# Supplementary Material (ESI) for New Journal of Chemistry # This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2011 data_global _journal_name_full 'New J.Chem.' _journal_coden_cambridge 0440 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Marek M. Kubicki' _publ_contact_author_email marek.kubicki@u-bourgogne.fr _publ_author_name 'Michael Knorr' data_10mkcuis2bu115k _database_code_depnum_ccdc_archive 'CCDC 801246' #TrackingRef 'nbutbu115k.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H52 Cu4 I4 S4' _chemical_formula_sum 'C24 H52 Cu4 I4 S4' _chemical_formula_weight 1230.66 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 20.5139(4) _cell_length_b 12.3909(3) _cell_length_c 15.0847(3) _cell_angle_alpha 90.00 _cell_angle_beta 98.9580(10) _cell_angle_gamma 90.00 _cell_volume 3787.55(14) _cell_formula_units_Z 4 _cell_measurement_temperature 115(2) _cell_measurement_reflns_used 8671 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description Prism _exptl_crystal_colour Colourless _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.06 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.158 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 5.711 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3676 _exptl_absorpt_correction_T_max 0.6092 _exptl_absorpt_process_details 'R.H. Blessing, acta cryst. (1995), a51, 33-38' _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 'Nonius Kappa Apex II' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 31926 _diffrn_reflns_av_R_equivalents 0.0570 _diffrn_reflns_av_sigmaI/netI 0.0427 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 1.93 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8680 _reflns_number_gt 7637 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _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^)+(0.0150P)^2^+30.1308P] 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 8680 _refine_ls_number_parameters 329 _refine_ls_number_restraints 0 _refine_ls_number_constraints 0 _refine_ls_R_factor_all 0.0479 _refine_ls_R_factor_gt 0.0396 _refine_ls_wR_factor_ref 0.0859 _refine_ls_wR_factor_gt 0.0821 _refine_ls_goodness_of_fit_ref 1.162 _refine_ls_restrained_S_all 1.162 _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 C1 C -0.0438(3) -1.3767(6) 0.2420(5) 0.0289(15) Uani 1 1 d . . . H1A H -0.0732 -1.3493 0.2822 0.043 Uiso 1 1 calc R . . H1B H -0.0224 -1.4431 0.2670 0.043 Uiso 1 1 calc R . . H1C H -0.0695 -1.3920 0.1830 0.043 Uiso 1 1 calc R . . C2 C 0.0086(3) -1.2925(5) 0.2322(4) 0.0196(12) Uani 1 1 d . . . H2A H 0.0377 -1.3203 0.1910 0.024 Uiso 1 1 calc R . . H2B H -0.0132 -1.2264 0.2052 0.024 Uiso 1 1 calc R . . C3 C 0.0501(3) -1.2640(5) 0.3213(4) 0.0180(12) Uani 1 1 d . . . H3A H 0.0702 -1.3308 0.3493 0.022 Uiso 1 1 calc R . . H3B H 0.0209 -1.2340 0.3616 0.022 Uiso 1 1 calc R . . C4 C 0.1046(3) -1.1832(5) 0.3139(4) 0.0194(12) Uani 1 1 d . . . H4A H 0.1290 -1.1674 0.3744 0.023 Uiso 1 1 calc R . . H4B H 0.0851 -1.1149 0.2880 0.023 Uiso 1 1 calc R . . C5 C 0.2285(3) -1.1377(4) 0.2614(4) 0.0146(11) Uani 1 1 d . . . H5A H 0.2526 -1.1465 0.3231 0.018 Uiso 1 1 calc R . . H5B H 0.2599 -1.1523 0.2192 0.018 Uiso 1 1 calc R . . C6 C 0.2042(3) -1.0210(4) 0.2489(4) 0.0147(11) Uani 1 1 d . . . H6A H 0.1840 -0.9989 0.3015 0.018 Uiso 1 1 calc R . . H6B H 0.1699 -1.0164 0.1950 0.018 Uiso 1 1 calc R . . C7 C 0.2612(3) -0.9433(4) 0.2381(4) 0.0158(11) Uani 1 1 d . . . H7A H 0.3020 -0.9666 0.2774 0.019 Uiso 1 1 calc R . . H7B H 0.2696 -0.9446 0.1752 0.019 Uiso 1 1 calc R . . C8 C 0.2432(3) -0.8294(4) 0.2630(4) 0.0151(11) Uani 1 1 d . . . H8A H 0.2500 -0.8232 0.3292 0.018 Uiso 1 1 calc R . . H8B H 0.1957 -0.8176 0.2411 0.018 Uiso 1 1 calc R . . C9 C 0.3738(3) -0.7668(5) 0.2544(4) 0.0215(13) Uani 1 1 d . . . H9A H 0.3825 -0.7732 0.3206 0.026 Uiso 1 1 calc R . . H9B H 0.3811 -0.8382 0.2283 0.026 Uiso 1 1 calc R . . C10 C 0.4206(3) -0.6828(6) 0.2229(5) 0.0288(15) Uani 1 1 d . . . H10A H 0.4142 -0.6819 0.1565 0.035 Uiso 1 1 calc R . . H10B H 0.4093 -0.6103 0.2436 0.035 Uiso 1 1 calc R . . C11 C 0.4925(3) -0.7071(6) 0.2587(5) 0.0314(16) Uani 1 1 d . . . H11A H 0.4986 -0.7097 0.3251 0.038 Uiso 1 1 calc R . . H11B H 0.5040 -0.7789 0.2370 0.038 Uiso 1 1 calc R . . C12 C 0.5389(4) -0.6234(7) 0.2299(5) 0.0385(19) Uani 1 1 d . . . H12A H 0.5286 -0.5524 0.2527 0.058 Uiso 1 1 calc R . . H12B H 0.5336 -0.6211 0.1642 0.058 Uiso 1 1 calc R . . H12C H 0.5846 -0.6425 0.2541 0.058 Uiso 1 1 calc R . . C13 C 0.0876(3) -1.0660(5) 0.5316(5) 0.0255(14) Uani 1 1 d . . . H13A H 0.0501 -1.0634 0.4827 0.038 Uiso 1 1 calc R . . H13B H 0.0720 -1.0536 0.5889 0.038 Uiso 1 1 calc R . . H13C H 0.1087 -1.1370 0.5325 0.038 Uiso 1 1 calc R . . C14 C 0.1372(3) -0.9792(5) 0.5172(4) 0.0209(13) Uani 1 1 d . . . H14A H 0.1506 -0.9894 0.4575 0.025 Uiso 1 1 calc R . . H14B H 0.1771 -0.9873 0.5631 0.025 Uiso 1 1 calc R . . C15 C 0.1096(3) -0.8660(4) 0.5230(4) 0.0179(12) Uani 1 1 d . . . H15A H 0.1020 -0.8519 0.5852 0.021 Uiso 1 1 calc R . . H15B H 0.0667 -0.8605 0.4829 0.021 Uiso 1 1 calc R . . C16 C 0.1572(3) -0.7808(5) 0.4958(4) 0.0193(12) Uani 1 1 d . . . H16A H 0.1526 -0.7792 0.4295 0.023 Uiso 1 1 calc R . . H16B H 0.2030 -0.8030 0.5193 0.023 Uiso 1 1 calc R . . C17 C 0.0571(3) -0.6219(5) 0.4918(4) 0.0155(11) Uani 1 1 d . . . H17A H 0.0496 -0.6321 0.4259 0.019 Uiso 1 1 calc R . . H17B H 0.0296 -0.6751 0.5182 0.019 Uiso 1 1 calc R . . C18 C 0.0368(3) -0.5087(5) 0.5138(4) 0.0154(11) Uani 1 1 d . . . H18A H 0.0612 -0.4558 0.4824 0.018 Uiso 1 1 calc R . . H18B H 0.0486 -0.4962 0.5792 0.018 Uiso 1 1 calc R . . C19 C 0.4923(3) -0.4728(5) 0.4554(4) 0.0208(13) Uani 1 1 d . . . H19A H 0.4551 -0.5109 0.4186 0.025 Uiso 1 1 calc R . . H19B H 0.5311 -0.4782 0.4240 0.025 Uiso 1 1 calc R . . C20 C 0.4738(3) -0.3522(5) 0.4633(4) 0.0193(12) Uani 1 1 d . . . H20A H 0.4652 -0.3198 0.4026 0.023 Uiso 1 1 calc R . . H20B H 0.5116 -0.3134 0.4982 0.023 Uiso 1 1 calc R . . C21 C 0.3770(3) -0.1990(4) 0.4823(4) 0.0188(12) Uani 1 1 d . . . H21A H 0.3773 -0.1930 0.4169 0.023 Uiso 1 1 calc R . . H21B