# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_11mk2911_115k_0m _audit_creation_method SHELXL-97 _chemical_name_systematic ? _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H30 Cu4 I4 S3' _chemical_formula_sum 'C12 H30 Cu4 I4 S3' _chemical_formula_weight 1032.30 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 21/c' _symmetry_space_group_name_hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.2852(7) _cell_length_b 11.1485(6) _cell_length_c 21.5737(8) _cell_angle_alpha 90.00 _cell_angle_beta 129.284(2) _cell_angle_gamma 90.00 _cell_volume 2659.4(2) _cell_formula_units_Z 4 _cell_measurement_temperature 115(2) _cell_measurement_reflns_used 9988 _cell_measurement_theta_min 3.0482 _cell_measurement_theta_max 41.5891 _exptl_crystal_description Prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.37 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.578 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1912 _exptl_absorpt_coefficient_mu 8.031 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction ; _exptl_absorpt_correction_T_max 0.748 _exptl_absorpt_correction_T_min 0.344 _exptl_absorpt_sadabs_Rint_before 0.116 _exptl_absorpt_sadabs_Rint_after 0.062 _exptl_absorpt_sadabs_max_resol 0.100 _exptl_absorpt_sadabs_threshold 1.500 _exptl_absorpt_sadabs_restraint_esd 0.005 _exptl_absorpt_sadabs_lambda/2_factor 0.002 _exptl_absorpt_sadabs_max_odd_harmonic 3 _exptl_absorpt_sadabs_max_even_harmonic 6 _exptl_absorpt_sadabs_input_reflns 116307 _exptl_absorpt_sadabs_corrected_reflns 116051 _exptl_special_details ? _diffrn_ambient_temperature 115(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 'Bruker APEX-II' _diffrn_measurement_method '\f or \w oscillation scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 113827 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_sigmaI/netI 0.0467 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.84 _diffrn_reflns_theta_max 42.66 _reflns_number_total 19030 _reflns_number_gt 13781 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker APEX2 software' _computing_cell_refinement 'SAINT V7.68A integration software' _computing_data_reduction 'SORTAV (Blessing, 1995)' _computing_structure_solution 'SIR92 (Altomare et al., 1993)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'ORTEP3 (Farrugia,1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0494P)^2^+6.7074P] 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 noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 19030 _refine_ls_number_parameters 214 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0719 _refine_ls_R_factor_gt 0.0412 _refine_ls_wR_factor_ref 0.1150 _refine_ls_wR_factor_gt 0.0957 _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_restrained_S_all 1.078 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C -0.0002(4) -0.7351(4) -0.6079(3) 0.0290(8) Uani 1 1 d . . . H1A H -0.0643 -0.7441 -0.6658 0.043 Uiso 1 1 calc R . . H1B H 0.0144 -0.8124 -0.5815 0.043 Uiso 1 1 calc R . . H1C H 0.0742 -0.7080 -0.5970 0.043 Uiso 1 1 calc R . . C2 C -0.0970(3) -0.5042(3) -0.6401(2) 0.0194(5) Uani 1 1 d . . . H2A H -0.1609 -0.5351 -0.6948 0.023 Uiso 1 1 calc R . . H2B H -0.1341 -0.4418 -0.6291 0.023 Uiso 1 1 calc R . . C3 C 0.0000(4) -0.4466(4) -0.6384(3) 0.0280(8) Uani 1 1 d . . . H3A H 0.0355 -0.5077 -0.6515 0.034 Uiso 1 1 calc R . . H3B H 0.0652 -0.4169 -0.5836 0.034 Uiso 1 1 calc R . . C4 C -0.0477(4) -0.3432(4) -0.6969(3) 0.0297(8) Uani 1 1 d . . . H4A H -0.1115 -0.3723 -0.7514 0.045 Uiso 1 1 calc R . . H4B H 0.0183 -0.3091 -0.6939 0.045 Uiso 1 1 calc R . . H4C H -0.0808 -0.2814 -0.6833 0.045 Uiso 1 1 calc R . . C5 C -0.8858(4) -0.5088(4) -0.7523(3) 0.0269(7) Uani 1 1 d . . . H5A H -0.8890 -0.5844 -0.7305 0.040 Uiso 1 1 calc R . . H5B H -0.9671 -0.4741 -0.7888 0.040 Uiso 1 1 calc R . . H5C H -0.8316 -0.4526 -0.7084 0.040 Uiso 1 1 calc R . . C6 C -0.8388(3) -0.5325(3) -0.7978(2) 0.0170(5) Uani 1 1 d . . . H6A H -0.8375 -0.4563 -0.8209 0.020 Uiso 1 1 calc R . . H6B H -0.8943 -0.5884 -0.8426 0.020 Uiso 1 1 calc R . . C7 C -0.7120(3) -0.5860(3) -0.74354(18) 0.0145(4) Uani 1 1 d . . . H7A H -0.7161 -0.6667 -0.7262 0.017 Uiso 1 1 calc R . . H7B H -0.6600 -0.5354 -0.6950 0.017 Uiso 1 1 calc R . . C8 C -0.7408(3) -0.7027(3) -0.8704(2) 0.0195(5) Uani 1 1 d . . . H8A H -0.7421 -0.7790 -0.8484 0.029 Uiso 1 1 calc R . . H8B H -0.7111 -0.7160 -0.9002 0.029 Uiso 1 1 calc R . . H8C H -0.8228 -0.6695 -0.9064 0.029 Uiso 1 1 calc R . . C9 C -0.6808(4) -0.7088(5) -0.5527(3) 0.0362(10) Uani 1 1 d . . . H9A H -0.7165 -0.7592 -0.6000 0.054 Uiso 1 1 calc R . . H9B H -0.7234 -0.6318 -0.5690 0.054 Uiso 1 1 calc R . . H9C H -0.6883 -0.7493 -0.5156 0.054 Uiso 1 1 calc R . . C10 C -0.5488(4) -0.6876(4) -0.5116(3) 0.0278(7) Uani 1 1 d . . . H10A H -0.5170 -0.6250 -0.4701 0.033 Uiso 1 1 calc R . . H10B H -0.5409 -0.6578 -0.5513 0.033 Uiso 1 1 calc R . . C11 C -0.4738(3) -0.8013(4) -0.4728(2) 0.0216(6) Uani 1 1 d . . . H11A H -0.5105 -0.8666 -0.5129 0.026 Uiso 1 1 calc R . . H11B H -0.4740 -0.8262 -0.4288 0.026 Uiso 1 1 calc R . . C12 C -0.2578(5) -0.9213(5) -0.3875(3) 0.0376(11) Uani 1 1 d . . . H12A H -0.2683 -0.9356 -0.3474 0.056 Uiso 1 1 calc R . . H12B H -0.1715 -0.9227 -0.3616 0.056 Uiso 1 1 calc R . . H12C H -0.2998 -0.9841 -0.4286 0.056 Uiso 1 1 calc R . . Cu1 Cu -0.46338(3) -0.69899(4) -0.69633(2) 0.01454(6) Uani 1 1 d . . . Cu2 Cu -0.34868(3) -0.91102(3) -0.66043(2) 0.01357(6) Uani 1 1 d . . . Cu3 Cu -0.33113(4) -0.77431(4) -0.54488(2) 0.01667(7) Uani 1 1 d . . . Cu4 Cu -0.22195(4) -0.70288(4) -0.60322(3) 0.01730(7) Uani 1 1 d . . . I1 I -0.333315(18) -0.541039(17) -0.579780(12) 0.01623(4) Uani 1 1 d . . . I2 I -0.142883(17) -0.899906(18) -0.509978(11) 0.01587(4) Uani 1 1 d . . . I3 I -0.365173(17) -0.757825(17) -0.762111(11) 0.01389(4) Uani 1 1 d . . . I4 I -0.536410(17) -0.894577(16) -0.663293(11) 0.01298(3) Uani 1 1 d . . . S1 S -0.04591(7) -0.62572(8) -0.56973(5) 0.01783(13) Uani 1 1 d . . . S2 S -0.32018(8) -0.77712(9) -0.43357(5) 0.02006(14) Uani 1 1 d . . . S3 S -0.64235(6) -0.59877(6) -0.78969(4) 0.01115(10) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0240(16) 0.0230(15) 0.049(2) -0.0010(15) 0.0270(18) 0.0005(12) C2 0.0146(12) 0.0208(13) 0.0223(14) 0.0019(11) 0.0114(11) 0.0026(10) C3 0.0209(15) 0.0321(18) 0.0330(19) 0.0089(15) 0.0179(15) 0.0014(13) C4 0.034(2) 0.0238(16) 0.040(2) 0.0055(15) 0.0281(19) 0.0028(14) C5 0.0232(16) 0.0318(17) 0.0346(19) 0.0004(15) 0.0225(16) 0.0028(13) C6 0.0106(10) 0.0219(12) 0.0187(12) 0.0029(10) 0.0094(10) 0.0019(9) C7 0.0128(10) 0.0184(11) 0.0148(11) 0.0014(9) 0.0100(9) 0.0007(8) C8 0.0197(13) 0.0203(13) 0.0163(12) -0.0041(10) 0.0104(11) -0.0040(10) C9 0.0214(17) 0.056(3) 0.029(2) -0.0053(19) 0.0152(16) 0.0057(18) C10 0.0268(17) 0.0342(19) 0.0276(17) -0.0031(14) 0.0197(15) 0.0039(14) C11 0.0197(13) 0.0345(17) 0.0142(12) -0.0043(12) 0.0125(11) -0.0027(12) C12 0.032(2) 0.053(3) 0.031(2) 0.021(2) 0.0222(19) 0.0122(19) Cu1 0.01068(14) 0.01820(15) 0.01381(15) 0.00158(12) 0.00731(12) 0.00244(11) Cu2 0.01349(14) 0.01541(14) 0.01216(14) -0.00031(11) 0.00829(12) 0.00166(11) Cu3 0.01631(16) 0.02286(17) 0.01353(15) 0.00147(13) 0.01072(14) 0.00145(13) Cu4 0.01310(15) 0.02223(17) 0.01882(17) -0.00076(13) 0.01117(14) -0.00099(12) I1 0.01627(8) 0.01471(7) 0.01752(8) -0.00280(6) 0.01061(7) -0.00028(6) I2 0.01086(7) 0.02136(8) 0.00989(7) 0.00085(6) 0.00398(6) 0.00374(6) I3 0.01539(7) 0.01741(7) 0.01180(7) 0.00213(5) 0.00998(6) 0.00214(5) I4 0.01189(7) 0.01538(7) 0.01390(7) -0.00011(5) 0.00922(6) -0.00103(5) S1 0.0119(3) 0.0226(3) 0.0169(3) -0.0005(3) 0.0082(3) -0.0011(2) S2 0.0180(3) 0.0307(4) 0.0125(3) -0.0001(3) 0.0102(3) -0.0010(3) S3 0.0092(2) 0.0136(2) 0.0103(2) 0.0007(2) 0.0060(2) 0.00017(19) _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 C1 S1 1.808(4) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.507(5) . ? C2 S1 1.808(4) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.516(6) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 C6 1.523(5) . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.524(4) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 S3 1.805(3) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 S3 1.803(3) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 C10 1.510(6) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 C11 1.523(6) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 S2 1.804(4) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 S2 1.801(5) . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? Cu1 S3 2.3066(8) . ? Cu1 I3 2.6332(4) . ? Cu1 I1 2.6381(5) . ? Cu1 Cu3 2.6707(6) . ? Cu1 Cu4 2.6757(6) . ? Cu1 Cu2 2.6954(5) . ? Cu1 I4 2.7004(5) . ? Cu2 S3 2.3197(8) 2_443 ? Cu2 I4 2.6494(4) . ? Cu2 I2 2.6664(4) . ? Cu2 I3 2.6703(4) . ? Cu2 Cu4 2.7122(6) . ? Cu2 Cu3 2.7943(6) . ? Cu3 S2 2.3059(9) . ? Cu3 Cu4 2.6714(6) . ? Cu3 I2 2.6823(5) . ? Cu3 I1 2.7020(5) . ? Cu3 I4 2.7271(5) . ? Cu4 S1 2.2990(9) . ? Cu4 I1 2.6572(5) . ? Cu4 I2 2.6962(5) . ? Cu4 I3 2.7259(5) . ? S3 Cu2 2.3197(8) 2_453 ? 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 C1 H1A 109.5 . . ? S1 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? S1 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 S1 115.0(2) . . ? C3 C2 H2A 108.5 . . ? S1 C2 H2A 108.5 . . ? C3 C2 H2B 108.5 . . ? S1 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? C2 C3 C4 112.5(3) . . ? C2 C3 H3A 109.1 . . ? C4 C3 H3A 109.1 . . ? C2 C3 H3B 109.1 . . ? C4 C3 H3B 109.1 . . ? H3A C3 H3B 107.8 . . ? C3 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C3 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C6 C5 H5A 109.5 . . ? C6 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C6 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C5 C6 C7 111.5(3) . . ? C5 C6 H6A 109.3 . . ? C7 C6 H6A 109.3 . . ? C5 C6 H6B 109.3 . . ? C7 C6 H6B 109.3 . . ? H6A C6 H6B 108.0 . . ? C6 C7 S3 114.1(2) . . ? C6 C7 H7A 108.7 . . ? S3 C7 H7A 108.7 . . ? C6 C7 H7B 108.7 . . ? S3 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? S3 C8 H8A 109.5 . . ? S3 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? S3 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C10 C9 H9A 109.5 . . ? C10 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C10 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C9 C10 C11 112.0(4) . . ? C9 C10 H10A 109.2 . . ? C11 C10 H10A 109.2 . . ? C9 C10 H10B 109.2 . . ? C11 C10 H10B 109.2 . . ? H10A C10 H10B 107.9 . . ? C10 C11 S2 110.9(3) . . ? C10 C11 H11A 109.5 . . ? S2 C11 H11A 109.5 . . ? C10 C11 H11B 109.5 . . ? S2 C11 H11B 109.5 . . ? H11A C11 H11B 108.0 . . ? S2 C12 H12A 109.5 . . ? S2 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? S2 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? S3 Cu1 I3 108.92(2) . . ? S3 Cu1 I1 103.37(2) . . ? I3 Cu1 I1 112.699(16) . . ? S3 Cu1 Cu3 139.02(3) . . ? I3 Cu1 Cu3 112.050(17) . . ? I1 Cu1 Cu3 61.187(14) . . ? S3 Cu1 Cu4 148.49(3) . . ? I3 Cu1 Cu4 61.784(14) . . ? I1 Cu1 Cu4 60.004(13) . . ? Cu3 Cu1 Cu4 59.955(15) . . ? S3 Cu1 Cu2 144.26(3) . . ? I3 Cu1 Cu2 60.135(12) . . ? I1 Cu1 Cu2 112.232(17) . . ? Cu3 Cu1 Cu2 62.761(15) . . ? Cu4 Cu1 Cu2 60.658(15) . . ? S3 Cu1 I4 102.81(2) . . ? I3 Cu1 I4 111.580(15) . . ? I1 Cu1 I4 116.364(16) . . ? Cu3 Cu1 I4 61.021(13) . . ? Cu4 Cu1 I4 108.573(17) . . ? Cu2 Cu1 I4 58.812(13) . . ? S3 Cu2 I4 107.09(2) 2_443 . ? S3 Cu2 I2 107.52(2) 2_443 . ? I4 Cu2 I2 110.168(15) . . ? S3 Cu2 I3 104.23(2) 2_443 . ? I4 Cu2 I3 112.030(15) . . ? I2 Cu2 I3 115.216(16) . . ? S3 Cu2 Cu1 144.40(3) 2_443 . ? I4 Cu2 Cu1 60.688(12) . . ? I2 Cu2 Cu1 108.067(16) . . ? I3 Cu2 Cu1 58.776(13) . . ? S3 Cu2 Cu4 143.90(3) 2_443 . ? I4 Cu2 Cu4 109.000(16) . . ? I2 Cu2 Cu4 60.163(13) . . ? I3 Cu2 Cu4 60.847(13) . . ? Cu1 Cu2 Cu4 59.311(15) . . ? S3 Cu2 Cu3 148.59(3) 2_443 . ? I4 Cu2 Cu3 60.057(13) . . ? I2 Cu2 Cu3 58.783(13) . . ? I3 Cu2 Cu3 107.180(16) . . ? Cu1 Cu2 Cu3 58.188(14) . . ? Cu4 Cu2 Cu3 58.018(15) . . ? S2 Cu3 Cu1 143.84(3) . . ? S2 Cu3 Cu4 145.07(3) . . ? Cu1 Cu3 Cu4 60.114(16) . . ? S2 Cu3 I2 107.80(3) . . ? Cu1 Cu3 I2 108.328(17) . . ? Cu4 Cu3 I2 60.480(14) . . ? S2 Cu3 I1 106.53(3) . . ? Cu1 Cu3 I1 58.810(13) . . ? Cu4 Cu3 I1 59.272(14) . . ? I2 Cu3 I1 114.414(16) . . ? S2 Cu3 I4 107.01(3) . . ? Cu1 Cu3 I4 60.027(13) . . ? Cu4 Cu3 I4 107.912(18) . . ? I2 Cu3 I4 107.374(16) . . ? I1 Cu3 I4 113.350(16) . . ? S2 Cu3 Cu2 146.13(3) . . ? Cu1 Cu3 Cu2 59.052(14) . . ? Cu4 Cu3 Cu2 59.451(15) . . ? I2 Cu3 Cu2 58.227(12) . . ? I1 Cu3 Cu2 107.322(17) . . ? I4 Cu3 Cu2 57.334(13) . . ? S1 Cu4 I1 110.72(3) . . ? S1 Cu4 Cu3 144.32(3) . . ? I1 Cu4 Cu3 60.938(14) . . ? S1 Cu4 Cu1 149.70(3) . . ? I1 Cu4 Cu1 59.296(13) . . ? Cu3 Cu4 Cu1 59.931(15) . . ? S1 Cu4 I2 102.25(3) . . ? I1 Cu4 I2 115.445(17) . . ? Cu3 Cu4 I2 59.961(14) . . ? Cu1 Cu4 I2 107.772(17) . . ? S1 Cu4 Cu2 138.19(3) . . ? I1 Cu4 Cu2 111.097(17) . . ? Cu3 Cu4 Cu2 62.531(15) . . ? Cu1 Cu4 Cu2 60.032(15) . . ? I2 Cu4 Cu2 59.076(13) . . ? S1 Cu4 I3 106.26(3) . . ? I1 Cu4 I3 109.194(16) . . ? Cu3 Cu4 I3 109.160(18) . . ? Cu1 Cu4 I3 58.342(13) . . ? I2 Cu4 I3 112.423(16) . . ? Cu2 Cu4 I3 58.816(13) . . ? Cu1 I1 Cu4 60.700(13) . . ? Cu1 I1 Cu3 60.003(13) . . ? Cu4 I1 Cu3 59.789(14) . . ? Cu2 I2 Cu3 62.990(13) . . ? Cu2 I2 Cu4 60.761(13) . . ? Cu3 I2 Cu4 59.560(13) . . ? Cu1 I3 Cu2 61.088(13) . . ? Cu1 I3 Cu4 59.874(13) . . ? Cu2 I3 Cu4 60.337(13) . . ? Cu2 I4 Cu1 60.499(12) . . ? Cu2 I4 Cu3 62.610(13) . . ? Cu1 I4 Cu3 58.952(13) . . ? C2 S1 C1 101.13(19) . . ? C2 S1 Cu4 103.69(11) . . ? C1 S1 Cu4 104.07(13) . . ? C12 S2 C11 98.9(2) . . ? C12 S2 Cu3 105.67(17) . . ? C11 S2 Cu3 104.71(11) . . ? C8 S3 C7 102.58(16) . . ? C8 S3 Cu1 106.72(12) . . ? C7 S3 Cu1 104.48(10) . . ? C8 S3 Cu2 110.59(12) . 2_453 ? C7 S3 Cu2 107.27(10) . 2_453 ? Cu1 S3 Cu2 123.18(3) . 2_453 ? 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 C2 C3 C4 -178.3(3) . . . . ? C5 C6 C7 S3 -172.5(2) . . . . ? C9 C10 C11 S2 173.9(3) . . . . ? S3 Cu1 Cu2 S3 11.58(8) . . . 2_443 ? I3 Cu1 Cu2 S3 -69.34(4) . . . 2_443 ? I1 Cu1 Cu2 S3 -173.58(4) . . . 2_443 ? Cu3 Cu1 Cu2 S3 149.17(5) . . . 2_443 ? Cu4 Cu1 Cu2 S3 -141.72(5) . . . 2_443 ? I4 Cu1 Cu2 S3 78.16(4) . . . 2_443 ? S3 Cu1 Cu2 I4 -66.58(4) . . . . ? I3 Cu1 Cu2 I4 -147.497(15) . . . . ? I1 Cu1 Cu2 I4 108.262(18) . . . . ? Cu3 Cu1 Cu2 I4 71.013(14) . . . . ? Cu4 Cu1 Cu2 I4 140.121(17) . . . . ? S3 Cu1 Cu2 I2 -170.04(4) . . . . ? I3 Cu1 Cu2 I2 109.044(17) . . . . ? I1 Cu1 Cu2 I2 4.80(2) . . . . ? Cu3 Cu1 Cu2 I2 -32.446(16) . . . . ? Cu4 Cu1 Cu2 I2 36.661(16) . . . . ? I4 Cu1 Cu2 I2 -103.459(16) . . . . ? S3 Cu1 Cu2 I3 80.92(4) . . . . ? I1 Cu1 Cu2 I3 -104.242(18) . . . . ? Cu3 Cu1 Cu2 I3 -141.490(17) . . . . ? Cu4 Cu1 Cu2 I3 -72.383(15) . . . . ? I4 Cu1 Cu2 I3 147.497(15) . . . . ? S3 Cu1 Cu2 Cu4 153.30(5) . . . . ? I3 Cu1 Cu2 Cu4 72.383(15) . . . . ? I1 Cu1 Cu2 Cu4 -31.859(17) . . . . ? Cu3 Cu1 Cu2 Cu4 -69.107(17) . . . . ? I4 Cu1 Cu2 Cu4 -140.121(17) . . . . ? S3 Cu1 Cu2 Cu3 -137.59(5) . . . . ? I3 Cu1 Cu2 Cu3 141.490(17) . . . . ? I1 Cu1 Cu2 Cu3 37.248(17) . . . . ? Cu4 Cu1 Cu2 Cu3 69.107(17) . . . . ? I4 Cu1 Cu2 Cu3 -71.013(14) . . . . ? S3 Cu1 Cu3 S2 -2.02(7) . . . . ? I3 Cu1 Cu3 S2 179.27(5) . . . . ? I1 Cu1 Cu3 S2 74.65(5) . . . . ? Cu4 Cu1 Cu3 S2 144.71(6) . . . . ? Cu2 Cu1 Cu3 S2 -145.10(5) . . . . ? I4 Cu1 Cu3 S2 -77.48(5) . . . . ? S3 Cu1 Cu3 Cu4 -146.73(4) . . . . ? I3 Cu1 Cu3 Cu4 34.556(18) . . . . ? I1 Cu1 Cu3 Cu4 -70.063(15) . . . . ? Cu2 Cu1 Cu3 Cu4 70.188(16) . . . . ? I4 Cu1 Cu3 Cu4 137.812(18) . . . . ? S3 Cu1 Cu3 I2 175.37(3) . . . . ? I3 Cu1 Cu3 I2 -3.35(2) . . . . ? I1 Cu1 Cu3 I2 -107.965(18) . . . . ? Cu4 Cu1 Cu3 I2 -37.903(17) . . . . ? Cu2 Cu1 Cu3 I2 32.285(16) . . . . ? I4 Cu1 Cu3 I2 99.909(17) . . . . ? S3 Cu1 Cu3 I1 -76.66(4) . . . . ? I3 Cu1 Cu3 I1 104.618(18) . . . . ? Cu4 Cu1 Cu3 I1 70.063(15) . . . . ? Cu2 Cu1 Cu3 I1 140.250(17) . . . . ? I4 Cu1 Cu3 I1 -152.126(15) . . . . ? S3 Cu1 Cu3 I4 75.46(4) . . . . ? I3 Cu1 Cu3 I4 -103.256(18) . . . . ? I1 Cu1 Cu3 I4 152.126(15) . . . . ? Cu4 Cu1 Cu3 I4 -137.812(18) . . . . ? Cu2 Cu1 Cu3 I4 -67.624(14) . . . . ? S3 Cu1 Cu3 Cu2 143.09(4) . . . . ? I3 Cu1 Cu3 Cu2 -35.632(16) . . . . ? I1 Cu1 Cu3 Cu2 -140.250(17) . . . . ? Cu4 Cu1 Cu3 Cu2 -70.188(16) . . . . ? I4 Cu1 Cu3 Cu2 67.624(14) . . . . ? S3 Cu2 Cu3 S2 -2.36(8) 2_443 . . . ? I4 Cu2 Cu3 S2 70.63(5) . . . . ? I2 Cu2 Cu3 S2 -73.89(5) . . . . ? I3 Cu2 Cu3 S2 176.59(5) . . . . ? Cu1 Cu2 Cu3 S2 142.72(5) . . . . ? Cu4 Cu2 Cu3 S2 -145.99(5) . . . . ? S3 Cu2 Cu3 Cu1 -145.08(5) 2_443 . . . ? I4 Cu2 Cu3 Cu1 -72.090(14) . . . . ? I2 Cu2 Cu3 Cu1 143.387(18) . . . . ? I3 Cu2 Cu3 Cu1 33.871(15) . . . . ? Cu4 Cu2 Cu3 Cu1 71.293(17) . . . . ? S3 Cu2 Cu3 Cu4 143.63(5) 2_443 . . . ? I4 Cu2 Cu3 Cu4 -143.383(18) . . . . ? I2 Cu2 Cu3 Cu4 72.094(15) . . . . ? I3 Cu2 Cu3 Cu4 -37.422(16) . . . . ? Cu1 Cu2 Cu3 Cu4 -71.293(17) . . . . ? S3 Cu2 Cu3 I2 71.53(5) 2_443 . . . ? I4 Cu2 Cu3 I2 144.523(16) . . . . ? I3 Cu2 Cu3 I2 -109.516(16) . . . . ? Cu1 Cu2 Cu3 I2 -143.387(18) . . . . ? Cu4 Cu2 Cu3 I2 -72.094(15) . . . . ? S3 Cu2 Cu3 I1 179.96(4) 2_443 . . . ? I4 Cu2 Cu3 I1 -107.050(16) . . . . ? I2 Cu2 Cu3 I1 108.427(17) . . . . ? I3 Cu2 Cu3 I1 -1.09(2) . . . . ? Cu1 Cu2 Cu3 I1 -34.959(15) . . . . ? Cu4 Cu2 Cu3 I1 36.333(16) . . . . ? S3 Cu2 Cu3 I4 -72.99(5) 2_443 . . . ? I2 Cu2 