# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Kenneth Karlin' _publ_contact_author_address ; John Hopkins University 3400 N. Charles Street Baltimore MO 21218 USA ; _publ_contact_author_email KARLIN@JHU.EDU _publ_section_title ; A molecular pinwheel multicopper(I) cluster, [(LS-)6CuI13(S2-)2]3+ with u4-sulfido, u3-thiolato and (terminal) nitrogen ligands ; loop_ _publ_author_name 'Kenneth Karlin' 'Yunho Lee' 'Amy A. Narducci Sarjeant' # Attachment 'B513768C_final.cif' data_x0098 _database_code_depnum_ccdc_archive 'CCDC 285664' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H102 Cu13 N12 S8, 3(Cl O4)' _chemical_formula_sum 'C66 H102 Cl3 Cu13 N12 O12 S8' _chemical_formula_weight 2444.45 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 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.4548(6) _cell_length_b 15.4470(9) _cell_length_c 23.9059(8) _cell_angle_alpha 90.538(5) _cell_angle_beta 104.774(3) _cell_angle_gamma 117.284(4) _cell_volume 4537.3(4) _cell_formula_units_Z 2 _exptl_crystal_description prism _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.789 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2468 _exptl_special_details ; one reference frame collected every 50 frames ; _diffrn_radiation_wavelength 0.71073 _diffrn_standards_number ? _diffrn_standards_interval_count 1 _diffrn_standards_interval_time 50 _diffrn_standards_decay_% ? _diffrn_reflns_number 64153 _diffrn_reflns_av_R_equivalents 0.0339 _diffrn_reflns_av_sigmaI/netI 0.0361 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 3.96 _diffrn_reflns_theta_max 27.56 _diffrn_reflns_resolution_max 0.77 _reflns_number_total 20897 _reflns_number_gt 16578 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Oxford Diffraction CrysAlis CCD' _computing_cell_refinement 'Oxford Diffraction CrysAlis RED' _computing_data_reduction 'Oxford Diffraction CrysAlis RED' _computing_structure_solution 'Sheldrick, G.M. (2000). SHELXTL v6.10.' _computing_structure_refinement 'Sheldrick, G.M. (2000). SHELXTL v6.10.' _computing_molecular_graphics 'Sheldrick, G.M. (2000). SHELXTL v6.10.' _computing_publication_material 'Sheldrick, G.M. (2000). SHELXTL v6.10.' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. The program SQUEEZE was used to remove contributions from disordered solvent molecules. Bond lengths/angles/contacts to disordered oxygen atoms in the perchlorates should be considered with caution. ; _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^)+(0.0666P)^2^+2.8904P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 20897 _refine_ls_number_parameters 1105 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0602 _refine_ls_R_factor_gt 0.0454 _refine_ls_wR_factor_ref 0.1250 _refine_ls_wR_factor_gt 0.1141 _refine_ls_goodness_of_fit_ref 1.107 _refine_ls_restrained_S_all 1.107 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 1.5000 0.5000 0.0000 0.01868(13) Uani 1 2 d S . . Cu2 Cu 1.31446(4) 0.49932(4) -0.015256(19) 0.02513(11) Uani 1 1 d . . . Cu3 Cu 1.53661(4) 0.60315(3) -0.086841(18) 0.02147(10) Uani 1 1 d . . . Cu4 Cu 1.59644(4) 0.66145(4) 0.073742(19) 0.02633(11) Uani 1 1 d . . . Cu5 Cu 1.77768(4) 0.71320(4) 0.04369(2) 0.03210(13) Uani 1 1 d . . . Cu6 Cu 1.35032(4) 0.46872(4) -0.16418(2) 0.02637(11) Uani 1 1 d . . . Cu7 Cu 1.33771(4) 0.49372(4) 0.09863(2) 0.03369(13) Uani 1 1 d . . . S1 S 1.47475(8) 0.62784(7) -0.01402(4) 0.02283(19) Uani 1 1 d . . . S2 S 1.20916(8) 0.37498(9) 0.02642(4) 0.0310(2) Uani 1 1 d . . . S3 S 1.51834(8) 0.50500(7) -0.16470(4) 0.02355(19) Uani 1 1 d . . . S4 S 1.75215(8) 0.66872(8) 0.12980(4) 0.0310(2) Uani 1 1 d . . . N1 N 1.1701(3) 0.5083(3) -0.06413(15) 0.0355(9) Uani 1 1 d . . . N2 N 1.6244(3) 0.7313(2) -0.12600(14) 0.0272(7) Uani 1 1 d . . . N3 N 1.6121(4) 0.7698(3) 0.14084(16) 0.0393(9) Uani 1 1 d . . . N4 N 1.8508(3) 0.8622(3) 0.04647(16) 0.0416(10) Uani 1 1 d . . . N5 N 1.2776(3) 0.5311(3) -0.22107(14) 0.0291(8) Uani 1 1 d . . . N6 N 1.2775(4) 0.5756(4) 0.12881(16) 0.0460(11) Uani 1 1 d . . . Cu8 Cu 0.5000 0.0000 0.5000 0.01952(13) Uani 1 2 d S . . Cu9 Cu 0.30517(3) -0.14722(3) 0.45447(2) 0.02211(10) Uani 1 1 d . . . Cu10 Cu 0.42782(4) 0.06188(3) 0.574197(19) 0.02163(10) Uani 1 1 d . . . Cu11 Cu 0.55160(3) -0.10625(3) 0.572674(19) 0.01967(10) Uani 1 1 d . . . Cu12 Cu 0.29048(4) -0.12228(4) 0.58115(2) 0.02660(11) Uani 1 1 d . . . Cu13 Cu 0.28005(4) 0.07720(4) 0.47096(2) 0.02627(11) Uani 1 1 d . . . Cu14 Cu 0.61207(4) 0.26740(4) 0.51609(2) 0.02546(11) Uani 1 1 d . . . S8 S 0.41934(7) -0.04845(7) 0.40680(4) 0.01950(18) Uani 1 1 d . . . S9 S 0.27313(7) -0.24754(7) 0.52349(4) 0.02379(19) Uani 1 1 d . . . S10 S 0.24314(8) -0.00950(8) 0.54496(4) 0.0248(2) Uani 1 1 d . . . S11 S 0.56705(7) -0.21893(7) 0.52120(4) 0.02178(19) Uani 1 1 d . . . N7 N 0.1313(2) -0.2179(2) 0.41004(14) 0.0257(7) Uani 1 1 d . . . N8 N 0.4330(3) 0.1754(3) 0.63332(14) 0.0272(7) Uani 1 1 d . . . N9 N 0.5351(2) -0.1979(2) 0.64347(13) 0.0207(6) Uani 1 1 d . . . N10 N 0.2884(3) -0.1322(3) 0.66610(15) 0.0306(8) Uani 1 1 d . . . N11 N 0.1600(3) 0.0668(3) 0.39920(15) 0.0278(7) Uani 1 1 d . . . N12 N 0.6957(3) 0.3915(3) 0.57646(14) 0.0289(7) Uani 1 1 d . . . C1 C 1.2642(4) 0.5117(3) -0.27875(18) 0.0344(10) Uani 1 1 d . . . H1A H 1.2930 0.4728 -0.2906 0.041 Uiso 1 1 calc R . . C2 C 1.2101(4) 0.5464(4) -0.3210(2) 0.0429(12) Uani 1 1 d . . . H2A H 1.2031 0.5325 -0.3611 0.051 Uiso 1 1 calc R . . C3 C 1.1669(5) 0.6011(4) -0.3042(2) 0.0494(13) Uani 1 1 d . . . H3A H 1.1286 0.6248 -0.3326 0.059 Uiso 1 1 calc R . . C4 C 1.1795(4) 0.6216(4) -0.2452(2) 0.0427(12) Uani 1 1 d . . . H4A H 1.1497 0.6591 -0.2328 0.051 Uiso 1 1 calc R . . C5 C 1.2366(3) 0.5863(3) -0.20473(17) 0.0311(9) Uani 1 1 d . . . C6 C 1.2480(4) 0.6031(4) -0.14115(18) 0.0348(10) Uani 1 1 d . . . H6A H 1.2459 0.6646 -0.1316 0.042 Uiso 1 1 calc R . . H6B H 1.3185 0.6096 -0.1174 0.042 Uiso 1 1 calc R . . C7 C 1.1545(3) 0.5157(4) -0.12755(18) 0.0372(11) Uani 1 1 d . . . H7A H 1.0870 0.5203 -0.1437 0.045 Uiso 1 1 calc R . . H7B H 1.1446 0.4545 -0.1478 0.045 Uiso 1 1 calc R . . C8 C 1.1766(5) 0.5943(4) -0.0337(2) 0.0474(13) Uani 1 1 d . . . H8A H 1.1105 0.5993 -0.0513 0.071 Uiso 1 1 calc R . . H8B H 1.2402 0.6538 -0.0370 0.071 Uiso 1 1 calc R . . H8C H 1.1836 0.5873 0.0077 0.071 Uiso 1 1 calc R . . C9 C 1.0741(3) 0.4175(4) -0.06018(19) 0.0400(12) Uani 1 1 d . . . H9A H 1.0614 0.3636 -0.0889 0.048 Uiso 1 1 calc R . . H9B H 1.0096 0.4280 -0.0717 0.048 Uiso 1 1 calc R . . C10 C 1.0827(3) 0.3842(4) -0.00035(19) 0.0378(11) Uani 1 1 d . . . H10A H 1.0841 0.4337 0.0276 0.045 Uiso 1 1 calc R . . C11 C 0.9831(3) 0.2855(4) -0.0049(2) 0.0479(13) Uani 1 1 d . . . H11A H 0.9171 0.2903 -0.0231 0.072 Uiso 1 1 calc R . . H11B H 0.9829 0.2676 0.0343 0.072 Uiso 1 1 calc R . . H11C H 0.9853 0.2350 -0.0288 0.072 Uiso 1 1 calc R . . C12 C 1.9455(4) 0.9120(4) 0.0891(2) 0.0474(13) Uani 1 1 d . . . H12A H 1.9722 0.8761 0.1142 0.057 Uiso 1 1 calc R . . C13 C 2.0049(4) 1.0133(4) 0.0974(2) 0.0596(17) Uani 1 1 d . . . H13A H 2.0702 1.0464 0.1287 0.071 Uiso 1 1 calc R . . C14 C 1.9698(5) 1.0647(4) 0.0611(3) 0.0649(18) Uani 1 1 d . . . H14A H 2.0110 1.1344 0.0659 0.078 Uiso 1 1 calc R . . C15 C 1.8727(5) 1.0153(4) 0.0163(3) 0.0583(16) Uani 1 1 d . . . H15A H 1.8476 1.0505 -0.0104 0.070 Uiso 1 1 calc R . . C16 C 1.8130(4) 0.9134(4) 0.0113(2) 0.0428(12) Uani 1 1 d . . . C17 C 1.7070(4) 0.8551(3) -0.03531(19) 0.0369(10) Uani 1 1 d . . . H17A H 1.6737 0.8977 -0.0481 0.044 Uiso 1 1 calc R . . H17B H 1.6564 0.8002 -0.0193 0.044 Uiso 1 1 calc R . . C18 C 1.7247(3) 0.8146(3) -0.08676(18) 0.0345(10) Uani 1 1 d . . . H18A H 1.7550 0.8682 -0.1098 0.041 Uiso 1 1 calc R . . H18B H 1.7794 0.7921 -0.0721 0.041 Uiso 1 1 calc R . . C19 C 1.5466(4) 0.7662(3) -0.15258(19) 0.0349(10) Uani 1 1 d . . . H19A H 1.5805 0.8209 -0.1736 0.052 Uiso 1 1 calc R . . H19B H 1.5255 0.7888 -0.1219 0.052 Uiso 1 1 calc R . . H19C H 1.4818 0.7123 -0.1800 0.052 Uiso 1 1 calc R . . C20 C 1.6592(3) 0.6975(3) -0.17111(17) 0.0312(9) Uani 1 1 d . . . H20A H 1.7230 0.6891 -0.1514 0.037 Uiso 1 1 calc R . . H20B H 1.6828 0.7496 -0.1960 0.037 Uiso 1 1 calc R . . C21 C 1.5726(3) 0.6021(3) -0.20998(17) 0.0292(9) Uani 1 1 d . . . H21A H 1.5118 0.6129 -0.2333 0.035 Uiso 1 1 calc R . . C22 C 1.6181(4) 0.5702(4) -0.25189(19) 0.0400(11) Uani 1 1 d . . . H22A H 1.6502 0.6237 -0.2740 0.060 Uiso 1 1 calc R . . H22B H 1.5593 0.5119 -0.2790 0.060 Uiso 1 1 calc R . . H22C H 1.6740 0.5544 -0.2297 0.060 Uiso 1 1 calc R . . C23 C 1.1963(4) 0.5259(5) 0.1522(2) 0.0551(15) Uani 1 1 d . . . H23A H 1.1686 0.4567 0.1508 0.066 Uiso 1 1 calc R . . C24 C 1.1506(5) 0.5712(6) 0.1786(2) 0.0646(19) Uani 1 1 d . . . H24A H 1.0942 0.5346 0.1957 0.078 Uiso 1 1 calc R . . C25 C 1.1905(5) 0.6707(7) 0.1789(3) 0.070(2) Uani 1 1 d . . . H25A H 1.1619 0.7041 0.1967 0.084 Uiso 1 1 calc R . . C26 C 1.2714(6) 0.7222(6) 0.1537(2) 0.0633(17) Uani 1 1 d . . . H26A H 1.2979 0.7909 0.1531 0.076 Uiso 1 1 calc R . . C27 C 1.3143(5) 0.6717(5) 0.1290(2) 0.0509(15) Uani 1 1 d . . . C28 C 1.4131(5) 0.7264(4) 0.1073(2) 0.0479(13) Uani 1 1 d . . . H28A