H 0.3311 -0.1869 0.4928 0.023 Uiso 1 1 calc R . . C22 C 0.4209(3) -0.1095(5) 0.5300(4) 0.0207(13) Uani 1 1 d . . . H22A H 0.4197 -0.1128 0.5953 0.025 Uiso 1 1 calc R . . H22B H 0.4671 -0.1212 0.5206 0.025 Uiso 1 1 calc R . . C23 C 0.3977(3) 0.0018(5) 0.4941(5) 0.0266(14) Uani 1 1 d . . . H23A H 0.4272 0.0572 0.5260 0.032 Uiso 1 1 calc R . . H23B H 0.4019 0.0056 0.4297 0.032 Uiso 1 1 calc R . . C24 C 0.3265(3) 0.0290(5) 0.5044(5) 0.0293(15) Uani 1 1 d . . . H24A H 0.3198 0.0151 0.5663 0.044 Uiso 1 1 calc R . . H24B H 0.2961 -0.0159 0.4633 0.044 Uiso 1 1 calc R . . H24C H 0.3178 0.1054 0.4900 0.044 Uiso 1 1 calc R . . Cu1 Cu 0.27213(4) -0.57740(6) 0.30699(5) 0.01766(15) Uani 1 1 d . . . Cu2 Cu 0.20474(3) -0.54310(6) 0.44932(5) 0.01606(15) Uani 1 1 d . . . Cu3 Cu 0.20910(4) -0.38584(6) 0.31922(5) 0.01652(15) Uani 1 1 d . . . Cu4 Cu 0.31701(3) -0.43295(6) 0.43725(5) 0.01673(15) Uani 1 1 d . . . I1 I 0.138898(18) -0.56512(3) 0.28204(2) 0.01580(8) Uani 1 1 d . . . I2 I 0.323783(18) -0.64044(3) 0.47680(3) 0.01551(8) Uani 1 1 d . . . I3 I 0.212893(18) -0.33875(3) 0.49677(2) 0.01503(8) Uani 1 1 d . . . I4 I 0.326974(19) -0.39541(3) 0.26329(3) 0.01633(9) Uani 1 1 d . . . S1 S 0.16181(7) -1.23662(11) 0.24265(9) 0.0137(3) Uani 1 1 d . . . S2 S 0.29002(7) -0.72331(11) 0.21834(10) 0.0162(3) Uani 1 1 d . . . S3 S 0.14394(7) -0.64497(11) 0.53579(9) 0.0139(3) Uani 1 1 d . . . S4 S 0.40134(7) -0.33511(11) 0.51778(10) 0.0159(3) 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 0.019(3) 0.039(4) 0.027(3) -0.002(3) -0.003(3) -0.011(3) C2 0.017(3) 0.024(3) 0.019(3) 0.003(2) 0.005(2) -0.002(2) C3 0.014(3) 0.015(3) 0.026(3) 0.000(2) 0.009(2) 0.001(2) C4 0.020(3) 0.014(3) 0.025(3) -0.003(2) 0.009(3) -0.004(2) C5 0.013(3) 0.011(3) 0.020(3) 0.002(2) 0.004(2) -0.002(2) C6 0.017(3) 0.008(2) 0.020(3) -0.002(2) 0.007(2) -0.001(2) C7 0.018(3) 0.012(3) 0.019(3) 0.001(2) 0.005(2) 0.000(2) C8 0.017(3) 0.009(2) 0.021(3) 0.000(2) 0.006(2) -0.001(2) C9 0.023(3) 0.016(3) 0.028(3) -0.003(3) 0.010(3) 0.000(2) C10 0.020(3) 0.031(4) 0.036(4) 0.003(3) 0.005(3) 0.004(3) C11 0.021(3) 0.038(4) 0.034(4) 0.004(3) 0.004(3) -0.003(3) C12 0.026(4) 0.054(5) 0.039(4) -0.005(4) 0.018(3) -0.012(3) C13 0.038(4) 0.010(3) 0.033(4) 0.002(3) 0.017(3) 0.000(3) C14 0.025(3) 0.016(3) 0.024(3) 0.000(2) 0.011(3) 0.001(2) C15 0.018(3) 0.014(3) 0.024(3) 0.002(2) 0.011(2) 0.001(2) C16 0.020(3) 0.016(3) 0.023(3) -0.001(2) 0.008(2) 0.004(2) C17 0.010(3) 0.016(3) 0.021(3) 0.000(2) 0.004(2) -0.003(2) C18 0.016(3) 0.015(3) 0.015(3) 0.001(2) 0.002(2) 0.006(2) C19 0.011(3) 0.023(3) 0.029(3) -0.002(3) 0.006(2) 0.002(2) C20 0.013(3) 0.012(3) 0.033(3) 0.000(2) 0.006(2) 0.003(2) C21 0.017(3) 0.010(3) 0.029(3) -0.005(2) 0.003(2) 0.000(2) C22 0.015(3) 0.014(3) 0.034(3) -0.009(3) 0.006(3) -0.005(2) C23 0.036(4) 0.015(3) 0.032(4) -0.003(3) 0.014(3) -0.005(3) C24 0.030(4) 0.019(3) 0.039(4) 0.001(3) 0.010(3) 0.005(3) Cu1 0.0215(4) 0.0107(3) 0.0221(4) -0.0027(3) 0.0074(3) -0.0012(3) Cu2 0.0156(3) 0.0132(3) 0.0199(4) 0.0011(3) 0.0048(3) -0.0025(3) Cu3 0.0191(4) 0.0100(3) 0.0210(4) 0.0024(3) 0.0048(3) 0.0010(3) Cu4 0.0148(3) 0.0123(3) 0.0231(4) -0.0015(3) 0.0032(3) -0.0017(3) I1 0.01802(18) 0.01261(17) 0.01644(18) -0.00030(14) 0.00168(14) -0.00236(14) I2 0.01458(18) 0.01149(16) 0.02076(18) 0.00213(14) 0.00373(14) 0.00082(13) I3 0.01548(18) 0.01341(17) 0.01684(18) -0.00193(14) 0.00453(14) 0.00004(13) I4 0.01989(19) 0.01125(17) 0.01991(18) 0.00022(14) 0.00953(15) -0.00151(14) S1 0.0163(7) 0.0093(6) 0.0162(6) 0.0004(5) 0.0045(5) -0.0010(5) S2 0.0202(7) 0.0103(6) 0.0196(7) -0.0009(5) 0.0080(6) -0.0009(5) S3 0.0137(7) 0.0130(6) 0.0151(6) 0.0010(5) 0.0028(5) 0.0001(5) S4 0.0127(6) 0.0131(6) 0.0219(7) -0.0009(6) 0.0024(5) 0.0010(5) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.521(8) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C3 1.516(8) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.518(8) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 S1 1.833(6) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C6 1.532(7) . ? C5 S1 1.825(6) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C7 1.543(7) . ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C8 1.521(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 S2 1.818(6) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C10 1.539(9) . ? C9 S2 1.803(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 C11 1.521(9) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C11 C12 1.517(9) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 H12A 0.9800 . ? C12 H12B 0.9800 . ? C12 H12C 0.9800 . ? C13 C14 1.519(8) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 C15 1.520(8) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.536(8) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 S3 1.823(6) . ? C16 H16A 0.9900 . ? C16 H16B 0.9900 . ? C17 C18 1.515(8) . ? C17 S3 1.825(6) . ? C17 H17A 0.9900 . ? C17 H17B 0.9900 . ? C18 C18 1.517(11) 3_546 ? C18 H18A 0.9900 . ? C18 H18B 0.9900 . ? C19 C19 1.495(12) 3_646 ? C19 C20 1.551(8) . ? C19 H19A 0.9900 . ? C19 H19B 0.9900 . ? C20 S4 1.820(6) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.535(8) . ? C21 S4 1.816(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.531(9) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.530(9) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? Cu1 S2 2.3119(15) . ? Cu1 I4 2.6488(8) . ? Cu1 I1 2.7045(8) . ? Cu1 Cu4 2.7107(10) . ? Cu1 Cu3 2.7228(10) . ? Cu1 I2 2.7293(8) . ? Cu1 Cu2 2.7614(10) . ? Cu2 S3 2.3146(15) . ? Cu2 I3 2.6296(8) . ? Cu2 I1 2.6842(8) . ? Cu2 I2 2.6971(8) . ? Cu2 Cu4 2.7074(10) . ? Cu2 Cu3 2.7769(10) . ? Cu3 S1 2.3119(15) 1_565 ? Cu3 I1 2.6593(8) . ? Cu3 Cu4 2.6801(10) . ? Cu3 I4 2.6847(8) . ? Cu3 I3 2.7305(8) . ? Cu4 S4 2.2988(16) . ? Cu4 I2 2.6381(8) . ? Cu4 I4 2.7039(8) . ? Cu4 I3 2.7070(8) . ? S1 Cu3 2.3119(15) 1_545 ? 