Cu3 I4 -144.523(16) . . . . ? I3 Cu2 Cu3 I4 105.961(16) . . . . ? Cu1 Cu2 Cu3 I4 72.090(14) . . . . ? Cu4 Cu2 Cu3 I4 143.383(18) . . . . ? S2 Cu3 Cu4 S1 11.26(8) . . . . ? Cu1 Cu3 Cu4 S1 154.72(5) . . . . ? I2 Cu3 Cu4 S1 -67.36(5) . . . . ? I1 Cu3 Cu4 S1 85.41(5) . . . . ? I4 Cu3 Cu4 S1 -167.59(5) . . . . ? Cu2 Cu3 Cu4 S1 -135.74(5) . . . . ? S2 Cu3 Cu4 I1 -74.14(5) . . . . ? Cu1 Cu3 Cu4 I1 69.314(14) . . . . ? I2 Cu3 Cu4 I1 -152.766(16) . . . . ? I4 Cu3 Cu4 I1 107.004(17) . . . . ? Cu2 Cu3 Cu4 I1 138.854(17) . . . . ? S2 Cu3 Cu4 Cu1 -143.46(6) . . . . ? I2 Cu3 Cu4 Cu1 137.921(18) . . . . ? I1 Cu3 Cu4 Cu1 -69.314(14) . . . . ? I4 Cu3 Cu4 Cu1 37.690(16) . . . . ? Cu2 Cu3 Cu4 Cu1 69.540(16) . . . . ? S2 Cu3 Cu4 I2 78.62(5) . . . . ? Cu1 Cu3 Cu4 I2 -137.921(18) . . . . ? I1 Cu3 Cu4 I2 152.766(16) . . . . ? I4 Cu3 Cu4 I2 -100.231(17) . . . . ? Cu2 Cu3 Cu4 I2 -68.381(14) . . . . ? S2 Cu3 Cu4 Cu2 147.00(6) . . . . ? Cu1 Cu3 Cu4 Cu2 -69.540(16) . . . . ? I2 Cu3 Cu4 Cu2 68.381(14) . . . . ? I1 Cu3 Cu4 Cu2 -138.854(17) . . . . ? I4 Cu3 Cu4 Cu2 -31.850(16) . . . . ? S2 Cu3 Cu4 I3 -175.98(5) . . . . ? Cu1 Cu3 Cu4 I3 -32.521(16) . . . . ? I2 Cu3 Cu4 I3 105.399(18) . . . . ? I1 Cu3 Cu4 I3 -101.835(17) . . . . ? I4 Cu3 Cu4 I3 5.17(2) . . . . ? Cu2 Cu3 Cu4 I3 37.018(15) . . . . ? S3 Cu1 Cu4 S1 -13.92(9) . . . . ? I3 Cu1 Cu4 S1 66.21(6) . . . . ? I1 Cu1 Cu4 S1 -78.41(6) . . . . ? Cu3 Cu1 Cu4 S1 -150.41(6) . . . . ? Cu2 Cu1 Cu4 S1 135.93(6) . . . . ? I4 Cu1 Cu4 S1 171.29(5) . . . . ? S3 Cu1 Cu4 I1 64.49(5) . . . . ? I3 Cu1 Cu4 I1 144.626(16) . . . . ? Cu3 Cu1 Cu4 I1 -72.002(15) . . . . ? Cu2 Cu1 Cu4 I1 -145.657(18) . . . . ? I4 Cu1 Cu4 I1 -110.301(17) . . . . ? S3 Cu1 Cu4 Cu3 136.49(5) . . . . ? I3 Cu1 Cu4 Cu3 -143.372(18) . . . . ? I1 Cu1 Cu4 Cu3 72.002(15) . . . . ? Cu2 Cu1 Cu4 Cu3 -73.655(17) . . . . ? I4 Cu1 Cu4 Cu3 -38.299(16) . . . . ? S3 Cu1 Cu4 I2 174.02(5) . . . . ? I3 Cu1 Cu4 I2 -105.839(17) . . . . ? I1 Cu1 Cu4 I2 109.535(18) . . . . ? Cu3 Cu1 Cu4 I2 37.533(16) . . . . ? Cu2 Cu1 Cu4 I2 -36.121(16) . . . . ? I4 Cu1 Cu4 I2 -0.77(2) . . . . ? S3 Cu1 Cu4 Cu2 -149.86(5) . . . . ? I3 Cu1 Cu4 Cu2 -69.718(13) . . . . ? I1 Cu1 Cu4 Cu2 145.657(18) . . . . ? Cu3 Cu1 Cu4 Cu2 73.655(17) . . . . ? I4 Cu1 Cu4 Cu2 35.355(15) . . . . ? S3 Cu1 Cu4 I3 -80.14(5) . . . . ? I1 Cu1 Cu4 I3 -144.626(16) . . . . ? Cu3 Cu1 Cu4 I3 143.372(18) . . . . ? Cu2 Cu1 Cu4 I3 69.718(13) . . . . ? I4 Cu1 Cu4 I3 105.073(17) . . . . ? S3 Cu2 Cu4 S1 -5.99(7) 2_443 . . . ? I4 Cu2 Cu4 S1 175.51(4) . . . . ? I2 Cu2 Cu4 S1 72.63(4) . . . . ? I3 Cu2 Cu4 S1 -79.30(4) . . . . ? Cu1 Cu2 Cu4 S1 -148.24(5) . . . . ? Cu3 Cu2 Cu4 S1 142.37(5) . . . . ? S3 Cu2 Cu4 I1 173.58(4) 2_443 . . . ? I4 Cu2 Cu4 I1 -4.92(2) . . . . ? I2 Cu2 Cu4 I1 -107.800(18) . . . . ? I3 Cu2 Cu4 I1 100.276(18) . . . . ? Cu1 Cu2 Cu4 I1 31.327(16) . . . . ? Cu3 Cu2 Cu4 I1 -38.059(16) . . . . ? S3 Cu2 Cu4 Cu3 -148.36(4) 2_443 . . . ? I4 Cu2 Cu4 Cu3 33.136(16) . . . . ? I2 Cu2 Cu4 Cu3 -69.742(14) . . . . ? I3 Cu2 Cu4 Cu3 138.335(17) . . . . ? Cu1 Cu2 Cu4 Cu3 69.385(16) . . . . ? S3 Cu2 Cu4 Cu1 142.26(4) 2_443 . . . ? I4 Cu2 Cu4 Cu1 -36.249(16) . . . . ? I2 Cu2 Cu4 Cu1 -139.127(17) . . . . ? I3 Cu2 Cu4 Cu1 68.950(14) . . . . ? Cu3 Cu2 Cu4 Cu1 -69.385(16) . . . . ? S3 Cu2 Cu4 I2 -78.61(4) 2_443 . . . ? I4 Cu2 Cu4 I2 102.878(16) . . . . ? I3 Cu2 Cu4 I2 -151.923(15) . . . . ? Cu1 Cu2 Cu4 I2 139.127(17) . . . . ? Cu3 Cu2 Cu4 I2 69.742(14) . . . . ? S3 Cu2 Cu4 I3 73.31(4) 2_443 . . . ? I4 Cu2 Cu4 I3 -105.199(16) . . . . ? I2 Cu2 Cu4 I3 151.923(15) . . . . ? Cu1 Cu2 Cu4 I3 -68.950(14) . . . . ? Cu3 Cu2 Cu4 I3 -138.335(17) . . . . ? S3 Cu1 I1 Cu4 -151.00(3) . . . . ? I3 Cu1 I1 Cu4 -33.570(15) . . . . ? Cu3 Cu1 I1 Cu4 69.984(16) . . . . ? Cu2 Cu1 I1 Cu4 32.091(17) . . . . ? I4 Cu1 I1 Cu4 97.144(19) . . . . ? S3 Cu1 I1 Cu3 139.01(3) . . . . ? I3 Cu1 I1 Cu3 -103.554(18) . . . . ? Cu4 Cu1 I1 Cu3 -69.984(16) . . . . ? Cu2 Cu1 I1 Cu3 -37.893(17) . . . . ? I4 Cu1 I1 Cu3 27.160(15) . . . . ? S1 Cu4 I1 Cu1 148.10(3) . . . . ? Cu3 Cu4 I1 Cu1 -70.327(16) . . . . ? I2 Cu4 I1 Cu1 -96.349(19) . . . . ? Cu2 Cu4 I1 Cu1 -31.590(17) . . . . ? I3 Cu4 I1 Cu1 31.452(15) . . . . ? S1 Cu4 I1 Cu3 -141.57(3) . . . . ? Cu1 Cu4 I1 Cu3 70.327(16) . . . . ? I2 Cu4 I1 Cu3 -26.022(15) . . . . ? Cu2 Cu4 I1 Cu3 38.737(17) . . . . ? I3 Cu4 I1 Cu3 101.779(19) . . . . ? S2 Cu3 I1 Cu1 -143.59(3) . . . . ? Cu4 Cu3 I1 Cu1 71.473(16) . . . . ? I2 Cu3 I1 Cu1 97.406(19) . . . . ? I4 Cu3 I1 Cu1 -26.176(15) . . . . ? Cu2 Cu3 I1 Cu1 35.061(16) . . . . ? S2 Cu3 I1 Cu4 144.94(3) . . . . ? Cu1 Cu3 I1 Cu4 -71.473(16) . . . . ? I2 Cu3 I1 Cu4 25.933(16) . . . . ? I4 Cu3 I1 Cu4 -97.649(19) . . . . ? Cu2 Cu3 I1 Cu4 -36.411(16) . . . . ? S3 Cu2 I2 Cu3 -148.77(3) 2_443 . . . ? I4 Cu2 I2 Cu3 -32.395(15) . . . . ? I3 Cu2 I2 Cu3 95.530(18) . . . . ? Cu1 Cu2 I2 Cu3 32.215(16) . . . . ? Cu4 Cu2 I2 Cu3 68.509(16) . . . . ? S3 Cu2 I2 Cu4 142.72(3) 2_443 . . . ? I4 Cu2 I2 Cu4 -100.904(17) . . . . ? I3 Cu2 I2 Cu4 27.022(15) . . . . ? Cu1 Cu2 I2 Cu4 -36.294(16) . . . . ? Cu3 Cu2 I2 Cu4 -68.509(16) . . . . ? S2 Cu3 I2 Cu2 145.78(3) . . . . ? Cu1 Cu3 I2 Cu2 -32.604(17) . . . . ? Cu4 Cu3 I2 Cu2 -70.345(16) . . . . ? I1 Cu3 I2 Cu2 -95.940(18) . . . . ? I4 Cu3 I2 Cu2 30.793(14) . . . . ? S2 Cu3 I2 Cu4 -143.88(3) . . . . ? Cu1 Cu3 I2 Cu4 37.741(17) . . . . ? I1 Cu3 I2 Cu4 -25.595(15) . . . . ? I4 Cu3 I2 Cu4 101.138(18) . . . . ? Cu2 Cu3 I2 Cu4 70.345(16) . . . . ? S1 Cu4 I2 Cu2 -139.37(3) . . . . ? I1 Cu4 I2 Cu2 100.349(19) . . . . ? Cu3 Cu4 I2 Cu2 74.054(16) . . . . ? Cu1 Cu4 I2 Cu2 36.534(16) . . . . ? I3 Cu4 I2 Cu2 -25.822(14) . . . . ? S1 Cu4 I2 Cu3 146.57(3) . . . . ? I1 Cu4 I2 Cu3 26.294(16) . . . . ? Cu1 Cu4 I2 Cu3 -37.520(17) . . . . ? Cu2 Cu4 I2 Cu3 -74.054(16) . . . . ? I3 Cu4 I2 Cu3 -99.877(19) . . . . ? S3 Cu1 I3 Cu2 -142.44(3) . . . . ? I1 Cu1 I3 Cu2 103.459(18) . . . . ? Cu3 Cu1 I3 Cu2 36.676(17) . . . . ? Cu4 Cu1 I3 Cu2 70.539(15) . . . . ? I4 Cu1 I3 Cu2 -29.626(14) . . . . ? S3 Cu1 I3 Cu4 147.03(3) . . . . ? I1 Cu1 I3 Cu4 32.921(15) . . . . ? Cu3 Cu1 I3 Cu4 -33.863(18) . . . . ? Cu2 Cu1 I3 Cu4 -70.539(15) . . . . ? I4 Cu1 I3 Cu4 -100.165(18) . . . . ? S3 Cu2 I3 Cu1 145.81(3) 2_443 . . . ? I4 Cu2 I3 Cu1 30.362(14) . . . . ? I2 Cu2 I3 Cu1 -96.627(18) . . . . ? Cu4 Cu2 I3 Cu1 -69.802(16) . . . . ? Cu3 Cu2 I3 Cu1 -33.630(16) . . . . ? S3 Cu2 I3 Cu4 -144.39(3) 2_443 . . . ? I4 Cu2 I3 Cu4 100.163(18) . . . . ? I2 Cu2 I3 Cu4 -26.825(15) . . . . ? Cu1 Cu2 I3 Cu4 69.802(16) . . . . ? Cu3 Cu2 I3 Cu4 36.172(16) . . . . ? S1 Cu4 I3 Cu1 -151.26(3) . . . . ? I1 Cu4 I3 Cu1 -31.807(15) . . . . ? Cu3 Cu4 I3 Cu1 33.134(17) . . . . ? I2 Cu4 I3 Cu1 97.672(18) . . . . ? Cu2 Cu4 I3 Cu1 71.774(15) . . . . ? S1 Cu4 I3 Cu2 136.97(3) . . . . ? I1 Cu4 I3 Cu2 -103.581(18) . . . . ? Cu3 Cu4 I3 Cu2 -38.639(17) . . . . ? Cu1 Cu4 I3 Cu2 -71.774(15) . . . . ? I2 Cu4 I3 Cu2 25.898(14) . . . . ? S3 Cu2 I4 Cu1 -143.41(3) 2_443 . . . ? I2 Cu2 I4 Cu1 99.944(17) . . . . ? I3 Cu2 I4 Cu1 -29.716(14) . . . . ? Cu4 Cu2 I4 Cu1 35.672(16) . . . . ? Cu3 Cu2 I4 Cu1 68.022(15) . . . . ? S3 Cu2 I4 Cu3 148.57(3) 2_443 . . . ? I2 Cu2 I4 Cu3 31.922(14) . . . . ? I3 Cu2 I4 Cu3 -97.738(18) . . . . ? Cu1 Cu2 I4 Cu3 -68.022(15) . . . . ? Cu4 Cu2 I4 Cu3 -32.349(16) . . . . ? S3 Cu1 I4 Cu2 146.66(3) . . . . ? I3 Cu1 I4 Cu2 30.074(14) . . . . ? I1 Cu1 I4 Cu2 -101.164(18) . . . . ? Cu3 Cu1 I4 Cu2 -73.957(16) . . . . ? Cu4 Cu1 I4 Cu2 -36.130(16) . . . . ? S3 Cu1 I4 Cu3 -139.38(3) . . . . ? I3 Cu1 I4 Cu3 104.031(18) . . . . ? I1 Cu1 I4 Cu3 -27.207(15) . . . . ? Cu4 Cu1 I4 Cu3 37.827(17) . . . . ? Cu2 Cu1 I4 Cu3 73.957(16) . . . . ? S2 Cu3 I4 Cu2 -146.64(3) . . . . ? Cu1 Cu3 I4 Cu2 70.401(15) . . . . ? Cu4 Cu3 I4 Cu2 32.672(17) . . . . ? I2 Cu3 I4 Cu2 -31.131(14) . . . . ? I1 Cu3 I4 Cu2 96.226(18) . . . . ? S2 Cu3 I4 Cu1 142.96(3) . . . . ? Cu4 Cu3 I4 Cu1 -37.729(17) . . . . ? I2 Cu3 I4 Cu1 -101.532(18) . . . . ? I1 Cu3 I4 Cu1 25.825(14) . . . . ? Cu2 Cu3 I4 Cu1 -70.401(15) . . . . ? C3 C2 S1 C1 -65.1(3) . . . . ? C3 C2 S1 Cu4 -172.7(3) . . . . ? I1 Cu4 S1 C2 -63.57(12) . . . . ? Cu3 Cu4 S1 C2 -132.24(12) . . . . ? Cu1 Cu4 S1 C2 0.66(14) . . . . ? I2 Cu4 S1 C2 172.91(12) . . . . ? Cu2 Cu4 S1 C2 116.00(12) . . . . ? I3 Cu4 S1 C2 54.88(12) . . . . ? I1 Cu4 S1 C1 -168.99(16) . . . . ? Cu3 Cu4 S1 C1 122.34(17) . . . . ? Cu1 Cu4 S1 C1 -104.76(17) . . . . ? I2 Cu4 S1 C1 67.50(17) . . . . ? Cu2 Cu4 S1 C1 10.59(17) . . . . ? I3 Cu4 S1 C1 -50.53(17) . . . . ? C10 C11 S2 C12 176.2(3) . . . . ? C10 C11 S2 Cu3 -74.9(2) . . . . ? Cu1 Cu3 S2 C12 143.53(19) . . . . ? Cu4 Cu3 S2 C12 -97.50(19) . . . . ? I2 Cu3 S2 C12 -33.87(19) . . . . ? I1 Cu3 S2 C12 -157.10(19) . . . . ? I4 Cu3 S2 C12 81.36(19) . . . . ? Cu2 Cu3 S2 C12 25.2(2) . . . . ? Cu1 Cu3 S2 C11 39.62(15) . . . . ? Cu4 Cu3 S2 C11 158.59(14) . . . . ? I2 Cu3 S2 C11 -137.77(14) . . . . ? I1 Cu3 S2 C11 98.99(14) . . . . ? I4 Cu3 S2 C11 -22.55(14) . . . . ? Cu2 Cu3 S2 C11 -78.70(15) . . . . ? C6 C7 S3 C8 -63.3(3) . . . . ? C6 C7 S3 Cu1 -174.5(2) . . . . ? C6 C7 S3 Cu2 53.3(2) . . . 