H 1.4087 0.6851 0.0737 0.058 Uiso 1 1 calc R . . H28B H 1.4162 0.7881 0.0942 0.058 Uiso 1 1 calc R . . C29 C 1.5135(4) 0.7495(4) 0.1570(2) 0.0442(12) Uani 1 1 d . . . H29A H 1.5299 0.8075 0.1836 0.053 Uiso 1 1 calc R . . H29B H 1.4962 0.6933 0.1794 0.053 Uiso 1 1 calc R . . C30 C 1.6507(6) 0.8632(4) 0.1164(2) 0.0602(17) Uani 1 1 d . . . H30A H 1.6589 0.9155 0.1439 0.090 Uiso 1 1 calc R . . H30B H 1.5978 0.8555 0.0791 0.090 Uiso 1 1 calc R . . H30C H 1.7212 0.8808 0.1100 0.090 Uiso 1 1 calc R . . C31 C 1.6950(4) 0.7766(4) 0.19401(19) 0.0454(12) Uani 1 1 d . . . H31A H 1.6603 0.7209 0.2149 0.054 Uiso 1 1 calc R . . H31B H 1.7198 0.8381 0.2199 0.054 Uiso 1 1 calc R . . C33 C 1.7938(4) 0.7754(4) 0.18438(19) 0.0452(13) Uani 1 1 d . . . H33A H 1.8368 0.8376 0.1698 0.054 Uiso 1 1 calc R . . C34 C 1.8646(4) 0.7692(4) 0.2419(2) 0.0536(15) Uani 1 1 d . . . H34A H 1.8884 0.8265 0.2705 0.080 Uiso 1 1 calc R . . H34B H 1.9284 0.7682 0.2354 0.080 Uiso 1 1 calc R . . H34C H 1.8225 0.7088 0.2567 0.080 Uiso 1 1 calc R . . C35 C 0.1374(3) 0.1428(3) 0.3978(2) 0.0341(10) Uani 1 1 d . . . H35A H 0.1605 0.1852 0.4332 0.041 Uiso 1 1 calc R . . C36 C 0.0821(4) 0.1611(4) 0.3472(2) 0.0443(12) Uani 1 1 d . . . H36A H 0.0659 0.2141 0.3480 0.053 Uiso 1 1 calc R . . C37 C 0.0509(4) 0.1013(4) 0.2957(2) 0.0408(11) Uani 1 1 d . . . H37A H 0.0170 0.1153 0.2599 0.049 Uiso 1 1 calc R . . C38 C 0.0689(3) 0.0212(3) 0.29598(19) 0.0338(10) Uani 1 1 d . . . H38A H 0.0453 -0.0222 0.2609 0.041 Uiso 1 1 calc R . . C39 C 0.1226(3) 0.0048(3) 0.34906(18) 0.0267(8) Uani 1 1 d . . . C40 C 0.1459(3) -0.0803(3) 0.35185(18) 0.0294(9) Uani 1 1 d . . . H40A H 0.2252 -0.0557 0.3679 0.035 Uiso 1 1 calc R . . H40B H 0.1220 -0.1159 0.3119 0.035 Uiso 1 1 calc R . . C41 C 0.0864(3) -0.1508(3) 0.39047(18) 0.0264(8) Uani 1 1 d . . . H41A H 0.0912 -0.1119 0.4252 0.032 Uiso 1 1 calc R . . H41B H 0.0085 -0.1905 0.3684 0.032 Uiso 1 1 calc R . . C42 C 0.1125(3) -0.2853(3) 0.35997(18) 0.0327(9) Uani 1 1 d . . . H42A H 0.0346 -0.3208 0.3391 0.049 Uiso 1 1 calc R . . H42B H 0.1377 -0.3325 0.3738 0.049 Uiso 1 1 calc R . . H42C H 0.1527 -0.2476 0.3335 0.049 Uiso 1 1 calc R . . C43 C 0.0745(3) -0.2736(3) 0.45266(18) 0.0293(9) Uani 1 1 d . . . H43A H -0.0017 -0.3209 0.4309 0.035 Uiso 1 1 calc R . . H43B H 0.0726 -0.2266 0.4802 0.035 Uiso 1 1 calc R . . C44 C 0.1267(3) -0.3294(3) 0.48748(18) 0.0307(9) Uani 1 1 d . . . H44A H 0.1188 -0.3834 0.4602 0.037 Uiso 1 1 calc R . . C45 C 0.0694(3) -0.3747(4) 0.5330(2) 0.0392(11) Uani 1 1 d . . . H45A H -0.0089 -0.4147 0.5139 0.059 Uiso 1 1 calc R . . H45B H 0.0818 -0.3223 0.5619 0.059 Uiso 1 1 calc R . . H45C H 0.0982 -0.4164 0.5525 0.059 Uiso 1 1 calc R . . C46 C 0.7512(4) 0.4759(3) 0.55738(19) 0.0352(10) Uani 1 1 d . . . H46A H 0.7475 0.4743 0.5171 0.042 Uiso 1 1 calc R . . C47 C 0.8136(5) 0.5652(4) 0.5937(2) 0.0551(15) Uani 1 1 d . . . H47A H 0.8520 0.6239 0.5788 0.066 Uiso 1 1 calc R . . C48 C 0.8187(6) 0.5669(4) 0.6520(2) 0.0676(19) Uani 1 1 d . . . H48A H 0.8617 0.6270 0.6782 0.081 Uiso 1 1 calc R . . C49 C 0.7613(5) 0.4809(4) 0.6722(2) 0.0477(13) Uani 1 1 d . . . H49A H 0.7637 0.4815 0.7123 0.057 Uiso 1 1 calc R . . C50 C 0.6998(4) 0.3935(3) 0.63369(18) 0.0326(9) Uani 1 1 d . . . C51 C 0.6306(4) 0.2979(3) 0.65194(18) 0.0318(9) Uani 1 1 d . . . H51A H 0.6584 0.3007 0.6947 0.038 Uiso 1 1 calc R . . H51B H 0.6341 0.2435 0.6320 0.038 Uiso 1 1 calc R . . C52 C 0.5123(4) 0.2787(3) 0.63597(17) 0.0301(9) Uani 1 1 d . . . H52A H 0.5057 0.3197 0.6653 0.036 Uiso 1 1 calc R . . H52B H 0.4943 0.2998 0.5975 0.036 Uiso 1 1 calc R . . C53 C 0.4538(5) 0.1440(4) 0.69127(18) 0.0423(11) Uani 1 1 d . . . H53A H 0.4609 0.1923 0.7212 0.063 Uiso 1 1 calc R . . H53B H 0.5213 0.1394 0.6999 0.063 Uiso 1 1 calc R . . H53C H 0.3931 0.0796 0.6912 0.063 Uiso 1 1 calc R . . C54 C 0.3245(4) 0.1690(3) 0.61458(19) 0.0341(10) Uani 1 1 d . . . H54A H 0.3197 0.2026 0.5797 0.041 Uiso 1 1 calc R . . H54B H 0.3173 0.2054 0.6461 0.041 Uiso 1 1 calc R . . C55 C 0.2297(4) 0.0660(4) 0.59992(19) 0.0344(10) Uani 1 1 d . . . H55A H 0.2304 0.0349 0.6364 0.041 Uiso 1 1 calc R . . C56 C 0.1214(4) 0.0661(4) 0.5781(3) 0.0480(13) Uani 1 1 d . . . H56A H 0.1122 0.1015 0.6087 0.072 Uiso 1 1 calc R . . H56B H 0.0621 -0.0018 0.5683 0.072 Uiso 1 1 calc R . . H56C H 0.1201 0.0988 0.5432 0.072 Uiso 1 1 calc R . . C57 C 0.1965(4) -0.1434(4) 0.6770(2) 0.0434(12) Uani 1 1 d . . . H57A H 0.1359 -0.1547 0.6449 0.052 Uiso 1 1 calc R . . C58 C 0.1872(5) -0.1393(5) 0.7325(3) 0.0586(16) Uani 1 1 d . . . H58A H 0.1209 -0.1487 0.7384 0.070 Uiso 1 1 calc R . . C59 C 0.2740(5) -0.1215(5) 0.7791(2) 0.0567(15) Uani 1 1 d . . . H59A H 0.2693 -0.1173 0.8178 0.068 Uiso 1 1 calc R . . C60 C 0.3691(4) -0.1096(4) 0.7693(2) 0.0393(11) Uani 1 1 d . . . H60A H 0.4308 -0.0964 0.8012 0.047 Uiso 1 1 calc R . . C61 C 0.3732(4) -0.1172(3) 0.71185(18) 0.0299(9) Uani 1 1 d . . . C62 C 0.4725(3) -0.1082(3) 0.69803(17) 0.0270(8) Uani 1 1 d . . . H62A H 0.5345 -0.0823 0.7342 0.032 Uiso 1 1 calc R . . H62B H 0.4916 -0.0610 0.6699 0.032 Uiso 1 1 calc R . . C63 C 0.4529(3) -0.2075(3) 0.67209(16) 0.0243(8) Uani 1 1 d . . . H63A H 0.4539 -0.2486 0.7036 0.029 Uiso 1 1 calc R . . H63B H 0.3799 -0.2416 0.6432 0.029 Uiso 1 1 calc R . . C64 C 0.6444(3) -0.1508(3) 0.68621(17) 0.0277(9) Uani 1 1 d . . . H64A H 0.6442 -0.1883 0.7191 0.042 Uiso 1 1 calc R . . H64B H 0.6638 -0.0833 0.7006 0.042 Uiso 1 1 calc R . . H64C H 0.6976 -0.1495 0.6673 0.042 Uiso 1 1 calc R . . C65 C 0.5085(3) -0.2973(3) 0.61809(17) 0.0258(8) Uani 1 1 d . . . H65A H 0.4307 -0.3326 0.5952 0.031 Uiso 1 1 calc R . . H65B H 0.5193 -0.3347 0.6503 0.031 Uiso 1 1 calc R . . C67 C 0.5772(3) -0.2957(3) 0.57848(17) 0.0250(8) Uani 1 1 d . . . H67A H 0.6549 -0.2659 0.6028 0.030 Uiso 1 1 calc R . . C68 C 0.5426(4) -0.3988(3) 0.5513(2) 0.0377(10) Uani 1 1 d . . . H68A H 0.5516 -0.4379 0.5822 0.057 Uiso 1 1 calc R . . H68B H 0.5878 -0.3955 0.5261 0.057 Uiso 1 1 calc R . . H68C H 0.4661 -0.4297 0.5278 0.057 Uiso 1 1 calc R . . Cl1 Cl 0.75515(10) 0.63099(10) 0.42365(6) 0.0463(3) Uani 1 1 d . . . O1 O 0.8044(3) 0.6826(3) 0.38211(16) 0.0473(8) Uani 1 1 d . A . O2 O 0.822(2) 0.705(2) 0.4791(10) 0.093(7) Uani 0.45 1 d P A 1 O3 O 0.6493(18) 0.6059(16) 0.4181(12) 0.105(10) Uani 0.41 1 d P A 1 O2' O 0.7606(16) 0.6871(17) 0.4710(9) 0.087(7) Uani 0.55 1 d P A 2 O3' O 0.6417(9) 0.5740(11) 0.3875(7) 0.094(4) Uani 0.59 1 d P A 2 O4 O 0.7871(4) 0.5574(3) 0.43892(18) 0.0628(11) Uani 1 1 d . A . Cl2 Cl 0.99119(15) 0.25953(17) 0.17066(7) 0.0392(4) Uani 0.86 1 d P B 1 Cl2' Cl 1.0101(9) 0.3083(7) 0.1755(5) 0.030(2) Uani 0.14 1 d P B 2 O5 O 0.9194(4) 0.1539(4) 0.1629(2) 0.0517(11) Uani 0.81 1 d P B 1 O5' O 1.0232(17) 0.3918(16) 0.1982(10) 0.057(5) Uani 0.19 1 d P B 2 O6 O 1.0816(3) 0.2814(4) 0.1483(2) 0.0804(15) Uani 1 1 d . . . O7 O 0.9420(10) 0.3117(10) 0.1393(7) 0.065(4) Uani 0.56 1 d P B 1 O7' O 0.9052(14) 0.2676(17) 0.1355(10) 0.096(7) Uani 0.44 1 d P B 2 O8 O 1.0258(5) 0.2910(4) 0.2298(2) 0.0966(18) Uani 1 1 d . . . Cl3 Cl 0.79477(13) 0.07474(11) 0.81735(6) 0.0593(4) Uani 1 1 d . . . O9 O 0.7099(4) 0.0828(4) 0.7760(3) 0.0988(19) Uani 1 1 d . C . O10 O 0.8944(7) 0.1496(7) 0.8123(4) 0.083(3) Uani 0.72 1 d P C 1 O10' O 0.7140(18) 0.036(2) 0.8326(17) 0.177(15) Uani 0.28 1 d P C 2 O11 O 0.7941(6) -0.0172(4) 0.8050(2) 0.106(2) Uani 1 1 d . C . O12 O 0.7921(6) 0.0823(6) 0.8766(2) 0.0753(19) Uani 0.73 1 d P C 1 O12' O 0.875(3) 0.1617(18) 0.8505(15) 0.151(16) Uani 0.27 1 d P C 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 Cu1 0.0195(3) 0.0213(3) 0.0154(3) 0.0045(2) 0.0044(2) 0.0101(3) Cu2 0.0212(2) 0.0389(3) 0.0194(2) 0.00988(19) 0.00737(18) 0.0169(2) Cu3 0.0217(2) 0.0249(3) 0.0158(2) 0.00622(17) 0.00608(17) 0.00913(19) Cu4 0.0285(2) 0.0256(3) 0.0171(2) -0.00025(18) 0.00508(18) 0.0073(2) Cu5 0.0250(2) 0.0357(3) 0.0258(2) 0.0097(2) 0.0070(2) 0.0066(2) Cu6 0.0226(2) 0.0291(3) 0.0244(2) 0.00709(19) 0.00499(19) 0.0108(2) Cu7 0.0359(3) 0.0524(4) 0.0216(2) 0.0104(2) 0.0064(2) 0.0293(3) S1 0.0281(5) 0.0252(5) 0.0183(4) 0.0057(3) 0.0089(4) 0.0140(4) S2 0.0226(4) 0.0479(7) 0.0233(5) 0.0146(4) 0.0066(4) 0.0173(5) S3 0.0265(4) 0.0303(5) 0.0182(4) 0.0073(4) 0.0076(4) 0.0165(4) S4 0.0293(5) 0.0293(6) 0.0177(4) 0.0045(4) 0.0013(4) 0.0031(4) N1 0.0334(18) 0.065(3) 0.0238(17) 0.0201(17) 0.0132(15) 0.0340(19) N2 0.0291(17) 0.0260(18) 0.0209(15) 0.0111(13) 0.0056(13) 0.0092(14) N3 0.062(3) 0.028(2) 0.0253(18) 0.0002(15) 0.0138(18) 0.0190(19) N4 0.0315(19) 0.036(2) 0.0303(19) 0.0069(16) 0.0035(16) -0.0027(16) N5 0.0257(16) 0.040(2) 0.0228(16) 0.0126(14) 0.0075(13) 0.0163(15) N6 0.058(3) 0.084(4) 0.0244(18) 0.014(2) 0.0120(18) 0.057(3) Cu8 0.0205(3) 0.0218(3) 0.0150(3) 0.0035(2) 0.0040(2) 0.0097(3) Cu9 0.0197(2) 0.0195(2) 0.0241(2) 0.00563(18) 0.00433(18) 0.00781(18) Cu10 0.0242(2) 0.0246(3) 0.0201(2) 0.00530(18) 0.00922(18) 0.01349(19) Cu11 0.0221(2) 0.0199(2) 0.0186(2) 0.00580(17) 0.00625(17) 0.01114(18) Cu12 0.0281(2) 0.0281(3) 0.0273(2) 0.0094(2) 0.0103(2) 0.0151(2) Cu13 0.0255(2) 0.0288(3) 0.0246(2) 0.00828(19) 0.00924(19) 0.0120(2) Cu14 0.0270(2) 0.0267(3) 0.0204(2) 