# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2011 data_publication_text _journal_name_full CrystEngComm #TrackingRef '- MSF-6-9.cif' _journal_coden_Cambridge 1350 _publ_contact_author_name 'Hongbin Du' _publ_contact_author_address ;Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China ; _publ_contact_author_email hbdu@nju.edu.cn _publ_contact_author_phone 86-25-83686581 _publ_contact_author_fax 86-25-83314502 #======================================================================= # 2. TITLE AND AUTHOR LIST _publ_section_title ; Cuprous iodide coordination polymers (CuI)x(L)x.y(solvent) built on linear thioether linkers ; loop_ _publ_author_name _publ_author_address 'Jun Zhang' ;Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China ; 'Yun-Shan Xue' ;Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China ; 'Yi-Zhi Li' ;Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China ; 'Xiao-Zeng You' ;Coordination Chemistry Institute State Key Laboratory of Coordination Chemistry School of Chemistry and Chemical Engineering Nanjing University Nanjing 210093 China ; data_MSF-6 _database_code_depnum_ccdc_archive 'CCDC 785685' #TrackingRef '- MSF-6-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C10 H14 Cu I S2' _chemical_formula_sum 'C10 H14 Cu I S2' _chemical_formula_weight 388.77 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 'C 2/m' _symmetry_space_group_name_Hall '-C 2y' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 8.792(5) _cell_length_b 21.509(12) _cell_length_c 7.436(4) _cell_angle_alpha 90.00 _cell_angle_beta 103.882(7) _cell_angle_gamma 90.00 _cell_volume 1365.1(13) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 2353 _cell_measurement_theta_min 2.587 _cell_measurement_theta_max 28.213 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.892 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 752 _exptl_absorpt_coefficient_mu 4.131 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.4921 _exptl_absorpt_correction_T_max 0.5955 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 3714 _diffrn_reflns_av_R_equivalents 0.0462 _diffrn_reflns_av_sigmaI/netI 0.0601 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -26 _diffrn_reflns_limit_k_max 26 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 26.00 _reflns_number_total 1386 _reflns_number_gt 1087 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 1386 _refine_ls_number_parameters 67 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0649 _refine_ls_R_factor_gt 0.0516 _refine_ls_wR_factor_ref 0.1266 _refine_ls_wR_factor_gt 0.1233 _refine_ls_goodness_of_fit_ref 1.050 _refine_ls_restrained_S_all 1.050 _refine_ls_shift/su_max 0.000 _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 0.2721(9) 0.3070(4) 0.5868(10) 0.0440(17) Uani 1 1 d . . . H1 H 0.2873 0.3457 0.6441 0.053 Uiso 1 1 calc R . . C2 C 0.1785(8) 0.3022(3) 0.4086(9) 0.0337(14) Uani 1 1 d . . . C3 C 0.1573(8) 0.2443(3) 0.3198(9) 0.0357(14) Uani 1 1 d . . . H3 H 0.0962 0.2407 0.1994 0.043 Uiso 1 1 calc R . . C4 C 0.2412(9) 0.4090(4) 0.2247(12) 0.0486(19) Uani 1 1 d . . . H4A H 0.1998 0.4457 0.1536 0.058 Uiso 1 1 calc R . . H4B H 0.3140 0.4230 0.3370 0.058 Uiso 1 1 calc R . . C5 C 0.3298(9) 0.3714(4) 0.1143(11) 0.051(2) Uani 1 1 d . . . H5A H 0.3826 0.3378 0.1888 0.076 Uiso 1 1 calc R . . H5B H 0.4055 0.3974 0.0767 0.076 Uiso 1 1 calc R . . H5C H 0.2582 0.3549 0.0065 0.076 Uiso 1 1 calc R . . Cu1 Cu 0.0000 0.43414(5) 0.5000 0.0382(3) Uani 1 2 d S . . I1 I 0.22729(8) 0.5000 0.71135(9) 0.0375(2) Uani 1 2 d S . . S1 S 0.0795(2) 0.36851(8) 0.2888(2) 0.0414(4) 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 0.048(4) 0.045(4) 0.035(4) -0.012(3) 0.001(3) 0.004(3) C2 0.039(4) 0.028(3) 0.037(3) -0.004(3) 0.014(3) 0.008(3) C3 0.034(3) 0.033(3) 0.035(3) -0.007(3) -0.001(3) 0.006(3) C4 0.045(4) 0.046(5) 0.059(5) 0.012(4) 0.022(4) 0.012(3) C5 0.045(4) 0.063(5) 0.050(4) 0.020(4) 0.020(4) 0.025(4) Cu1 0.0476(7) 0.0275(6) 0.0403(6) 0.000 0.0122(5) 0.000 I1 0.0433(4) 0.0308(4) 0.0387(4) 0.000 0.0105(3) 0.000 S1 0.0480(10) 0.0299(9) 0.0449(9) 0.0030(7) 0.0081(8) 0.0113(7) _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 C3 1.370(10) 7_556 ? C1 C2 1.386(10) . ? C1 H1 0.9300 . ? C2 C3 1.402(9) . ? C2 S1 1.792(6) . ? C3 C1 1.370(10) 7_556 ? C3 H3 0.9300 . ? C4 C5 1.498(10) . ? C4 S1 1.826(8) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? Cu1 S1 2.340(2) 2_556 ? Cu1 S1 2.340(2) . ? Cu1 I1 2.6387(12) . ? Cu1 I1 2.6387(12) 5_566 ? Cu1 Cu1 2.833(3) 5_566 ? I1 Cu1 2.6387(12) 5_566 ? 