2_453 ? I3 Cu1 S3 C8 62.56(13) . . . . ? I1 Cu1 S3 C8 -177.39(12) . . . . ? Cu3 Cu1 S3 C8 -116.19(13) . . . . ? Cu4 Cu1 S3 C8 129.15(13) . . . . ? Cu2 Cu1 S3 C8 -2.30(14) . . . . ? I4 Cu1 S3 C8 -55.91(13) . . . . ? I3 Cu1 S3 C7 170.77(10) . . . . ? I1 Cu1 S3 C7 -69.18(11) . . . . ? Cu3 Cu1 S3 C7 -7.98(12) . . . . ? Cu4 Cu1 S3 C7 -122.64(11) . . . . ? Cu2 Cu1 S3 C7 105.91(11) . . . . ? I4 Cu1 S3 C7 52.30(11) . . . . ? I3 Cu1 S3 Cu2 -66.88(4) . . . 2_453 ? I1 Cu1 S3 Cu2 53.17(4) . . . 2_453 ? Cu3 Cu1 S3 Cu2 114.38(4) . . . 2_453 ? Cu4 Cu1 S3 Cu2 -0.28(7) . . . 2_453 ? Cu2 Cu1 S3 Cu2 -131.73(3) . . . 2_453 ? I4 Cu1 S3 Cu2 174.65(3) . . . 2_453 ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 42.66 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 3.906 _refine_diff_density_min -2.773 _refine_diff_density_rms 0.384 # start Validation Reply Form _vrf_DIFF019_11mk2911_115k_0m ; PROBLEM: _diffrn_standards_number is missing RESPONSE: not applicable ; _vrf_DIFF020_11mk2911_115k_0m ; PROBLEM: _diffrn_standards_interval_count and RESPONSE: not applicable ; _vrf_DIFF022_11mk2911_115k_0m ; PROBLEM: _diffrn_standards_decay_% is missing RESPONSE: not applicable ; # end Validation Reply Form _database_code_depnum_ccdc_archive 'CCDC 947669' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_I _chemical_name_systematic ? _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C24 H60 Br10 Cu10 S6' _chemical_formula_iupac ? _chemical_formula_weight 1975.58 _chemical_melting_point ? _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.5490(6) _cell_length_b 13.5090(6) _cell_length_c 22.1288(12) _cell_angle_alpha 88.464(2) _cell_angle_beta 79.809(2) _cell_angle_gamma 77.0170(10) _cell_volume 3024.1(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 9947 _cell_measurement_theta_min 3.3577 _cell_measurement_theta_max 67.5135 _cell_measurement_temperature 100.(2) _exptl_crystal_description Prism _exptl_crystal_colour ? _exptl_crystal_size_max 0.387 _exptl_crystal_size_mid 0.387 _exptl_crystal_size_min 0.145 _exptl_crystal_density_diffrn 2.170 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1880 _exptl_absorpt_coefficient_mu 13.539 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS V2008/1 (Bruker AXS)' _exptl_absorpt_correction_T_min 0.19 _exptl_absorpt_correction_T_max 0.30 _exptl_special_details ; ; _diffrn_ambient_temperature 100.(2) _diffrn_source 'ImuS micro--focus source with MX optics' _diffrn_source_type ? _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_monochromator none _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean 8.3333 _diffrn_reflns_number 15951 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0651 _diffrn_reflns_theta_min 3.36 _diffrn_reflns_theta_max 67.85 _diffrn_reflns_theta_full 67.85 _diffrn_measured_fraction_theta_max 0.898 _diffrn_measured_fraction_theta_full 0.898 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 20 _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. ; _reflns_number_total 9871 _reflns_number_gt 8733 _reflns_threshold_expression >2sigma(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0866 _refine_ls_R_factor_gt 0.0728 _refine_ls_wR_factor_gt 0.1688 _refine_ls_wR_factor_ref 0.1747 _refine_ls_goodness_of_fit_ref 1.184 _refine_ls_restrained_S_all 1.184 _refine_ls_number_reflns 9871 _refine_ls_number_parameters 457 _refine_ls_number_restraints 0 _refine_ls_hydrogen_treatment noref _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+28.6261P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 2.364 _refine_diff_density_min -1.359 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Br Br -0.6763 1.2805 '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' _computing_data_collection 'Bruker Instrument Service v2011.8.1.0' _computing_cell_refinement 'SAINT V7.68A (Bruker AXS, 2009)' _computing_data_reduction 'SAINT V7.68A (Bruker AXS, 2009)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C C1 0.7681(10) 0.6476(8) 0.1494(5) 0.027(2) Uani d . 1.0 . . H H1A 0.8056 0.7026 0.1292 0.04 Uiso calc R 1.0 . . H H1B 0.705 0.631 0.1259 0.04 Uiso calc R 1.0 . . H H1C 0.8392 0.5874 0.1515 0.04 Uiso calc R 1.0 . . C C2 0.8153(9) 0.7280(8) 0.2557(5) 0.023(2) Uani d . 1.0 . . H H2A 0.8936 0.6709 0.253 0.027 Uiso calc R 1.0 . . H H2B 0.8415 0.7844 0.2307 0.027 Uiso calc R 1.0 . . C C3 0.7666(10) 0.7630(9) 0.3225(5) 0.026(2) Uani d . 1.0 . . H H3A 0.7395 0.707 0.3475 0.031 Uiso calc R 1.0 . . H H3B 0.6893 0.8209 0.3253 0.031 Uiso calc R 1.0 . . C C4 0.8787(11) 0.7951(9) 0.3467(5) 0.032(2) Uani d . 1.0 . . H H4A 0.9537 0.7368 0.3452 0.048 Uiso calc R 1.0 . . H H4B 0.8478 0.8197 0.3892 0.048 Uiso calc R 1.0 . . H H4C 0.9065 0.8495 0.3212 0.048 Uiso calc R 1.0 . . C C5 0.2321(9) 0.8417(7) 0.3226(4) 0.0208(19) Uani d . 1.0 . . H H5A 0.2119 0.9104 0.3061 0.031 Uiso calc R 1.0 . . H H5B 0.2867 0.8404 0.3542 0.031 Uiso calc R 1.0 . . H H5C 0.1496 0.8222 0.3406 0.031 Uiso calc R 1.0 . . C C6 0.1970(10) 0.7643(8) 0.2126(4) 0.022(2) Uani d . 1.0 . . H H6A 0.1117 0.7579 0.2376 0.026 Uiso calc R 1.0 . . H H6B 0.1837 0.8319 0.1932 0.026 Uiso calc R 1.0 . . C C7 0.2403(10) 0.6822(8) 0.1631(5) 0.026(2) Uani d . 1.0 . . H H7A 0.2522 0.6148 0.1828 0.031 Uiso calc R 1.0 . . H H7B 0.3267 0.6879 0.1389 0.031 Uiso calc R 1.0 . . C C8 0.1414(11) 0.6891(9) 0.1201(5) 0.031(2) Uani d . 1.0 . . H H8A 0.056 0.6822 0.1437 0.047 Uiso calc R 1.0 . . H H8B 0.1735 0.6345 0.0892 0.047 Uiso calc R 1.0 . . H H8C 0.1308 0.755 0.0998 0.047 Uiso calc R 1.0 . . C C9 0.8029(13) 1.0801(10) -0.0225(5) 0.0408(18) Uani d . 1.0 . . H H9A 0.8579 1.0817 -0.0629 0.061 Uiso calc R 1.0 . . H H9B 0.8577 1.0752 0.0094 0.061 Uiso calc R 1.0 . . H H9C 0.7331 1.1423 -0.0159 0.061 Uiso calc R 1.0 . . C C10 0.8775(10) 0.8690(9) -0.0292(5) 0.028(2) Uani d . 1.0 . . H H10A 0.9313 0.8751 -0.07 0.034 Uiso calc R 1.0 . . H H10B 0.931 0.8754 0.0024 0.034 Uiso calc R 1.0 . . C C11 0.8428(12) 0.7670(9) -0.0245(5) 0.036(3) Uani d . 1.0 . . H H11A 0.8009 0.7565 -0.0598 0.043 Uiso calc R 1.0 . . H H11B 0.7785 0.7645 0.0137 0.043 Uiso calc R 1.0 . . C C12 0.9666(15) 0.6827(11) -0.0241(7) 0.056(4) Uani d . 1.0 . . H H12A 1.0289 0.6839 -0.0625 0.084 Uiso calc R 1.0 . . H H12B 0.942 0.6167 -0.0203 0.084 Uiso calc R 1.0 . . H H12C 1.0081 0.6934 0.0107 0.084 Uiso calc R 1.0 . . C C13 0.7769(13) 1.2529(10) 0.1762(6) 0.047(3) Uani d . 1.0 . . H H13A 0.8024 1.3105 0.193 0.07 Uiso calc R 1.0 . . H H13B 0.7203 1.2773 0.1458 0.07 Uiso calc R 1.0 . . H H13C 0.8564 1.2044 0.1566 0.07 Uiso calc R 1.0 . . C C14 0.8185(12) 1.1569(10) 0.2822(6) 0.041(3) Uani d . 1.0 . . H H14A 0.9007 1.1209 0.2556 0.049 Uiso calc R 1.0 . . H H14B 0.8357 1.2193 0.2985 0.049 Uiso calc R 1.0 . . C C15 0.7821(14) 1.0894(10) 0.3352(6) 0.044(3) Uani d . 1.0 . . H H15A 0.7646 1.0268 0.3195 0.053 Uiso calc R 1.0 . . H H15B 0.7013 1.1254 0.3627 0.053 Uiso calc R 1.0 . . C C16 0.9005(17) 1.0619(12) 0.3713(7) 0.065(5) Uani d . 1.0 . . H H16A 0.9819 1.0328 0.3427 0.097 Uiso calc R 1.0 . . H H16B 0.8829 1.0123 0.403 0.097 Uiso calc R 1.0 . . H H16C 0.9106 1.1234 0.3906 0.097 Uiso calc R 1.0 . . C C17A 0.247(3) 1.3549(18) 0.2228(13) 0.019(5) Uani d P 0.36(2) A 1 H H17A 0.2187 1.4187 0.2473 0.022 Uiso calc PR 0.36(2) A 1 H H17B 0.3156 1.3649 0.1877 0.022 Uiso calc PR 0.36(2) A 1 C C18A 0.126(2) 1.3337(18) 0.1974(12) 0.019(5) Uani d P 0.36(2) A 1 H H18A 0.1559 1.2735 0.1697 0.022 Uiso calc PR 0.36(2) A 1 H H18B 0.0608 1.3176 0.2322 0.022 Uiso calc PR 0.36(2) A 1 C C19A 0.056(3) 1.426(2) 0.1616(14) 0.019(5) Uani d P 0.36(2) A 1 H H19A 0.0354 1.4875 0.1871 0.028 Uiso calc PR 0.36(2) A 1 H H19B -0.0259 1.4124 0.1521 0.028 Uiso calc PR 0.36(2) A 1 H H19C 0.1149 1.4349 0.1234 0.028 Uiso calc PR 0.36(2) A 1 C C17B 0.1817(16) 1.3336(13) 0.2485(8) 0.025(3) Uani d P 0.64(2) A 2 H H17C 0.107 1.2993 0.253 0.03 Uiso calc PR 0.64(2) A 2 H H17D 0.154 1.3955 0.2748 0.03 Uiso calc PR 0.64(2) A 2 C C18B 0.2184(15) 1.3615(13) 0.1830(8) 0.025(3) Uani d P 0.64(2) A 2 H H18C 0.2437 1.3 0.1564 0.03 Uiso calc PR 0.64(2) A 2 H H18D 0.2944 1.3945 0.1781 0.03 Uiso calc PR 0.64(2) A 2 C C19B 0.0975(18) 1.4351(15) 0.1649(9) 0.025(3) Uani d P 0.64(2) A 2 H H19D 0.0179 1.4097 0.1802 0.037 Uiso calc PR 0.64(2) A 2 H H19E 0.1092 1.4401 0.1201 0.037 Uiso calc PR 0.64(2) A 2 H H19F 0.0883 1.5023 0.1829 0.037 Uiso calc PR 0.64(2) A 2 C C20 0.2329(13) 1.2301(10) 0.3466(5) 0.0408(18) Uani d . 