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 C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C3 C2 C1 112.5(5) . . ? C3 C2 H2A 109.1 . . ? C1 C2 H2A 109.1 . . ? C3 C2 H2B 109.1 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 107.8 . . ? C2 C3 C4 114.0(5) . . ? C2 C3 H3A 108.7 . . ? C4 C3 H3A 108.7 . . ? C2 C3 H3B 108.7 . . ? C4 C3 H3B 108.7 . . ? H3A C3 H3B 107.6 . . ? C3 C4 S1 110.5(4) . . ? C3 C4 H4A 109.5 . . ? S1 C4 H4A 109.5 . . ? C3 C4 H4B 109.5 . . ? S1 C4 H4B 109.5 . . ? H4A C4 H4B 108.1 . . ? C6 C5 S1 113.2(4) . . ? C6 C5 H5A 108.9 . . ? S1 C5 H5A 108.9 . . ? C6 C5 H5B 108.9 . . ? S1 C5 H5B 108.9 . . ? H5A C5 H5B 107.8 . . ? C5 C6 C7 111.4(5) . . ? 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 . . ? C8 C7 C6 109.6(4) . . ? C8 C7 H7A 109.8 . . ? C6 C7 H7A 109.8 . . ? C8 C7 H7B 109.8 . . ? C6 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? C7 C8 S2 114.6(4) . . ? C7 C8 H8A 108.6 . . ? S2 C8 H8A 108.6 . . ? C7 C8 H8B 108.6 . . ? S2 C8 H8B 108.6 . . ? H8A C8 H8B 107.6 . . ? C10 C9 S2 108.4(4) . . ? C10 C9 H9A 110.0 . . ? S2 C9 H9A 110.0 . . ? C10 C9 H9B 110.0 . . ? S2 C9 H9B 110.0 . . ? H9A C9 H9B 108.4 . . ? C11 C10 C9 111.9(6) . . ? C11 C10 H10A 109.2 . . ? C9 C10 H10A 109.2 . . ? C11 C10 H10B 109.2 . . ? C9 C10 H10B 109.2 . . ? H10A C10 H10B 107.9 . . ? C12 C11 C10 112.4(6) . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.9 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C14 C13 H13A 109.5 . . ? C14 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C14 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C13 C14 C15 112.4(5) . . ? C13 C14 H14A 109.1 . . ? C15 C14 H14A 109.1 . . ? C13 C14 H14B 109.1 . . ? C15 C14 H14B 109.1 . . ? H14A C14 H14B 107.9 . . ? C14 C15 C16 111.2(5) . . ? C14 C15 H15A 109.4 . . ? C16 C15 H15A 109.4 . . ? C14 C15 H15B 109.4 . . ? C16 C15 H15B 109.4 . . ? H15A C15 H15B 108.0 . . ? C15 C16 S3 114.4(4) . . ? C15 C16 H16A 108.7 . . ? S3 C16 H16A 108.7 . . ? C15 C16 H16B 108.7 . . ? S3 C16 H16B 108.7 . . ? H16A C16 H16B 107.6 . . ? C18 C17 S3 110.6(4) . . ? C18 C17 H17A 109.5 . . ? S3 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? S3 C17 H17B 109.5 . . ? H17A C17 H17B 108.1 . . ? C17 C18 C18 111.5(6) . 3_546 ? C17 C18 H18A 109.3 . . ? C18 C18 H18A 109.3 3_546 . ? C17 C18 H18B 109.3 . . ? C18 C18 H18B 109.3 3_546 . ? H18A C18 H18B 108.0 . . ? C19 C19 C20 112.6(7) 3_646 . ? C19 C19 H19A 109.1 3_646 . ? C20 C19 H19A 109.1 . . ? C19 C19 H19B 109.1 3_646 . ? C20 C19 H19B 109.1 . . ? H19A C19 H19B 107.8 . . ? C19 C20 S4 111.9(4) . . ? C19 C20 H20A 109.2 . . ? S4 C20 H20A 109.2 . . ? C19 C20 H20B 109.2 . . ? S4 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C22 C21 S4 114.7(4) . . ? C22 C21 H21A 108.6 . . ? S4 C21 H21A 108.6 . . ? C22 C21 H21B 108.6 . . ? S4 C21 H21B 108.6 . . ? H21A C21 H21B 107.6 . . ? C23 C22 C21 110.9(5) . . ? C23 C22 H22A 109.5 . . ? C21 C22 H22A 109.5 . . ? C23 C22 H22B 109.5 . . ? C21 C22 H22B 109.5 . . ? H22A C22 H22B 108.0 . . ? C24 C23 C22 114.4(5) . . ? C24 C23 H23A 108.7 . . ? C22 C23 H23A 108.7 . . ? C24 C23 H23B 108.7 . . ? C22 C23 H23B 108.7 . . ? H23A C23 H23B 107.6 . . ? C23 C24 H24A 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C23 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? S2 Cu1 I4 114.20(4) . . ? S2 Cu1 I1 102.21(5) . . ? I4 Cu1 I1 112.13(3) . . ? S2 Cu1 Cu4 150.35(5) . . ? I4 Cu1 Cu4 60.58(2) . . ? I1 Cu1 Cu4 106.59(3) . . ? S2 Cu1 Cu3 147.22(5) . . ? I4 Cu1 Cu3 59.95(2) . . ? I1 Cu1 Cu3 58.68(2) . . ? Cu4 Cu1 Cu3 59.11(3) . . ? S2 Cu1 I2 104.22(5) . . ? I4 Cu1 I2 111.06(3) . . ? I1 Cu1 I2 112.52(3) . . ? Cu4 Cu1 I2 58.02(2) . . ? Cu3 Cu1 I2 107.76(3) . . ? S2 Cu1 Cu2 135.55(5) . . ? I4 Cu1 Cu2 110.24(3) . . ? I1 Cu1 Cu2 58.81(2) . . ? Cu4 Cu1 Cu2 59.30(3) . . ? Cu3 Cu1 Cu2 60.84(3) . . ? I2 Cu1 Cu2 58.84(2) . . ? S3 Cu2 I3 112.88(4) . . ? S3 Cu2 I1 103.76(4) . . ? I3 Cu2 I1 110.80(3) . . ? S3 Cu2 I2 102.94(4) . . ? I3 Cu2 I2 111.78(3) . . ? I1 Cu2 I2 114.21(3) . . ? S3 Cu2 Cu4 148.38(5) . . ? I3 Cu2 Cu4 60.94(2) . . ? I1 Cu2 Cu4 107.26(3) . . ? I2 Cu2 Cu4 58.43(2) . . ? S3 Cu2 Cu1 137.15(5) . . ? I3 Cu2 Cu1 109.97(3) . . ? I1 Cu2 Cu1 59.54(2) . . ? I2 Cu2 Cu1 59.99(2) . . ? Cu4 Cu2 Cu1 59.42(3) . . ? S3 Cu2 Cu3 149.37(5) . . ? I3 Cu2 Cu3 60.59(2) . . ? I1 Cu2 Cu3 58.25(2) . . ? I2 Cu2 Cu3 107.12(3) . . ? Cu4 Cu2 Cu3 58.49(3) . . ? Cu1 Cu2 Cu3 58.90(3) . . ? S1 Cu3 I1 113.04(5) 1_565 . ? S1 Cu3 Cu4 138.16(5) 1_565 . ? I1 Cu3 Cu4 108.80(3) . . ? S1 Cu3 I4 101.93(4) 1_565 . ? I1 Cu3 I4 112.43(3) . . ? Cu4 Cu3 I4 60.53(2) . . ? S1 Cu3 Cu1 146.11(5) 1_565 . ? I1 Cu3 Cu1 60.32(2) . . ? Cu4 Cu3 Cu1 60.22(3) . . ? I4 Cu3 Cu1 58.65(2) . . ? S1 Cu3 I3 105.35(4) 1_565 . ? I1 Cu3 I3 108.49(3) . . ? Cu4 Cu3 I3 60.03(2) . . ? I4 Cu3 I3 115.35(3) . . ? Cu1 Cu3 I3 108.15(3) . . ? S1 Cu3 Cu2 148.99(5) 1_565 . ? I1 Cu3 Cu2 59.13(2) . . ? Cu4 Cu3 Cu2 59.46(3) . . ? I4 Cu3 Cu2 108.71(3) . . ? Cu1 Cu3 Cu2 60.27(3) . . ? I3 Cu3 Cu2 57.03(2) . . ? S4 Cu4 I2 112.68(5) . . ? S4 Cu4 Cu3 135.39(5) . . ? I2 Cu4 Cu3 111.81(3) . . ? S4 Cu4 I4 104.93(4) . . ? I2 Cu4 I4 112.20(3) . . ? Cu3 Cu4 I4 59.82(2) . . ? S4 Cu4 I3 99.50(4) . . ? I2 Cu4 I3 111.21(3) . . ? Cu3 Cu4 I3 60.91(2) . . ? I4 Cu4 I3 115.50(3) . . ? S4 Cu4 Cu2 143.94(5) . . ? I2 Cu4 Cu2 60.59(2) . . ? Cu3 Cu4 Cu2 62.05(3) . . ? I4 Cu4 Cu2 110.22(3) . . ? I3 Cu4 Cu2 58.11(2) . . ? S4 Cu4 Cu1 150.93(5) . . ? I2 Cu4 Cu1 61.35(2) . . ? Cu3 Cu4 Cu1 60.67(3) . . ? I4 Cu4 Cu1 58.58(2) . . ? I3 Cu4 Cu1 109.19(3) . . ? Cu2 Cu4 Cu1 61.28(3) . . ? Cu3 I1 Cu2 62.62(2) . . ? Cu3 I1 Cu1 61.01(2) . . ? Cu2 I1 Cu1 61.65(2) . . ? Cu4 I2 Cu2 60.98(2) . . ? Cu4 I2 Cu1 60.64(2) . . ? Cu2 I2 Cu1 61.17(2) . . ? Cu2 I3 Cu4 60.95(2) . . ? Cu2 I3 Cu3 62.37(2) . . ? Cu4 I3 Cu3 59.06(2) . . ? Cu1 I4 Cu3 61.39(2) . . ? Cu1 I4 Cu4 60.84(2) . . ? Cu3 I4 Cu4 59.65(2) . . ? C5 S1 C4 101.5(3) . . ? C5 S1 Cu3 102.33(19) . 1_545 ? C4 S1 Cu3 104.7(2) . 1_545 ? C9 S2 C8 101.9(3) . . ? C9 S2 Cu1 106.8(2) . . ? C8 S2 Cu1 102.14(19) . . ? C16 S3 C17 102.2(3) . . ? C16 S3 Cu2 101.29(19) . . ? C17 S3 Cu2 106.92(19) . . ? C21 S4 C20 100.5(3) . . ? C21 S4 Cu4 100.6(2) . . ? C20 S4 Cu4 107.5(2) . . ? 