0.00135(18) 0.00189(18) 0.0135(2) S8 0.0215(4) 0.0207(5) 0.0162(4) 0.0034(3) 0.0041(3) 0.0106(4) S9 0.0206(4) 0.0252(5) 0.0206(4) 0.0044(4) 0.0027(3) 0.0085(4) S10 0.0254(4) 0.0307(5) 0.0241(4) 0.0092(4) 0.0102(4) 0.0165(4) S11 0.0247(4) 0.0224(5) 0.0189(4) 0.0041(3) 0.0063(3) 0.0118(4) N7 0.0200(15) 0.0211(17) 0.0282(17) 0.0077(13) 0.0007(13) 0.0067(13) N8 0.0390(18) 0.0306(19) 0.0201(15) 0.0070(13) 0.0128(14) 0.0211(16) N9 0.0175(14) 0.0234(17) 0.0198(14) 0.0064(12) 0.0047(12) 0.0089(13) N10 0.0409(19) 0.035(2) 0.0342(18) 0.0200(16) 0.0241(16) 0.0262(17) N11 0.0212(15) 0.0271(19) 0.0317(18) 0.0112(14) 0.0062(14) 0.0093(14) N12 0.0338(18) 0.0254(19) 0.0243(16) 0.0019(13) 0.0042(14) 0.0138(15) C1 0.034(2) 0.041(3) 0.025(2) 0.0091(18) 0.0097(17) 0.015(2) C2 0.051(3) 0.049(3) 0.024(2) 0.014(2) 0.009(2) 0.021(2) C3 0.063(3) 0.072(4) 0.028(2) 0.023(2) 0.011(2) 0.044(3) C4 0.050(3) 0.065(3) 0.031(2) 0.022(2) 0.013(2) 0.042(3) C5 0.034(2) 0.044(3) 0.0212(19) 0.0138(17) 0.0110(16) 0.022(2) C6 0.040(2) 0.050(3) 0.028(2) 0.0184(19) 0.0147(18) 0.031(2) C7 0.032(2) 0.067(3) 0.023(2) 0.020(2) 0.0118(17) 0.030(2) C8 0.061(3) 0.078(4) 0.035(2) 0.026(3) 0.022(2) 0.055(3) C9 0.028(2) 0.073(4) 0.030(2) 0.025(2) 0.0111(18) 0.031(2) C10 0.027(2) 0.065(3) 0.029(2) 0.022(2) 0.0127(17) 0.026(2) C11 0.023(2) 0.075(4) 0.036(2) 0.018(2) 0.0094(19) 0.015(2) C12 0.033(2) 0.045(3) 0.037(2) 0.011(2) 0.010(2) -0.004(2) C13 0.044(3) 0.052(3) 0.038(3) 0.003(2) 0.009(2) -0.012(2) C14 0.059(4) 0.042(3) 0.053(3) 0.001(3) 0.017(3) -0.009(3) C15 0.065(4) 0.032(3) 0.049(3) 0.009(2) 0.016(3) 0.000(3) C16 0.045(3) 0.031(3) 0.030(2) 0.0089(19) 0.010(2) 0.000(2) C17 0.037(2) 0.024(2) 0.032(2) 0.0070(17) 0.0019(19) 0.0049(18) C18 0.031(2) 0.028(2) 0.025(2) 0.0108(17) 0.0057(17) -0.0001(18) C19 0.036(2) 0.036(3) 0.030(2) 0.0129(18) 0.0059(18) 0.017(2) C20 0.028(2) 0.044(3) 0.0226(19) 0.0173(18) 0.0105(16) 0.0157(19) C21 0.0275(19) 0.049(3) 0.0210(18) 0.0165(17) 0.0091(15) 0.0249(19) C22 0.041(2) 0.069(3) 0.023(2) 0.013(2) 0.0145(18) 0.034(2) C23 0.046(3) 0.108(5) 0.027(2) 0.014(3) 0.005(2) 0.053(3) C24 0.046(3) 0.126(6) 0.038(3) 0.012(3) 0.006(2) 0.057(4) C25 0.063(4) 0.142(7) 0.041(3) 0.007(4) 0.017(3) 0.078(5) C26 0.086(4) 0.102(5) 0.039(3) 0.009(3) 0.016(3) 0.077(4) C27 0.070(3) 0.097(5) 0.022(2) 0.012(2) 0.015(2) 0.069(4) C28 0.082(4) 0.064(4) 0.027(2) 0.008(2) 0.020(2) 0.056(3) C29 0.069(3) 0.048(3) 0.027(2) 0.003(2) 0.017(2) 0.035(3) C30 0.101(5) 0.031(3) 0.038(3) 0.002(2) 0.021(3) 0.022(3) C31 0.060(3) 0.034(3) 0.020(2) -0.0067(18) 0.007(2) 0.008(2) C33 0.045(3) 0.036(3) 0.023(2) -0.0017(18) 0.0007(19) -0.001(2) C34 0.044(3) 0.053(3) 0.025(2) 0.000(2) 0.001(2) -0.004(2) C35 0.030(2) 0.032(2) 0.042(2) 0.0101(19) 0.0145(19) 0.0132(18) C36 0.038(2) 0.036(3) 0.063(3) 0.016(2) 0.008(2) 0.023(2) C37 0.035(2) 0.040(3) 0.044(3) 0.017(2) 0.000(2) 0.020(2) C38 0.029(2) 0.036(3) 0.034(2) 0.0119(18) 0.0017(17) 0.0168(19) C39 0.0164(17) 0.024(2) 0.035(2) 0.0112(17) 0.0060(15) 0.0068(15) C40 0.0248(19) 0.031(2) 0.031(2) 0.0094(17) 0.0061(16) 0.0133(17) C41 0.0200(17) 0.028(2) 0.030(2) 0.0105(16) 0.0021(15) 0.0127(16) C42 0.032(2) 0.027(2) 0.028(2) 0.0017(17) 0.0001(17) 0.0100(18) C43 0.0190(17) 0.030(2) 0.029(2) 0.0105(17) 0.0013(15) 0.0063(16) C44 0.0214(18) 0.031(2) 0.031(2) 0.0092(17) 0.0035(16) 0.0071(17) C45 0.028(2) 0.036(3) 0.042(2) 0.020(2) 0.0064(19) 0.0078(19) C46 0.040(2) 0.026(2) 0.031(2) 0.0050(17) 0.0009(18) 0.0130(19) C47 0.071(4) 0.028(3) 0.047(3) 0.006(2) 0.003(3) 0.015(3) C48 0.093(5) 0.026(3) 0.040(3) -0.008(2) -0.001(3) 0.004(3) C49 0.073(4) 0.030(3) 0.027(2) -0.0025(18) 0.005(2) 0.019(2) C50 0.040(2) 0.029(2) 0.028(2) 0.0027(17) 0.0034(18) 0.0196(19) C51 0.042(2) 0.026(2) 0.0239(19) 0.0020(16) 0.0043(17) 0.0164(19) C52 0.047(2) 0.029(2) 0.0200(18) -0.0001(15) 0.0104(17) 0.022(2) C53 0.068(3) 0.046(3) 0.022(2) 0.0091(19) 0.018(2) 0.032(3) C54 0.046(2) 0.040(3) 0.031(2) 0.0107(19) 0.022(2) 0.026(2) C55 0.045(2) 0.046(3) 0.033(2) 0.0134(19) 0.023(2) 0.032(2) C56 0.039(3) 0.046(3) 0.078(4) 0.018(3) 0.033(3) 0.028(2) C57 0.043(3) 0.054(3) 0.054(3) 0.029(3) 0.027(2) 0.033(2) C58 0.071(4) 0.093(5) 0.055(3) 0.043(3) 0.045(3) 0.059(4) C59 0.083(4) 0.083(4) 0.039(3) 0.028(3) 0.039(3) 0.057(4) C60 0.057(3) 0.051(3) 0.030(2) 0.019(2) 0.026(2) 0.036(3) C61 0.040(2) 0.034(2) 0.029(2) 0.0164(17) 0.0201(18) 0.0221(19) C62 0.033(2) 0.032(2) 0.0221(18) 0.0092(16) 0.0154(16) 0.0158(18) C63 0.0277(19) 0.031(2) 0.0201(17) 0.0129(15) 0.0098(15) 0.0167(17) C64 0.0211(18) 0.035(2) 0.0234(18) 0.0080(16) 0.0043(15) 0.0113(17) C65 0.0283(19) 0.022(2) 0.030(2) 0.0105(16) 0.0093(16) 0.0134(16) C67 0.0294(19) 0.024(2) 0.0238(18) 0.0082(15) 0.0053(15) 0.0159(16) C68 0.047(3) 0.031(2) 0.045(3) 0.010(2) 0.020(2) 0.024(2) Cl1 0.0516(7) 0.0475(7) 0.0603(8) 0.0266(6) 0.0336(6) 0.0310(6) O1 0.051(2) 0.049(2) 0.051(2) 0.0215(17) 0.0251(17) 0.0257(17) O2 0.19(2) 0.079(10) 0.040(7) 0.017(6) 0.038(13) 0.088(17) O3 0.087(14) 0.086(14) 0.22(3) 0.091(17) 0.120(19) 0.062(13) O2' 0.18(2) 0.106(14) 0.062(9) 0.037(9) 0.060(12) 0.120(17) O3' 0.034(5) 0.096(10) 0.131(12) 0.035(8) 0.027(6) 0.012(5) O4 0.104(3) 0.064(3) 0.063(2) 0.033(2) 0.049(2) 0.061(3) Cl2 0.0433(9) 0.0619(12) 0.0295(7) 0.0193(9) 0.0178(7) 0.0351(11) Cl2' 0.037(5) 0.024(5) 0.035(4) 0.012(4) 0.019(4) 0.013(4) O5 0.046(2) 0.061(3) 0.050(3) 0.011(2) 0.027(2) 0.021(2) O5' 0.064(13) 0.064(14) 0.063(13) 0.010(11) 0.042(11) 0.034(11) O6 0.034(2) 0.108(4) 0.086(3) -0.021(3) 0.028(2) 0.019(2) O7 0.058(8) 0.085(9) 0.085(9) 0.062(8) 0.033(7) 0.054(7) O7' 0.057(11) 0.16(2) 0.073(9) 0.001(13) 0.016(8) 0.060(12) O8 0.107(4) 0.107(4) 0.047(3) 0.015(3) 0.021(3) 0.028(3) Cl3 0.0610(9) 0.0529(9) 0.0454(7) -0.0132(6) 0.0052(6) 0.0176(7) O9 0.089(4) 0.094(4) 0.080(4) -0.036(3) -0.036(3) 0.048(3) O10 0.054(4) 0.085(6) 0.108(7) 0.051(6) 0.035(5) 0.026(4) O10' 0.043(12) 0.16(3) 0.23(4) 0.00(3) -0.029(17) 0.006(14) O11 0.168(6) 0.086(4) 0.052(3) -0.014(3) -0.001(3) 0.068(4) O12 0.087(5) 0.101(6) 0.036(3) -0.014(3) 0.017(3) 0.045(4) O12' 0.11(2) 0.054(13) 0.16(3) -0.015(19) -0.11(2) 0.018(16) _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 S1 2.1807(10) 2_865 ? Cu1 S1 2.1808(10) . ? Cu1 Cu4 2.5976(5) 2_865 ? Cu1 Cu4 2.5976(5) . ? Cu1 Cu2 2.6079(5) 2_865 ? Cu1 Cu2 2.6079(5) . ? Cu1 Cu3 2.6415(4) 2_865 ? Cu1 Cu3 2.6416(4) . ? Cu2 N1 2.183(3) . ? Cu2 S1 2.2488(11) . ? Cu2 S2 2.2643(11) . ? Cu2 Cu7 2.6641(7) . ? Cu2 Cu5 2.9156(8) 2_865 ? Cu3 N2 2.178(3) . ? Cu3 S1 2.2516(10) . ? Cu3 S3 2.2720(11) . ? Cu3 Cu6 2.6914(7) . ? Cu3 Cu7 2.8921(7) 2_865 ? Cu4 N3 2.200(4) . ? Cu4 S1 2.2417(10) . ? Cu4 S4 2.2587(12) . ? Cu4 Cu5 2.6589(7) . ? Cu5 N4 2.038(4) . ? Cu5 S4 2.2424(11) . ? Cu5 S2 2.2489(13) 2_865 ? Cu5 Cu2 2.9156(8) 2_865 ? Cu6 N5 2.027(3) . ? Cu6 S3 2.2316(10) . ? Cu6 S4 2.2687(11) 2_865 ? Cu7 N6 2.047(4) . ? Cu7 S2 2.2310(13) . ? Cu7 S3 2.2605(10) 2_865 ? Cu7 Cu3 2.8921(7) 2_865 ? S2 C10 1.849(4) . ? S2 Cu5 2.2489(13) 2_865 ? S3 C21 1.850(4) . ? S3 Cu7 2.2605(10) 2_865 ? S4 C33 1.852(5) . ? S4 Cu6 2.2687(11) 2_865 ? N1 C8 1.460(7) . ? N1 C9 1.479(6) . ? N1 C7 1.488(5) . ? N2 C19 1.470(5) . ? N2 C20 1.481(6) . ? N2 C18 1.487(5) . ? N3 C29 1.468(7) . ? N3 C31 1.472(6) . ? N3 C30 1.476(6) . ? N4 C16 1.342(6) . ? N4 C12 1.346(6) . ? N5 C5 1.344(6) . ? N5 C1 1.353(5) . ? N6 C27 1.327(8) . ? N6 C23 1.341(7) . ? Cu8 S8 2.1743(9) 2_656 ? Cu8 S8 2.1743(8) . ? Cu8 Cu11 2.6045(4) 2_656 ? Cu8 Cu11 2.6045(4) . ? Cu8 Cu9 2.6089(5) . ? Cu8 Cu9 2.6089(5) 2_656 ? Cu8 Cu10 2.6410(5) . ? Cu8 Cu10 2.6410(5) 2_656 ? Cu9 N7 2.177(3) . ? Cu9 S8 2.2436(10) . ? Cu9 S9 2.2622(10) . ? Cu9 Cu14 2.6465(7) 2_656 ? Cu10 N8 2.205(3) . ? Cu10 S8 2.2451(10) 2_656 ? Cu10 S10 2.2729(10) . ? Cu10 Cu12 2.6572(7) . ? Cu10 Cu13 2.9147(7) . ? Cu11 N9 2.206(3) . ? Cu11 S11 2.2471(11) . ? Cu11 S8 2.2539(10) 2_656 ? Cu11 Cu13 2.7410(6) 2_656 ? Cu11 Cu14 2.8701(7) 2_656 ? Cu12 N10 2.045(3) . ? Cu12 S9 2.2441(11) . ? Cu12 S10 2.2520(11) . ? Cu13 N11 2.050(3) . ? Cu13 S11 2.2490(11) 2_656 ? Cu13 S10 2.2537(10) . ? Cu13 Cu11 2.7409(6) 2_656 ? Cu14 N12 2.037(3) . ? Cu14 S9 2.2370(11) 2_656 ? Cu14 S11 2.2565(10) 2_656 ? Cu14 Cu9 2.6464(7) 2_656 ? Cu14 Cu11 2.8700(7) 2_656 ? S8 Cu10 2.2451(10) 2_656 ? S8 Cu11 2.2540(10) 2_656 ? S9 C44 1.848(4) . ? S9 Cu14 2.2370(11) 2_656 ? S10 C55 1.852(4) . ? S11 C67 1.842(4) . ? S11 Cu13 2.2489(11) 2_656 ? S11 Cu14 2.2566(10) 2_656 ? N7 C42 1.464(5) . ? N7 C41 1.477(5) . ? N7 C43 1.499(5) . ? N8 C52 1.466(6) . ? N8 C54 1.472(6) . ? N8 C53 1.476(5) . ? N9 C63 1.469(5) . ? N9 C64 1.476(5) . ? N9 C65 1.481(5) . ? N10 C61 1.343(5) . ? N10 C57 1.353(6) . ? N11 C39 1.349(5) . ? N11 C35 1.353(6) . ? N12 C46 1.338(6) . ? N12 C50 1.354(5) . ? C1 C2 1.382(6) . ? C2 C3 1.367(7) . ? C3 C4 1.388(7) . ? C4 C5 1.389(6) . ? C5 C6 1.493(6) . ? C6 C7 1.521(6) . ? C9 C10 1.519(6) . ? C10 C11 1.521(7) . ? C12 C13 1.379(7) . ? C13 C14 1.342(9) . ? C14 C15 1.391(8) . ? C15 C16 1.392(7) . ? C16 C17 1.498(6) . ? C17 C18 1.504(7) . ? C20 C21 1.514(6) . ? C21 C22 1.517(6) . ? C23 C24 1.397(8) . ? C24 C25 1.370(10) . ? C25 C26 1.369(10) . ? C26 C27 1.401(7) . ? C27 C28 1.519(8) . ? C28 C29 1.512(7) . ? C31 C33 1.510(8) . ? C33 C34 1.524(7) . ? C35 C36 1.379(6) . ? C36 C37 1.374(7) . ? C37 C38 1.376(7) . ? C38 C39 1.400(5) . ? C39 C40 1.498(6) . ? C40 C41 1.531(5) . ? C43 C44 1.515(6) . ? C44 C45 1.517(6) . ? C46 C47 1.381(7) . ? C47 C48 1.377(8) . ? C48 C49 1.375(8) . ? C49 C50 1.386(6) . ? C50 C51 1.501(6) . ? C51 C52 1.537(6) . ? C54 C55 1.510(7) . ? C55 C56 1.520(6) . ? C57 C58 1.370(7) . ? C58 C59 1.362(8) . ? C59 C60 1.382(7) . ? C60 C61 1.395(6) . ? C61 C62 1.499(6) . ? C62 C63 1.521(6) . ? C65 C67 1.530(6) . ? C67 C68 1.515(6) . ? Cl1 O3 1.363(18) . ? Cl1 O2' 1.382(19) . ? Cl1 O1 1.408(4) . ? Cl1 O4 1.429(4) . ? Cl1 O3' 1.467(13) . ? Cl1 O2 1.52(3) . ? Cl2 O8 1.375(5) . ? Cl2 O7 1.408(11) . ? Cl2 O6 1.435(4) . ? Cl2 O5 1.455(5) . ? Cl2' O5' 1.31(2) . ? Cl2' O8 1.311(11) . ? Cl2' O7' 1.41(2) . ? Cl2' O6 1.546(12) . ? O5' O8 1.75(2) . ? Cl3 O10' 1.20(3) . ? Cl3 O12' 1.37(2) . ? Cl3 O10 1.412(8) . ? Cl3 O9 1.422(5) . ? Cl3 O12 1.433(6) . ? Cl3 O11 1.442(6) . ? O9 O10' 1.54(4) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag S1 Cu1 S1 180.0 2_865 . ? S1 Cu1 Cu4 55.12(3) 2_865 2_865 ? S1 Cu1 Cu4 124.88(3) . 