7(4) . . ? S6 Cu7 Cu10 47.7(3) . . ? Br7 Cu7 Cu10 124.3(3) . . ? Cu15 Cu7 Cu10 160.2(13) 1_545 . ? Cu3 Cu7 Cu10 57.6(3) . . ? Cu9 Cu7 Cu10 91.1(3) . . ? S3 Cu7 Cu2 49.5(4) . . ? S6 Cu7 Cu2 105.5(4) . . ? Br7 Cu7 Cu2 117.4(3) . . ? Cu15 Cu7 Cu2 69.2(14) 1_545 . ? Cu3 Cu7 Cu2 92.2(3) . . ? Cu9 Cu7 Cu2 61.6(3) . . ? Cu10 Cu7 Cu2 117.4(3) . . ? S6 Cu8 S1 128.2(5) . . ? S6 Cu8 Br8 112.1(4) . . ? S1 Cu8 Br8 107.0(4) . . ? S6 Cu8 Cu9 50.9(4) . . ? S1 Cu8 Cu9 109.6(4) . . ? Br8 Cu8 Cu9 141.3(4) . . ? S6 Cu8 Cu4 96.6(4) . . ? S1 Cu8 Cu4 46.0(3) . . ? Br8 Cu8 Cu4 95.9(4) . . ? Cu9 Cu8 Cu4 118.7(3) . . ? S6 Cu8 Cu1 110.2(4) . . ? S1 Cu8 Cu1 48.5(3) . . ? Br8 Cu8 Cu1 136.8(4) . . ? Cu9 Cu8 Cu1 66.6(3) . . ? Cu4 Cu8 Cu1 87.3(3) . . ? S2 Cu9 S6 128.0(6) . . ? S2 Cu9 Br9 122.6(5) . . ? S6 Cu9 Br9 103.6(4) . . ? S2 Cu9 Br6 93.5(4) . . ? S6 Cu9 Br6 103.1(5) . . ? Br9 Cu9 Br6 97.9(4) . . ? S2 Cu9 Cu8 100.3(5) . . ? S6 Cu9 Cu8 50.2(4) . . ? Br9 Cu9 Cu8 134.5(4) . . ? Br6 Cu9 Cu8 62.5(3) . . ? S2 Cu9 Cu7 104.2(5) . . ? S6 Cu9 Cu7 49.8(4) . . ? Br9 Cu9 Cu7 89.9(3) . . ? Br6 Cu9 Cu7 152.8(4) . . ? Cu8 Cu9 Cu7 93.6(3) . . ? S2 Cu9 Cu2 47.5(4) . . ? S6 Cu9 Cu2 104.1(5) . . ? Br9 Cu9 Cu2 102.4(4) . . ? Br6 Cu9 Cu2 140.9(3) . . ? Cu8 Cu9 Cu2 118.6(4) . . ? Cu7 Cu9 Cu2 60.6(3) . . ? S6 Cu10 S4 132.4(5) . . ? S6 Cu10 Br10 115.4(4) . . ? S4 Cu10 Br10 112.1(4) . . ? S6 Cu10 Cu3 106.6(4) . . ? S4 Cu10 Cu3 53.0(4) . . ? Br10 Cu10 Cu3 114.6(3) . . ? S6 Cu10 Cu4 103.2(4) . . ? S4 Cu10 Cu4 49.8(4) . . ? Br10 Cu10 Cu4 117.9(4) . . ? Cu3 Cu10 Cu4 96.9(3) . . ? S6 Cu10 Cu7 49.1(4) . . ? S4 Cu10 Cu7 105.8(4) . . ? Br10 Cu10 Cu7 121.4(3) . . ? Cu3 Cu10 Cu7 59.8(3) . . ? Cu4 Cu10 Cu7 120.6(3) . . ? S4 Cu11 S5 128.7(6) . . ? S4 Cu11 Br13 121.2(5) . . ? S5 Cu11 Br13 101.3(5) . . ? S4 Cu11 Br11 96.5(5) . . ? S5 Cu11 Br11 104.6(5) . . ? Br13 Cu11 Br11 98.6(3) . . ? S4 Cu11 Cu5 101.6(5) . . ? S5 Cu11 Cu5 48.5(4) . . ? Br13 Cu11 Cu5 88.8(4) . . ? Br11 Cu11 Cu5 153.2(4) . . ? S4 Cu11 Cu6 102.6(5) . . ? S5 Cu11 Cu6 48.2(4) . . ? Br13 Cu11 Cu6 135.6(4) . . ? Br11 Cu11 Cu6 67.9(3) . . ? Cu5 Cu11 Cu6 88.8(3) . . ? S5 Cu12 S2 132.3(5) . . ? S5 Cu12 Br12 114.8(4) . . ? S2 Cu12 Br12 112.8(4) . . ? S5 Cu12 Cu1 105.9(4) . . ? S2 Cu12 Cu1 51.1(4) . . ? Br12 Cu12 Cu1 