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 C1 C2 C3 C4 177.8(5) . . . . ? C2 C3 C4 S1 -60.3(6) . . . . ? S1 C5 C6 C7 -163.6(4) . . . . ? C5 C6 C7 C8 -157.5(5) . . . . ? C6 C7 C8 S2 -159.7(4) . . . . ? S2 C9 C10 C11 174.2(5) . . . . ? C9 C10 C11 C12 -178.7(6) . . . . ? C13 C14 C15 C16 -172.4(5) . . . . ? C14 C15 C16 S3 -160.0(4) . . . . ? S3 C17 C18 C18 -174.3(5) . . . 3_546 ? C19 C19 C20 S4 -60.3(7) 3_646 . . . ? S4 C21 C22 C23 178.6(4) . . . . ? C21 C22 C23 C24 58.8(7) . . . . ? S2 Cu1 Cu2 S3 2.11(11) . . . . ? I4 Cu1 Cu2 S3 -178.95(6) . . . . ? I1 Cu1 Cu2 S3 76.80(7) . . . . ? Cu4 Cu1 Cu2 S3 -144.82(7) . . . . ? Cu3 Cu1 Cu2 S3 145.82(7) . . . . ? I2 Cu1 Cu2 S3 -75.97(7) . . . . ? S2 Cu1 Cu2 I3 -177.67(7) . . . . ? I4 Cu1 Cu2 I3 1.27(4) . . . . ? I1 Cu1 Cu2 I3 -102.98(3) . . . . ? Cu4 Cu1 Cu2 I3 35.40(3) . . . . ? Cu3 Cu1 Cu2 I3 -33.96(3) . . . . ? I2 Cu1 Cu2 I3 104.25(3) . . . . ? S2 Cu1 Cu2 I1 -74.69(7) . . . . ? I4 Cu1 Cu2 I1 104.24(3) . . . . ? Cu4 Cu1 Cu2 I1 138.38(3) . . . . ? Cu3 Cu1 Cu2 I1 69.02(2) . . . . ? I2 Cu1 Cu2 I1 -152.77(3) . . . . ? S2 Cu1 Cu2 I2 78.08(7) . . . . ? I4 Cu1 Cu2 I2 -102.98(3) . . . . ? I1 Cu1 Cu2 I2 152.77(3) . . . . ? Cu4 Cu1 Cu2 I2 -68.85(2) . . . . ? Cu3 Cu1 Cu2 I2 -138.21(3) . . . . ? S2 Cu1 Cu2 Cu4 146.93(8) . . . . ? I4 Cu1 Cu2 Cu4 -34.13(3) . . . . ? I1 Cu1 Cu2 Cu4 -138.38(3) . . . . ? Cu3 Cu1 Cu2 Cu4 -69.36(3) . . . . ? I2 Cu1 Cu2 Cu4 68.85(2) . . . . ? S2 Cu1 Cu2 Cu3 -143.71(8) . . . . ? I4 Cu1 Cu2 Cu3 35.23(3) . . . . ? I1 Cu1 Cu2 Cu3 -69.02(2) . . . . ? Cu4 Cu1 Cu2 Cu3 69.36(3) . . . . ? I2 Cu1 Cu2 Cu3 138.21(3) . . . . ? S2 Cu1 Cu3 S1 -26.85(14) . . . 1_565 ? I4 Cu1 Cu3 S1 61.80(8) . . . 1_565 ? I1 Cu1 Cu3 S1 -87.67(9) . . . 1_565 ? Cu4 Cu1 Cu3 S1 133.43(9) . . . 1_565 ? I2 Cu1 Cu3 S1 166.32(8) . . . 1_565 ? Cu2 Cu1 Cu3 S1 -156.90(9) . . . 1_565 ? S2 Cu1 Cu3 I1 60.82(9) . . . . ? I4 Cu1 Cu3 I1 149.47(3) . . . . ? Cu4 Cu1 Cu3 I1 -138.90(3) . . . . ? I2 Cu1 Cu3 I1 -106.01(3) . . . . ? Cu2 Cu1 Cu3 I1 -69.23(2) . . . . ? S2 Cu1 Cu3 Cu4 -160.28(9) . . . . ? I4 Cu1 Cu3 Cu4 -71.63(2) . . . . ? I1 Cu1 Cu3 Cu4 138.90(3) . . . . ? I2 Cu1 Cu3 Cu4 32.89(3) . . . . ? Cu2 Cu1 Cu3 Cu4 69.67(3) . . . . ? S2 Cu1 Cu3 I4 -88.65(9) . . . . ? I1 Cu1 Cu3 I4 -149.47(3) . . . . ? Cu4 Cu1 Cu3 I4 71.63(2) . . . . ? I2 Cu1 Cu3 I4 104.52(3) . . . . ? Cu2 Cu1 Cu3 I4 141.30(3) . . . . ? S2 Cu1 Cu3 I3 162.20(8) . . . . ? I4 Cu1 Cu3 I3 -109.15(3) . . . . ? I1 Cu1 Cu3 I3 101.38(3) . . . . ? Cu4 Cu1 Cu3 I3 -37.52(3) . . . . ? I2 Cu1 Cu3 I3 -4.63(4) . . . . ? Cu2 Cu1 Cu3 I3 32.15(3) . . . . ? S2 Cu1 Cu3 Cu2 130.05(9) . . . . ? I4 Cu1 Cu3 Cu2 -141.30(3) . . . . ? I1 Cu1 Cu3 Cu2 69.23(2) . . . . ? Cu4 Cu1 Cu3 Cu2 -69.67(3) . . . . ? I2 Cu1 Cu3 Cu2 -36.78(3) . . . . ? S3 Cu2 Cu3 S1 23.45(15) . . . 1_565 ? I3 Cu2 Cu3 S1 -62.20(9) . . . 1_565 ? I1 Cu2 Cu3 S1 83.71(9) . . . 1_565 ? I2 Cu2 Cu3 S1 -167.99(9) . . . 1_565 ? Cu4 Cu2 Cu3 S1 -134.22(10) . . . 1_565 ? Cu1 Cu2 Cu3 S1 154.87(10) . . . 1_565 ? S3 Cu2 Cu3 I1 -60.27(9) . . . . ? I3 Cu2 Cu3 I1 -145.91(3) . . . . ? I2 Cu2 Cu3 I1 108.30(3) . . . . ? Cu4 Cu2 Cu3 I1 142.06(3) . . . . ? Cu1 Cu2 Cu3 I1 71.16(3) . . . . ? S3 Cu2 Cu3 Cu4 157.67(10) . . . . ? I3 Cu2 Cu3 Cu4 72.03(2) . . . . ? I1 Cu2 Cu3 Cu4 -142.06(3) . . . . ? I2 Cu2 Cu3 Cu4 -33.76(3) . . . . ? Cu1 Cu2 Cu3 Cu4 -70.91(3) . . . . ? S3 Cu2 Cu3 I4 -165.74(9) . . . . ? I3 Cu2 Cu3 I4 108.62(3) . . . . ? I1 Cu2 Cu3 I4 -105.48(3) . . . . ? I2 Cu2 Cu3 I4 2.82(4) . . . . ? Cu4 Cu2 Cu3 I4 36.59(3) . . . . ? Cu1 Cu2 Cu3 I4 -34.32(3) . . . . ? S3 Cu2 Cu3 Cu1 -131.43(10) . . . . ? I3 Cu2 Cu3 Cu1 142.93(3) . . . . ? I1 Cu2 Cu3 Cu1 -71.16(3) . . . . ? I2 Cu2 Cu3 Cu1 37.14(3) . . . . ? Cu4 Cu2 Cu3 Cu1 70.91(3) . . . . ? S3 Cu2 Cu3 I3 85.64(9) . . . . ? I1 Cu2 Cu3 I3 145.91(3) . . . . ? I2 Cu2 Cu3 I3 -105.79(3) . . . . ? Cu4 Cu2 Cu3 I3 -72.03(2) . . . . ? Cu1 Cu2 Cu3 I3 -142.93(3) . . . . ? S1 Cu3 Cu4 S4 6.47(11) 1_565 . . . ? I1 Cu3 Cu4 S4 -173.81(6) . . . . ? I4 Cu3 Cu4 S4 80.50(7) . . . . ? Cu1 Cu3 Cu4 S4 149.09(7) . . . . ? I3 Cu3 Cu4 S4 -72.83(7) . . . . ? Cu2 Cu3 Cu4 S4 -139.93(7) . . . . ? S1 Cu3 Cu4 I2 -177.81(6) 1_565 . . . ? I1 Cu3 Cu4 I2 1.92(4) . . . . ? I4 Cu3 Cu4 I2 -103.78(3) . . . . ? Cu1 Cu3 Cu4 I2 -35.19(3) . . . . ? I3 Cu3 Cu4 I2 102.90(3) . . . . ? Cu2 Cu3 Cu4 I2 35.80(3) . . . . ? S1 Cu3 Cu4 I4 -74.03(7) 1_565 . . . ? I1 Cu3 Cu4 I4 105.69(3) . . . . ? Cu1 Cu3 Cu4 I4 68.59(2) . . . . ? I3 Cu3 Cu4 I4 -153.33(3) . . . . ? Cu2 Cu3 Cu4 I4 139.57(3) . . . . ? S1 Cu3 Cu4 I3 79.29(7) 1_565 . . . ? I1 Cu3 Cu4 I3 -100.98(3) . . . . ? I4 Cu3 Cu4 I3 153.33(3) . . . . ? Cu1 Cu3 Cu4 I3 -138.09(3) . . . . ? Cu2 Cu3 Cu4 I3 -67.10(2) . . . . ? S1 Cu3 Cu4 Cu2 146.39(7) 1_565 . . . ? I1 Cu3 Cu4 Cu2 -33.88(3) . . . . ? I4 Cu3 Cu4 Cu2 -139.57(3) . . . . ? Cu1 Cu3 Cu4 Cu2 -70.98(3) . . . . ? I3 Cu3 Cu4 Cu2 67.10(2) . . . . ? S1 Cu3 Cu4 Cu1 -142.62(7) 1_565 . . . ? I1 Cu3 Cu4 Cu1 37.11(3) . . . . ? I4 Cu3 Cu4 Cu1 -68.59(2) . . . . ? I3 Cu3 Cu4 Cu1 138.09(3) . . . . ? Cu2 Cu3 Cu4 Cu1 70.98(3) . . . . ? S3 Cu2 Cu4 S4 -28.50(14) . . . . ? I3 Cu2 Cu4 S4 58.39(8) . . . . ? I1 Cu2 Cu4 S4 163.02(8) . . . . ? I2 Cu2 Cu4 S4 -88.73(8) . . . . ? Cu1 Cu2 Cu4 S4 -160.14(9) . . . . ? Cu3 Cu2 Cu4 S4 129.83(8) . . . . ? S3 Cu2 Cu4 I2 60.23(9) . . . . ? I3 Cu2 Cu4 I2 147.12(3) . . . . ? I1 Cu2 Cu4 I2 -108.24(3) . . . . ? Cu1 Cu2 Cu4 I2 -71.41(2) . . . . ? Cu3 Cu2 Cu4 I2 -141.44(3) . . . . ? S3 Cu2 Cu4 Cu3 -158.33(10) . . . . ? I3 Cu2 Cu4 Cu3 -71.45(2) . . . . ? I1 Cu2 Cu4 Cu3 33.19(3) . . . . ? I2 Cu2 Cu4 Cu3 141.44(3) . . . . ? Cu1 Cu2 Cu4 Cu3 70.03(3) . . . . ? S3 Cu2 Cu4 I4 164.99(8) . . . . ? I3 Cu2 Cu4 I4 -108.13(3) . . . . ? I1 Cu2 Cu4 I4 -3.49(4) . . . . ? I2 Cu2 Cu4 I4 104.75(3) . . . . ? Cu1 Cu2 Cu4 I4 33.34(3) . . . . ? Cu3 Cu2 Cu4 I4 -36.68(3) . . . . ? S3 Cu2 Cu4 I3 -86.88(9) . . . . ? I1 Cu2 Cu4 I3 104.64(3) . . . . ? I2 Cu2 Cu4 I3 -147.12(3) . . . . ? Cu1 Cu2 Cu4 I3 141.47(3) . . . . ? Cu3 Cu2 Cu4 I3 71.45(2) . . . . ? S3 Cu2 Cu4 Cu1 131.64(10) . . . . ? I3 Cu2 Cu4 Cu1 -141.47(3) . . . . ? I1 Cu2 Cu4 Cu1 -36.84(3) . . . . ? I2 Cu2 Cu4 Cu1 71.41(2) . . . . ? Cu3 Cu2 Cu4 Cu1 -70.03(3) . . . . ? S2 Cu1 Cu4 S4 26.26(16) . . . . ? I4 Cu1 Cu4 S4 -61.49(10) . . . . ? I1 Cu1 Cu4 S4 -167.94(10) . . . . ? Cu3 Cu1 Cu4 S4 -132.07(11) . . . . ? I2 Cu1 Cu4 S4 85.50(10) . . . . ? Cu2 Cu1 Cu4 S4 155.70(11) . . . . ? S2 Cu1 Cu4 I2 -59.23(10) . . . . ? I4 Cu1 Cu4 I2 -146.98(3) . . . . ? I1 Cu1 Cu4 I2 106.56(3) . . . . ? Cu3 Cu1 Cu4 I2 142.43(3) . . . . ? Cu2 Cu1 Cu4 I2 70.20(2) . . . . ? S2 Cu1 Cu4 Cu3 158.33(10) . . . . ? I4 Cu1 Cu4 Cu3 70.58(2) . . . . ? I1 Cu1 Cu4 Cu3 -35.87(3) . . . . ? I2 Cu1 Cu4 Cu3 -142.43(3) . . . . ? Cu2 Cu1 Cu4 Cu3 -72.23(3) . . . . ? S2 Cu1 Cu4 I4 87.75(10) . . . . ? I1 Cu1 Cu4 I4 -106.45(3) . . . . ? Cu3 Cu1 Cu4 I4 -70.58(2) . . . . ? I2 Cu1 Cu4 I4 146.98(3) . . . . ? Cu2 Cu1 Cu4 I4 -142.81(3) . . . . ? S2 Cu1 Cu4 I3 -163.49(9) . . . . ? I4 Cu1 Cu4 I3 108.76(3) . . . . ? I1 Cu1 Cu4 I3 2.31(4) . . . . ? Cu3 Cu1 Cu4 I3 38.18(3) . . . . ? I2 Cu1 Cu4 I3 -104.26(3) . . . . ? Cu2 Cu1 Cu4 I3 -34.06(3) . . . . ? S2 Cu1 Cu4 Cu2 -129.44(10) . . . . ? I4 Cu1 Cu4 Cu2 142.81(3) . . . . ? I1 Cu1 Cu4 Cu2 36.36(3) . . . . ? Cu3 Cu1 Cu4 Cu2 72.23(3) . . . . ? I2 Cu1 Cu4 Cu2 -70.20(2) . . . . ? S1 Cu3 I1 Cu2 -146.19(5) 1_565 . . . ? Cu4 Cu3 I1 Cu2 34.01(3) . . . . ? I4 Cu3 I1 Cu2 99.07(3) . . . . ? Cu1 Cu3 I1 Cu2 71.07(3) . . . . ? I3 Cu3 I1 Cu2 -29.73(2) . . . . ? S1 Cu3 I1 Cu1 142.74(5) 1_565 . . . ? Cu4 Cu3 I1 Cu1 -37.06(3) . . . . ? I4 Cu3 I1 Cu1 27.99(3) . . . . ? I3 Cu3 I1 Cu1 -100.80(3) . . . . ? Cu2 Cu3 I1 Cu1 -71.07(3) . . . . ? S3 Cu2 I1 Cu3 152.90(5) . . . . ? I3 Cu2 I1 Cu3 31.49(3) . . . . ? I2 Cu2 I1 Cu3 -95.82(3) . . . . ? Cu4 Cu2 I1 Cu3 -33.29(3) . . . . ? Cu1 Cu2 I1 Cu3 -70.07(3) . . . . ? S3 Cu2 I1 Cu1 -137.03(5) . . . . ? I3 Cu2 I1 Cu1 101.56(3) . . . . ? I2 Cu2 I1 Cu1 -25.75(3) . . . . ? Cu4 Cu2 I1 Cu1 36.78(3) . . . . ? Cu3 Cu2 I1 Cu1 70.07(3) . . . . ? S2 Cu1 I1 Cu3 -151.07(5) . . . . ? I4 Cu1 I1 Cu3 -28.34(3) . . . . ? Cu4 Cu1 I1 Cu3 36.06(3) . . . . ? I2 Cu1 I1 Cu3 97.71(3) . . . . ? Cu2 Cu1 I1 Cu3 72.64(3) . . . . ? S2 Cu1 I1 Cu2 136.29(5) . . . . ? I4 Cu1 I1 Cu2 -100.98(3) . . . . ? Cu4 Cu1 I1 Cu2 -36.58(3) . . . . ? Cu3 Cu1 I1 Cu2 -72.64(3) . . . . ? I2 Cu1 I1 Cu2 25.08(3) . . . . ? S4 Cu4 I2 Cu2 140.37(5) . . . . ? Cu3 Cu4 I2 Cu2 -36.38(3) . . . . ? I4 Cu4 I2 Cu2 -101.45(3) . . . . ? I3 Cu4 I2 Cu2 29.63(3) . . . . ? Cu1 Cu4 I2 Cu2 -71.31(3) . . . . ? S4 Cu4 I2 Cu1 -148.33(5) . . . . ? Cu3 Cu4 I2 Cu1 34.92(3) . . . . ? I4 Cu4 I2 Cu1 -30.14(3) . . . . ? I3 Cu4 I2 Cu1 100.94(3) . . . . ? Cu2 Cu4 I2 Cu1 71.31(3) . . . . ? S3 Cu2 I2 Cu4 -152.16(5) . . . . ? I3 Cu2 I2 Cu4 -30.73(3) . . . . ? I1 Cu2 I2 Cu4 96.07(3) . . . . ? Cu1 Cu2 I2 Cu4 70.45(3) . . . . ? Cu3 Cu2 I2 Cu4 33.79(3) . . . . ? S3 Cu2 I2 Cu1 137.39(5) . . . . ? I3 Cu2 I2 Cu1 -101.18(3) . . . . ? I1 Cu2 I2 Cu1 25.62(3) . . . . ? Cu4 Cu2 I2 Cu1 -70.45(3) . . . . ? Cu3 Cu2 I2 Cu1 -36.66(3) . . . . ? S2 Cu1 I2 Cu4 153.99(5) . . . . ? I4 Cu1 I2 Cu4 30.57(3) . . . . ? I1 Cu1 I2 Cu4 -96.06(3) . . . . ? Cu3 Cu1 I2 Cu4 -33.32(3) . . . . ? Cu2 Cu1 I2 Cu4 -70.99(3) . . . . ? S2 Cu1 I2 Cu2 -135.02(5) . . . . ? I4 Cu1 I2 Cu2 101.56(3) . . . . ? I1 Cu1 I2 Cu2 -25.07(3) . . . . ? Cu4 Cu1 I2 Cu2 70.99(3) . . . . ? Cu3 Cu1 I2 Cu2 37.66(3) . . . . ? S3 Cu2 I3 Cu4 145.37(5) . . . . ? I1 Cu2 I3 Cu4 -98.75(3) . . . . ? I2 Cu2 I3 Cu4 29.88(3) . . . . ? Cu1 Cu2 I3 Cu4 -34.79(3) . . . . ? Cu3 Cu2 I3 Cu4 -68.09(3) . . . . ? S3 Cu2 I3 Cu3 -146.53(5) . . . . ? I1 Cu2 I3 Cu3 -30.65(3) . . . . ? I2 Cu2 I3 Cu3 97.97(3) . . . . ? Cu4 Cu2 I3 Cu3 68.09(3) . . . . ? Cu1 Cu2 I3 Cu3 33.31(3) . . . . ? S4 Cu4 I3 Cu2 -149.45(5) . . . . ? I2 Cu4 I3 Cu2 -30.48(3) . . . . ? Cu3 Cu4 I3 Cu2 73.41(3) . . . . ? I4 Cu4 I3 Cu2 98.88(3) . . . . ? Cu1 Cu4 I3 Cu2 35.34(3) . . . . ? S4 Cu4 I3 Cu3 137.14(5) . . . . ? I2 Cu4 I3 Cu3 -103.90(3) . . . . ? I4 Cu4 I3 Cu3 25.46(3) . . . . ? Cu2 Cu4 I3 Cu3 -73.41(3) . . . . ? Cu1 Cu4 I3 Cu3 -38.07(3) . . . . ? S1 Cu3 I3 Cu2 151.80(5) 1_565 . . . ? I1 Cu3 I3 Cu2 30.48(3) . . . . ? Cu4 Cu3 I3 Cu2 -71.02(3) . . . . ? I4 Cu3 I3 Cu2 -96.65(3) . . . . ? Cu1 Cu3 I3 Cu2 -33.42(3) . . . . ? S1 Cu3 I3 Cu4 -137.18(5) 1_565 . . . ? I1 Cu3 I3 Cu4 101.50(3) . . . . ? I4 Cu3 I3 Cu4 -25.62(3) . . . . ? Cu1 Cu3 I3 Cu4 37.60(3) . . . . ? Cu2 Cu3 I3 Cu4 71.02(3) . . . . ? S2 Cu1 I4 Cu3 143.60(6) . . . . ? I1 Cu1 I4 Cu3 27.93(3) . . . . ? Cu4 Cu1 I4 Cu3 -69.22(3) . . . . ? I2 Cu1 I4 Cu3 -98.91(3) . . . . ? Cu2 Cu1 I4 Cu3 -35.59(3) . . . . ? S2 Cu1 I4 Cu4 -147.18(6) . . . . ? I1 Cu1 I4 Cu4 97.16(3) . . . . ? Cu3 Cu1 I4 Cu4 69.22(3) . . . . ? I2 Cu1 I4 Cu4 -29.69(3) . . . . ? Cu2 Cu1 I4 Cu4 33.64(3) . . . . ? S1 Cu3 I4 Cu1 -149.85(5) 1_565 . . . ? I1 Cu3 I4 Cu1 -28.52(3) . . . . ? Cu4 Cu3 I4 Cu1 71.11(3) . . . . ? I3 Cu3 I4 Cu1 96.60(3) . . . . ? Cu2 Cu3 I4 Cu1 34.98(3) . . . . ? S1 Cu3 I4 Cu4 139.04(5) 1_565 . . . ? I1 Cu3 I4 Cu4 -99.63(3) . . . . ? Cu1 Cu3 I4 Cu4 -71.11(3) . . . . ? I3 Cu3 I4 Cu4 25.49(3) . . . . ? Cu2 Cu3 I4 Cu4 -36.13(3) . . . . ? S4 Cu4 I4 Cu1 153.77(5) . . . . ? I2 Cu4 I4 Cu1 31.09(3) . . . . ? Cu3 Cu4 I4 Cu1 -72.02(3) . . . . ? I3 Cu4 I4 Cu1 -97.78(3) . . . . ? Cu2 Cu4 I4 Cu1 -34.39(3) . . . . ? S4 Cu4 I4 Cu3 -134.21(5) . . . . ? I2 Cu4 I4 Cu3 103.11(3) . . . . ? I3 Cu4 I4 Cu3 -25.76(3) . . . . ? Cu2 Cu4 I4 Cu3 37.62(3) . . . . ? Cu1 Cu4 I4 Cu3 72.02(3) . . . . ? C6 C5 S1 C4 -50.5(5) . . . . ? C6 C5 S1 Cu3 -158.5(4) . . . 1_545 ? C3 C4 S1 C5 -170.2(4) . . . . ? C3 C4 S1 Cu3 -64.1(4) . . . 