1.0 A . H H20A 0.2009 1.2951 0.3689 0.061 Uiso calc R 1.0 . . H H20B 0.2913 1.1829 0.3696 0.061 Uiso calc R 1.0 . . H H20C 0.1576 1.2014 0.3421 0.061 Uiso calc R 1.0 . . C C21 0.2100(13) 0.4051(10) 0.5352(5) 0.0408(18) Uani d . 1.0 . . H H21A 0.15 0.4143 0.5749 0.061 Uiso calc R 1.0 . . H H21B 0.283 0.3462 0.537 0.061 Uiso calc R 1.0 . . H H21C 0.1618 0.3939 0.503 0.061 Uiso calc R 1.0 . . C C22 0.1214(9) 0.6113(9) 0.5223(5) 0.028(2) Uani d . 1.0 . . H H22A 0.0697 0.5928 0.4929 0.034 Uiso calc R 1.0 . . H H22B 0.0686 0.6129 0.5641 0.034 Uiso calc R 1.0 . . C C23 0.1503(11) 0.7161(9) 0.5068(5) 0.034(3) Uani d . 1.0 . . H H23A 0.1915 0.7385 0.5393 0.04 Uiso calc R 1.0 . . H H23B 0.2129 0.7122 0.4675 0.04 Uiso calc R 1.0 . . C C24 0.0222(12) 0.7928(10) 0.5017(5) 0.040(3) Uani d . 1.0 . . H H24A -0.0202 0.7691 0.4706 0.061 Uiso calc R 1.0 . . H H24B 0.0419 0.8588 0.4897 0.061 Uiso calc R 1.0 . . H H24C -0.0375 0.7997 0.5415 0.061 Uiso calc R 1.0 . . S S1 0.6844(2) 0.68765(16) 0.22618(10) 0.0158(4) Uani d . 1.0 . . S S2 0.3202(2) 0.75411(16) 0.26180(10) 0.0148(4) Uani d . 1.0 . . S S3 0.7288(2) 0.97086(18) -0.01856(10) 0.0181(4) Uani d . 1.0 . . S S4 0.6886(2) 1.19157(17) 0.23709(10) 0.0187(4) Uani d . 1.0 . . S S5 0.3231(2) 1.24981(17) 0.27177(10) 0.0179(4) Uani d . 1.0 . . S S6 0.2755(2) 0.51788(18) 0.51827(9) 0.0174(4) Uani d . 1.0 . . Cu Cu1 0.50271(13) 0.81371(10) 0.21687(6) 0.0165(3) Uani d . 1.0 . . Cu Cu2 0.64271(13) 0.96320(11) 0.08429(6) 0.0204(3) Uani d . 1.0 A . Cu Cu3 0.64951(15) 1.05188(11) 0.19577(7) 0.0264(3) Uani d . 1.0 . . Cu Cu4 0.35951(14) 1.10223(11) 0.21819(7) 0.0232(3) Uani d . 1.0 A . Cu Cu5 0.35693(13) 1.01936(11) 0.10709(6) 0.0207(3) Uani d . 1.0 . . Cu Cu6 0.50569(13) 0.30903(10) 0.28442(6) 0.0179(3) Uani d . 1.0 . . Cu Cu7 0.64304(13) 0.45463(11) 0.39594(6) 0.0203(3) Uani d . 1.0 . . Cu Cu8 0.64367(14) 0.54944(11) 0.28111(7) 0.0226(3) Uani d . 1.0 . . Cu Cu9 0.35623(14) 0.59513(11) 0.30236(6) 0.0215(3) Uani d . 1.0 . . Cu Cu10 0.36076(13) 0.50163(11) 0.41504(6) 0.0182(3) Uani d . 1.0 . . Br Br1 0.50306(9) 0.97076(7) 0.27008(4) 0.0181(2) Uani d . 1.0 A . Br Br2 0.16929(9) 1.05288(8) 0.19278(4) 0.0216(2) Uani d . 1.0 A . Br Br3 0.50300(9) 1.14133(7) 0.11362(4) 0.0184(2) Uani d . 1.0 A . Br Br4 0.83644(9) 0.93986(7) 0.13569(4) 0.0197(2) Uani d . 1.0 A . Br Br5 0.49803(9) 0.84335(7) 0.10709(4) 0.0167(2) Uani d . 1.0 A . Br Br6 0.49375(9) 0.63374(7) 0.38387(4) 0.0162(2) Uani d . 1.0 . . Br Br7 0.16980(9) 0.54033(7) 0.36134(4) 0.0178(2) Uani d . 1.0 . . Br Br8 0.50665(9) 0.33078(7) 0.39429(4) 0.0164(2) Uani d . 1.0 . . Br Br9 0.83249(9) 0.43838(8) 0.31195(4) 0.0209(2) Uani d . 1.0 . . Br Br10 0.50550(9) 0.46961(7) 0.22873(4) 0.0182(2) Uani d . 1.0 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 C1 0.014(5) 0.032(6) 0.029(5) 0.006(4) 0.000(4) -0.005(4) C2 0.013(5) 0.026(5) 0.030(5) -0.008(4) -0.004(4) 0.005(4) C3 0.015(5) 0.038(6) 0.027(5) -0.011(4) -0.007(4) 0.002(4) C4 0.025(6) 0.040(6) 0.040(6) -0.015(5) -0.019(5) 0.000(5) C5 0.021(5) 0.025(5) 0.020(4) -0.008(4) -0.007(4) -0.005(4) C6 0.020(5) 0.027(5) 0.023(5) -0.007(4) -0.014(4) 0.001(4) C7 0.021(5) 0.024(5) 0.038(6) -0.006(4) -0.015(4) -0.008(4) C8 0.035(6) 0.034(6) 0.033(6) -0.017(5) -0.014(5) -0.001(5) C9 0.043(4) 0.057(5) 0.032(3) -0.036(4) 0.002(3) -0.010(3) C10 0.016(5) 0.042(6) 0.022(5) 0.000(4) -0.002(4) 0.003(4) C11 0.039(7) 0.038(6) 0.031(6) -0.003(5) -0.012(5) -0.005(5) C12 0.062(10) 0.046(8) 0.052(8) 0.016(7) -0.023(7) -0.006(7) C13 0.042(7) 0.038(7) 0.057(8) -0.024(6) 0.023(6) -0.016(6) C14 0.029(6) 0.048(7) 0.048(7) -0.005(5) -0.016(5) -0.010(6) C15 0.050(8) 0.031(6) 0.053(8) -0.002(6) -0.024(6) 0.002(6) C16 0.079(12) 0.053(9) 0.064(9) 0.013(8) -0.046(9) -0.022(8) C17A 0.017(9) 0.008(7) 0.033(9) -0.006(6) -0.006(7) 0.000(6) C18A 0.017(9) 0.008(7) 0.033(9) -0.006(6) -0.006(7) 0.000(6) C19A 0.017(9) 0.008(7) 0.033(9) -0.006(6) -0.006(7) 0.000(6) C17B 0.016(5) 0.031(6) 0.033(6) -0.006(4) -0.016(4) -0.002(4) C18B 0.016(5) 0.031(6) 0.033(6) -0.006(4) -0.016(4) -0.002(4) C19B 0.016(5) 0.031(6) 0.033(6) -0.006(4) -0.016(4) -0.002(4) C20 0.043(4) 0.057(5) 0.032(3) -0.036(4) 0.002(3) -0.010(3) C21 0.043(4) 0.057(5) 0.032(3) -0.036(4) 0.002(3) -0.010(3) C22 0.011(5) 0.044(6) 0.028(5) -0.004(4) -0.005(4) -0.004(5) C23 0.027(6) 0.031(6) 0.040(6) 0.000(5) -0.007(5) -0.012(5) C24 0.035(7) 0.050(8) 0.031(6) 0.004(6) -0.012(5) 0.002(5) S1 0.0112(10) 0.0174(10) 0.0207(10) -0.0064(8) -0.0045(8) 0.0033(8) S2 0.0109(10) 0.0165(10) 0.0187(10) -0.0061(8) -0.0032(8) -0.0002(8) S3 0.0133(10) 0.0250(11) 0.0171(10) -0.0062(9) -0.0028(8) 0.0000(9) S4 0.0121(10) 0.0212(11) 0.0238(11) -0.0065(9) -0.0012(8) -0.0065(9) S5 0.0108(10) 0.0202(11) 0.0245(11) -0.0057(8) -0.0041(8) -0.0080(9) S6 0.0128(10) 0.0265(12) 0.0150(9) -0.0077(9) -0.0037(8) -0.0002(8) Cu1 0.0141(7) 0.0157(6) 0.0210(6) -0.0063(5) -0.0031(5) 0.0001(5) Cu2 0.0167(7) 0.0254(7) 0.0192(7) -0.0064(6) -0.0010(5) -0.0003(6) Cu3 0.0240(8) 0.0213(7) 0.0337(8) -0.0109(6) 0.0046(6) -0.0102(6) Cu4 0.0246(8) 0.0187(7) 0.0289(7) -0.0071(6) -0.0075(6) -0.0063(6) Cu5 0.0166(7) 0.0275(8) 0.0188(7) -0.0049(6) -0.0052(5) -0.0009(6) Cu6 0.0155(7) 0.0186(7) 0.0219(7) -0.0087(5) -0.0022(5) -0.0042(5) Cu7 0.0151(7) 0.0295(8) 0.0190(7) -0.0085(6) -0.0053(5) -0.0013(6) Cu8 0.0219(7) 0.0202(7) 0.0305(7) -0.0112(6) -0.0098(6) 0.0063(6) Cu9 0.0239(8) 0.0189(7) 0.0240(7) -0.0099(6) -0.0041(6) 0.0027(6) Cu10 0.0147(7) 0.0230(7) 0.0171(6) -0.0055(5) -0.0020(5) -0.0014(5) Br1 0.0191(5) 0.0171(5) 0.0210(4) -0.0091(4) -0.0048(4) -0.0009(4) Br2 0.0129(5) 0.0317(5) 0.0207(5) -0.0077(4) -0.0008(3) -0.0031(4) Br3 0.0161(5) 0.0171(5) 0.0221(5) -0.0055(4) -0.0010(3) -0.0007(4) Br4 0.0154(5) 0.0230(5) 0.0203(4) -0.0030(4) -0.0038(4) -0.0025(4) Br5 0.0157(5) 0.0177(5) 0.0184(4) -0.0063(4) -0.0043(3) 0.0005(3) Br6 0.0122(4) 0.0188(5) 0.0198(4) -0.0075(4) -0.0031(3) -0.0016(3) Br7 0.0128(4) 0.0232(5) 0.0197(4) -0.0074(4) -0.0045(3) -0.0021(4) Br8 0.0151(5) 0.0173(4) 0.0185(4) -0.0055(4) -0.0050(3) -0.0012(3) Br9 0.0121(5) 0.0280(5) 0.0210(5) -0.0028(4) -0.0008(3) -0.0007(4) Br10 0.0204(5) 0.0181(5) 0.0189(4) -0.0096(4) -0.0033(4) -0.0018(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_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 S1 . 1.806(10) ? C2 C3 . 1.527(14) ? C2 S1 . 1.819(10) ? C3 C4 . 1.530(13) ? C5 S2 . 1.795(9) ? C6 C7 . 1.515(13) ? C6 S2 . 1.819(9) ? C7 C8 . 1.518(13) ? C9 S3 . 1.812(11) ? C10 C11 . 1.500(17) ? C10 S3 . 1.824(10) ? C11 C12 . 1.530(17) ? C13 S4 . 1.792(12) ? C14 C15 . 1.514(19) ? C14 S4 . 1.807(11) ? C15 C16 . 1.570(17) ? C17A C18A . 1.57(3) ? C17A S5 . 1.88(3) ? C18A C19A . 1.57(4) ? C17B C18B . 1.49(2) ? C17B S5 . 1.803(15) ? C18B C19B . 1.54(2) ? C20 S5 . 1.804(11) ? C21 S6 . 1.813(12) ? C22 C23 . 1.531(16) ? C22 S6 . 1.810(10) ? C23 C24 . 1.527(15) ? S1 Cu8 . 2.281(2) ? S1 Cu1 . 2.295(2) ? S2 Cu9 . 2.283(3) ? S2 Cu1 . 2.307(2) ? S3 Cu5 2_675 2.288(2) ? S3 Cu2 . 2.305(3) ? S4 Cu3 . 2.268(3) ? S4 Cu6 1_565 2.310(3) ? S5 Cu4 . 2.269(3) ? S5 Cu6 1_565 2.308(2) ? S6 Cu7 2_666 2.289(2) ? S6 Cu10 . 2.299(2) ? Cu1 Br1 . 2.4549(15) ? Cu1 Br5 . 2.4587(15) ? Cu2 Br5 . 2.4492(16) ? Cu2 Br4 . 2.4665(16) ? Cu2 Br3 . 2.5565(17) ? Cu2 Cu3 . 2.790(2) ? Cu2 Cu5 . 2.8936(19) ? Cu3 Br4 . 2.4053(17) ? Cu3 Br1 . 2.4611(17) ? Cu3 Br3 . 2.6815(19) ? Cu3 Cu4 . 2.935(2) ? Cu4 Br2 . 2.4099(16) ? Cu4 Br1 . 2.4624(17) ? Cu4 Br3 . 2.6418(18) ? Cu4 Cu5 . 2.7357(19) ? Cu5 S3 2_675 2.288(2) ? Cu5 Br2 . 2.4564(16) ? Cu5 Br5 . 2.5058(17) ? Cu5 Br3 . 2.5185(17) ? Cu6 S5 1_545 2.308(2) ? Cu6 S4 1_545 2.310(3) ? Cu6 Br8 . 2.4589(15) ? Cu6 Br10 . 2.4658(16) ? Cu7 S6 2_666 2.289(2) ? Cu7 Br8 . 2.4442(16) ? Cu7 Br9 . 2.4509(16) ? Cu7 Br6 . 2.6092(17) ? Cu7 Cu8 . 2.8142(19) ? Cu7 Cu10 . 2.8581(19) ? Cu8 Br9 . 2.4015(17) ? Cu8 Br10 . 2.4499(16) ? Cu8 Br6 . 2.6506(17) ? Cu8 Cu9 . 2.910(2) ? Cu9 Br7 . 2.4111(16) ? Cu9 Br10 . 2.4596(17) ? Cu9 Br6 . 2.6357(16) ? Cu9 Cu10 . 2.7680(19) ? Cu10 Br7 . 2.4666(15) ? Cu10 Br8 . 2.4732(16) ? Cu10 Br6 . 2.5191(16) ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag C3 C2 S1 . . 109.6(6) ? C2 C3 C4 . . 108.7(8) ? C7 C6 S2 . . 110.7(7) ? C6 C7 C8 . . 112.5(8) ? C11 C10 S3 . . 110.8(8) ? C10 C11 C12 . . 110.5(11) ? C15 C14 S4 . . 111.6(9) ? C14 C15 C16 . . 108.2(12) ? C18A C17A S5 . . 113.6(17) ? C19A C18A C17A . . 113.(2) ? C18B C17B S5 . . 108.8(12) ? C17B C18B C19B . . 107.6(14) ? C23 C22 S6 . . 109.5(7) ? C24 C23 C22 . . 109.9(10) ? C1 S1 C2 . . 100.4(5) ? C1 S1 Cu8 . . 109.4(4) ? C2 S1 Cu8 . . 