2_865 ? S1 Cu1 Cu4 124.88(3) 2_865 . ? S1 Cu1 Cu4 55.13(3) . . ? Cu4 Cu1 Cu4 179.998(2) 2_865 . ? S1 Cu1 Cu2 55.15(3) 2_865 2_865 ? S1 Cu1 Cu2 124.85(3) . 2_865 ? Cu4 Cu1 Cu2 89.923(17) 2_865 2_865 ? Cu4 Cu1 Cu2 90.076(17) . 2_865 ? S1 Cu1 Cu2 124.85(3) 2_865 . ? S1 Cu1 Cu2 55.15(3) . . ? Cu4 Cu1 Cu2 90.078(17) 2_865 . ? Cu4 Cu1 Cu2 89.923(17) . . ? Cu2 Cu1 Cu2 180.0 2_865 . ? S1 Cu1 Cu3 54.66(3) 2_865 2_865 ? S1 Cu1 Cu3 125.34(3) . 2_865 ? Cu4 Cu1 Cu3 90.408(15) 2_865 2_865 ? Cu4 Cu1 Cu3 89.590(15) . 2_865 ? Cu2 Cu1 Cu3 90.688(14) 2_865 2_865 ? Cu2 Cu1 Cu3 89.311(14) . 2_865 ? S1 Cu1 Cu3 125.34(3) 2_865 . ? S1 Cu1 Cu3 54.66(3) . . ? Cu4 Cu1 Cu3 89.592(15) 2_865 . ? Cu4 Cu1 Cu3 90.410(15) . . ? Cu2 Cu1 Cu3 89.313(14) 2_865 . ? Cu2 Cu1 Cu3 90.689(14) . . ? Cu3 Cu1 Cu3 180.00(3) 2_865 . ? N1 Cu2 S1 115.51(11) . . ? N1 Cu2 S2 89.32(10) . . ? S1 Cu2 S2 151.62(4) . . ? N1 Cu2 Cu1 155.73(9) . . ? S1 Cu2 Cu1 52.73(3) . . ? S2 Cu2 Cu1 108.81(3) . . ? N1 Cu2 Cu7 114.96(9) . . ? S1 Cu2 Cu7 101.44(3) . . ? S2 Cu2 Cu7 53.08(3) . . ? Cu1 Cu2 Cu7 89.135(17) . . ? N1 Cu2 Cu5 96.61(12) . 2_865 ? S1 Cu2 Cu5 133.33(3) . 2_865 ? S2 Cu2 Cu5 49.53(3) . 2_865 ? Cu1 Cu2 Cu5 84.053(18) . 2_865 ? Cu7 Cu2 Cu5 93.65(2) . 2_865 ? N2 Cu3 S1 117.00(10) . . ? N2 Cu3 S3 88.98(10) . . ? S1 Cu3 S3 150.07(4) . . ? N2 Cu3 Cu1 154.97(9) . . ? S1 Cu3 Cu1 52.19(3) . . ? S3 Cu3 Cu1 109.25(3) . . ? N2 Cu3 Cu6 111.77(9) . . ? S1 Cu3 Cu6 101.12(3) . . ? S3 Cu3 Cu6 52.62(3) . . ? Cu1 Cu3 Cu6 93.114(18) . . ? N2 Cu3 Cu7 95.95(10) . 2_865 ? S1 Cu3 Cu7 133.25(3) . 2_865 ? S3 Cu3 Cu7 50.18(3) . 2_865 ? Cu1 Cu3 Cu7 83.788(17) . 2_865 ? Cu6 Cu3 Cu7 95.53(2) . 2_865 ? N3 Cu4 S1 118.43(11) . . ? N3 Cu4 S4 88.97(12) . . ? S1 Cu4 S4 150.08(4) . . ? N3 Cu4 Cu1 156.76(11) . . ? S1 Cu4 Cu1 52.95(3) . . ? S4 Cu4 Cu1 105.96(4) . . ? N3 Cu4 Cu5 113.62(11) . . ? S1 Cu4 Cu5 101.18(3) . . ? S4 Cu4 Cu5 53.51(3) . . ? Cu1 Cu4 Cu5 89.62(2) . . ? N4 Cu5 S4 111.91(12) . . ? N4 Cu5 S2 117.31(12) . 2_865 ? S4 Cu5 S2 126.46(5) . 2_865 ? N4 Cu5 Cu4 106.87(13) . . ? S4 Cu5 Cu4 54.08(3) . . ? S2 Cu5 Cu4 123.93(3) 2_865 . ? N4 Cu5 Cu2 167.15(12) . 2_865 ? S4 Cu5 Cu2 80.60(3) . 2_865 ? S2 Cu5 Cu2 49.99(3) 2_865 2_865 ? Cu4 Cu5 Cu2 82.57(2) . 2_865 ? N5 Cu6 S3 115.57(10) . . ? N5 Cu6 S4 120.07(10) . 2_865 ? S3 Cu6 S4 120.52(4) . 2_865 ? N5 Cu6 Cu3 112.56(10) . . ? S3 Cu6 Cu3 53.99(3) . . ? S4 Cu6 Cu3 116.16(3) 2_865 . ? N6 Cu7 S2 110.64(13) . . ? N6 Cu7 S3 114.20(11) . 2_865 ? S2 Cu7 S3 128.96(5) . 2_865 ? N6 Cu7 Cu2 109.75(11) . . ? S2 Cu7 Cu2 54.23(3) . . ? S3 Cu7 Cu2 125.51(3) 2_865 . ? N6 Cu7 Cu3 164.73(11) . 2_865 ? S2 Cu7 Cu3 83.36(3) . 2_865 ? S3 Cu7 Cu3 50.53(3) 2_865 2_865 ? Cu2 Cu7 Cu3 83.11(2) . 2_865 ? Cu1 S1 Cu4 71.92(3) . . ? Cu1 S1 Cu2 72.12(3) . . ? Cu4 S1 Cu2 110.00(4) . . ? Cu1 S1 Cu3 73.15(3) . . ? Cu4 S1 Cu3 111.68(4) . . ? Cu2 S1 Cu3 112.15(4) . . ? C10 S2 Cu7 114.46(18) . . ? C10 S2 Cu5 109.39(17) . 2_865 ? Cu7 S2 Cu5 130.78(5) . 2_865 ? C10 S2 Cu2 97.75(15) . . ? Cu7 S2 Cu2 72.69(4) . . ? Cu5 S2 Cu2 80.48(4) 2_865 . ? C21 S3 Cu6 112.31(13) . . ? C21 S3 Cu7 107.37(13) . 2_865 ? Cu6 S3 Cu7 134.07(5) . 2_865 ? C21 S3 Cu3 97.80(14) . . ? Cu6 S3 Cu3 73.39(3) . . ? Cu7 S3 Cu3 79.30(3) 2_865 . ? C33 S4 Cu5 112.41(16) . . ? C33 S4 Cu4 97.97(18) . . ? Cu5 S4 Cu4 72.42(3) . . ? C33 S4 Cu6 107.07(16) . 2_865 ? Cu5 S4 Cu6 137.87(5) . 2_865 ? Cu4 S4 Cu6 88.39(4) . 2_865 ? C8 N1 C9 110.5(4) . . ? C8 N1 C7 110.1(4) . . ? C9 N1 C7 106.2(4) . . ? C8 N1 Cu2 105.1(3) . . ? C9 N1 Cu2 107.3(2) . . ? C7 N1 Cu2 117.7(3) . . ? C19 N2 C20 111.0(3) . . ? C19 N2 C18 109.3(3) . . ? C20 N2 C18 106.0(3) . . ? C19 N2 Cu3 106.2(2) . . ? C20 N2 Cu3 107.1(2) . . ? C18 N2 Cu3 117.2(2) . . ? C29 N3 C31 107.8(4) . . ? C29 N3 C30 109.5(4) . . ? C31 N3 C30 110.5(4) . . ? C29 N3 Cu4 116.9(3) . . ? C31 N3 Cu4 107.4(3) . . ? C30 N3 Cu4 104.6(3) . . ? C16 N4 C12 118.6(4) . . ? C16 N4 Cu5 126.7(3) . . ? C12 N4 Cu5 114.7(3) . . ? C5 N5 C1 118.3(4) . . ? C5 N5 Cu6 123.2(3) . . ? C1 N5 Cu6 118.4(3) . . ? C27 N6 C23 118.9(5) . . ? C27 N6 Cu7 125.9(3) . . ? C23 N6 Cu7 115.1(4) . . ? S8 Cu8 S8 180.00(5) 2_656 . ? S8 Cu8 Cu11 124.59(3) 2_656 2_656 ? S8 Cu8 Cu11 55.41(3) . 2_656 ? S8 Cu8 Cu11 55.40(3) 2_656 . ? S8 Cu8 Cu11 124.60(3) . . ? Cu11 Cu8 Cu11 180.0 2_656 . ? S8 Cu8 Cu9 124.95(3) 2_656 . ? S8 Cu8 Cu9 55.05(3) . . ? Cu11 Cu8 Cu9 88.945(15) 2_656 . ? Cu11 Cu8 Cu9 91.056(15) . . ? S8 Cu8 Cu9 55.05(3) 2_656 2_656 ? S8 Cu8 Cu9 124.95(3) . 2_656 ? Cu11 Cu8 Cu9 91.053(15) 2_656 2_656 ? Cu11 Cu8 Cu9 88.946(15) . 2_656 ? Cu9 Cu8 Cu9 180.0 . 2_656 ? S8 Cu8 Cu10 54.54(3) 2_656 . ? S8 Cu8 Cu10 125.46(3) . . ? Cu11 Cu8 Cu10 87.994(14) 2_656 . ? Cu11 Cu8 Cu10 92.004(14) . . ? Cu9 Cu8 Cu10 89.896(15) . . ? Cu9 Cu8 Cu10 90.104(16) 2_656 . ? S8 Cu8 Cu10 125.46(3) 2_656 2_656 ? S8 Cu8 Cu10 54.54(3) . 2_656 ? Cu11 Cu8 Cu10 92.007(14) 2_656 2_656 ? Cu11 Cu8 Cu10 87.995(14) . 2_656 ? Cu9 Cu8 Cu10 90.103(16) . 2_656 ? Cu9 Cu8 Cu10 89.896(15) 2_656 2_656 ? Cu10 Cu8 Cu10 180.0 . 2_656 ? N7 Cu9 S8 118.08(9) . . ? N7 Cu9 S9 89.78(9) . . ? S8 Cu9 S9 149.69(4) . . ? N7 Cu9 Cu8 156.12(9) . . ? S8 Cu9 Cu8 52.59(2) . . ? S9 Cu9 Cu8 105.98(3) . . ? N7 Cu9 Cu14 115.78(9) . 2_656 ? S8 Cu9 Cu14 100.39(3) . 2_656 ? S9 Cu9 Cu14 53.53(3) . 2_656 ? Cu8 Cu9 Cu14 88.097(17) . 2_656 ? N8 Cu10 S8 115.58(9) . 2_656 ? N8 Cu10 S10 89.25(10) . . ? S8 Cu10 S10 149.96(4) 2_656 . ? N8 Cu10 Cu8 153.55(9) . . ? S8 Cu10 Cu8 52.08(2) 2_656 . ? S10 Cu10 Cu8 111.30(3) . . ? N8 Cu10 Cu12 114.86(9) . . ? S8 Cu10 Cu12 98.47(3) 2_656 . ? S10 Cu10 Cu12 53.67(3) . . ? Cu8 Cu10 Cu12 91.179(19) . . ? N8 Cu10 Cu13 95.97(9) . . ? S8 Cu10 Cu13 135.91(3) 2_656 . ? S10 Cu10 Cu13 49.63(3) . . ? Cu8 Cu10 Cu13 85.931(16) . . ? Cu12 Cu10 Cu13 94.73(2) . . ? N9 Cu11 S11 88.56(9) . . ? N9 Cu11 S8 117.59(9) . 2_656 ? S11 Cu11 S8 151.22(4) . 2_656 ? N9 Cu11 Cu8 155.40(8) . . ? S11 Cu11 Cu8 107.84(3) . . ? S8 Cu11 Cu8 52.57(2) 2_656 . ? N9 Cu11 Cu13 114.27(8) . 2_656 ? S11 Cu11 Cu13 52.47(3) . 2_656 ? S8 Cu11 Cu13 102.53(3) 2_656 2_656 ? Cu8 Cu11 Cu13 90.327(17) . 2_656 ? N9 Cu11 Cu14 93.68(8) . 2_656 ? S11 Cu11 Cu14 50.56(3) . 2_656 ? S8 Cu11 Cu14 132.02(3) 2_656 2_656 ? Cu8 Cu11 Cu14 83.588(16) . 2_656 ? Cu13 Cu11 Cu14 95.29(2) 2_656 2_656 ? N10 Cu12 S9 121.32(11) . . ? N10 Cu12 S10 111.86(10) . . ? S9 Cu12 S10 122.33(4) . . ? N10 Cu12 Cu10 108.66(11) . . ? S9 Cu12 Cu10 119.81(3) . . ? S10 Cu12 Cu10 54.40(3) . . ? N11 Cu13 S11 109.24(10) . 2_656 ? N11 Cu13 S10 122.29(10) . . ? S11 Cu13 S10 124.80(4) 2_656 . ? N11 Cu13 Cu11 104.04(10) . 2_656 ? S11 Cu13 Cu11 52.40(3) 2_656 2_656 ? S10 Cu13 Cu11 123.41(3) . 2_656 ? N11 Cu13 Cu10 171.41(9) . . ? S11 Cu13 Cu10 79.29(3) 2_656 . ? S10 Cu13 Cu10 50.21(3) . . ? Cu11 Cu13 Cu10 80.156(18) 2_656 . ? N12 Cu14 S9 109.64(11) . 2_656 ? N12 Cu14 S11 114.53(10) . 2_656 ? S9 Cu14 S11 130.44(4) 2_656 2_656 ? N12 Cu14 Cu9 109.07(10) . 2_656 ? S9 Cu14 Cu9 54.41(3) 2_656 2_656 ? S11 Cu14 Cu9 124.72(3) 2_656 2_656 ? N12 Cu14 Cu11 164.63(10) . 2_656 ? S9 Cu14 Cu11 83.70(3) 2_656 2_656 ? S11 Cu14 Cu11 50.26(3) 2_656 2_656 ? Cu9 Cu14 Cu11 84.71(2) 2_656 2_656 ? Cu8 S8 Cu9 72.37(3) . . ? Cu8 S8 Cu10 73.38(3) . 2_656 ? Cu9 S8 Cu10 111.74(4) . 2_656 ? Cu8 S8 Cu11 72.03(3) . 2_656 ? Cu9 S8 Cu11 108.59(4) . 2_656 ? Cu10 S8 Cu11 114.01(4) 2_656 2_656 ? C44 S9 Cu14 115.91(15) . 2_656 ? C44 S9 Cu12 108.40(16) . . ? Cu14 S9 Cu12 132.94(5) 2_656 . ? C44 S9 Cu9 97.45(13) . . ? Cu14 S9 Cu9 72.06(3) 2_656 . ? Cu12 S9 Cu9 87.70(4) . . ? C55 S10 Cu12 114.38(14) . . ? C55 S10 Cu13 108.10(15) . . ? Cu12 S10 Cu13 131.17(5) . . ? C55 S10 Cu10 97.16(15) . . ? Cu12 S10 Cu10 71.92(3) . . ? Cu13 S10 Cu10 80.17(3) . . ? C67 S11 Cu11 98.73(13) . . ? C67 S11 Cu13 115.24(13) . 2_656 ? Cu11 S11 Cu13 75.13(3) . 2_656 ? C67 S11 Cu14 105.82(13) . 2_656 ? Cu11 S11 Cu14 79.18(3) . 