1_545 ? C10 C9 S2 C8 -178.9(4) . . . . ? C10 C9 S2 Cu1 -72.1(5) . . . . ? C7 C8 S2 C9 -52.2(5) . . . . ? C7 C8 S2 Cu1 -162.5(4) . . . . ? I4 Cu1 S2 C9 76.0(2) . . . . ? I1 Cu1 S2 C9 -162.7(2) . . . . ? Cu4 Cu1 S2 C9 3.4(2) . . . . ? Cu3 Cu1 S2 C9 147.6(2) . . . . ? I2 Cu1 S2 C9 -45.3(2) . . . . ? Cu2 Cu1 S2 C9 -105.1(2) . . . . ? I4 Cu1 S2 C8 -177.4(2) . . . . ? I1 Cu1 S2 C8 -56.1(2) . . . . ? Cu4 Cu1 S2 C8 110.0(2) . . . . ? Cu3 Cu1 S2 C8 -105.8(2) . . . . ? I2 Cu1 S2 C8 61.2(2) . . . . ? Cu2 Cu1 S2 C8 1.5(2) . . . . ? C15 C16 S3 C17 -55.3(5) . . . . ? C15 C16 S3 Cu2 -165.5(4) . . . . ? C18 C17 S3 C16 -176.9(4) . . . . ? C18 C17 S3 Cu2 -70.9(4) . . . . ? I3 Cu2 S3 C16 -173.0(2) . . . . ? I1 Cu2 S3 C16 67.0(2) . . . . ? I2 Cu2 S3 C16 -52.3(2) . . . . ? Cu4 Cu2 S3 C16 -101.7(2) . . . . ? Cu1 Cu2 S3 C16 7.2(2) . . . . ? Cu3 Cu2 S3 C16 116.5(2) . . . . ? I3 Cu2 S3 C17 80.3(2) . . . . ? I1 Cu2 S3 C17 -39.7(2) . . . . ? I2 Cu2 S3 C17 -158.97(19) . . . . ? Cu4 Cu2 S3 C17 151.7(2) . . . . ? Cu1 Cu2 S3 C17 -99.4(2) . . . . ? Cu3 Cu2 S3 C17 9.8(2) . . . . ? C22 C21 S4 C20 -74.3(5) . . . . ? C22 C21 S4 Cu4 175.5(4) . . . . ? C19 C20 S4 C21 -161.2(4) . . . . ? C19 C20 S4 Cu4 -56.5(5) . . . . ? I2 Cu4 S4 C21 -174.9(2) . . . . ? Cu3 Cu4 S4 C21 0.8(2) . . . . ? I4 Cu4 S4 C21 62.8(2) . . . . ? I3 Cu4 S4 C21 -57.0(2) . . . . ? Cu2 Cu4 S4 C21 -104.1(2) . . . . ? Cu1 Cu4 S4 C21 113.7(2) . . . . ? I2 Cu4 S4 C20 80.5(2) . . . . ? Cu3 Cu4 S4 C20 -103.8(2) . . . . ? I4 Cu4 S4 C20 -41.9(2) . . . . ? I3 Cu4 S4 C20 -161.6(2) . . . . ? Cu2 Cu4 S4 C20 151.2(2) . . . . ? Cu1 Cu4 S4 C20 9.0(2) . . . . ? _diffrn_measured_fraction_theta_max 0.999 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.999 _refine_diff_density_max 0.880 _refine_diff_density_min -0.976 _refine_diff_density_rms 0.191 #===END data_10mktbusc4stbucui _database_code_depnum_ccdc_archive 'CCDC 801247' #TrackingRef 'nbutbu115k.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C12 H26 Cu2 I2 S2' _chemical_formula_sum 'C12 H26 Cu2 I2 S2' _chemical_formula_weight 615.33 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 orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_space_group_name_hall '-P 2n 2ab' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' '-x-1/2, y-1/2, z' 'x, -y, z-1/2' _cell_length_a 10.2016(4) _cell_length_b 18.2596(8) _cell_length_c 20.2098(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3764.6(2) _cell_formula_units_Z 8 _cell_measurement_temperature 115(2) _cell_measurement_reflns_used 4242 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description Prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.171 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2352 _exptl_absorpt_coefficient_mu 5.746 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3559 _exptl_absorpt_correction_T_max 0.5423 _exptl_absorpt_process_details 'R.H. Blessing, Acta Cryst. (1995), a51, 33-38' _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 'Nonius Kappa APEX-II' _diffrn_measurement_method CCD _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16606 _diffrn_reflns_av_R_equivalents 0.0695 _diffrn_reflns_av_sigmaI/netI 0.0512 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.42 _reflns_number_total 4271 _reflns_number_gt 3443 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Bruker AXS BV, 1997-2004)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _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^)+(0.0034P)^2^+64.2750P] 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 4271 _refine_ls_number_parameters 170 _refine_ls_number_restraints 30 _refine_ls_number_constraints 6 _refine_ls_R_factor_all 0.0756 _refine_ls_R_factor_gt 0.0566 _refine_ls_wR_factor_ref 0.1124 _refine_ls_wR_factor_gt 0.1030 _refine_ls_goodness_of_fit_ref 1.111 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.007 _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 0.1924(10) -0.3062(5) -0.0747(5) 0.039(2) Uani 1 1 d . . . H1A H 0.1774 -0.3146 -0.0274 0.058 Uiso 1 1 calc R . . H1B H 0.2296 -0.3504 -0.0947 0.058 Uiso 1 1 calc R . . H1C H 0.1090 -0.2944 -0.0963 0.058 Uiso 1 1 calc R . . C2 C 0.2374(10) -0.1755(6) -0.0475(4) 0.039(2) Uani 1 1 d . . . H2A H 0.1487 -0.1637 -0.0628 0.059 Uiso 1 1 calc R . . H2B H 0.2959 -0.1342 -0.0567 0.059 Uiso 1 1 calc R . . H2C H 0.2358 -0.1850 0.0002 0.059 Uiso 1 1 calc R . . C3 C 0.4242(9) -0.2636(6) -0.0589(5) 0.040(2) Uani 1 1 d . . . H3A H 0.4190 -0.2803 -0.0129 0.060 Uiso 1 1 calc R . . H3B H 0.4816 -0.2207 -0.0616 0.060 Uiso 1 1 calc R . . H3C H 0.4598 -0.3029 -0.0866 0.060 Uiso 1 1 calc R . . C4 C 0.2866(9) -0.2430(5) -0.0835(4) 0.031(2) Uani 1 1 d . A . C5 C 0.3222(9) -0.3021(4) -0.2144(4) 0.0281(18) Uani 1 1 d . A . H5A H 0.3420 -0.3410 -0.1819 0.034 Uiso 1 1 calc R . . H5B H 0.2391 -0.3149 -0.2369 0.034 Uiso 1 1 calc R . . C6 C 0.4321(8) -0.2985(5) -0.2655(4) 0.0260(18) Uani 1 1 d . . . H6A H 0.4245 -0.3410 -0.2957 0.031 Uiso 1 1 calc R . . H6B H 0.4215 -0.2535 -0.2923 0.031 Uiso 1 1 calc R . . C7 C -0.0298(9) -0.0360(5) -0.0098(4) 0.033(2) Uani 1 1 d . . . H7A H -0.0256 -0.0699 0.0284 0.039 Uiso 1 1 calc R . . H7B H 0.0226 -0.0576 -0.0461 0.039 Uiso 1 1 calc R . . C8 C -0.1728(9) -0.0291(5) -0.0324(5) 0.037(2) Uani 1 1 d . . . H8A H -0.2242 -0.0051 0.0030 0.044 Uiso 1 1 calc R . . H8B H -0.2093 -0.0788 -0.0390 0.044 Uiso 1 1 calc R . . C9 C -0.3733(9) 0.0236(5) -0.1207(4) 0.039(2) Uani 1 1 d D . . C10A C -0.4303(16) -0.0522(7) -0.1239(11) 0.042(2) Uani 0.68(4) 1 d PD A 1 H10A H -0.4040 -0.0798 -0.0845 0.063 Uiso 0.68(4) 1 calc PR A 1 H10B H -0.3978 -0.0772 -0.1635 0.063 Uiso 0.68(4) 1 calc PR A 1 H10C H -0.5261 -0.0490 -0.1257 0.063 Uiso 0.68(4) 1 calc PR A 1 C11A C -0.4312(18) 0.0648(11) -0.0602(7) 0.042(2) Uani 0.68(4) 1 d PD A 1 H11A H -0.5267 0.0677 -0.0646 0.063 Uiso 0.68(4) 1 calc PR A 1 H11B H -0.3945 0.1143 -0.0583 0.063 Uiso 0.68(4) 1 calc PR A 1 H11C H -0.4089 0.0383 -0.0196 0.063 Uiso 0.68(4) 1 calc PR A 1 C12A C -0.4042(18) 0.0694(9) -0.1812(7) 0.042(2) Uani 0.68(4) 1 d PD A 1 H12A H -0.4973 0.0645 -0.1923 0.063 Uiso 0.68(4) 1 calc PR A 1 H12B H -0.3509 0.0526 -0.2186 0.063 Uiso 0.68(4) 1 calc PR A 1 H12C H -0.3843 0.1209 -0.1720 0.063 Uiso 0.68(4) 1 calc PR A 1 C10B C -0.410(3) -0.0492(11) -0.151(2) 0.042(2) Uani 0.32(4) 1 d PD A 2 H10D H -0.3746 -0.0889 -0.1238 0.063 Uiso 0.32(4) 1 calc PR A 2 H10E H -0.3726 -0.0524 -0.1958 0.063 Uiso 0.32(4) 1 calc PR A 2 H10F H -0.5053 -0.0533 -0.1535 0.063 Uiso 0.32(4) 1 calc PR A 2 C11B C -0.460(3) 0.043(2) -0.0633(13) 0.042(2) Uani 0.32(4) 1 d PD A 2 H11D H -0.5517 0.0409 -0.0770 0.063 Uiso 0.32(4) 1 calc PR A 2 H11E H -0.4392 0.0932 -0.0486 0.063 Uiso 0.32(4) 1 calc PR A 2 H11F H -0.4445 0.0090 -0.0269 0.063 Uiso 0.32(4) 1 calc PR A 2 C12B C -0.373(4) 0.0839(16) -0.1729(15) 0.042(2) Uani 0.32(4) 1 d PD A 2 H12D H -0.4641 0.0959 -0.1849 0.063 Uiso 0.32(4) 1 calc PR A 2 H12E H -0.3261 0.0671 -0.2122 0.063 Uiso 0.32(4) 1 calc PR A 2 H12F H -0.3304 0.1276 -0.1550 0.063 Uiso 0.32(4) 1 calc PR A 2 Cu1 Cu 0.11625(11) -0.15766(6) -0.21104(5) 0.0294(2) Uani 1 1 d . . . Cu2 Cu -0.09316(11) -0.04700(6) -0.19167(6) 0.0333(3) Uani 1 1 d . . . I1 I -0.11660(6) -0.18965(3) -0.15934(3) 0.02811(14) Uani 1 1 d . . . I2 I 0.16437(5) -0.01448(3) -0.18514(3) 0.02994(15) Uani 1 1 d . . . S1 S 0.3024(2) -0.21479(11) -0.17108(10) 0.0235(4) Uani 1 1 d . . . S2 S -0.1923(2) 0.02317(13) -0.10908(12) 0.0314(5) Uani 1 1 d . A . 