107.0(3) ? C1 S1 Cu1 . . 107.2(3) ? C2 S1 Cu1 . . 115.6(3) ? Cu8 S1 Cu1 . . 116.04(10) ? C5 S2 C6 . . 101.1(4) ? C5 S2 Cu9 . . 107.7(3) ? C6 S2 Cu9 . . 108.9(3) ? C5 S2 Cu1 . . 107.0(3) ? C6 S2 Cu1 . . 113.2(3) ? Cu9 S2 Cu1 . . 117.52(10) ? C9 S3 C10 . . 99.9(6) ? C9 S3 Cu5 . 2_675 103.3(4) ? C10 S3 Cu5 . 2_675 107.4(3) ? C9 S3 Cu2 . . 103.3(4) ? C10 S3 Cu2 . . 103.6(3) ? Cu5 S3 Cu2 2_675 . 134.44(11) ? C13 S4 C14 . . 97.5(7) ? C13 S4 Cu3 . . 107.0(4) ? C14 S4 Cu3 . . 111.0(4) ? C13 S4 Cu6 . 1_565 108.6(4) ? C14 S4 Cu6 . 1_565 114.1(4) ? Cu3 S4 Cu6 . 1_565 116.53(10) ? C17B S5 C20 . . 93.3(8) ? C17B S5 C17A . . 28.5(9) ? C20 S5 C17A . . 119.1(10) ? C17B S5 Cu4 . . 106.8(5) ? C20 S5 Cu4 . . 106.5(4) ? C17A S5 Cu4 . . 107.2(8) ? C17B S5 Cu6 . 1_565 121.0(6) ? C20 S5 Cu6 . 1_565 108.4(4) ? C17A S5 Cu6 . 1_565 98.7(8) ? Cu4 S5 Cu6 . 1_565 117.35(11) ? C22 S6 C21 . . 99.1(6) ? C22 S6 Cu7 . 2_666 105.7(3) ? C21 S6 Cu7 . 2_666 104.6(4) ? C22 S6 Cu10 . . 104.1(3) ? C21 S6 Cu10 . . 103.7(4) ? Cu7 S6 Cu10 2_666 . 134.55(11) ? S1 Cu1 S2 . . 106.54(9) ? S1 Cu1 Br1 . . 111.81(8) ? S2 Cu1 Br1 . . 108.88(8) ? S1 Cu1 Br5 . . 108.58(8) ? S2 Cu1 Br5 . . 109.84(7) ? Br1 Cu1 Br5 . . 111.08(6) ? S3 Cu2 Br5 . . 113.74(8) ? S3 Cu2 Br4 . . 104.24(8) ? Br5 Cu2 Br4 . . 118.13(6) ? S3 Cu2 Br3 . . 105.33(8) ? Br5 Cu2 Br3 . . 107.77(6) ? Br4 Cu2 Br3 . . 106.75(6) ? S3 Cu2 Cu3 . . 139.32(9) ? Br5 Cu2 Cu3 . . 106.94(6) ? Br4 Cu2 Cu3 . . 54.03(5) ? Br3 Cu2 Cu3 . . 60.01(5) ? S3 Cu2 Cu5 . . 111.77(8) ? Br5 Cu2 Cu5 . . 55.18(5) ? Br4 Cu2 Cu5 . . 142.60(6) ? Br3 Cu2 Cu5 . . 54.62(4) ? Cu3 Cu2 Cu5 . . 90.75(6) ? S4 Cu3 Br4 . . 116.62(9) ? S4 Cu3 Br1 . . 111.35(8) ? Br4 Cu3 Br1 . . 116.33(7) ? S4 Cu3 Br3 . . 99.54(8) ? Br4 Cu3 Br3 . . 104.72(6) ? Br1 Cu3 Br3 . . 105.92(6) ? S4 Cu3 Cu2 . . 142.70(9) ? Br4 Cu3 Cu2 . . 56.10(5) ? Br1 Cu3 Cu2 . . 102.84(6) ? Br3 Cu3 Cu2 . . 55.66(5) ? S4 Cu3 Cu4 . . 100.18(8) ? Br4 Cu3 Cu4 . . 141.59(7) ? Br1 Cu3 Cu4 . . 53.43(5) ? Br3 Cu3 Cu4 . . 55.90(5) ? Cu2 Cu3 Cu4 . . 88.17(6) ? S5 Cu4 Br2 . . 117.20(8) ? S5 Cu4 Br1 . . 107.56(8) ? Br2 Cu4 Br1 . . 114.69(7) ? S5 Cu4 Br3 . . 102.25(8) ? Br2 Cu4 Br3 . . 106.88(6) ? Br1 Cu4 Br3 . . 107.10(6) ? S5 Cu4 Cu5 . . 144.56(9) ? Br2 Cu4 Cu5 . . 56.61(5) ? Br1 Cu4 Cu5 . . 105.74(6) ? Br3 Cu4 Cu5 . . 55.82(5) ? S5 Cu4 Cu3 . . 99.20(8) ? Br2 Cu4 Cu3 . . 143.25(7) ? Br1 Cu4 Cu3 . . 53.39(5) ? Br3 Cu4 Cu3 . . 57.19(5) ? Cu5 Cu4 Cu3 . . 90.97(6) ? S3 Cu5 Br2 2_675 . 107.07(8) ? S3 Cu5 Br5 2_675 . 105.43(8) ? Br2 Cu5 Br5 . . 113.31(6) ? S3 Cu5 Br3 2_675 . 114.53(8) ? Br2 Cu5 Br3 . . 109.39(6) ? Br5 Cu5 Br3 . . 107.21(6) ? S3 Cu5 Cu4 2_675 . 149.15(9) ? Br2 Cu5 Cu4 . . 54.99(5) ? Br5 Cu5 Cu4 . . 104.96(6) ? Br3 Cu5 Cu4 . . 60.20(5) ? S3 Cu5 Cu2 2_675 . 112.39(8) ? Br2 Cu5 Cu2 . . 140.44(6) ? Br5 Cu5 Cu2 . . 53.37(4) ? Br3 Cu5 Cu2 . . 55.86(4) ? Cu4 Cu5 Cu2 . . 90.07(5) ? S5 Cu6 S4 1_545 1_545 106.56(9) ? S5 Cu6 Br8 1_545 . 110.08(8) ? S4 Cu6 Br8 1_545 . 112.27(8) ? S5 Cu6 Br10 1_545 . 109.45(8) ? S4 Cu6 Br10 1_545 . 106.76(8) ? Br8 Cu6 Br10 . . 111.53(6) ? S6 Cu7 Br8 2_666 . 121.75(8) ? S6 Cu7 Br9 2_666 . 104.55(8) ? Br8 Cu7 Br9 . . 115.48(6) ? S6 Cu7 Br6 2_666 . 100.37(8) ? Br8 Cu7 Br6 . . 107.10(6) ? Br9 Cu7 Br6 . . 105.54(6) ? S6 Cu7 Cu8 2_666 . 133.56(9) ? Br8 Cu7 Cu8 . . 104.45(6) ? Br9 Cu7 Cu8 . . 53.74(5) ? Br6 Cu7 Cu8 . . 58.37(5) ? S6 Cu7 Cu10 2_666 . 112.90(8) ? Br8 Cu7 Cu10 . . 54.94(4) ? Br9 Cu7 Cu10 . . 139.79(6) ? Br6 Cu7 Cu10 . . 54.64(4) ? Cu8 Cu7 Cu10 . . 88.76(5) ? S1 Cu8 Br9 . . 115.74(8) ? S1 Cu8 Br10 . . 108.17(8) ? Br9 Cu8 Br10 . . 116.50(7) ? S1 Cu8 Br6 . . 102.23(8) ? Br9 Cu8 Br6 . . 105.72(6) ? Br10 Cu8 Br6 . . 107.12(6) ? S1 Cu8 Cu7 . . 144.82(8) ? Br9 Cu8 Cu7 . . 55.37(5) ? Br10 Cu8 Cu7 . . 105.32(6) ? Br6 Cu8 Cu7 . . 56.94(5) ? S1 Cu8 Cu9 . . 100.78(8) ? Br9 Cu8 Cu9 . . 142.65(7) ? Br10 Cu8 Cu9 . . 53.81(4) ? Br6 Cu8 Cu9 . . 56.36(4) ? Cu7 Cu8 Cu9 . . 90.30(6) ? S2 Cu9 Br7 . . 117.96(8) ? S2 Cu9 Br10 . . 111.60(8) ? Br7 Cu9 Br10 . . 115.76(6) ? S2 Cu9 Br6 . . 96.26(7) ? Br7 Cu9 Br6 . . 105.21(6) ? Br10 Cu9 Br6 . . 107.30(6) ? S2 Cu9 Cu10 . . 139.97(8) ? Br7 Cu9 Cu10 . . 56.38(4) ? Br10 Cu9 Cu10 . . 104.35(6) ? Br6 Cu9 Cu10 . . 55.51(4) ? S2 Cu9 Cu8 . . 98.69(7) ? Br7 Cu9 Cu8 . . 141.62(7) ? Br10 Cu9 Cu8 . . 53.50(4) ? Br6 Cu9 Cu8 . . 56.85(4) ? Cu10 Cu9 Cu8 . . 88.62(5) ? S6 Cu10 Br7 . . 106.32(8) ? S6 Cu10 Br8 . . 108.95(8) ? Br7 Cu10 Br8 . . 115.52(6) ? S6 Cu10 Br6 . . 109.73(8) ? Br7 Cu10 Br6 . . 107.15(6) ? Br8 Cu10 Br6 . . 109.06(6) ? S6 Cu10 Cu9 . . 144.69(9) ? Br7 Cu10 Cu9 . . 54.48(4) ? Br8 Cu10 Cu9 . . 106.28(6) ? Br6 Cu10 Cu9 . . 59.58(4) ? S6 Cu10 Cu7 . . 110.29(7) ? Br7 Cu10 Cu7 . . 143.30(6) ? Br8 Cu10 Cu7 . . 53.99(4) ? Br6 Cu10 Cu7 . . 57.64(4) ? Cu9 Cu10 Cu7 . . 92.32(6) ? Cu1 Br1 Cu3 . . 103.33(6) ? Cu1 Br1 Cu4 . . 103.05(5) ? Cu3 Br1 Cu4 . . 73.18(6) ? Cu4 Br2 Cu5 . . 68.40(5) ? Cu5 Br3 Cu2 . . 69.52(5) ? Cu5 Br3 Cu4 . . 63.98(5) ? Cu2 Br3 Cu4 . . 100.07(5) ? Cu5 Br3 Cu3 . . 102.12(5) ? Cu2 Br3 Cu3 . . 64.32(5) ? Cu4 Br3 Cu3 . . 66.91(5) ? Cu3 Br4 Cu2 . . 69.87(5) ? Cu2 Br5 Cu1 . . 101.07(5) ? Cu2 Br5 Cu5 . . 71.45(5) ? Cu1 Br5 Cu5 . . 102.66(5) ? Cu10 Br6 Cu7 . . 67.71(5) ? Cu10 Br6 Cu9 . . 64.91(5) ? Cu7 Br6 Cu9 . . 101.39(5) ? Cu10 Br6 Cu8 . . 100.22(5) ? Cu7 Br6 Cu8 . . 64.69(5) ? Cu9 Br6 Cu8 . . 66.79(5) ? Cu9 Br7 Cu10 . . 69.14(5) ? Cu7 Br8 Cu6 . . 103.68(5) ? Cu7 Br8 Cu10 . . 71.07(5) ? Cu6 Br8 Cu10 . . 101.14(5) ? Cu8 Br9 Cu7 . . 70.89(5) ? Cu8 Br10 Cu9 . . 72.69(5) ? Cu8 Br10 Cu6 . . 102.73(5) ? Cu9 Br10 Cu6 . . 102.25(5) ? 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag S1 C2 C3 C4 . . . . 179.2(7) ? S2 C6 C7 C8 . . . . -178.9(8) ? S3 C10 C11 C12 . . . . -171.8(8) ? S4 C14 C15 C16 . . . . 179.3(9) ? S5 C17A C18A C19A . . . . 174.9(19) ? S5 C17B C18B C19B . . . . -178.5(11) ? S6 C22 C23 C24 . . . . 172.5(7) ? C3 C2 S1 C1 . . . . -178.3(7) ? C3 C2 S1 Cu8 . . . . -64.2(7) ? C3 C2 S1 Cu1 . . . . 66.8(7) ? C7 C6 S2 C5 . . . . -169.7(7) ? C7 C6 S2 Cu9 . . . . -56.5(8) ? C7 C6 S2 Cu1 . . . . 76.2(8) ? C11 C10 S3 C9 . . . . 177.0(8) ? C11 C10 S3 Cu5 . . . 2_675 -75.6(7) ? C11 C10 S3 Cu2 . . . . 70.6(7) ? C15 C14 S4 C13 . . . . -172.5(9) ? C15 C14 S4 Cu3 . . . . -61.0(9) ? C15 C14 S4 Cu6 . . . 1_565 73.2(9) ? C18B C17B S5 C20 . . . . -175.9(11) ? C18B C17B S5 C17A . . . . 27.7(18) ? C18B C17B S5 Cu4 . . . . -67.5(12) ? C18B C17B S5 Cu6 . . . 1_565 70.3(12) ? C18A C17A S5 C17B . . . . -43.1(19) ? C18A C17A S5 C20 . . . . -70.(2) ? C18A C17A S5 Cu4 . . . . 51.(2) ? C18A C17A S5 Cu6 . . . 1_565 172.8(17) ? C23 C22 S6 C21 . . . . -177.9(8) ? C23 C22 S6 Cu7 . . . 2_666 74.1(7) ? C23 C22 S6 Cu10 . . . . -71.2(7) ? C1 S1 Cu1 S2 . . . . 117.7(4) ? C2 S1 Cu1 S2 . . . . -131.4(4) ? Cu8 S1 Cu1 S2 . . . . -4.81(13) ? C1 S1 Cu1 Br1 . . . . -123.5(4) ? C2 S1 Cu1 Br1 . . . . -12.5(4) ? Cu8 S1 Cu1 Br1 . . . . 114.04(10) ? C1 S1 Cu1 Br5 . . . . -0.6(4) ? C2 S1 Cu1 Br5 . . . . 110.4(4) ? Cu8 S1 Cu1 Br5 . . . . -123.05(10) ? C5 S2 Cu1 S1 . . . . 121.0(3) ? C6 S2 Cu1 S1 . . . . -128.5(4) ? Cu9 S2 Cu1 S1 . . . . -0.18(13) ? C5 S2 Cu1 Br1 . . . . 0.2(3) ? C6 S2 Cu1 Br1 . . . . 110.7(4) ? Cu9 S2 Cu1 Br1 . . . . -120.93(10) ? C5 S2 Cu1 Br5 . . . . -121.6(3) ? C6 S2 Cu1 Br5 . . . . -11.1(4) ? Cu9 S2 Cu1 Br5 . . . . 117.23(10) ? C9 S3 Cu2 Br5 . . . . 169.6(5) ? C10 S3 Cu2 Br5 . . . . -86.6(4) ? Cu5 S3 Cu2 Br5 2_675 . . . 45.30(19) ? C9 S3 Cu2 Br4 . . . . -60.4(5) ? C10 S3 Cu2 Br4 . . . . 43.4(4) ? Cu5 S3 Cu2 Br4 2_675 . . . 175.31(14) ? C9 S3 Cu2 Br3 . . . . 51.8(5) ? C10 S3 Cu2 Br3 . . . . 155.6(4) ? Cu5 S3 Cu2 Br3 2_675 . . . -72.49(17) ? C9 S3 Cu2 Cu3 . . . . -9.8(5) ? C10 S3 Cu2 Cu3 . . . . 94.0(4) ? Cu5 S3 Cu2 Cu3 2_675 . . . -134.05(14) ? C9 S3 Cu2 Cu5 . . . . 109.3(5) ? C10 S3 Cu2 Cu5 . . . . -146.9(4) ? Cu5 S3 Cu2 Cu5 2_675 . . . -15.0(2) ? C13 S4 Cu3 Br4 . . . . 50.8(5) ? C14 S4 Cu3 Br4 . . . . -54.5(5) ? Cu6 S4 Cu3 Br4 1_565 . . . 172.61(9) ? C13 S4 Cu3 Br1 . . . . -172.4(5) ? C14 S4 Cu3 Br1 . . . . 82.3(5) ? Cu6 S4 Cu3 Br1 1_565 . . . -50.63(14) ? C13 S4 Cu3 Br3 . . . . -61.0(5) ? C14 S4 Cu3 Br3 . . . . -166.3(5) ? Cu6 S4 Cu3 Br3 1_565 . . . 60.74(12) ? C13 S4 Cu3 Cu2 . . . . -17.4(6) ? C14 S4 Cu3 Cu2 . . . . -122.6(5) ? Cu6 S4 Cu3 Cu2 1_565 . . . 104.43(15) ? C13 S4 Cu3 Cu4 . . . . -117.9(5) ? C14 S4 Cu3 Cu4 . . . . 136.9(5) ? Cu6 S4 Cu3 Cu4 1_565 . . . 3.94(13) ? S3 Cu2 Cu3 S4 . . . . 22.7(2) ? Br5 Cu2 Cu3 S4 . . . . -156.68(14) ? Br4 Cu2 Cu3 S4 . . . . 90.50(15) ? Br3 Cu2 Cu3 S4 . . . . -55.58(15) ? Cu5 Cu2 Cu3 S4 . . . . -103.05(15) ? S3 Cu2 Cu3 Br4 . . . . -67.80(13) ? Br5 Cu2 Cu3 Br4 . . . . 112.82(7) ? Br3 Cu2 Cu3 Br4 . . . . -146.08(6) ? Cu5 Cu2 Cu3 Br4 . . . . 