2_656 ? Cu13 S11 Cu14 134.01(5) 2_656 2_656 ? C42 N7 C41 110.2(3) . . ? C42 N7 C43 110.8(3) . . ? C41 N7 C43 106.9(3) . . ? C42 N7 Cu9 106.2(2) . . ? C41 N7 Cu9 115.7(2) . . ? C43 N7 Cu9 106.9(2) . . ? C52 N8 C54 106.8(3) . . ? C52 N8 C53 109.9(3) . . ? C54 N8 C53 111.4(3) . . ? C52 N8 Cu10 118.9(2) . . ? C54 N8 Cu10 106.5(3) . . ? C53 N8 Cu10 103.4(3) . . ? C63 N9 C64 110.3(3) . . ? C63 N9 C65 108.8(3) . . ? C64 N9 C65 109.9(3) . . ? C63 N9 Cu11 116.2(2) . . ? C64 N9 Cu11 104.4(2) . . ? C65 N9 Cu11 107.2(2) . . ? C61 N10 C57 118.1(4) . . ? C61 N10 Cu12 125.9(3) . . ? C57 N10 Cu12 115.6(3) . . ? C39 N11 C35 117.8(3) . . ? C39 N11 Cu13 124.4(3) . . ? C35 N11 Cu13 115.8(3) . . ? C46 N12 C50 118.8(4) . . ? C46 N12 Cu14 116.6(3) . . ? C50 N12 Cu14 124.7(3) . . ? N5 C1 C2 122.5(5) . . ? C3 C2 C1 119.0(4) . . ? C2 C3 C4 119.5(4) . . ? C3 C4 C5 118.9(5) . . ? N5 C5 C4 121.9(4) . . ? N5 C5 C6 117.4(4) . . ? C4 C5 C6 120.6(4) . . ? C5 C6 C7 108.3(4) . . ? N1 C7 C6 114.4(4) . . ? N1 C9 C10 115.3(4) . . ? C9 C10 C11 108.8(4) . . ? C9 C10 S2 110.3(3) . . ? C11 C10 S2 110.9(3) . . ? N4 C12 C13 122.2(5) . . ? C14 C13 C12 119.5(5) . . ? C13 C14 C15 119.6(5) . . ? C14 C15 C16 118.7(6) . . ? N4 C16 C15 121.2(5) . . ? N4 C16 C17 116.8(4) . . ? C15 C16 C17 121.9(5) . . ? C16 C17 C18 110.4(4) . . ? N2 C18 C17 114.0(4) . . ? N2 C20 C21 114.7(3) . . ? C20 C21 C22 110.8(4) . . ? C20 C21 S3 110.0(3) . . ? C22 C21 S3 110.4(3) . . ? N6 C23 C24 122.9(7) . . ? C25 C24 C23 117.3(6) . . ? C26 C25 C24 120.6(6) . . ? C25 C26 C27 118.7(7) . . ? N6 C27 C26 121.6(6) . . ? N6 C27 C28 116.8(4) . . ? C26 C27 C28 121.3(6) . . ? C29 C28 C27 108.0(4) . . ? N3 C29 C28 116.4(4) . . ? N3 C31 C33 115.7(4) . . ? C31 C33 C34 109.8(4) . . ? C31 C33 S4 110.5(3) . . ? C34 C33 S4 109.3(4) . . ? N11 C35 C36 122.8(5) . . ? C37 C36 C35 118.8(4) . . ? C36 C37 C38 119.8(4) . . ? C37 C38 C39 118.6(4) . . ? N11 C39 C38 121.9(4) . . ? N11 C39 C40 117.0(3) . . ? C38 C39 C40 121.0(4) . . ? C39 C40 C41 110.4(3) . . ? N7 C41 C40 112.9(3) . . ? N7 C43 C44 114.4(3) . . ? C43 C44 C45 109.8(4) . . ? C43 C44 S9 111.1(3) . . ? C45 C44 S9 109.9(3) . . ? N12 C46 C47 122.9(4) . . ? C48 C47 C46 118.2(5) . . ? C49 C48 C47 119.6(5) . . ? C48 C49 C50 119.5(5) . . ? N12 C50 C49 120.9(4) . . ? N12 C50 C51 116.5(4) . . ? C49 C50 C51 122.5(4) . . ? C50 C51 C52 109.7(3) . . ? N8 C52 C51 113.7(3) . . ? N8 C54 C55 115.4(4) . . ? C54 C55 C56 111.8(4) . . ? C54 C55 S10 110.8(3) . . ? C56 C55 S10 110.0(4) . . ? N10 C57 C58 122.7(5) . . ? C59 C58 C57 119.4(5) . . ? C58 C59 C60 119.2(5) . . ? C59 C60 C61 119.1(5) . . ? N10 C61 C60 121.5(4) . . ? N10 C61 C62 116.6(3) . . ? C60 C61 C62 121.9(4) . . ? C61 C62 C63 110.8(3) . . ? N9 C63 C62 112.2(3) . . ? N9 C65 C67 113.5(3) . . ? C68 C67 C65 111.3(3) . . ? C68 C67 S11 110.4(3) . . ? C65 C67 S11 110.0(3) . . ? O3 Cl1 O2' 75.8(13) . . ? O3 Cl1 O1 119.5(10) . . ? O2' Cl1 O1 116.7(10) . . ? O3 Cl1 O4 116.6(8) . . ? O2' Cl1 O4 114.2(7) . . ? O1 Cl1 O4 110.4(2) . . ? O2' Cl1 O3' 109.7(9) . . ? O1 Cl1 O3' 100.7(6) . . ? O4 Cl1 O3' 103.5(7) . . ? O3 Cl1 O2 105.8(13) . . ? O1 Cl1 O2 102.0(10) . . ? O4 Cl1 O2 99.2(8) . . ? O3' Cl1 O2 139.6(9) . . ? O8 Cl2 O7 111.5(9) . . ? O8 Cl2 O6 111.1(3) . . ? O7 Cl2 O6 103.4(6) . . ? O8 Cl2 O5 105.9(3) . . ? O7 Cl2 O5 113.8(6) . . ? O6 Cl2 O5 111.3(3) . . ? O5' Cl2' O8 84.0(12) . . ? O5' Cl2' O7' 102.4(16) . . ? O8 Cl2' O7' 121.9(12) . . ? O5' Cl2' O6 132.6(11) . . ? O8 Cl2' O6 108.1(8) . . ? O7' Cl2' O6 108.2(12) . . ? Cl2' O5' O8 48.2(9) . . ? Cl2' O8 O5' 47.9(9) . . ? Cl2 O8 O5' 75.8(8) . . ? O10' Cl3 O12' 115(3) . . ? O10' Cl3 O10 159.0(18) . . ? O10' Cl3 O9 71.5(17) . . ? O12' Cl3 O9 114.4(11) . . ? O10 Cl3 O9 107.4(5) . . ? O10' Cl3 O12 55.2(16) . . ? O12' Cl3 O12 66.9(19) . . ? O10 Cl3 O12 109.8(5) . . ? O9 Cl3 O12 114.3(4) . . ? O10' Cl3 O11 93.2(18) . . ? O12' Cl3 O11 130.8(14) . . ? O10 Cl3 O11 106.2(5) . . ? O9 Cl3 O11 112.3(3) . . ? O12 Cl3 O11 106.6(4) . . ? Cl3 O9 O10' 47.5(9) . . ? Cl3 O10' O9 61.0(19) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag S1 Cu1 Cu2 N1 -111.8(3) 2_865 . . . ? S1 Cu1 Cu2 N1 68.2(3) . . . . ? Cu4 Cu1 Cu2 N1 -65.9(3) 2_865 . . . ? Cu4 Cu1 Cu2 N1 114.1(3) . . . . ? Cu3 Cu1 Cu2 N1 -156.3(3) 2_865 . . . ? Cu3 Cu1 Cu2 N1 23.7(3) . . . . ? S1 Cu1 Cu2 S1 180.003(1) 2_865 . . . ? Cu4 Cu1 Cu2 S1 -134.09(3) 2_865 . . . ? Cu4 Cu1 Cu2 S1 45.91(3) . . . . ? Cu3 Cu1 Cu2 S1 135.50(3) 2_865 . . . ? Cu3 Cu1 Cu2 S1 -44.50(3) . . . . ? S1 Cu1 Cu2 S2 24.66(5) 2_865 . . . ? S1 Cu1 Cu2 S2 -155.34(5) . . . . ? Cu4 Cu1 Cu2 S2 70.57(4) 2_865 . . . ? Cu4 Cu1 Cu2 S2 -109.43(4) . . . . ? Cu3 Cu1 Cu2 S2 -19.84(4) 2_865 . . . ? Cu3 Cu1 Cu2 S2 160.16(4) . . . . ? S1 Cu1 Cu2 Cu7 74.89(3) 2_865 . . . ? S1 Cu1 Cu2 Cu7 -105.12(3) . . . . ? Cu4 Cu1 Cu2 Cu7 120.79(2) 2_865 . . . ? Cu4 Cu1 Cu2 Cu7 -59.21(2) . . . . ? Cu3 Cu1 Cu2 Cu7 30.38(2) 2_865 . . . ? Cu3 Cu1 Cu2 Cu7 -149.62(2) . . . . ? S1 Cu1 Cu2 Cu5 -18.88(3) 2_865 . . 2_865 ? S1 Cu1 Cu2 Cu5 161.12(3) . . . 2_865 ? Cu4 Cu1 Cu2 Cu5 27.029(16) 2_865 . . 2_865 ? Cu4 Cu1 Cu2 Cu5 -152.969(16) . . . 2_865 ? Cu3 Cu1 Cu2 Cu5 -63.378(17) 2_865 . . 2_865 ? Cu3 Cu1 Cu2 Cu5 116.622(17) . . . 2_865 ? S1 Cu1 Cu3 N2 -107.7(2) 2_865 . . . ? S1 Cu1 Cu3 N2 72.3(2) . . . . ? Cu4 Cu1 Cu3 N2 -152.8(2) 2_865 . . . ? Cu4 Cu1 Cu3 N2 27.2(2) . . . . ? Cu2 Cu1 Cu3 N2 -62.8(2) 2_865 . . . ? Cu2 Cu1 Cu3 N2 117.2(2) . . . . ? S1 Cu1 Cu3 S1 179.998(1) 2_865 . . . ? Cu4 Cu1 Cu3 S1 134.91(3) 2_865 . . . ? Cu4 Cu1 Cu3 S1 -45.09(3) . . . . ? Cu2 Cu1 Cu3 S1 -135.16(3) 2_865 . . . ? Cu2 Cu1 Cu3 S1 44.84(3) . . . . ? S1 Cu1 Cu3 S3 27.02(4) 2_865 . . . ? S1 Cu1 Cu3 S3 -152.98(4) . . . . ? Cu4 Cu1 Cu3 S3 -18.07(3) 2_865 . . . ? Cu4 Cu1 Cu3 S3 161.93(3) . . . . ? Cu2 Cu1 Cu3 S3 71.86(3) 2_865 . . . ? Cu2 Cu1 Cu3 S3 -108.14(3) . . . . ? S1 Cu1 Cu3 Cu6 78.33(4) 2_865 . . . ? S1 Cu1 Cu3 Cu6 -101.67(4) . . . . ? Cu4 Cu1 Cu3 Cu6 33.244(19) 2_865 . . . ? Cu4 Cu1 Cu3 Cu6 -146.757(19) . . . . ? Cu2 Cu1 Cu3 Cu6 123.172(19) 2_865 . . . ? Cu2 Cu1 Cu3 Cu6 -56.829(19) . . . . ? S1 Cu1 Cu3 Cu7 -16.90(4) 2_865 . . 2_865 ? S1 Cu1 Cu3 Cu7 163.10(4) . . . 2_865 ? Cu4 Cu1 Cu3 Cu7 -61.983(18) 2_865 . . 2_865 ? Cu4 Cu1 Cu3 Cu7 118.016(18) . . . 2_865 ? Cu2 Cu1 Cu3 Cu7 27.945(18) 2_865 . . 2_865 ? Cu2 Cu1 Cu3 Cu7 -152.056(18) . . . 2_865 ? S1 Cu1 Cu4 N3 -104.2(3) 2_865 . . . ? S1 Cu1 Cu4 N3 75.8(3) . . . . ? Cu2 Cu1 Cu4 N3 -150.2(3) 2_865 . . . ? Cu2 Cu1 Cu4 N3 29.8(3) . . . . ? Cu3 Cu1 Cu4 N3 -59.5(3) 2_865 . . . ? Cu3 Cu1 Cu4 N3 120.5(3) . . . . ? S1 Cu1 Cu4 S1 180.0 2_865 . . . ? Cu2 Cu1 Cu4 S1 134.07(3) 2_865 . . . ? Cu2 Cu1 Cu4 S1 -45.93(3) . . . . ? Cu3 Cu1 Cu4 S1 -135.24(3) 2_865 . . . ? Cu3 Cu1 Cu4 S1 44.76(3) . . . . ? S1 Cu1 Cu4 S4 23.99(5) 2_865 . . . ? S1 Cu1 Cu4 S4 -156.01(5) . . . . ? Cu2 Cu1 Cu4 S4 -21.94(3) 2_865 . . . ? Cu2 Cu1 Cu4 S4 158.06(3) . . . . ? Cu3 Cu1 Cu4 S4 68.75(3) 2_865 . . . ? Cu3 Cu1 Cu4 S4 -111.25(3) . . . . ? S1 Cu1 Cu4 Cu5 75.64(3) 2_865 . . . ? S1 Cu1 Cu4 Cu5 -104.36(3) . . . . ? Cu2 Cu1 Cu4 Cu5 29.714(18) 2_865 . . . ? Cu2 Cu1 Cu4 Cu5 -150.287(18) . . . . ? Cu3 Cu1 Cu4 Cu5 120.402(18) 2_865 . . . ? Cu3 Cu1 Cu4 Cu5 -59.599(18) . . . . ? N3 Cu4 Cu5 N4 -35.53(16) . . . . ? S1 Cu4 Cu5 N4 92.50(11) . . . . ? S4 Cu4 Cu5 N4 -105.18(12) . . . . ? Cu1 Cu4 Cu5 N4 144.52(11) . . . . ? N3 Cu4 Cu5 S4 69.65(12) . . . . ? S1 Cu4 Cu5 S4 -162.32(5) . . . . ? Cu1 Cu4 Cu5 S4 -110.30(4) . . . . ? N3 Cu4 Cu5 S2 -176.96(12) . . . 2_865 ? S1 Cu4 Cu5 S2 -48.92(5) . . . 2_865 ? S4 Cu4 Cu5 S2 113.40(6) . . . 2_865 ? Cu1 Cu4 Cu5 S2 3.09(4) . . . 2_865 ? N3 Cu4 Cu5 Cu2 153.39(11) . . . 2_865 ? S1 Cu4 Cu5 Cu2 -78.57(3) . . . 2_865 ? S4 Cu4 Cu5 Cu2 83.75(4) . . . 2_865 ? Cu1 Cu4 Cu5 Cu2 -26.559(15) . . . 2_865 ? N2 Cu3 Cu6 N5 -35.24(15) . . . . ? S1 Cu3 Cu6 N5 89.98(11) . . . . ? S3 Cu3 Cu6 N5 -106.01(11) . . . . ? Cu1 Cu3 Cu6 N5 142.03(11) . . . . ? Cu7 Cu3 Cu6 N5 -133.92(11) 2_865 . . . ? N2 Cu3 Cu6 S3 70.77(11) . . . . ? S1 Cu3 Cu6 S3 -164.01(4) . . . . ? Cu1 Cu3 Cu6 S3 -111.96(3) . . . . ? Cu7 Cu3 Cu6 S3 -27.91(3) 2_865 . . . ? N2 Cu3 Cu6 S4 -179.20(11) . . . 2_865 ? S1 Cu3 Cu6 S4 -53.98(5) . . . 2_865 ? S3 Cu3 Cu6 S4 110.03(5) . . . 2_865 ? Cu1 Cu3 Cu6 S4 -1.93(4) . . . 2_865 ? Cu7 Cu3 Cu6 S4 82.12(4) 2_865 . . 2_865 ? N1 Cu2 Cu7 N6 -33.2(2) . . . . ? S1 Cu2 Cu7 N6 92.18(16) . . . . ? S2 Cu2 Cu7 N6 -101.71(16) . . . . ? Cu1 Cu2 Cu7 N6 143.79(15) . . . . ? Cu5 Cu2 Cu7 N6 -132.22(15) 2_865 . . . ? N1 Cu2 Cu7 S2 68.52(13) . . . . ? S1 Cu2 Cu7 S2 -166.11(5) . . . . ? Cu1 Cu2 Cu7 S2 -114.50(4) . . . . ? Cu5 Cu2 Cu7 S2 -30.51(4) 2_865 . . . ? N1 Cu2 Cu7 S3 -175.51(13) . . . 2_865 ? S1 Cu2 Cu7 S3 -50.13(5) . . . 2_865 ? S2 Cu2 Cu7 S3 115.98(6) . . . 2_865 ? Cu1 Cu2 Cu7 S3 1.48(5) . . . 2_865 ? Cu5 Cu2 Cu7 S3 85.47(5) 2_865 . . 2_865 ? N1 Cu2 Cu7 Cu3 155.28(13) . . . 2_865 ? S1 Cu2 Cu7 Cu3 -79.34(3) . . . 2_865 ? S2 Cu2 Cu7 Cu3 86.77(4) . . . 2_865 ? Cu1 Cu2 Cu7 Cu3 -27.730(17) . . . 2_865 ? Cu5 Cu2 Cu7 Cu3 56.26(2) 2_865 . . 