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 0.040(5) 0.033(5) 0.043(5) 0.015(4) 0.006(4) 0.002(5) C2 0.041(6) 0.049(6) 0.028(5) -0.008(4) -0.002(4) 0.012(5) C3 0.034(5) 0.052(6) 0.034(5) 0.009(5) -0.005(4) 0.005(5) C4 0.031(5) 0.038(5) 0.024(4) 0.002(4) -0.006(4) 0.013(4) C5 0.027(4) 0.021(4) 0.036(5) -0.006(4) 0.001(4) -0.008(4) C6 0.019(4) 0.027(4) 0.032(4) -0.003(4) 0.000(3) -0.010(4) C7 0.032(5) 0.037(5) 0.029(5) -0.003(4) -0.002(4) 0.004(4) C8 0.033(5) 0.035(5) 0.042(5) -0.003(4) -0.001(4) 0.002(4) C9 0.021(5) 0.055(6) 0.040(5) 0.014(5) 0.000(4) 0.008(4) C10A 0.020(5) 0.057(6) 0.050(5) 0.000(4) -0.005(3) 0.003(4) C11A 0.020(5) 0.057(6) 0.050(5) 0.000(4) -0.005(3) 0.003(4) C12A 0.020(5) 0.057(6) 0.050(5) 0.000(4) -0.005(3) 0.003(4) C10B 0.020(5) 0.057(6) 0.050(5) 0.000(4) -0.005(3) 0.003(4) C11B 0.020(5) 0.057(6) 0.050(5) 0.000(4) -0.005(3) 0.003(4) C12B 0.020(5) 0.057(6) 0.050(5) 0.000(4) -0.005(3) 0.003(4) Cu1 0.0264(6) 0.0270(5) 0.0348(6) 0.0010(5) -0.0057(5) 0.0024(5) Cu2 0.0256(6) 0.0315(6) 0.0429(6) 0.0028(5) -0.0024(5) -0.0005(5) I1 0.0257(3) 0.0269(3) 0.0317(3) 0.0008(2) -0.0057(2) -0.0019(2) I2 0.0225(3) 0.0236(3) 0.0437(3) -0.0017(2) -0.0024(2) -0.0011(2) S1 0.0240(10) 0.0217(9) 0.0249(10) 0.0002(8) -0.0027(8) 0.0010(8) S2 0.0204(10) 0.0306(11) 0.0431(13) 0.0029(10) 0.0018(9) -0.0001(9) _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 C4 1.511(13) . ? C1 H1A 0.9800 . ? C1 H1B 0.9800 . ? C1 H1C 0.9800 . ? C2 C4 1.517(12) . ? C2 H2A 0.9800 . ? C2 H2B 0.9800 . ? C2 H2C 0.9800 . ? C3 C4 1.535(12) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 S1 1.851(9) . ? C5 C6 1.525(11) . ? C5 S1 1.830(8) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C6 C6 1.520(15) 4_654 ? C6 H6A 0.9900 . ? C6 H6B 0.9900 . ? C7 C7 1.501(18) 5 ? C7 C8 1.534(13) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 S2 1.831(10) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 C11B 1.501(14) . ? C9 C10A 1.502(12) . ? C9 C10B 1.510(14) . ? C9 C12A 1.515(12) . ? C9 C12B 1.525(14) . ? C9 C11A 1.551(12) . ? C9 S2 1.861(9) . ? C10A H10A 0.9800 . ? C10A H10B 0.9800 . ? C10A H10C 0.9800 . ? C11A H11A 0.9800 . ? C11A H11B 0.9800 . ? C11A H11C 0.9800 . ? C12A H12A 0.9800 . ? C12A H12B 0.9800 . ? C12A H12C 0.9800 . ? C10B H10D 0.9800 . ? C10B H10E 0.9800 . ? C10B H10F 0.9800 . ? C11B H11D 0.9800 . ? C11B H11E 0.9800 . ? C11B H11F 0.9800 . ? C12B H12D 0.9800 . ? C12B H12E 0.9800 . ? C12B H12F 0.9800 . ? Cu1 S1 2.312(2) . ? Cu1 I1 2.6600(13) . ? Cu1 I1 2.6840(12) 4_554 ? Cu1 I2 2.7110(12) . ? Cu1 Cu2 2.8292(16) 4_554 ? Cu1 Cu1 2.847(2) 4_554 ? Cu1 Cu2 2.9664(16) . ? Cu2 S2 2.335(3) . ? Cu2 I2 2.6606(13) 4_554 ? Cu2 I1 2.6960(13) . ? Cu2 I2 2.6967(13) . ? Cu2 Cu1 2.8292(16) 4_554 ? Cu2 Cu2 3.029(2) 4_554 ? I1 Cu1 2.6840(12) 4_554 ? I2 Cu2 2.6606(13) 4_554 ? 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 C4 C1 H1A 109.5 . . ? C4 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C4 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? C4 C2 H2A 109.5 . . ? C4 C2 H2B 109.5 . . ? H2A C2 H2B 109.5 . . ? C4 C2 H2C 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C4 C3 H3A 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C4 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C1 C4 C2 110.7(8) . . ? C1 C4 C3 110.9(8) . . ? C2 C4 C3 110.3(8) . . ? C1 C4 S1 112.3(6) . . ? C2 C4 S1 105.1(6) . . ? C3 C4 S1 107.3(6) . . ? C6 C5 S1 111.6(6) . . ? C6 C5 H5A 109.3 . . ? S1 C5 H5A 109.3 . . ? C6 C5 H5B 109.3 . . ? S1 C5 H5B 109.3 . . ? H5A C5 H5B 108.0 . . ? C6 C6 C5 113.0(9) 4_654 . ? C6 C6 H6A 109.0 4_654 . ? C5 C6 H6A 109.0 . . ? C6 C6 H6B 109.0 4_654 . ? C5 C6 H6B 109.0 . . ? H6A C6 H6B 107.8 . . ? C7 C7 C8 113.1(10) 5 . ? C7 C7 H7A 109.0 5 . ? C8 C7 H7A 109.0 . . ? C7 C7 H7B 109.0 5 . ? C8 C7 H7B 109.0 . . ? H7A C7 H7B 107.8 . . ? C7 C8 S2 113.5(7) . . ? C7 C8 H8A 108.9 . . ? S2 C8 H8A 108.9 . . ? C7 C8 H8B 108.9 . . ? S2 C8 H8B 108.9 . . ? H8A C8 H8B 107.7 . . ? C11B C9 C10A 91.6(13) . . ? C11B C9 C10B 112.5(11) . . ? C11B C9 C12A 111.6(18) . . ? C10A C9 C12A 113.2(8) . . ? C10B C9 C12A 96.1(15) . . ? C11B C9 C12B 111.0(11) . . ? C10A C9 C12B 129.5(15) . . ? C10B C9 C12B 110.8(11) . . ? C10A C9 C11A 109.5(8) . . ? C10B C9 C11A 130.8(14) . . ? C12A C9 C11A 106.8(8) . . ? C12B C9 C11A 101.2(16) . . ? C11B C9 S2 119.0(16) . . ? C10A C9 S2 112.7(8) . . ? C10B C9 S2 106.9(14) . . ? C12A C9 S2 108.1(9) . . ? C12B C9 S2 95.2(15) . . ? C11A C9 S2 106.2(9) . . ? C9 C10A H10A 109.5 . . ? C9 C10A H10B 109.5 . . ? C9 C10A H10C 109.5 . . ? C9 C11A H11A 109.5 . . ? C9 C11A H11B 109.5 . . ? C9 C11A H11C 109.5 . . ? C9 C12A H12A 109.5 . . ? C9 C12A H12B 109.5 . . ? C9 C12A H12C 109.5 . . ? C9 C10B H10D 109.5 . . ? C9 C10B H10E 109.5 . . ? H10D C10B H10E 109.5 . . ? C9 C10B H10F 109.5 . . ? H10D C10B H10F 109.5 . . ? H10E C10B H10F 109.5 . . ? C9 C11B H11D 109.5 . . ? C9 C11B H11E 109.5 . . ? H11D C11B H11E 109.5 . . ? C9 C11B H11F 109.5 . . ? H11D C11B H11F 109.5 . . ? H11E C11B H11F 109.5 . . ? C9 C12B H12D 109.5 . . ? C9 C12B H12E 109.5 . . ? H12D C12B H12E 109.5 . . ? C9 C12B H12F 109.5 . . ? H12D C12B H12F 109.5 . . ? H12E C12B H12F 109.5 . . ? S1 Cu1 I1 119.81(7) . . ? S1 Cu1 I1 103.98(7) . 4_554 ? I1 Cu1 I1 109.68(4) . 4_554 ? S1 Cu1 I2 102.65(6) . . ? I1 Cu1 I2 107.32(4) . . ? I1 Cu1 I2 113.46(4) 4_554 . ? S1 Cu1 Cu2 129.29(7) . 