166.46(7) ? S3 Cu2 Cu3 Br1 . . . . 178.94(12) ? Br5 Cu2 Cu3 Br1 . . . . -0.43(8) ? Br4 Cu2 Cu3 Br1 . . . . -113.26(7) ? Br3 Cu2 Cu3 Br1 . . . . 100.67(6) ? Cu5 Cu2 Cu3 Br1 . . . . 53.20(7) ? S3 Cu2 Cu3 Br3 . . . . 78.28(13) ? Br5 Cu2 Cu3 Br3 . . . . -101.10(6) ? Br4 Cu2 Cu3 Br3 . . . . 146.08(6) ? Cu5 Cu2 Cu3 Br3 . . . . -47.47(5) ? S3 Cu2 Cu3 Cu4 . . . . 127.16(13) ? Br5 Cu2 Cu3 Cu4 . . . . -52.21(7) ? Br4 Cu2 Cu3 Cu4 . . . . -165.03(7) ? Br3 Cu2 Cu3 Cu4 . . . . 48.89(5) ? Cu5 Cu2 Cu3 Cu4 . . . . 1.42(6) ? C17B S5 Cu4 Br2 . . . . -32.0(7) ? C20 S5 Cu4 Br2 . . . . 66.8(5) ? C17A S5 Cu4 Br2 . . . . -61.8(9) ? Cu6 S5 Cu4 Br2 1_565 . . . -171.59(9) ? C17B S5 Cu4 Br1 . . . . -162.9(6) ? C20 S5 Cu4 Br1 . . . . -64.2(5) ? C17A S5 Cu4 Br1 . . . . 167.3(9) ? Cu6 S5 Cu4 Br1 1_565 . . . 57.48(13) ? C17B S5 Cu4 Br3 . . . . 84.5(7) ? C20 S5 Cu4 Br3 . . . . -176.8(5) ? C17A S5 Cu4 Br3 . . . . 54.7(9) ? Cu6 S5 Cu4 Br3 1_565 . . . -55.12(12) ? C17B S5 Cu4 Cu5 . . . . 37.8(7) ? C20 S5 Cu4 Cu5 . . . . 136.6(5) ? C17A S5 Cu4 Cu5 . . . . 8.0(9) ? Cu6 S5 Cu4 Cu5 1_565 . . . -101.78(16) ? C17B S5 Cu4 Cu3 . . . . 142.7(6) ? C20 S5 Cu4 Cu3 . . . . -118.5(5) ? C17A S5 Cu4 Cu3 . . . . 112.9(9) ? Cu6 S5 Cu4 Cu3 1_565 . . . 3.11(13) ? S4 Cu3 Cu4 S5 . . . . -4.01(11) ? Br4 Cu3 Cu4 S5 . . . . -167.59(12) ? Br1 Cu3 Cu4 S5 . . . . 105.10(8) ? Br3 Cu3 Cu4 S5 . . . . -98.71(8) ? Cu2 Cu3 Cu4 S5 . . . . -147.41(8) ? S4 Cu3 Cu4 Br2 . . . . 168.09(12) ? Br4 Cu3 Cu4 Br2 . . . . 4.5(2) ? Br1 Cu3 Cu4 Br2 . . . . -82.80(12) ? Br3 Cu3 Cu4 Br2 . . . . 73.39(12) ? Cu2 Cu3 Cu4 Br2 . . . . 24.69(13) ? S4 Cu3 Cu4 Br1 . . . . -109.11(9) ? Br4 Cu3 Cu4 Br1 . . . . 87.31(12) ? Br3 Cu3 Cu4 Br1 . . . . 156.20(6) ? Cu2 Cu3 Cu4 Br1 . . . . 107.49(6) ? S4 Cu3 Cu4 Br3 . . . . 94.70(8) ? Br4 Cu3 Cu4 Br3 . . . . -68.89(12) ? Br1 Cu3 Cu4 Br3 . . . . -156.20(6) ? Cu2 Cu3 Cu4 Br3 . . . . -48.71(5) ? S4 Cu3 Cu4 Cu5 . . . . 141.90(9) ? Br4 Cu3 Cu4 Cu5 . . . . -21.69(13) ? Br1 Cu3 Cu4 Cu5 . . . . -109.00(6) ? Br3 Cu3 Cu4 Cu5 . . . . 47.20(5) ? Cu2 Cu3 Cu4 Cu5 . . . . -1.50(6) ? S5 Cu4 Cu5 S3 . . . 2_675 -29.3(3) ? Br2 Cu4 Cu5 S3 . . . 2_675 61.72(17) ? Br1 Cu4 Cu5 S3 . . . 2_675 171.23(16) ? Br3 Cu4 Cu5 S3 . . . 2_675 -88.52(18) ? Cu3 Cu4 Cu5 S3 . . . 2_675 -136.72(17) ? S5 Cu4 Cu5 Br2 . . . . -91.02(15) ? Br1 Cu4 Cu5 Br2 . . . . 109.51(7) ? Br3 Cu4 Cu5 Br2 . . . . -150.24(7) ? Cu3 Cu4 Cu5 Br2 . . . . 161.56(7) ? S5 Cu4 Cu5 Br5 . . . . 160.75(14) ? Br2 Cu4 Cu5 Br5 . . . . -108.23(7) ? Br1 Cu4 Cu5 Br5 . . . . 1.28(8) ? Br3 Cu4 Cu5 Br5 . . . . 101.53(6) ? Cu3 Cu4 Cu5 Br5 . . . . 53.33(7) ? S5 Cu4 Cu5 Br3 . . . . 59.22(15) ? Br2 Cu4 Cu5 Br3 . . . . 150.24(7) ? Br1 Cu4 Cu5 Br3 . . . . -100.25(6) ? Cu3 Cu4 Cu5 Br3 . . . . -48.20(5) ? S5 Cu4 Cu5 Cu2 . . . . 108.87(15) ? Br2 Cu4 Cu5 Cu2 . . . . -160.11(7) ? Br1 Cu4 Cu5 Cu2 . . . . -50.60(7) ? Br3 Cu4 Cu5 Cu2 . . . . 49.65(5) ? Cu3 Cu4 Cu5 Cu2 . . . . 1.45(6) ? S3 Cu2 Cu5 S3 . . . 2_675 11.50(15) ? Br5 Cu2 Cu5 S3 . . . 2_675 -92.99(9) ? Br4 Cu2 Cu5 S3 . . . 2_675 174.96(11) ? Br3 Cu2 Cu5 S3 . . . 2_675 105.26(9) ? Cu3 Cu2 Cu5 S3 . . . 2_675 156.77(9) ? S3 Cu2 Cu5 Br2 . . . . -172.74(11) ? Br5 Cu2 Cu5 Br2 . . . . 82.77(11) ? Br4 Cu2 Cu5 Br2 . . . . -9.28(18) ? Br3 Cu2 Cu5 Br2 . . . . -78.98(10) ? Cu3 Cu2 Cu5 Br2 . . . . -27.47(12) ? S3 Cu2 Cu5 Br5 . . . . 104.49(9) ? Br4 Cu2 Cu5 Br5 . . . . -92.05(11) ? Br3 Cu2 Cu5 Br5 . . . . -161.75(6) ? Cu3 Cu2 Cu5 Br5 . . . . -110.24(6) ? S3 Cu2 Cu5 Br3 . . . . -93.75(9) ? Br5 Cu2 Cu5 Br3 . . . . 161.75(6) ? Br4 Cu2 Cu5 Br3 . . . . 69.70(11) ? Cu3 Cu2 Cu5 Br3 . . . . 51.51(5) ? S3 Cu2 Cu5 Cu4 . . . . -146.79(9) ? Br5 Cu2 Cu5 Cu4 . . . . 108.71(6) ? Br4 Cu2 Cu5 Cu4 . . . . 16.66(12) ? Br3 Cu2 Cu5 Cu4 . . . . -53.04(5) ? Cu3 Cu2 Cu5 Cu4 . . . . -1.52(6) ? C1 S1 Cu8 Br9 . . . . 73.2(3) ? C2 S1 Cu8 Br9 . . . . -34.7(4) ? Cu1 S1 Cu8 Br9 . . . . -165.43(8) ? C1 S1 Cu8 Br10 . . . . -59.6(3) ? C2 S1 Cu8 Br10 . . . . -167.5(3) ? Cu1 S1 Cu8 Br10 . . . . 61.76(12) ? C1 S1 Cu8 Br6 . . . . -172.4(3) ? C2 S1 Cu8 Br6 . . . . 79.7(3) ? Cu1 S1 Cu8 Br6 . . . . -51.08(11) ? C1 S1 Cu8 Cu7 . . . . 139.0(4) ? C2 S1 Cu8 Cu7 . . . . 31.1(4) ? Cu1 S1 Cu8 Cu7 . . . . -99.70(15) ? C1 S1 Cu8 Cu9 . . . . -114.8(3) ? C2 S1 Cu8 Cu9 . . . . 137.3(3) ? Cu1 S1 Cu8 Cu9 . . . . 6.52(12) ? S6 Cu7 Cu8 S1 2_666 . . . -11.9(2) ? Br8 Cu7 Cu8 S1 . . . . 162.44(14) ? Br9 Cu7 Cu8 S1 . . . . -86.35(15) ? Br6 Cu7 Cu8 S1 . . . . 61.03(15) ? Cu10 Cu7 Cu8 S1 . . . . 109.23(15) ? S6 Cu7 Cu8 Br9 2_666 . . . 74.48(12) ? Br8 Cu7 Cu8 Br9 . . . . -111.21(7) ? Br6 Cu7 Cu8 Br9 . . . . 147.38(6) ? Cu10 Cu7 Cu8 Br9 . . . . -164.42(6) ? S6 Cu7 Cu8 Br10 2_666 . . . -173.62(11) ? Br8 Cu7 Cu8 Br10 . . . . 0.69(8) ? Br9 Cu7 Cu8 Br10 . . . . 111.90(7) ? Br6 Cu7 Cu8 Br10 . . . . -100.72(6) ? Cu10 Cu7 Cu8 Br10 . . . . -52.51(7) ? S6 Cu7 Cu8 Br6 2_666 . . . -72.90(12) ? Br8 Cu7 Cu8 Br6 . . . . 101.41(6) ? Br9 Cu7 Cu8 Br6 . . . . -147.38(6) ? Cu10 Cu7 Cu8 Br6 . . . . 48.20(4) ? S6 Cu7 Cu8 Cu9 2_666 . . . -121.27(11) ? Br8 Cu7 Cu8 Cu9 . . . . 53.04(6) ? Br9 Cu7 Cu8 Cu9 . . . . 164.25(7) ? Br6 Cu7 Cu8 Cu9 . . . . -48.37(4) ? Cu10 Cu7 Cu8 Cu9 . . . . -0.16(5) ? C5 S2 Cu9 Br7 . . . . 51.1(3) ? C6 S2 Cu9 Br7 . . . . -57.7(4) ? Cu1 S2 Cu9 Br7 . . . . 171.91(8) ? C5 S2 Cu9 Br10 . . . . -171.2(3) ? C6 S2 Cu9 Br10 . . . . 80.0(4) ? Cu1 S2 Cu9 Br10 . . . . -50.42(12) ? C5 S2 Cu9 Br6 . . . . -59.8(3) ? C6 S2 Cu9 Br6 . . . . -168.6(4) ? Cu1 S2 Cu9 Br6 . . . . 60.99(11) ? C5 S2 Cu9 Cu10 . . . . -18.8(4) ? C6 S2 Cu9 Cu10 . . . . -127.7(4) ? Cu1 S2 Cu9 Cu10 . . . . 101.95(14) ? C5 S2 Cu9 Cu8 . . . . -117.1(3) ? C6 S2 Cu9 Cu8 . . . . 134.0(4) ? Cu1 S2 Cu9 Cu8 . . . . 3.66(11) ? S1 Cu8 Cu9 S2 . . . . -5.78(10) ? Br9 Cu8 Cu9 S2 . . . . 162.23(11) ? Br10 Cu8 Cu9 S2 . . . . -110.49(8) ? Br6 Cu8 Cu9 S2 . . . . 91.83(7) ? Cu7 Cu8 Cu9 S2 . . . . 140.63(8) ? S1 Cu8 Cu9 Br7 . . . . -168.93(10) ? Br9 Cu8 Cu9 Br7 . . . . -0.93(18) ? Br10 Cu8 Cu9 Br7 . . . . 86.35(11) ? Br6 Cu8 Cu9 Br7 . . . . -71.33(10) ? Cu7 Cu8 Cu9 Br7 . . . . -22.52(12) ? S1 Cu8 Cu9 Br10 . . . . 104.72(8) ? Br9 Cu8 Cu9 Br10 . . . . -87.28(11) ? Br6 Cu8 Cu9 Br10 . . . . -157.68(6) ? Cu7 Cu8 Cu9 Br10 . . . . -108.88(6) ? S1 Cu8 Cu9 Br6 . . . . -97.60(8) ? Br9 Cu8 Cu9 Br6 . . . . 70.40(11) ? Br10 Cu8 Cu9 Br6 . . . . 157.68(6) ? Cu7 Cu8 Cu9 Br6 . . . . 48.80(5) ? S1 Cu8 Cu9 Cu10 . . . . -146.24(8) ? Br9 Cu8 Cu9 Cu10 . . . . 21.77(12) ? Br10 Cu8 Cu9 Cu10 . . . . 109.05(6) ? Br6 Cu8 Cu9 Cu10 . . . . -48.63(5) ? Cu7 Cu8 Cu9 Cu10 . . . . 0.17(6) ? C22 S6 Cu10 Br7 . . . . -28.8(4) ? C21 S6 Cu10 Br7 . . . . 74.4(5) ? Cu7 S6 Cu10 Br7 2_666 . . . -158.39(14) ? C22 S6 Cu10 Br8 . . . . -153.9(4) ? C21 S6 Cu10 Br8 . . . . -50.7(5) ? Cu7 S6 Cu10 Br8 2_666 . . . 76.50(17) ? C22 S6 Cu10 Br6 . . . . 86.8(4) ? C21 S6 Cu10 Br6 . . . . -170.0(5) ? Cu7 S6 Cu10 Br6 2_666 . . . -42.84(18) ? C22 S6 Cu10 Cu9 . . . . 21.9(4) ? C21 S6 Cu10 Cu9 . . . . 125.1(5) ? Cu7 S6 Cu10 Cu9 2_666 . . . -107.74(18) ? C22 S6 Cu10 Cu7 . . . . 148.5(4) ? C21 S6 Cu10 Cu7 . . . . -108.3(5) ? Cu7 S6 Cu10 Cu7 2_666 . . . 18.89(19) ? S2 Cu9 Cu10 S6 . . . . 29.0(2) ? Br7 Cu9 Cu10 S6 . . . . -65.76(14) ? Br10 Cu9 Cu10 S6 . . . . -177.39(13) ? Br6 Cu9 Cu10 S6 . . . . 81.28(14) ? Cu8 Cu9 Cu10 S6 . . . . 130.95(14) ? S2 Cu9 Cu10 Br7 . . . . 94.81(13) ? Br10 Cu9 Cu10 Br7 . . . . -111.62(6) ? Br6 Cu9 Cu10 Br7 . . . . 147.04(6) ? Cu8 Cu9 Cu10 Br7 . . . . -163.28(6) ? S2 Cu9 Cu10 Br8 . . . . -155.12(12) ? Br7 Cu9 Cu10 Br8 . . . . 110.07(6) ? Br10 Cu9 Cu10 Br8 . . . . -1.56(7) ? Br6 Cu9 Cu10 Br8 . . . . -102.89(6) ? Cu8 Cu9 Cu10 Br8 . . . . -53.22(6) ? S2 Cu9 Cu10 Br6 . . . . -52.23(12) ? Br7 Cu9 Cu10 Br6 . . . . -147.04(6) ? Br10 Cu9 Cu10 Br6 . . . . 101.33(6) ? Cu8 Cu9 Cu10 Br6 . . . . 49.67(5) ? S2 Cu9 Cu10 Cu7 . . . . -102.07(13) ? Br7 Cu9 Cu10 Cu7 . . . . 163.12(6) ? Br10 Cu9 Cu10 Cu7 . . . . 51.49(6) ? Br6 Cu9 Cu10 Cu7 . . . . -49.84(5) ? Cu8 Cu9 Cu10 Cu7 . . . . -0.17(6) ? S6 Cu7 Cu10 S6 2_666 . . . -14.51(15) ? Br8 Cu7 Cu10 S6 . . . . 99.16(9) ? Br9 Cu7 Cu10 S6 . . . . -171.77(11) ? Br6 Cu7 Cu10 S6 . . . . -101.06(9) ? Cu8 Cu7 Cu10 S6 . . . . -152.16(9) ? S6 Cu7 Cu10 Br7 2_666 . . . 161.13(11) ? Br8 Cu7 Cu10 Br7 . . . . -85.20(11) ? Br9 Cu7 Cu10 Br7 . . . . 3.87(18) ? Br6 Cu7 Cu10 Br7 . . . . 74.58(11) ? Cu8 Cu7 Cu10 Br7 . . . . 23.47(12) ? S6 Cu7 Cu10 Br8 2_666 . . . -113.67(9) ? Br9 Cu7 Cu10 Br8 . . . . 89.07(10) ? Br6 Cu7 Cu10 Br8 . . . . 159.78(6) ? Cu8 Cu7 Cu10 Br8 . . . . 108.67(6) ? S6 Cu7 Cu10 Br6 2_666 . . . 86.55(9) ? Br8 Cu7 Cu10 Br6 . . . . -159.78(6) ? Br9 Cu7 Cu10 Br6 . . . . -70.71(10) ? Cu8 Cu7 Cu10 Br6 . . . . -51.10(5) ? S6 Cu7 Cu10 Cu9 2_666 . . . 