2_865 ? Cu4 Cu1 S1 Cu4 179.999(2) 2_865 . . . ? Cu2 Cu1 S1 Cu4 -61.10(3) 2_865 . . . ? Cu2 Cu1 S1 Cu4 118.90(3) . . . . ? Cu3 Cu1 S1 Cu4 59.68(3) 2_865 . . . ? Cu3 Cu1 S1 Cu4 -120.32(3) . . . . ? Cu4 Cu1 S1 Cu2 61.10(3) 2_865 . . . ? Cu4 Cu1 S1 Cu2 -118.90(3) . . . . ? Cu2 Cu1 S1 Cu2 180.0 2_865 . . . ? Cu3 Cu1 S1 Cu2 -59.22(3) 2_865 . . . ? Cu3 Cu1 S1 Cu2 120.78(3) . . . . ? Cu4 Cu1 S1 Cu3 -59.68(3) 2_865 . . . ? Cu4 Cu1 S1 Cu3 120.32(3) . . . . ? Cu2 Cu1 S1 Cu3 59.23(3) 2_865 . . . ? Cu2 Cu1 S1 Cu3 -120.78(3) . . . . ? Cu3 Cu1 S1 Cu3 180.0 2_865 . . . ? N3 Cu4 S1 Cu1 -154.22(12) . . . . ? S4 Cu4 S1 Cu1 51.61(9) . . . . ? Cu5 Cu4 S1 Cu1 80.93(3) . . . . ? N3 Cu4 S1 Cu2 -91.77(13) . . . . ? S4 Cu4 S1 Cu2 114.06(8) . . . . ? Cu1 Cu4 S1 Cu2 62.45(4) . . . . ? Cu5 Cu4 S1 Cu2 143.38(4) . . . . ? N3 Cu4 S1 Cu3 143.04(12) . . . . ? S4 Cu4 S1 Cu3 -11.14(11) . . . . ? Cu1 Cu4 S1 Cu3 -62.75(4) . . . . ? Cu5 Cu4 S1 Cu3 18.18(5) . . . . ? N1 Cu2 S1 Cu1 -154.98(11) . . . . ? S2 Cu2 S1 Cu1 56.20(10) . . . . ? Cu7 Cu2 S1 Cu1 80.02(3) . . . . ? Cu5 Cu2 S1 Cu1 -26.26(4) 2_865 . . . ? N1 Cu2 S1 Cu4 142.69(12) . . . . ? S2 Cu2 S1 Cu4 -6.13(12) . . . . ? Cu1 Cu2 S1 Cu4 -62.33(3) . . . . ? Cu7 Cu2 S1 Cu4 17.69(5) . . . . ? Cu5 Cu2 S1 Cu4 -88.59(5) 2_865 . . . ? N1 Cu2 S1 Cu3 -92.38(12) . . . . ? S2 Cu2 S1 Cu3 118.80(9) . . . . ? Cu1 Cu2 S1 Cu3 62.60(4) . . . . ? Cu7 Cu2 S1 Cu3 142.61(4) . . . . ? Cu5 Cu2 S1 Cu3 36.34(6) 2_865 . . . ? N2 Cu3 S1 Cu1 -153.10(10) . . . . ? S3 Cu3 S1 Cu1 59.26(8) . . . . ? Cu6 Cu3 S1 Cu1 85.27(3) . . . . ? Cu7 Cu3 S1 Cu1 -23.37(5) 2_865 . . . ? N2 Cu3 S1 Cu4 -91.09(10) . . . . ? S3 Cu3 S1 Cu4 121.27(7) . . . . ? Cu1 Cu3 S1 Cu4 62.01(4) . . . . ? Cu6 Cu3 S1 Cu4 147.28(4) . . . . ? Cu7 Cu3 S1 Cu4 38.64(7) 2_865 . . . ? N2 Cu3 S1 Cu2 144.92(10) . . . . ? S3 Cu3 S1 Cu2 -2.73(10) . . . . ? Cu1 Cu3 S1 Cu2 -61.98(3) . . . . ? Cu6 Cu3 S1 Cu2 23.29(5) . . . . ? Cu7 Cu3 S1 Cu2 -85.35(5) 2_865 . . . ? N6 Cu7 S2 C10 9.2(2) . . . . ? S3 Cu7 S2 C10 159.48(15) 2_865 . . . ? Cu2 Cu7 S2 C10 -90.76(15) . . . . ? Cu3 Cu7 S2 C10 -177.03(15) 2_865 . . . ? N6 Cu7 S2 Cu5 160.17(14) . . . 2_865 ? S3 Cu7 S2 Cu5 -49.59(9) 2_865 . . 2_865 ? Cu2 Cu7 S2 Cu5 60.16(5) . . . 2_865 ? Cu3 Cu7 S2 Cu5 -26.11(6) 2_865 . . 2_865 ? N6 Cu7 S2 Cu2 100.00(14) . . . . ? S3 Cu7 S2 Cu2 -109.76(5) 2_865 . . . ? Cu3 Cu7 S2 Cu2 -86.27(3) 2_865 . . . ? N1 Cu2 S2 C10 -9.2(2) . . . . ? S1 Cu2 S2 C10 142.96(18) . . . . ? Cu1 Cu2 S2 C10 -172.73(17) . . . . ? Cu7 Cu2 S2 C10 113.29(18) . . . . ? Cu5 Cu2 S2 C10 -108.48(17) 2_865 . . . ? N1 Cu2 S2 Cu7 -122.47(11) . . . . ? S1 Cu2 S2 Cu7 29.67(10) . . . . ? Cu1 Cu2 S2 Cu7 73.99(3) . . . . ? Cu5 Cu2 S2 Cu7 138.24(4) 2_865 . . . ? N1 Cu2 S2 Cu5 99.29(11) . . . 2_865 ? S1 Cu2 S2 Cu5 -108.57(9) . . . 2_865 ? Cu1 Cu2 S2 Cu5 -64.25(3) . . . 2_865 ? Cu7 Cu2 S2 Cu5 -138.24(4) . . . 2_865 ? N5 Cu6 S3 C21 8.5(2) . . . . ? S4 Cu6 S3 C21 166.45(15) 2_865 . . . ? Cu3 Cu6 S3 C21 -91.76(16) . . . . ? N5 Cu6 S3 Cu7 156.31(13) . . . 2_865 ? S4 Cu6 S3 Cu7 -45.73(9) 2_865 . . 2_865 ? Cu3 Cu6 S3 Cu7 56.05(6) . . . 2_865 ? N5 Cu6 S3 Cu3 100.26(12) . . . . ? S4 Cu6 S3 Cu3 -101.79(4) 2_865 . . . ? N2 Cu3 S3 C21 -7.68(15) . . . . ? S1 Cu3 S3 C21 143.83(13) . . . . ? Cu1 Cu3 S3 C21 -170.17(12) . . . . ? Cu6 Cu3 S3 C21 111.04(12) . . . . ? Cu7 Cu3 S3 C21 -106.31(13) 2_865 . . . ? N2 Cu3 S3 Cu6 -118.72(9) . . . . ? S1 Cu3 S3 Cu6 32.79(8) . . . . ? Cu1 Cu3 S3 Cu6 78.79(3) . . . . ? Cu7 Cu3 S3 Cu6 142.66(4) 2_865 . . . ? N2 Cu3 S3 Cu7 98.62(9) . . . 2_865 ? S1 Cu3 S3 Cu7 -109.86(8) . . . 2_865 ? Cu1 Cu3 S3 Cu7 -63.87(3) . . . 2_865 ? Cu6 Cu3 S3 Cu7 -142.66(4) . . . 2_865 ? N4 Cu5 S4 C33 3.9(2) . . . . ? S2 Cu5 S4 C33 159.71(19) 2_865 . . . ? Cu4 Cu5 S4 C33 -91.52(19) . . . . ? Cu2 Cu5 S4 C33 -179.13(19) 2_865 . . . ? N4 Cu5 S4 Cu4 95.44(13) . . . . ? S2 Cu5 S4 Cu4 -108.76(5) 2_865 . . . ? Cu2 Cu5 S4 Cu4 -87.60(3) 2_865 . . . ? N4 Cu5 S4 Cu6 162.22(14) . . . 2_865 ? S2 Cu5 S4 Cu6 -41.98(11) 2_865 . . 2_865 ? Cu4 Cu5 S4 Cu6 66.78(7) . . . 2_865 ? Cu2 Cu5 S4 Cu6 -20.82(8) 2_865 . . 2_865 ? N3 Cu4 S4 C33 -9.71(19) . . . . ? S1 Cu4 S4 C33 147.76(17) . . . . ? Cu1 Cu4 S4 C33 -171.65(16) . . . . ? Cu5 Cu4 S4 C33 111.07(16) . . . . ? N3 Cu4 S4 Cu5 -120.78(11) . . . . ? S1 Cu4 S4 Cu5 36.69(9) . . . . ? Cu1 Cu4 S4 Cu5 77.28(3) . . . . ? N3 Cu4 S4 Cu6 97.30(11) . . . 2_865 ? S1 Cu4 S4 Cu6 -105.23(8) . . . 2_865 ? Cu1 Cu4 S4 Cu6 -64.64(4) . . . 2_865 ? Cu5 Cu4 S4 Cu6 -141.92(5) . . . 2_865 ? S1 Cu2 N1 C8 -62.9(3) . . . . ? S2 Cu2 N1 C8 102.8(3) . . . . ? Cu1 Cu2 N1 C8 -117.9(3) . . . . ? Cu7 Cu2 N1 C8 54.8(3) . . . . ? Cu5 Cu2 N1 C8 151.9(3) 2_865 . . . ? S1 Cu2 N1 C9 179.5(3) . . . . ? S2 Cu2 N1 C9 -14.8(3) . . . . ? Cu1 Cu2 N1 C9 124.5(3) . . . . ? Cu7 Cu2 N1 C9 -62.8(3) . . . . ? Cu5 Cu2 N1 C9 34.3(3) 2_865 . . . ? S1 Cu2 N1 C7 60.0(4) . . . . ? S2 Cu2 N1 C7 -134.3(3) . . . . ? Cu1 Cu2 N1 C7 5.0(6) . . . . ? Cu7 Cu2 N1 C7 177.6(3) . . . . ? Cu5 Cu2 N1 C7 -85.2(3) 2_865 . . . ? S1 Cu3 N2 C19 -62.8(3) . . . . ? S3 Cu3 N2 C19 101.7(3) . . . . ? Cu1 Cu3 N2 C19 -120.5(3) . . . . ? Cu6 Cu3 N2 C19 53.0(3) . . . . ? Cu7 Cu3 N2 C19 151.4(3) 2_865 . . . ? S1 Cu3 N2 C20 178.5(2) . . . . ? S3 Cu3 N2 C20 -17.0(2) . . . . ? Cu1 Cu3 N2 C20 120.8(2) . . . . ? Cu6 Cu3 N2 C20 -65.7(2) . . . . ? Cu7 Cu3 N2 C20 32.7(2) 2_865 . . . ? S1 Cu3 N2 C18 59.6(3) . . . . ? S3 Cu3 N2 C18 -135.9(3) . . . . ? Cu1 Cu3 N2 C18 2.0(5) . . . . ? Cu6 Cu3 N2 C18 175.5(3) . . . . ? Cu7 Cu3 N2 C18 -86.1(3) 2_865 . . . ? S1 Cu4 N3 C29 57.7(3) . . . . ? S4 Cu4 N3 C29 -134.9(3) . . . . ? Cu1 Cu4 N3 C29 -3.9(5) . . . . ? Cu5 Cu4 N3 C29 176.2(3) . . . . ? S1 Cu4 N3 C31 178.9(3) . . . . ? S4 Cu4 N3 C31 -13.6(3) . . . . ? Cu1 Cu4 N3 C31 117.3(3) . . . . ? Cu5 Cu4 N3 C31 -62.6(3) . . . . ? S1 Cu4 N3 C30 -63.6(4) . . . . ? S4 Cu4 N3 C30 103.8(4) . . . . ? Cu1 Cu4 N3 C30 -125.2(4) . . . . ? Cu5 Cu4 N3 C30 54.9(4) . . . . ? S4 Cu5 N4 C16 -124.0(4) . . . . ? S2 Cu5 N4 C16 77.8(4) 2_865 . . . ? Cu4 Cu5 N4 C16 -66.6(4) . . . . ? Cu2 Cu5 N4 C16 69.7(8) 2_865 . . . ? S4 Cu5 N4 C12 54.9(4) . . . . ? S2 Cu5 N4 C12 -103.4(4) 2_865 . . . ? Cu4 Cu5 N4 C12 112.3(4) . . . . ? Cu2 Cu5 N4 C12 -111.5(5) 2_865 . . . ? S3 Cu6 N5 C5 -125.1(3) . . . . ? S4 Cu6 N5 C5 76.8(3) 2_865 . . . ? Cu3 Cu6 N5 C5 -65.5(3) . . . . ? S3 Cu6 N5 C1 58.8(3) . . . . ? S4 Cu6 N5 C1 -99.2(3) 2_865 . . . ? Cu3 Cu6 N5 C1 118.4(3) . . . . ? S2 Cu7 N6 C27 -120.4(4) . . . . ? S3 Cu7 N6 C27 84.6(4) 2_865 . . . ? Cu2 Cu7 N6 C27 -62.3(4) . . . . ? Cu3 Cu7 N6 C27 83.9(6) 2_865 . . . ? S2 Cu7 N6 C23 62.4(3) . . . . ? S3 Cu7 N6 C23 -92.6(3) 2_865 . . . ? Cu2 Cu7 N6 C23 120.5(3) . . . . ? Cu3 Cu7 N6 C23 -93.3(6) 2_865 . . . ? S8 Cu8 Cu9 N7 105.3(2) 2_656 . . . ? S8 Cu8 Cu9 N7 -74.7(2) . . . . ? Cu11 Cu8 Cu9 N7 -27.6(2) 2_656 . . . ? Cu11 Cu8 Cu9 N7 152.4(2) . . . . ? Cu10 Cu8 Cu9 N7 60.4(2) . . . . ? Cu10 Cu8 Cu9 N7 -119.6(2) 2_656 . . . ? S8 Cu8 Cu9 S8 180.0 2_656 . . . ? Cu11 Cu8 Cu9 S8 47.16(3) 2_656 . . . ? Cu11 Cu8 Cu9 S8 -132.84(3) . . . . ? Cu10 Cu8 Cu9 S8 135.16(3) . . . . ? Cu10 Cu8 Cu9 S8 -44.85(3) 2_656 . . . ? S8 Cu8 Cu9 S9 -24.28(5) 2_656 . . . ? S8 Cu8 Cu9 S9 155.72(5) . . . . ? Cu11 Cu8 Cu9 S9 -157.12(3) 2_656 . . . ? Cu11 Cu8 Cu9 S9 22.87(3) . . . . ? Cu10 Cu8 Cu9 S9 -69.13(3) . . . . ? Cu10 Cu8 Cu9 S9 110.87(3) 2_656 . . . ? S8 Cu8 Cu9 Cu14 -75.37(3) 2_656 . . 2_656 ? S8 Cu8 Cu9 Cu14 104.63(3) . . . 2_656 ? Cu11 Cu8 Cu9 Cu14 151.791(17) 2_656 . . 2_656 ? Cu11 Cu8 Cu9 Cu14 -28.211(17) . . . 2_656 ? Cu10 Cu8 Cu9 Cu14 -120.214(17) . . . 2_656 ? Cu10 Cu8 Cu9 Cu14 59.785(18) 2_656 . . 2_656 ? S8 Cu8 Cu10 N8 70.3(2) 2_656 . . . ? S8 Cu8 Cu10 N8 -109.7(2) . . . . ? Cu11 Cu8 Cu10 N8 -65.96(19) 2_656 . . . ? Cu11 Cu8 Cu10 N8 114.04(19) . . . . ? Cu9 Cu8 Cu10 N8 -154.91(19) . . . . ? Cu9 Cu8 Cu10 N8 25.09(19) 2_656 . . . ? S8 Cu8 Cu10 S8 180.000(1) . . . 2_656 ? Cu11 Cu8 Cu10 S8 -136.25(3) 2_656 . . 2_656 ? Cu11 Cu8 Cu10 S8 43.75(3) . . . 2_656 ? Cu9 Cu8 Cu10 S8 134.80(3) . . . 2_656 ? Cu9 Cu8 Cu10 S8 -45.20(3) 2_656 . . 2_656 ? S8 Cu8 Cu10 S10 -150.94(5) 2_656 . . . ? S8 Cu8 Cu10 S10 29.06(5) . . . . ? Cu11 Cu8 Cu10 S10 72.81(3) 2_656 . . . ? Cu11 Cu8 Cu10 S10 -107.19(3) . . . . ? Cu9 Cu8 Cu10 S10 -16.14(3) . . . . ? Cu9 Cu8 Cu10 S10 163.86(3) 2_656 . . . ? S8 Cu8 Cu10 Cu12 -99.84(3) 2_656 . . . ? S8 Cu8 Cu10 Cu12 80.16(3) . . . . ? Cu11 Cu8 Cu10 Cu12 123.914(18) 2_656 . . . ? Cu11 Cu8 Cu10 Cu12 -56.087(18) . . . . ? Cu9 Cu8 Cu10 Cu12 34.966(17) . . . . ? Cu9 Cu8 Cu10 Cu12 -145.036(17) 2_656 . . . ? S8 Cu8 Cu10 Cu13 165.51(3) 2_656 . . . ? S8 Cu8 Cu10 Cu13 -14.49(3) . . . . ? Cu11 Cu8 Cu10 Cu13 29.256(16) 2_656 . . . ? Cu11 Cu8 Cu10 Cu13 -150.745(16) . . . . ? Cu9 Cu8 Cu10 Cu13 -59.692(17) . . . . ? Cu9 Cu8 Cu10 Cu13 120.306(17) 2_656 . . . ? S8 Cu8 Cu11 N9 74.3(2) 2_656 . . . ? S8 Cu8 Cu11 N9 -105.7(2) . . . . ? Cu9 Cu8 Cu11 N9 -58.8(2) . . . . ? Cu9 Cu8 Cu11 N9 121.2(2) 2_656 . . . ? Cu10 Cu8 Cu11 N9 31.1(2) . . . . ? Cu10 Cu8 Cu11 N9 -148.9(2) 2_656 . . . ? S8 Cu8 Cu11 S11 -155.95(4) 2_656 . . . ? S8 Cu8 Cu11 S11 24.05(4) . . . . ? Cu9 Cu8 Cu11 S11 70.95(3) . . . . ? Cu9 Cu8 Cu11 S11 -109.05(3) 2_656 . . . ? Cu10 Cu8 Cu11 S11 160.88(3) . . . . ? Cu10 Cu8 Cu11 S11 -19.12(3) 2_656 . . . ? S8 Cu8 Cu11 S8 180.0 . . . 2_656 ? Cu9 Cu8 Cu11 S8 -133.11(3) . . . 2_656 ? Cu9 Cu8 Cu11 S8 46.89(3) 2_656 . . 