116.9(3) . . ? S5 Cu12 Cu2 104.6(4) . . ? S2 Cu12 Cu2 50.1(4) . . ? Br12 Cu12 Cu2 116.7(3) . . ? Cu1 Cu12 Cu2 95.5(3) . . ? S5 Cu12 Cu6 48.6(4) . . ? S2 Cu12 Cu6 104.6(4) . . ? Br12 Cu12 Cu6 119.6(3) . . ? Cu1 Cu12 Cu6 123.5(3) . . ? Cu2 Cu12 Cu6 59.2(2) . . ? S5 Cu12 Cu5 48.6(4) . . ? S2 Cu12 Cu5 103.8(4) . . ? Br12 Cu12 Cu5 123.5(3) . . ? Cu1 Cu12 Cu5 59.4(3) . . ? Cu2 Cu12 Cu5 119.8(3) . . ? Cu6 Cu12 Cu5 88.8(3) . . ? Cu15 Cu13 Cu14 129(5) . . ? Cu15 Cu13 Cu16 99(5) . . ? Cu14 Cu13 Cu16 30.2(13) . . ? Cu15 Cu13 Br9 113(5) . 1_565 ? Cu14 Cu13 Br9 63.0(12) . 1_565 ? Cu16 Cu13 Br9 63.0(7) . 1_565 ? Cu15 Cu13 Br13 72(5) . . ? Cu14 Cu13 Br13 72.6(13) . . ? Cu16 Cu13 Br13 62.8(7) . . ? Br9 Cu13 Br13 125.6(9) 1_565 . ? Cu15 Cu13 Br7 83(5) . 1_565 ? Cu14 Cu13 Br7 144.0(16) . 1_565 ? Cu16 Cu13 Br7 169.2(8) . 1_565 ? Br9 Cu13 Br7 126.0(9) 1_565 1_565 ? Br13 Cu13 Br7 108.4(8) . 1_565 ? Cu16 Cu14 Cu13 81(2) . . ? Cu16 Cu14 Br9 79(2) . 1_565 ? Cu13 Cu14 Br9 64.6(13) . 1_565 ? Cu16 Cu14 Cu15 70(2) . . ? Cu13 Cu14 Cu15 12.3(14) . . ? Br9 Cu14 Cu15 67.2(15) 1_565 . ? Cu16 Cu14 Br13 64(2) . . ? Cu13 Cu14 Br13 61.6(12) . . ? Br9 Cu14 Br13 117.9(15) 1_565 . ? Cu15 Cu14 Br13 53.9(14) . . ? Cu16 Cu14 Cu4 131(3) . . ? Cu13 Cu14 Cu4 134.2(19) . . ? Br9 Cu14 Cu4 140.4(16) 1_565 . ? Cu15 Cu14 Cu4 140(2) . . ? Br13 Cu14 Cu4 100.0(12) . . ? Cu13 Cu15 Br13 92(5) . . ? Cu13 Cu15 Cu16 64(4) . . ? Br13 Cu15 Cu16 62.0(13) . . ? Cu13 Cu15 Cu14 39(4) . . ? Br13 Cu15 Cu14 67.1(17) . . ? Cu16 Cu15 Cu14 25.7(14) . . ? Cu13 Cu15 Br7 82(5) . 1_565 ? Br13 Cu15 Br7 112(2) . 1_565 ? Cu16 Cu15 Br7 144(4) . 1_565 ? Cu14 Cu15 Br7 118(3) . 1_565 ? Cu13 Cu15 Br9 53(4) . 1_565 ? Br13 Cu15 Br9 116(2) . 1_565 ? Cu16 Cu15 Br9 55.0(13) . 1_565 ? Cu14 Cu15 Br9 52.3(14) . 1_565 ? Br7 Cu15 Br9 112(2) 1_565 1_565 ? Cu13 Cu15 Cu7 103(5) . 1_565 ? Br13 Cu15 Cu7 155(2) . 1_565 ? Cu16 Cu15 Cu7 143(2) . 1_565 ? Cu14 Cu15 Cu7 136(3) . 1_565 ? Br7 Cu15 Cu7 52.3(10) 1_565 1_565 ? Br9 Cu15 Cu7 88.8(15) 1_565 1_565 ? Cu14 Cu16 Cu13 69(2) . . ? Cu14 Cu16 Br9 74(2) . 1_565 ? Cu13 Cu16 Br9 61.9(7) . 