137.83(9) ? Br8 Cu7 Cu10 Cu9 . . . . -108.50(6) ? Br9 Cu7 Cu10 Cu9 . . . . -19.43(12) ? Br6 Cu7 Cu10 Cu9 . . . . 51.28(5) ? Cu8 Cu7 Cu10 Cu9 . . . . 0.17(6) ? S1 Cu1 Br1 Cu3 . . . . 82.11(9) ? S2 Cu1 Br1 Cu3 . . . . -160.44(8) ? Br5 Cu1 Br1 Cu3 . . . . -39.36(8) ? S1 Cu1 Br1 Cu4 . . . . 157.62(8) ? S2 Cu1 Br1 Cu4 . . . . -84.94(9) ? Br5 Cu1 Br1 Cu4 . . . . 36.15(7) ? S4 Cu3 Br1 Cu1 . . . . -173.25(9) ? Br4 Cu3 Br1 Cu1 . . . . -36.35(9) ? Br3 Cu3 Br1 Cu1 . . . . 79.50(6) ? Cu2 Cu3 Br1 Cu1 . . . . 21.95(7) ? Cu4 Cu3 Br1 Cu1 . . . . 99.83(6) ? S4 Cu3 Br1 Cu4 . . . . 86.92(9) ? Br4 Cu3 Br1 Cu4 . . . . -136.18(8) ? Br3 Cu3 Br1 Cu4 . . . . -20.34(5) ? Cu2 Cu3 Br1 Cu4 . . . . -77.89(6) ? S5 Cu4 Br1 Cu1 . . . . 171.29(8) ? Br2 Cu4 Br1 Cu1 . . . . 38.99(8) ? Br3 Cu4 Br1 Cu1 . . . . -79.42(6) ? Cu5 Cu4 Br1 Cu1 . . . . -21.02(7) ? Cu3 Cu4 Br1 Cu1 . . . . -100.21(6) ? S5 Cu4 Br1 Cu3 . . . . -88.49(9) ? Br2 Cu4 Br1 Cu3 . . . . 139.20(7) ? Br3 Cu4 Br1 Cu3 . . . . 20.79(5) ? Cu5 Cu4 Br1 Cu3 . . . . 79.19(6) ? S5 Cu4 Br2 Cu5 . . . . 139.32(10) ? Br1 Cu4 Br2 Cu5 . . . . -93.13(7) ? Br3 Cu4 Br2 Cu5 . . . . 25.41(6) ? Cu3 Cu4 Br2 Cu5 . . . . -31.91(12) ? S3 Cu5 Br2 Cu4 2_675 . . . -151.81(10) ? Br5 Cu5 Br2 Cu4 . . . . 92.38(7) ? Br3 Cu5 Br2 Cu4 . . . . -27.17(6) ? Cu2 Cu5 Br2 Cu4 . . . . 32.29(10) ? S3 Cu5 Br3 Cu2 2_675 . . . -101.33(9) ? Br2 Cu5 Br3 Cu2 . . . . 138.49(7) ? Br5 Cu5 Br3 Cu2 . . . . 15.25(5) ? Cu4 Cu5 Br3 Cu2 . . . . 112.96(6) ? S3 Cu5 Br3 Cu4 2_675 . . . 145.71(10) ? Br2 Cu5 Br3 Cu4 . . . . 25.53(6) ? Br5 Cu5 Br3 Cu4 . . . . -97.71(6) ? Cu2 Cu5 Br3 Cu4 . . . . -112.96(6) ? S3 Cu5 Br3 Cu3 2_675 . . . -157.74(9) ? Br2 Cu5 Br3 Cu3 . . . . 82.08(7) ? Br5 Cu5 Br3 Cu3 . . . . -41.16(7) ? Cu4 Cu5 Br3 Cu3 . . . . 56.55(5) ? Cu2 Cu5 Br3 Cu3 . . . . -56.41(5) ? S3 Cu2 Br3 Cu5 . . . . 106.08(8) ? Br5 Cu2 Br3 Cu5 . . . . -15.66(5) ? Br4 Cu2 Br3 Cu5 . . . . -143.50(7) ? Cu3 Cu2 Br3 Cu5 . . . . -115.36(6) ? S3 Cu2 Br3 Cu4 . . . . 163.26(8) ? Br5 Cu2 Br3 Cu4 . . . . 41.52(6) ? Br4 Cu2 Br3 Cu4 . . . . -86.32(6) ? Cu3 Cu2 Br3 Cu4 . . . . -58.18(5) ? Cu5 Cu2 Br3 Cu4 . . . . 57.18(5) ? S3 Cu2 Br3 Cu3 . . . . -138.56(9) ? Br5 Cu2 Br3 Cu3 . . . . 99.69(6) ? Br4 Cu2 Br3 Cu3 . . . . -28.14(5) ? Cu5 Cu2 Br3 Cu3 . . . . 115.36(6) ? S5 Cu4 Br3 Cu5 . . . . -149.35(9) ? Br2 Cu4 Br3 Cu5 . . . . -25.66(6) ? Br1 Cu4 Br3 Cu5 . . . . 97.71(6) ? Cu3 Cu4 Br3 Cu5 . . . . 117.52(6) ? S5 Cu4 Br3 Cu2 . . . . 149.48(8) ? Br2 Cu4 Br3 Cu2 . . . . -86.83(7) ? Br1 Cu4 Br3 Cu2 . . . . 36.54(7) ? Cu5 Cu4 Br3 Cu2 . . . . -61.17(5) ? Cu3 Cu4 Br3 Cu2 . . . . 56.35(5) ? S5 Cu4 Br3 Cu3 . . . . 93.13(8) ? Br2 Cu4 Br3 Cu3 . . . . -143.18(7) ? Br1 Cu4 Br3 Cu3 . . . . -19.81(5) ? Cu5 Cu4 Br3 Cu3 . . . . -117.52(6) ? S4 Cu3 Br3 Cu5 . . . . -150.48(8) ? Br4 Cu3 Br3 Cu5 . . . . 88.59(7) ? Br1 Cu3 Br3 Cu5 . . . . -34.90(7) ? Cu2 Cu3 Br3 Cu5 . . . . 59.98(6) ? Cu4 Cu3 Br3 Cu5 . . . . -54.60(5) ? S4 Cu3 Br3 Cu2 . . . . 149.54(9) ? Br4 Cu3 Br3 Cu2 . . . . 28.61(5) ? Br1 Cu3 Br3 Cu2 . . . . -94.88(6) ? Cu4 Cu3 Br3 Cu2 . . . . -114.58(6) ? S4 Cu3 Br3 Cu4 . . . . -95.89(8) ? Br4 Cu3 Br3 Cu4 . . . . 143.19(7) ? Br1 Cu3 Br3 Cu4 . . . . 19.70(5) ? Cu2 Cu3 Br3 Cu4 . . . . 114.58(6) ? S4 Cu3 Br4 Cu2 . . . . -137.32(11) ? Br1 Cu3 Br4 Cu2 . . . . 88.06(7) ? Br3 Cu3 Br4 Cu2 . . . . -28.45(5) ? Cu4 Cu3 Br4 Cu2 . . . . 24.55(11) ? S3 Cu2 Br4 Cu3 . . . . 141.49(9) ? Br5 Cu2 Br4 Cu3 . . . . -91.17(7) ? Br3 Cu2 Br4 Cu3 . . . . 30.32(6) ? Cu5 Cu2 Br4 Cu3 . . . . -22.68(11) ? S3 Cu2 Br5 Cu1 . . . . 159.40(8) ? Br4 Cu2 Br5 Cu1 . . . . 36.72(8) ? Br3 Cu2 Br5 Cu1 . . . . -84.24(6) ? Cu3 Cu2 Br5 Cu1 . . . . -21.05(7) ? Cu5 Cu2 Br5 Cu1 . . . . -99.79(6) ? S3 Cu2 Br5 Cu5 . . . . -100.82(9) ? Br4 Cu2 Br5 Cu5 . . . . 136.51(7) ? Br3 Cu2 Br5 Cu5 . . . . 15.55(5) ? Cu3 Cu2 Br5 Cu5 . . . . 78.74(6) ? S1 Cu1 Br5 Cu2 . . . . -85.21(8) ? S2 Cu1 Br5 Cu2 . . . . 158.66(8) ? Br1 Cu1 Br5 Cu2 . . . . 38.14(7) ? S1 Cu1 Br5 Cu5 . . . . -158.45(8) ? S2 Cu1 Br5 Cu5 . . . . 85.41(8) ? Br1 Cu1 Br5 Cu5 . . . . -35.10(7) ? S3 Cu5 Br5 Cu2 2_675 . . . 106.69(8) ? Br2 Cu5 Br5 Cu2 . . . . -136.53(7) ? Br3 Cu5 Br5 Cu2 . . . . -15.74(5) ? Cu4 Cu5 Br5 Cu2 . . . . -78.63(6) ? S3 Cu5 Br5 Cu1 2_675 . . . -155.71(8) ? Br2 Cu5 Br5 Cu1 . . . . -38.94(7) ? Br3 Cu5 Br5 Cu1 . . . . 81.85(6) ? Cu4 Cu5 Br5 Cu1 . . . . 18.96(7) ? Cu2 Cu5 Br5 Cu1 . . . . 97.59(6) ? S6 Cu10 Br6 Cu7 . . . . 102.06(8) ? Br7 Cu10 Br6 Cu7 . . . . -142.92(6) ? Br8 Cu10 Br6 Cu7 . . . . -17.21(5) ? Cu9 Cu10 Br6 Cu7 . . . . -115.31(6) ? S6 Cu10 Br6 Cu9 . . . . -142.63(9) ? Br7 Cu10 Br6 Cu9 . . . . -27.61(5) ? Br8 Cu10 Br6 Cu9 . . . . 98.11(6) ? Cu7 Cu10 Br6 Cu9 . . . . 115.31(6) ? S6 Cu10 Br6 Cu8 . . . . 159.14(8) ? Br7 Cu10 Br6 Cu8 . . . . -85.84(6) ? Br8 Cu10 Br6 Cu8 . . . . 39.88(6) ? Cu9 Cu10 Br6 Cu8 . . . . -58.23(5) ? Cu7 Cu10 Br6 Cu8 . . . . 57.09(5) ? S6 Cu7 Br6 Cu10 2_666 . . . -110.81(8) ? Br8 Cu7 Br6 Cu10 . . . . 17.22(5) ? Br9 Cu7 Br6 Cu10 . . . . 140.77(6) ? Cu8 Cu7 Br6 Cu10 . . . . 113.95(5) ? S6 Cu7 Br6 Cu9 2_666 . . . -167.44(8) ? Br8 Cu7 Br6 Cu9 . . . . -39.41(7) ? Br9 Cu7 Br6 Cu9 . . . . 84.14(6) ? Cu8 Cu7 Br6 Cu9 . . . . 57.32(5) ? Cu10 Cu7 Br6 Cu9 . . . . -56.63(5) ? S6 Cu7 Br6 Cu8 2_666 . . . 135.24(8) ? Br8 Cu7 Br6 Cu8 . . . . -96.73(6) ? Br9 Cu7 Br6 Cu8 . . . . 26.82(5) ? Cu10 Cu7 Br6 Cu8 . . . . -113.95(5) ? S2 Cu9 Br6 Cu10 . . . . 149.24(8) ? Br7 Cu9 Br6 Cu10 . . . . 28.00(5) ? Br10 Cu9 Br6 Cu10 . . . . -95.80(6) ? Cu8 Cu9 Br6 Cu10 . . . . -114.45(6) ? S2 Cu9 Br6 Cu7 . . . . -152.19(7) ? Br7 Cu9 Br6 Cu7 . . . . 86.57(6) ? Br10 Cu9 Br6 Cu7 . . . . -37.23(7) ? Cu10 Cu9 Br6 Cu7 . . . . 58.57(5) ? Cu8 Cu9 Br6 Cu7 . . . . -55.88(5) ? S2 Cu9 Br6 Cu8 . . . . -96.31(8) ? Br7 Cu9 Br6 Cu8 . . . . 142.45(7) ? Br10 Cu9 Br6 Cu8 . . . . 18.65(5) ? Cu10 Cu9 Br6 Cu8 . . . . 114.45(6) ? S1 Cu8 Br6 Cu10 . . . . 151.82(7) ? Br9 Cu8 Br6 Cu10 . . . . -86.68(6) ? Br10 Cu8 Br6 Cu10 . . . . 38.19(7) ? Cu7 Cu8 Br6 Cu10 . . . . -59.23(5) ? Cu9 Cu8 Br6 Cu10 . . . . 56.90(5) ? S1 Cu8 Br6 Cu7 . . . . -148.95(8) ? Br9 Cu8 Br6 Cu7 . . . . -27.44(5) ? Br10 Cu8 Br6 Cu7 . . . . 97.43(6) ? Cu9 Cu8 Br6 Cu7 . . . . 116.14(5) ? S1 Cu8 Br6 Cu9 . . . . 94.92(8) ? Br9 Cu8 Br6 Cu9 . . . . -143.58(7) ? Br10 Cu8 Br6 Cu9 . . . . -18.71(5) ? Cu7 Cu8 Br6 Cu9 . . . . -116.14(5) ? S2 Cu9 Br7 Cu10 . . . . -133.48(9) ? Br10 Cu9 Br7 Cu10 . . . . 90.56(7) ? Br6 Cu9 Br7 Cu10 . . . . -27.69(5) ? Cu8 Cu9 Br7 Cu10 . . . . 27.59(10) ? S6 Cu10 Br7 Cu9 . . . . 146.69(9) ? Br8 Cu10 Br7 Cu9 . . . . -92.34(7) ? Br6 Cu10 Br7 Cu9 . . . . 29.40(6) ? Cu7 Cu10 Br7 Cu9 . . . . -29.05(11) ? S6 Cu7 Br8 Cu6 2_666 . . . -165.55(9) ? Br9 Cu7 Br8 Cu6 . . . . -37.07(8) ? Br6 Cu7 Br8 Cu6 . . . . 80.13(6) ? Cu8 Cu7 Br8 Cu6 . . . . 19.30(7) ? Cu10 Cu7 Br8 Cu6 . . . . 97.28(6) ? S6 Cu7 Br8 Cu10 2_666 . . . 97.17(10) ? Br9 Cu7 Br8 Cu10 . . . . -134.36(7) ? Br6 Cu7 Br8 Cu10 . . . . -17.15(5) ? Cu8 Cu7 Br8 Cu10 . . . . -77.98(6) ? S5 Cu6 Br8 Cu7 1_545 . . . -157.12(8) ? S4 Cu6 Br8 Cu7 1_545 . . . 84.35(9) ? Br10 Cu6 Br8 Cu7 . . . . -35.43(7) ? S5 Cu6 Br8 Cu10 1_545 . . . -84.12(9) ? S4 Cu6 Br8 Cu10 1_545 . . . 157.35(8) ? Br10 Cu6 Br8 Cu10 . . . . 37.57(7) ? S6 Cu10 Br8 Cu7 . . . . -101.76(8) ? Br7 Cu10 Br8 Cu7 . . . . 138.70(7) ? Br6 Cu10 Br8 Cu7 . . . . 17.99(5) ? Cu9 Cu10 Br8 Cu7 . . . . 80.79(6) ? S6 Cu10 Br8 Cu6 . . . . 157.45(8) ? Br7 Cu10 Br8 Cu6 . . . . 37.90(7) ? Br6 Cu10 Br8 Cu6 . . . . -82.80(6) ? Cu9 Cu10 Br8 Cu6 . . . . -20.01(7) ? Cu7 Cu10 Br8 Cu6 . . . . -100.80(6) ? S1 Cu8 Br9 Cu7 . . . . 140.33(10) ? Br10 Cu8 Br9 Cu7 . . . . -90.83(7) ? Br6 Cu8 Br9 Cu7 . . . . 27.99(5) ? Cu9 Cu8 Br9 Cu7 . . . . -26.57(11) ? S6 Cu7 Br9 Cu8 2_666 . . . -133.83(9) ? Br8 Cu7 Br9 Cu8 . . . . 89.62(7) ? Br6 Cu7 Br9 Cu8 . . . . -28.45(5) ? Cu10 Cu7 Br9 Cu8 . . . . 24.58(10) ? S1 Cu8 Br10 Cu9 . . . . -90.22(9) ? Br9 Cu8 Br10 Cu9 . . . . 137.38(8) ? Br6 Cu8 Br10 Cu9 . . . . 19.32(6) ? Cu7 Cu8 Br10 Cu9 . . . . 78.83(6) ? S1 Cu8 Br10 Cu6 . . . . 170.72(8) ? Br9 Cu8 Br10 Cu6 . . . . 38.32(8) ? Br6 Cu8 Br10 Cu6 . . . . -79.74(7) ? Cu7 Cu8 Br10 Cu6 . . . . -20.23(7) ? Cu9 Cu8 Br10 Cu6 . . . . -99.06(6) ? S2 Cu9 Br10 Cu8 . . . . 84.79(8) ? Br7 Cu9 Br10 Cu8 . . . . -136.53(7) ? Br6 Cu9 Br10 Cu8 . . . . -19.45(6) ? Cu10 Cu9 Br10 Cu8 . . . . -77.28(6) ? S2 Cu9 Br10 Cu6 . . . . -175.51(8) ? Br7 Cu9 Br10 Cu6 . . . . -36.83(8) ? Br6 Cu9 Br10 Cu6 . . . . 80.25(6) ? Cu10 Cu9 Br10 Cu6 . . . . 22.43(7) ? Cu8 Cu9 Br10 Cu6 . . . . 99.70(6) ? S5 Cu6 Br10 Cu8 1_545 . . . 157.65(8) ? S4 Cu6 Br10 Cu8 1_545 . . . -87.38(8) ? Br8 Cu6 Br10 Cu8 . . . . 35.60(8) ? S5 Cu6 Br10 Cu9 1_545 . . . 82.90(8) ? S4 Cu6 Br10 Cu9 1_545 . . . -162.13(8) ? Br8 Cu6 Br10 Cu9 . . . . -39.15(7) ? _database_code_depnum_ccdc_archive 'CCDC 947670'