2_656 ? Cu10 Cu8 Cu11 S8 -43.18(3) . . . 2_656 ? Cu10 Cu8 Cu11 S8 136.82(3) 2_656 . . 2_656 ? S8 Cu8 Cu11 Cu13 -105.60(3) 2_656 . . 2_656 ? S8 Cu8 Cu11 Cu13 74.40(3) . . . 2_656 ? Cu9 Cu8 Cu11 Cu13 121.289(18) . . . 2_656 ? Cu9 Cu8 Cu11 Cu13 -58.711(18) 2_656 . . 2_656 ? Cu10 Cu8 Cu11 Cu13 -148.778(17) . . . 2_656 ? Cu10 Cu8 Cu11 Cu13 31.222(17) 2_656 . . 2_656 ? S8 Cu8 Cu11 Cu14 159.11(3) 2_656 . . 2_656 ? S8 Cu8 Cu11 Cu14 -20.89(3) . . . 2_656 ? Cu9 Cu8 Cu11 Cu14 26.001(17) . . . 2_656 ? Cu9 Cu8 Cu11 Cu14 -153.999(17) 2_656 . . 2_656 ? Cu10 Cu8 Cu11 Cu14 115.934(17) . . . 2_656 ? Cu10 Cu8 Cu11 Cu14 -64.066(16) 2_656 . . 2_656 ? N8 Cu10 Cu12 N10 -34.99(14) . . . . ? S8 Cu10 Cu12 N10 88.38(10) 2_656 . . . ? S10 Cu10 Cu12 N10 -103.98(11) . . . . ? Cu8 Cu10 Cu12 N10 140.18(10) . . . . ? Cu13 Cu10 Cu12 N10 -133.80(10) . . . . ? N8 Cu10 Cu12 S9 179.35(10) . . . . ? S8 Cu10 Cu12 S9 -57.28(4) 2_656 . . . ? S10 Cu10 Cu12 S9 110.36(5) . . . . ? Cu8 Cu10 Cu12 S9 -5.48(4) . . . . ? Cu13 Cu10 Cu12 S9 80.53(4) . . . . ? N8 Cu10 Cu12 S10 68.99(10) . . . . ? S8 Cu10 Cu12 S10 -167.64(4) 2_656 . . . ? Cu8 Cu10 Cu12 S10 -115.84(3) . . . . ? Cu13 Cu10 Cu12 S10 -29.82(3) . . . . ? N8 Cu10 Cu13 S11 72.09(9) . . . 2_656 ? S8 Cu10 Cu13 S11 -64.94(5) 2_656 . . 2_656 ? S10 Cu10 Cu13 S11 156.00(5) . . . 2_656 ? Cu8 Cu10 Cu13 S11 -81.42(3) . . . 2_656 ? Cu12 Cu10 Cu13 S11 -172.27(3) . . . 2_656 ? N8 Cu10 Cu13 S10 -83.91(10) . . . . ? S8 Cu10 Cu13 S10 139.06(6) 2_656 . . . ? Cu8 Cu10 Cu13 S10 122.58(4) . . . . ? Cu12 Cu10 Cu13 S10 31.73(4) . . . . ? N8 Cu10 Cu13 Cu11 125.41(9) . . . 2_656 ? S8 Cu10 Cu13 Cu11 -11.62(5) 2_656 . . 2_656 ? S10 Cu10 Cu13 Cu11 -150.68(4) . . . 2_656 ? Cu8 Cu10 Cu13 Cu11 -28.101(15) . . . 2_656 ? Cu12 Cu10 Cu13 Cu11 -118.95(2) . . . 2_656 ? Cu11 Cu8 S8 Cu9 -117.05(3) 2_656 . . . ? Cu11 Cu8 S8 Cu9 62.95(3) . . . . ? Cu9 Cu8 S8 Cu9 180.0 2_656 . . . ? Cu10 Cu8 S8 Cu9 -59.97(3) . . . . ? Cu10 Cu8 S8 Cu9 120.03(3) 2_656 . . . ? Cu11 Cu8 S8 Cu10 122.91(3) 2_656 . . 2_656 ? Cu11 Cu8 S8 Cu10 -57.09(3) . . . 2_656 ? Cu9 Cu8 S8 Cu10 -120.03(3) . . . 2_656 ? Cu9 Cu8 S8 Cu10 59.97(3) 2_656 . . 2_656 ? Cu10 Cu8 S8 Cu10 180.001(1) . . . 2_656 ? Cu11 Cu8 S8 Cu11 180.0 . . . 2_656 ? Cu9 Cu8 S8 Cu11 117.05(3) . . . 2_656 ? Cu9 Cu8 S8 Cu11 -62.95(3) 2_656 . . 2_656 ? Cu10 Cu8 S8 Cu11 57.09(3) . . . 2_656 ? Cu10 Cu8 S8 Cu11 -122.91(3) 2_656 . . 2_656 ? N7 Cu9 S8 Cu8 153.73(11) . . . . ? S9 Cu9 S8 Cu8 -51.57(8) . . . . ? Cu14 Cu9 S8 Cu8 -79.47(2) 2_656 . . . ? N7 Cu9 S8 Cu10 -143.01(11) . . . 2_656 ? S9 Cu9 S8 Cu10 11.69(10) . . . 2_656 ? Cu8 Cu9 S8 Cu10 63.26(3) . . . 2_656 ? Cu14 Cu9 S8 Cu10 -16.21(4) 2_656 . . 2_656 ? N7 Cu9 S8 Cu11 90.38(11) . . . 2_656 ? S9 Cu9 S8 Cu11 -114.92(8) . . . 2_656 ? Cu8 Cu9 S8 Cu11 -63.35(3) . . . 2_656 ? Cu14 Cu9 S8 Cu11 -142.82(3) 2_656 . . 2_656 ? N10 Cu12 S9 C44 88.59(18) . . . . ? S10 Cu12 S9 C44 -65.68(14) . . . . ? Cu10 Cu12 S9 C44 -130.13(14) . . . . ? N10 Cu12 S9 Cu14 -111.61(13) . . . 2_656 ? S10 Cu12 S9 Cu14 94.12(7) . . . 2_656 ? Cu10 Cu12 S9 Cu14 29.67(7) . . . 2_656 ? N10 Cu12 S9 Cu9 -174.32(12) . . . . ? S10 Cu12 S9 Cu9 31.41(5) . . . . ? Cu10 Cu12 S9 Cu9 -33.04(4) . . . . ? N7 Cu9 S9 C44 8.05(18) . . . . ? S8 Cu9 S9 C44 -149.80(17) . . . . ? Cu8 Cu9 S9 C44 169.87(15) . . . . ? Cu14 Cu9 S9 C44 -114.88(16) 2_656 . . . ? N7 Cu9 S9 Cu14 122.94(10) . . . 2_656 ? S8 Cu9 S9 Cu14 -34.92(9) . . . 2_656 ? Cu8 Cu9 S9 Cu14 -75.25(3) . . . 2_656 ? N7 Cu9 S9 Cu12 -100.21(10) . . . . ? S8 Cu9 S9 Cu12 101.94(8) . . . . ? Cu8 Cu9 S9 Cu12 61.61(3) . . . . ? Cu14 Cu9 S9 Cu12 136.86(4) 2_656 . . . ? N10 Cu12 S10 C55 8.1(2) . . . . ? S9 Cu12 S10 C55 164.54(17) . . . . ? Cu10 Cu12 S10 C55 -89.77(17) . . . . ? N10 Cu12 S10 Cu13 156.25(12) . . . . ? S9 Cu12 S10 Cu13 -47.30(8) . . . . ? Cu10 Cu12 S10 Cu13 58.39(5) . . . . ? N10 Cu12 S10 Cu10 97.86(12) . . . . ? S9 Cu12 S10 Cu10 -105.69(4) . . . . ? N11 Cu13 S10 C55 -90.8(2) . . . . ? S11 Cu13 S10 C55 65.26(16) 2_656 . . . ? Cu11 Cu13 S10 C55 129.69(15) 2_656 . . . ? Cu10 Cu13 S10 C55 94.38(16) . . . . ? N11 Cu13 S10 Cu12 119.57(13) . . . . ? S11 Cu13 S10 Cu12 -84.37(8) 2_656 . . . ? Cu11 Cu13 S10 Cu12 -19.94(8) 2_656 . . . ? Cu10 Cu13 S10 Cu12 -55.25(5) . . . . ? N11 Cu13 S10 Cu10 174.82(13) . . . . ? S11 Cu13 S10 Cu10 -29.12(5) 2_656 . . . ? Cu11 Cu13 S10 Cu10 35.31(5) 2_656 . . . ? N8 Cu10 S10 C55 -8.73(16) . . . . ? S8 Cu10 S10 C55 138.40(15) 2_656 . . . ? Cu8 Cu10 S10 C55 -171.66(14) . . . . ? Cu12 Cu10 S10 C55 113.37(14) . . . . ? Cu13 Cu10 S10 C55 -107.22(15) . . . . ? N8 Cu10 S10 Cu12 -122.10(9) . . . . ? S8 Cu10 S10 Cu12 25.03(8) 2_656 . . . ? Cu8 Cu10 S10 Cu12 74.98(3) . . . . ? Cu13 Cu10 S10 Cu12 139.42(4) . . . . ? N8 Cu10 S10 Cu13 98.49(9) . . . . ? S8 Cu10 S10 Cu13 -114.39(7) 2_656 . . . ? Cu8 Cu10 S10 Cu13 -64.44(3) . . . . ? Cu12 Cu10 S10 Cu13 -139.42(4) . . . . ? N9 Cu11 S11 C67 -8.61(15) . . . . ? S8 Cu11 S11 C67 147.82(14) 2_656 . . . ? Cu8 Cu11 S11 C67 -169.94(13) . . . . ? Cu13 Cu11 S11 C67 113.93(13) 2_656 . . . ? Cu14 Cu11 S11 C67 -104.57(13) 2_656 . . . ? N9 Cu11 S11 Cu13 -122.54(8) . . . 2_656 ? S8 Cu11 S11 Cu13 33.89(8) 2_656 . . 2_656 ? Cu8 Cu11 S11 Cu13 76.13(3) . . . 2_656 ? Cu14 Cu11 S11 Cu13 141.50(4) 2_656 . . 2_656 ? N9 Cu11 S11 Cu14 95.96(8) . . . 2_656 ? S8 Cu11 S11 Cu14 -107.62(7) 2_656 . . 2_656 ? Cu8 Cu11 S11 Cu14 -65.37(3) . . . 2_656 ? Cu13 Cu11 S11 Cu14 -141.50(4) 2_656 . . 2_656 ? S8 Cu9 N7 C42 65.2(3) . . . . ? S9 Cu9 N7 C42 -102.4(2) . . . . ? Cu8 Cu9 N7 C42 125.4(3) . . . . ? Cu14 Cu9 N7 C42 -53.8(3) 2_656 . . . ? S8 Cu9 N7 C41 -57.5(3) . . . . ? S9 Cu9 N7 C41 135.0(3) . . . . ? Cu8 Cu9 N7 C41 2.8(4) . . . . ? Cu14 Cu9 N7 C41 -176.5(2) 2_656 . . . ? S8 Cu9 N7 C43 -176.5(2) . . . . ? S9 Cu9 N7 C43 16.0(3) . . . . ? Cu8 Cu9 N7 C43 -116.2(3) . . . . ? Cu14 Cu9 N7 C43 64.5(3) 2_656 . . . ? S8 Cu10 N8 C52 61.6(3) 2_656 . . . ? S10 Cu10 N8 C52 -135.9(3) . . . . ? Cu8 Cu10 N8 C52 6.2(4) . . . . ? Cu12 Cu10 N8 C52 175.3(2) . . . . ? Cu13 Cu10 N8 C52 -86.6(3) . . . . ? S8 Cu10 N8 C54 -177.9(2) 2_656 . . . ? S10 Cu10 N8 C54 -15.4(2) . . . . ? Cu8 Cu10 N8 C54 126.7(2) . . . . ? Cu12 Cu10 N8 C54 -64.2(2) . . . . ? Cu13 Cu10 N8 C54 33.8(2) . . . . ? S8 Cu10 N8 C53 -60.4(3) 2_656 . . . ? S10 Cu10 N8 C53 102.0(3) . . . . ? Cu8 Cu10 N8 C53 -115.8(3) . . . . ? Cu12 Cu10 N8 C53 53.3(3) . . . . ? Cu13 Cu10 N8 C53 151.3(3) . . . . ? S11 Cu11 N9 C63 -138.6(3) . . . . ? S8 Cu11 N9 C63 53.9(3) 2_656 . . . ? Cu8 Cu11 N9 C63 -5.7(4) . . . . ? Cu13 Cu11 N9 C63 174.2(2) 2_656 . . . ? Cu14 Cu11 N9 C63 -88.3(2) 2_656 . . . ? S11 Cu11 N9 C64 99.8(2) . . . . ? S8 Cu11 N9 C64 -67.7(2) 2_656 . . . ? Cu8 Cu11 N9 C64 -127.3(2) . . . . ? Cu13 Cu11 N9 C64 52.6(3) 2_656 . . . ? Cu14 Cu11 N9 C64 150.1(2) 2_656 . . . ? S11 Cu11 N9 C65 -16.7(2) . . . . ? S8 Cu11 N9 C65 175.81(19) 2_656 . . . ? Cu8 Cu11 N9 C65 116.2(2) . . . . ? Cu13 Cu11 N9 C65 -63.9(2) 2_656 . . . ? Cu14 Cu11 N9 C65 33.6(2) 2_656 . . . ? S9 Cu12 N10 C61 81.9(4) . . . . ? S10 Cu12 N10 C61 -121.4(3) . . . . ? Cu10 Cu12 N10 C61 -63.1(4) . . . . ? S9 Cu12 N10 C57 -106.3(3) . . . . ? S10 Cu12 N10 C57 50.4(4) . . . . ? Cu10 Cu12 N10 C57 108.7(3) . . . . ? S11 Cu13 N11 C39 107.5(3) 2_656 . . . ? S10 Cu13 N11 C39 -93.2(3) . . . . ? Cu11 Cu13 N11 C39 52.9(3) 2_656 . . . ? S11 Cu13 N11 C35 -56.0(3) 2_656 . . . ? S10 Cu13 N11 C35 103.4(3) . . . . ? Cu11 Cu13 N11 C35 -110.6(3) 2_656 . . . ? S9 Cu14 N12 C46 58.2(3) 2_656 . . . ? S11 Cu14 N12 C46 -98.7(3) 2_656 . . . ? Cu9 Cu14 N12 C46 116.2(3) 2_656 . . . ? Cu11 Cu14 N12 C46 -91.0(5) 2_656 . . . ? S9 Cu14 N12 C50 -120.9(3) 2_656 . . . ? S11 Cu14 N12 C50 82.2(3) 2_656 . . . ? Cu9 Cu14 N12 C50 -62.9(4) 2_656 . . . ? Cu11 Cu14 N12 C50 89.9(5) 2_656 . . . ? C5 N5 C1 C2 0.0(6) . . . . ? Cu6 N5 C1 C2 176.3(4) . . . . ? N5 C1 C2 C3 -1.1(7) . . . . ? C1 C2 C3 C4 0.9(8) . . . . ? C2 C3 C4 C5 0.4(8) . . . . ? C1 N5 C5 C4 1.3(6) . . . . ? Cu6 N5 C5 C4 -174.8(4) . . . . ? C1 N5 C5 C6 177.4(4) . . . . ? Cu6 N5 C5 C6 1.3(5) . . . . ? C3 C4 C5 N5 -1.5(8) . . . . ? C3 C4 C5 C6 -177.4(5) . . . . ? N5 C5 C6 C7 -84.4(5) . . . . ? C4 C5 C6 C7 91.7(5) . . . . ? C8 N1 C7 C6 62.8(5) . . . . ? C9 N1 C7 C6 -177.6(4) . . . . ? Cu2 N1 C7 C6 -57.5(5) . . . . ? C5 C6 C7 N1 164.6(4) . . . . ? C8 N1 C9 C10 -72.1(5) . . . . ? C7 N1 C9 C10 168.6(4) . . . . ? Cu2 N1 C9 C10 41.9(5) . . . . ? N1 C9 C10 C11 -174.6(4) . . . . ? N1 C9 C10 S2 -52.8(5) . . . . ? Cu7 S2 C10 C9 107.2(4) . . . . ? Cu5 S2 C10 C9 -49.8(4) 2_865 . . . ? Cu2 S2 C10 C9 32.8(4) . . . . ? Cu7 S2 C10 C11 -132.2(3) . . . . ? Cu5 S2 C10 C11 70.8(3) 2_865 . . . ? Cu2 S2 C10 C11 153.4(3) . . . . ? C16 N4 C12 C13 -0.4(8) . . . . ? Cu5 N4 C12 C13 -179.4(4) . . . . ? N4 C12 C13 C14 -2.1(9) . . . . ? C12 C13 C14 C15 1.5(10) . . . . ? C13 C14 C15 C16 1.6(10) . . . . ? C12 N4 C16 C15 3.6(8) . . . . ? Cu5 N4 C16 C15 -177.6(4) . . . . ? C12 N4 C16 C17 -179.7(5) . . . . ? Cu5 N4 C16 C17 -0.9(7) . . . . ? C14 C15 C16 N4 -4.2(9) . . . . ? C14 C15 C16 C17 179.3(5) . . . . ? N4 C16 C17 C18 -80.5(5) . . . . ? C15 C16 C17 C18 96.2(6) . . . . ? C19 N2 C18 C17 64.0(4) . . . . ? C20 