4_554 ? I1 Cu1 Cu2 110.82(4) . 4_554 ? I1 Cu1 Cu2 58.48(3) 4_554 4_554 ? I2 Cu1 Cu2 57.35(3) . 4_554 ? S1 Cu1 Cu1 151.33(6) . 4_554 ? I1 Cu1 Cu1 58.22(4) . 4_554 ? I1 Cu1 Cu1 57.40(4) 4_554 4_554 ? I2 Cu1 Cu1 104.93(3) . 4_554 ? Cu2 Cu1 Cu1 63.01(4) 4_554 4_554 ? S1 Cu1 Cu2 148.50(7) . . ? I1 Cu1 Cu2 56.95(3) . . ? I1 Cu1 Cu2 106.14(4) 4_554 . ? I2 Cu1 Cu2 56.50(3) . . ? Cu2 Cu1 Cu2 62.96(5) 4_554 . ? Cu1 Cu1 Cu2 58.20(4) 4_554 . ? S2 Cu2 I2 115.35(7) . 4_554 ? S2 Cu2 I1 108.58(7) . . ? I2 Cu2 I1 114.72(5) 4_554 . ? S2 Cu2 I2 105.45(7) . . ? I2 Cu2 I2 105.22(4) 4_554 . ? I1 Cu2 I2 106.70(4) . . ? S2 Cu2 Cu1 148.51(8) . 4_554 ? I2 Cu2 Cu1 59.09(4) 4_554 4_554 ? I1 Cu2 Cu1 58.07(3) . 4_554 ? I2 Cu2 Cu1 105.80(5) . 4_554 ? S2 Cu2 Cu1 141.28(8) . . ? I2 Cu2 Cu1 103.01(5) 4_554 . ? I1 Cu2 Cu1 55.79(3) . . ? I2 Cu2 Cu1 56.96(3) . . ? Cu1 Cu2 Cu1 58.79(5) 4_554 . ? S2 Cu2 Cu2 145.95(6) . 4_554 ? I2 Cu2 Cu2 56.14(4) 4_554 4_554 ? I1 Cu2 Cu2 104.14(3) . 4_554 ? I2 Cu2 Cu2 55.01(4) . 4_554 ? Cu1 Cu2 Cu2 60.74(4) 4_554 4_554 ? Cu1 Cu2 Cu2 56.31(3) . 4_554 ? Cu1 I1 Cu1 64.38(4) . 4_554 ? Cu1 I1 Cu2 67.26(4) . . ? Cu1 I1 Cu2 63.45(4) 4_554 . ? Cu2 I2 Cu2 68.85(4) 4_554 . ? Cu2 I2 Cu1 63.56(4) 4_554 . ? Cu2 I2 Cu1 66.53(4) . . ? C5 S1 C4 103.0(4) . . ? C5 S1 Cu1 108.5(3) . . ? C4 S1 Cu1 112.9(3) . . ? C8 S2 C9 102.5(4) . . ? C8 S2 Cu2 105.7(3) . . ? C9 S2 Cu2 110.0(3) . . ? 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 C5 C6 C6 73.7(6) . . . 4_654 ? C7 C7 C8 S2 65.7(11) 5 . . . ? S1 Cu1 Cu2 S2 -17.6(2) . . . . ? I1 Cu1 Cu2 S2 76.57(12) . . . . ? I1 Cu1 Cu2 S2 179.87(11) 4_554 . . . ? I2 Cu1 Cu2 S2 -72.35(12) . . . . ? Cu2 Cu1 Cu2 S2 -139.49(12) 4_554 . . . ? Cu1 Cu1 Cu2 S2 146.95(13) 4_554 . . . ? S1 Cu1 Cu2 I2 154.58(13) . . . 4_554 ? I1 Cu1 Cu2 I2 -111.22(4) . . . 4_554 ? I1 Cu1 Cu2 I2 -7.92(5) 4_554 . . 4_554 ? I2 Cu1 Cu2 I2 99.86(4) . . . 4_554 ? Cu2 Cu1 Cu2 I2 32.72(4) 4_554 . . 4_554 ? Cu1 Cu1 Cu2 I2 -40.85(4) 4_554 . . 4_554 ? S1 Cu1 Cu2 I1 -94.20(14) . . . . ? I1 Cu1 Cu2 I1 103.29(4) 4_554 . . . ? I2 Cu1 Cu2 I1 -148.92(4) . . . . ? Cu2 Cu1 Cu2 I1 143.94(5) 4_554 . . . ? Cu1 Cu1 Cu2 I1 70.37(3) 4_554 . . . ? S1 Cu1 Cu2 I2 54.72(14) . . . . ? I1 Cu1 Cu2 I2 148.92(4) . . . . ? I1 Cu1 Cu2 I2 -107.78(4) 4_554 . . . ? Cu2 Cu1 Cu2 I2 -67.14(3) 4_554 . . . ? Cu1 Cu1 Cu2 I2 -140.71(5) 4_554 . . . ? S1 Cu1 Cu2 Cu1 -164.57(15) . . . 4_554 ? I1 Cu1 Cu2 Cu1 -70.37(3) . . . 4_554 ? I1 Cu1 Cu2 Cu1 32.92(4) 4_554 . . 4_554 ? I2 Cu1 Cu2 Cu1 140.71(5) . . . 4_554 ? Cu2 Cu1 Cu2 Cu1 73.56(5) 4_554 . . 4_554 ? S1 Cu1 Cu2 Cu2 121.86(15) . . . 4_554 ? I1 Cu1 Cu2 Cu2 -143.94(5) . . . 4_554 ? I1 Cu1 Cu2 Cu2 -40.64(4) 4_554 . . 4_554 ? I2 Cu1 Cu2 Cu2 67.14(3) . . . 4_554 ? Cu1 Cu1 Cu2 Cu2 -73.56(5) 4_554 . . 4_554 ? S1 Cu1 I1 Cu1 -146.57(7) . . . 4_554 ? I1 Cu1 I1 Cu1 -26.53(5) 4_554 . . 4_554 ? I2 Cu1 I1 Cu1 97.14(3) . . . 4_554 ? Cu2 Cu1 I1 Cu1 36.22(5) 4_554 . . 4_554 ? Cu2 Cu1 I1 Cu1 70.34(3) . . . 4_554 ? S1 Cu1 I1 Cu2 143.09(8) . . . . ? I1 Cu1 I1 Cu2 -96.86(5) 4_554 . . . ? I2 Cu1 I1 Cu2 26.80(4) . . . . ? Cu2 Cu1 I1 Cu2 -34.12(5) 4_554 . . . ? Cu1 Cu1 I1 Cu2 -70.34(3) 4_554 . . . ? S2 Cu2 I1 Cu1 -140.07(8) . . . . ? I2 Cu2 I1 Cu1 89.24(5) 4_554 . . . ? I2 Cu2 I1 Cu1 -26.86(4) . . . . ? Cu1 Cu2 I1 Cu1 71.66(5) 4_554 . . . ? Cu2 Cu2 I1 Cu1 30.34(5) 4_554 . . . ? S2 Cu2 I1 Cu1 148.27(8) . . . 4_554 ? I2 Cu2 I1 Cu1 17.58(4) 4_554 . . 4_554 ? I2 Cu2 I1 Cu1 -98.52(5) . . . 4_554 ? Cu1 Cu2 I1 Cu1 -71.66(5) . . . 4_554 ? Cu2 Cu2 I1 Cu1 -41.32(5) 4_554 . . 4_554 ? S2 Cu2 I2 Cu2 -148.84(7) . . . 4_554 ? I2 Cu2 I2 Cu2 -26.46(5) 4_554 . . 4_554 ? I1 Cu2 I2 Cu2 95.82(3) . . . 4_554 ? Cu1 Cu2 I2 Cu2 35.10(5) 4_554 . . 4_554 ? Cu1 Cu2 I2 Cu2 69.35(3) . . . 4_554 ? S2 Cu2 I2 Cu1 141.80(8) . . . . ? I2 Cu2 I2 Cu1 -95.82(5) 4_554 . . . ? I1 Cu2 I2 Cu1 26.47(4) . . . . ? Cu1 Cu2 I2 Cu1 -34.26(5) 4_554 . . . ? Cu2 Cu2 I2 Cu1 -69.35(3) 4_554 . . . ? S1 Cu1 I2 Cu2 128.83(7) . . . 4_554 ? I1 Cu1 I2 Cu2 -104.03(5) . . . 4_554 ? I1 Cu1 I2 Cu2 17.29(4) 4_554 . . 4_554 ? Cu1 Cu1 I2 Cu2 -43.23(5) 4_554 . . 4_554 ? Cu2 Cu1 I2 Cu2 -77.09(5) . . . 4_554 ? S1 Cu1 I2 Cu2 -154.08(7) . . . . ? I1 Cu1 I2 Cu2 -26.95(4) . . . . ? I1 Cu1 I2 Cu2 94.37(5) 4_554 . . . ? Cu2 Cu1 I2 Cu2 77.09(5) 4_554 . . . ? Cu1 Cu1 I2 Cu2 33.85(5) 4_554 . . . ? C6 C5 S1 C4 -135.0(6) . . . . ? C6 C5 S1 Cu1 105.2(6) . . . . ? C1 C4 S1 C5 -46.3(7) . . . . ? C2 C4 S1 C5 -166.7(6) . . . . ? C3 C4 S1 C5 75.9(7) . . . . ? C1 C4 S1 Cu1 70.5(7) . . . . ? C2 C4 S1 Cu1 -49.9(7) . . . . ? C3 C4 S1 Cu1 -167.3(6) . . . . ? I1 Cu1 S1 C5 85.7(3) . . . . ? I1 Cu1 S1 C5 -37.2(3) 4_554 . . . ? I2 Cu1 S1 C5 -155.6(3) . . . . ? Cu2 Cu1 S1 C5 -97.7(3) 4_554 . . . ? Cu1 Cu1 S1 C5 8.3(4) 4_554 . . . ? Cu2 Cu1 S1 C5 160.2(3) . . . . ? I1 Cu1 S1 C4 -27.8(3) . . . . ? I1 Cu1 S1 C4 -150.6(3) 4_554 . . . ? I2 Cu1 S1 C4 90.9(3) . . . . ? Cu2 Cu1 S1 C4 148.9(3) 4_554 . . . ? Cu1 Cu1 S1 C4 -105.2(4) 4_554 . . . ? Cu2 Cu1 S1 C4 46.7(4) . . . . ? C7 C8 S2 C9 -178.2(7) . . . . ? C7 C8 S2 Cu2 66.5(7) . . . . ? C11B C9 S2 C8 48.1(17) . . . . ? C10A C9 S2 C8 -57.4(11) . . . . ? C10B C9 S2 C8 -80.7(18) . . . . ? C12A C9 S2 C8 176.8(9) . . . . ? C12B C9 S2 C8 165.7(15) . . . . ? C11A C9 S2 C8 62.5(9) . . . . ? C11B C9 S2 Cu2 160.3(16) . . . . ? C10A C9 S2 Cu2 54.8(10) . . . . ? C10B C9 S2 Cu2 31.4(18) . . . . ? C12A C9 S2 Cu2 -71.1(9) . . . . ? C12B C9 S2 Cu2 -82.1(15) . . . . ? C11A C9 S2 Cu2 174.6(8) . . . . ? I2 Cu2 S2 C8 160.9(3) 4_554 . . . ? I1 Cu2 S2 C8 30.5(3) . . . . ? I2 Cu2 S2 C8 -83.5(3) . . . . ? Cu1 Cu2 S2 C8 89.2(4) 4_554 . . . ? Cu1 Cu2 S2 C8 -27.5(4) . . . . ? Cu2 Cu2 S2 C8 -132.7(3) 4_554 . . . ? I2 Cu2 S2 C9 50.9(3) 4_554 . . . ? I1 Cu2 S2 C9 -79.5(3) . . . . ? I2 Cu2 S2 C9 166.5(3) . . . . ? Cu1 Cu2 S2 C9 -20.8(3) 4_554 . . . ? Cu1 Cu2 S2 C9 -137.6(3) . . . . ? Cu2 Cu2 S2 C9 117.3(3) 4_554 . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.42 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 1.827 _refine_diff_density_min -1.746 _refine_diff_density_rms 0.212 #===END