1_565 ? Cu14 Cu16 Cu15 85(2) . . ? Cu13 Cu16 Cu15 16.6(15) . . ? Br9 Cu16 Cu15 68.9(13) 1_565 . ? Cu14 Cu16 Br13 92(2) . . ? Cu13 Cu16 Br13 65.4(7) . . ? Br9 Cu16 Br13 127.1(10) 1_565 . ? Cu15 Cu16 Br13 59.1(13) . . ? Cu14 Cu16 Br5 121(3) . . ? Cu13 Cu16 Br5 168.9(11) . . ? Br9 Cu16 Br5 112.9(9) 1_565 . ? Cu15 Cu16 Br5 155(2) . . ? Br13 Cu16 Br5 118.2(10) . . ? C11 S1 Cu4 111.9(12) . . ? C11 S1 Cu5 115.5(14) . . ? Cu4 S1 Cu5 83.9(4) . . ? C11 S1 Cu8 105.4(13) . . ? Cu4 S1 Cu8 86.0(5) . . ? Cu5 S1 Cu8 138.7(6) . . ? C11 S1 Cu1 109.2(12) . . ? Cu4 S1 Cu1 138.9(6) . . ? Cu5 S1 Cu1 78.2(4) . . ? Cu8 S1 Cu1 83.8(5) . . ? C21 S2 Cu1 110.7(11) . . ? C21 S2 Cu9 117.1(11) . . ? Cu1 S2 Cu9 93.0(5) . . ? C21 S2 Cu12 102.0(10) . . ? Cu1 S2 Cu12 77.1(5) . . ? Cu9 S2 Cu12 140.6(6) . . ? C21 S2 Cu2 106.5(12) . . ? Cu1 S2 Cu2 138.9(6) . . ? Cu9 S2 Cu2 85.2(5) . . ? Cu12 S2 Cu2 78.8(5) . . ? C31 S3 Cu3 118.0(11) . . ? C31 S3 Cu6 110.8(12) . . ? Cu3 S3 Cu6 91.7(6) . . ? C31 S3 Cu7 109.9(11) . . ? Cu3 S3 Cu7 80.2(5) . . ? Cu6 S3 Cu7 137.4(6) . . ? C31 S3 Cu2 101.6(10) . . ? Cu3 S3 Cu2 140.1(7) . . ? Cu6 S3 Cu2 78.1(5) . . ? Cu7 S3 Cu2 81.9(5) . . ? C41 S4 Cu4 112.1(17) . . ? C41 S4 Cu11 110.5(15) . . ? Cu4 S4 Cu11 86.9(5) . . ? C41 S4 Cu10 108.8(15) . . ? Cu4 S4 Cu10 79.6(5) . . ? Cu11 S4 Cu10 140.6(6) . . ? C41 S4 Cu3 106.9(16) . . ? Cu4 S4 Cu3 139.1(6) . . ? Cu11 S4 Cu3 91.0(6) . . ? Cu10 S4 Cu3 76.5(5) . . ? C51 S5 Cu5 122.8(10) . . ? C51 S5 Cu6 101.7(10) . . ? Cu5 S5 Cu6 135.5(6) . . ? C51 S5 Cu12 108.8(10) . . ? Cu5 S5 Cu12 82.9(5) . . ? Cu6 S5 Cu12 82.7(5) . . ? C51 S5 Cu11 112.5(10) . . ? Cu5 S5 Cu11 81.5(5) . . ? Cu6 S5 Cu11 81.7(5) . . ? Cu12 S5 Cu11 138.0(6) . . ? C61 S6 Cu10 112.4(16) . . ? C61 S6 Cu8 107.0(13) . . ? Cu10 S6 Cu8 90.1(5) . . ? C61 S6 Cu7 113.1(14) . . ? Cu10 S6 Cu7 83.2(5) . . ? Cu8 S6 Cu7 138.9(6) . . ? C61 S6 Cu9 108.6(16) . . ? Cu10 S6 Cu9 139.0(6) . . ? Cu8 S6 Cu9 78.9(5) . . ? Cu7 S6 Cu9 80.0(5) . . ? C12 C11 S1 117(2) . . ? C11 C12 N13 104(3) . . ? C22 C21 S2 113(2) . . ? C21 C22 N23 114(3) . . ? C32 C31 S3 107.0(18) . . ? C31 C32 N33 115(2) . . ? C42 C41 S4 124(3) . . ? C41 C42 N43 107(4) . . ? C52 C51 S5 111(2) . . ? N53 C52 C51 108(4) . . ? C62 C61 S6 127(3) . . ? N63 C62 C61 103(3) . . ? _diffrn_measured_fraction_theta_max 0.481 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.481 _refine_diff_density_max 1.911 _refine_diff_density_min -2.040 _refine_diff_density_rms 0.424