N2 C18 C17 -176.3(3) . . . . ? Cu3 N2 C18 C17 -56.9(4) . . . . ? C16 C17 C18 N2 161.4(4) . . . . ? C19 N2 C20 C21 -71.0(4) . . . . ? C18 N2 C20 C21 170.4(3) . . . . ? Cu3 N2 C20 C21 44.5(4) . . . . ? N2 C20 C21 C22 -176.2(3) . . . . ? N2 C20 C21 S3 -53.9(4) . . . . ? Cu6 S3 C21 C20 107.3(3) . . . . ? Cu7 S3 C21 C20 -49.0(3) 2_865 . . . ? Cu3 S3 C21 C20 32.2(3) . . . . ? Cu6 S3 C21 C22 -130.1(3) . . . . ? Cu7 S3 C21 C22 73.5(3) 2_865 . . . ? Cu3 S3 C21 C22 154.7(3) . . . . ? C27 N6 C23 C24 -2.0(7) . . . . ? Cu7 N6 C23 C24 175.4(4) . . . . ? N6 C23 C24 C25 1.4(7) . . . . ? C23 C24 C25 C26 0.4(8) . . . . ? C24 C25 C26 C27 -1.5(8) . . . . ? C23 N6 C27 C26 0.8(7) . . . . ? Cu7 N6 C27 C26 -176.3(4) . . . . ? C23 N6 C27 C28 174.4(4) . . . . ? Cu7 N6 C27 C28 -2.7(6) . . . . ? C25 C26 C27 N6 0.9(8) . . . . ? C25 C26 C27 C28 -172.4(5) . . . . ? N6 C27 C28 C29 -82.4(5) . . . . ? C26 C27 C28 C29 91.2(5) . . . . ? C31 N3 C29 C28 -172.2(4) . . . . ? C30 N3 C29 C28 67.6(5) . . . . ? Cu4 N3 C29 C28 -51.1(5) . . . . ? C27 C28 C29 N3 159.1(4) . . . . ? C29 N3 C31 C33 167.4(4) . . . . ? C30 N3 C31 C33 -72.9(5) . . . . ? Cu4 N3 C31 C33 40.7(5) . . . . ? N3 C31 C33 C34 -172.5(4) . . . . ? N3 C31 C33 S4 -52.0(5) . . . . ? Cu5 S4 C33 C31 107.1(3) . . . . ? Cu4 S4 C33 C31 32.9(3) . . . . ? Cu6 S4 C33 C31 -57.9(4) 2_865 . . . ? Cu5 S4 C33 C34 -132.1(3) . . . . ? Cu4 S4 C33 C34 153.7(3) . . . . ? Cu6 S4 C33 C34 63.0(4) 2_865 . . . ? C39 N11 C35 C36 -2.7(6) . . . . ? Cu13 N11 C35 C36 161.9(4) . . . . ? N11 C35 C36 C37 -1.6(7) . . . . ? C35 C36 C37 C38 4.1(7) . . . . ? C36 C37 C38 C39 -2.3(7) . . . . ? C35 N11 C39 C38 4.6(6) . . . . ? Cu13 N11 C39 C38 -158.6(3) . . . . ? C35 N11 C39 C40 -178.4(3) . . . . ? Cu13 N11 C39 C40 18.4(5) . . . . ? C37 C38 C39 N11 -2.1(6) . . . . ? C37 C38 C39 C40 -179.0(4) . . . . ? N11 C39 C40 C41 65.5(4) . . . . ? C38 C39 C40 C41 -117.4(4) . . . . ? C42 N7 C41 C40 -66.0(4) . . . . ? C43 N7 C41 C40 173.5(3) . . . . ? Cu9 N7 C41 C40 54.5(4) . . . . ? C39 C40 C41 N7 -162.0(3) . . . . ? C42 N7 C43 C44 72.7(4) . . . . ? C41 N7 C43 C44 -167.2(3) . . . . ? Cu9 N7 C43 C44 -42.6(4) . . . . ? N7 C43 C44 C45 174.6(4) . . . . ? N7 C43 C44 S9 52.8(4) . . . . ? Cu14 S9 C44 C43 -106.0(3) 2_656 . . . ? Cu12 S9 C44 C43 57.7(3) . . . . ? Cu9 S9 C44 C43 -32.4(3) . . . . ? Cu14 S9 C44 C45 132.3(3) 2_656 . . . ? Cu12 S9 C44 C45 -64.0(3) . . . . ? Cu9 S9 C44 C45 -154.1(3) . . . . ? C50 N12 C46 C47 0.7(7) . . . . ? Cu14 N12 C46 C47 -178.4(4) . . . . ? N12 C46 C47 C48 0.1(9) . . . . ? C46 C47 C48 C49 -0.8(10) . . . . ? C47 C48 C49 C50 0.7(10) . . . . ? C46 N12 C50 C49 -0.8(7) . . . . ? Cu14 N12 C50 C49 178.2(4) . . . . ? C46 N12 C50 C51 176.3(4) . . . . ? Cu14 N12 C50 C51 -4.7(5) . . . . ? C48 C49 C50 N12 0.1(8) . . . . ? C48 C49 C50 C51 -176.8(5) . . . . ? N12 C50 C51 C52 -79.9(5) . . . . ? C49 C50 C51 C52 97.2(5) . . . . ? C54 N8 C52 C51 -177.0(3) . . . . ? C53 N8 C52 C51 62.0(4) . . . . ? Cu10 N8 C52 C51 -56.7(4) . . . . ? C50 C51 C52 N8 160.4(3) . . . . ? C52 N8 C54 C55 170.9(3) . . . . ? C53 N8 C54 C55 -69.1(5) . . . . ? Cu10 N8 C54 C55 42.9(4) . . . . ? N8 C54 C55 C56 -177.1(4) . . . . ? N8 C54 C55 S10 -54.0(4) . . . . ? Cu12 S10 C55 C54 106.2(3) . . . . ? Cu13 S10 C55 C54 -49.1(3) . . . . ? Cu10 S10 C55 C54 32.9(3) . . . . ? Cu12 S10 C55 C56 -129.6(3) . . . . ? Cu13 S10 C55 C56 75.1(3) . . . . ? Cu10 S10 C55 C56 157.0(3) . . . . ? C61 N10 C57 C58 0.6(7) . . . . ? Cu12 N10 C57 C58 -171.9(5) . . . . ? N10 C57 C58 C59 1.1(9) . . . . ? C57 C58 C59 C60 -1.0(9) . . . . ? C58 C59 C60 C61 -0.7(8) . . . . ? C57 N10 C61 C60 -2.4(7) . . . . ? Cu12 N10 C61 C60 169.2(3) . . . . ? C57 N10 C61 C62 178.2(4) . . . . ? Cu12 N10 C61 C62 -10.2(5) . . . . ? C59 C60 C61 N10 2.5(7) . . . . ? C59 C60 C61 C62 -178.1(5) . . . . ? N10 C61 C62 C63 -72.2(5) . . . . ? C60 C61 C62 C63 108.4(5) . . . . ? C64 N9 C63 C62 61.0(4) . . . . ? C65 N9 C63 C62 -178.5(3) . . . . ? Cu11 N9 C63 C62 -57.4(3) . . . . ? C61 C62 C63 N9 164.3(3) . . . . ? C63 N9 C65 C67 170.4(3) . . . . ? C64 N9 C65 C67 -68.8(4) . . . . ? Cu11 N9 C65 C67 44.1(3) . . . . ? N9 C65 C67 C68 -177.0(3) . . . . ? N9 C65 C67 S11 -54.3(4) . . . . ? Cu11 S11 C67 C68 156.7(3) . . . . ? Cu13 S11 C67 C68 -125.7(3) 2_656 . . . ? Cu14 S11 C67 C68 75.6(3) 2_656 . . . ? Cu11 S11 C67 C65 33.5(3) . . . . ? Cu13 S11 C67 C65 111.1(3) 2_656 . . . ? Cu14 S11 C67 C65 -47.6(3) 2_656 . . . ? O7' Cl2' O5' O8 121.4(12) . . . . ? O6 Cl2' O5' O8 -109.1(15) . . . . ? O8 Cl2 O6 Cl2' -67.3(11) . . . . ? O7 Cl2 O6 Cl2' 52.3(12) . . . . ? O5 Cl2 O6 Cl2' 174.9(11) . . . . ? O5' Cl2' O6 Cl2 170(2) . . . . ? O8 Cl2' O6 Cl2 71.8(9) . . . . ? O7' Cl2' O6 Cl2 -62.0(13) . . . . ? O5' Cl2' O8 Cl2 164.0(16) . . . . ? O7' Cl2' O8 Cl2 63.2(15) . . . . ? O6 Cl2' O8 Cl2 -63.0(9) . . . . ? O7' Cl2' O8 O5' -100.8(18) . . . . ? O6 Cl2' O8 O5' 133.0(13) . . . . ? O7 Cl2 O8 Cl2' -36.7(11) . . . . ? O6 Cl2 O8 Cl2' 78.0(11) . . . . ? O5 Cl2 O8 Cl2' -161.0(11) . . . . ? O7 Cl2 O8 O5' -24.5(9) . . . . ? O6 Cl2 O8 O5' 90.2(8) . . . . ? O5 Cl2 O8 O5' -148.8(7) . . . . ? Cl2' O5' O8 Cl2 -7.9(8) . . . . ? O12' Cl3 O9 O10' -110(3) . . . . ? O10 Cl3 O9 O10' -157.9(19) . . . . ? O12 Cl3 O9 O10' -35.8(19) . . . . ? O11 Cl3 O9 O10' 85.7(18) . . . . ? O12' Cl3 O10' O9 108.8(14) . . . . ? O10 Cl3 O10' O9 90(5) . . . . ? O12 Cl3 O10' O9 139.5(18) . . . . ? O11 Cl3 O10' O9 -112.5(6) . . . . ? _diffrn_measured_fraction_theta_max 0.997 _diffrn_reflns_theta_full 27.56 _diffrn_measured_fraction_theta_full 0.997 _refine_diff_density_max 1.245 _refine_diff_density_min -0.951 _refine_diff_density_rms 0.121 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist -16.00 16.00 18.00 0.0431 -2.00 1.00 -31.00 0.1041 11.00 8.00 7.00 0.1085 2.00 -2.00 31.00 0.1098 -11.00 -8.00 -7.00 0.1002 16.00 -15.00 -20.00 0.0340 17.00 -17.00 -16.00 0.0309 -17.00 16.00 17.00 0.0387 -8.00 20.00 -11.00 0.1734 9.00 10.00 -24.00 0.1948 _audit_creation_date ; 'Tue Jul 26 17:32:03 2005' ; _audit_creation_method_reference ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_data_collection_reference ; CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_cell_refinment_reference ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _computing_data_reduction_reference ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) ; _cell_measurement_theta_min 1.78 _cell_measurement_theta_max 31.20 _cell_measurement_resolution_max 0.69 _cell_measurement_reflns_used 22031 _cell_measurement_temperature 110 _exptl_crystal_size_max 0.19480 _exptl_crystal_size_mid 0.09376 _exptl_crystal_size_min 0.03092 _exptl_absorpt_coefficient_mu 3.31138 _exptl_absorpt_correction_T_min 0.45071 _exptl_absorpt_correction_T_max 0.80968 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details ; CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta (release 01-04-2005 CrysAlis171 .NET) (compiled Apr 1 2005,17:53:34) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. ; _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'Enhance (Mo) X-ray Source' _diffrn_radiation_monochromator graphite _diffrn_detector_area_resol_mean 15.9890 _diffrn_orient_matrix_UB_11 0.0284083619 _diffrn_orient_matrix_UB_12 -0.0122059249 _diffrn_orient_matrix_UB_13 -0.0280600174 _diffrn_orient_matrix_UB_21 -0.0477581587 _diffrn_orient_matrix_UB_22 0.0285213044 _diffrn_orient_matrix_UB_23 -0.0119265354 _diffrn_orient_matrix_UB_31 0.0099352425 _diffrn_orient_matrix_UB_32 0.0420221828 _diffrn_orient_matrix_UB_33 -0.0057219871 _diffrn_measurement_details 'see scan set' loop_ _diffrn_scan_number _diffrn_scan_type _diffrn_scan_start _diffrn_scan_end _diffrn_scan_width _diffrn_scan_exptime _diffrn_scan_omega _diffrn_scan_theta _diffrn_scan_kappa _diffrn_scan_phi _diffrn_scan_omega1 _diffrn_scan_theta1 _diffrn_scan_frames 1 omega -70.80 37.20 1.00 20.00 - -35.00 81.00 0.00 0.00 0.00 108 2 omega 4.50 106.50 1.00 20.00 - 35.00 71.00 120.00 0.00 0.00 102 3 omega 4.50 106.50 1.00 20.00 - 35.00 71.00 240.00 0.00 0.00 102 4 omega -38.65 74.35 1.00 20.00 - 35.00 -89.00 0.00 0.00 0.00 113 5 omega -81.47 22.53 1.00 20.00 - -35.00 101.00 180.00 0.00 0.00 104 6 omega -105.57 -10.57 1.00 20.00 - -35.00 -59.00 240.00 0.00 0.00 95 7 phi 180.00 320.00 1.00 20.00 0.00 -35.00 -29.00 - 0.00 0.00 140 _diffrn_measurement_method ' omega phi scans' # #loop_ #_platon_squeeze_void_nr #_platon_squeeze_void_average_x #_platon_squeeze_void_average_y #_platon_squeeze_void_average_z #_platon_squeeze_void_volume #_platon_squeeze_void_count_electrons #1 0.000 0.375 0.762 10.3 0.0 #2 0.000 0.625 0.237 10.3 0.3 #3 0.500 1.000 1.000 213.9 -2.0 #_platon_squeeze_details #; #? #; #_JHU_identifying_number 'x0098-1' #_JHU_xray_labbook '101' #_JHU_crystalization_labbook '' #_JHU_crystalization_solvent 'Acetonitrile, Dimethylformamide' #_JHU_crystalization_method 'Evaporation' #_diffrn_source_power '2' #_diffrn_source_voltage '50' #_diffrn_source_current '40' #_diffrn_measurement_device 'Kappa' #_diffrn_measurement_device_type 'Xcalibur3' #_diffrn_ambient_temperature 110 #_JHU_diffraction_detector_distance '50' #_JHU_quality_factor '2'