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 C3 C1 C2 121.2(7) 7_556 . ? C3 C1 H1 119.4 7_556 . ? C2 C1 H1 119.4 . . ? C1 C2 C3 119.8(6) . . ? C1 C2 S1 121.5(5) . . ? C3 C2 S1 118.6(5) . . ? C1 C3 C2 119.0(6) 7_556 . ? C1 C3 H3 120.5 7_556 . ? C2 C3 H3 120.5 . . ? C5 C4 S1 115.2(6) . . ? C5 C4 H4A 108.5 . . ? S1 C4 H4A 108.5 . . ? C5 C4 H4B 108.5 . . ? S1 C4 H4B 108.5 . . ? H4A C4 H4B 107.5 . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? S1 Cu1 S1 105.78(11) 2_556 . ? S1 Cu1 I1 103.27(6) 2_556 . ? S1 Cu1 I1 114.72(6) . . ? S1 Cu1 I1 114.72(6) 2_556 5_566 ? S1 Cu1 I1 103.27(6) . 5_566 ? I1 Cu1 I1 115.06(6) . 5_566 ? S1 Cu1 Cu1 127.11(5) 2_556 5_566 ? S1 Cu1 Cu1 127.11(5) . 5_566 ? I1 Cu1 Cu1 57.53(3) . 5_566 ? I1 Cu1 Cu1 57.53(3) 5_566 5_566 ? Cu1 I1 Cu1 64.94(6) . 5_566 ? C2 S1 C4 101.2(4) . . ? C2 S1 Cu1 109.5(2) . . ? C4 S1 Cu1 105.3(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 C3 C1 C2 C3 -1.2(13) 7_556 . . . ? C3 C1 C2 S1 177.5(6) 7_556 . . . ? C1 C2 C3 C1 1.2(12) . . . 7_556 ? S1 C2 C3 C1 -177.6(6) . . . 7_556 ? S1 Cu1 I1 Cu1 -125.78(6) 2_556 . . 5_566 ? S1 Cu1 I1 Cu1 119.63(6) . . . 5_566 ? I1 Cu1 I1 Cu1 0.0 5_566 . . 5_566 ? C1 C2 S1 C4 75.6(7) . . . . ? C3 C2 S1 C4 -105.7(6) . . . . ? C1 C2 S1 Cu1 -35.2(7) . . . . ? C3 C2 S1 Cu1 143.5(5) . . . . ? C5 C4 S1 C2 56.2(7) . . . . ? C5 C4 S1 Cu1 170.2(5) . . . . ? S1 Cu1 S1 C2 -37.8(3) 2_556 . . . ? I1 Cu1 S1 C2 75.3(3) . . . . ? I1 Cu1 S1 C2 -158.7(3) 5_566 . . . ? Cu1 Cu1 S1 C2 142.2(3) 5_566 . . . ? S1 Cu1 S1 C4 -145.9(3) 2_556 . . . ? I1 Cu1 S1 C4 -32.7(3) . . . . ? I1 Cu1 S1 C4 93.3(3) 5_566 . . . ? Cu1 Cu1 S1 C4 34.1(3) 5_566 . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.012 _refine_diff_density_min -1.903 _refine_diff_density_rms 0.164 #===END data_MSF-7 _database_code_depnum_ccdc_archive 'CCDC 785686' #TrackingRef '- MSF-6-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C60 H84 Cu12 I12 S12' _chemical_formula_sum 'C60 H84 Cu12 I12 S12' _chemical_formula_weight 3475.27 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P-1 ' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.1804(9) _cell_length_b 17.3956(14) _cell_length_c 25.706(2) _cell_angle_alpha 107.4560(10) _cell_angle_beta 90.016(2) _cell_angle_gamma 95.2510(10) _cell_volume 4747.2(7) _cell_formula_units_Z 2 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4585 _cell_measurement_theta_min 2.312 _cell_measurement_theta_max 23.507 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.431 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3240 _exptl_absorpt_coefficient_mu 6.827 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3151 _exptl_absorpt_correction_T_max 0.3421 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 26254 _diffrn_reflns_av_R_equivalents 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0463 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_theta_min 1.66 _diffrn_reflns_theta_max 26.00 _reflns_number_total 18334 _reflns_number_gt 13807 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type fullcycle _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 18334 _refine_ls_number_parameters 877 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0804 _refine_ls_R_factor_gt 0.0597 _refine_ls_wR_factor_ref 0.1489 _refine_ls_wR_factor_gt 0.1428 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.000 _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 -0.2509(9) 0.0817(8) 0.0699(4) 0.066(3) Uani 1 1 d . . . H1A H -0.2572 0.0459 0.0332 0.100 Uiso 1 1 calc R . . H1B H -0.2373 0.1367 0.0692 0.100 Uiso 1 1 calc R . . H1C H -0.3241 0.0750 0.0882 0.100 Uiso 1 1 calc R . . C2 C -0.1466(11) 0.0620(8) 0.1001(4) 0.065(3) Uani 1 1 d . . . H2A H -0.1721 0.0576 0.1353 0.078 Uiso 1 1 calc R . . H2B H -0.0813 0.1047 0.1062 0.078 Uiso 1 1 calc R . . C3 C 0.0439(9) -0.0312(7) 0.0957(4) 0.050(2) Uani 1 1 d . . . C4 C 0.1499(8) -0.0061(6) 0.0753(4) 0.046(2) Uani 1 1 d . . . H4 H 0.1495 0.0084 0.0433 0.056 Uiso 1 1 calc R . . C5 C 0.2568(8) -0.0031(5) 0.1035(4) 0.0397(18) Uani 1 1 d . . . H5 H 0.3294 0.0121 0.0900 0.048 Uiso 1 1 calc R . . C6 C 0.2549(8) -0.0232(5) 0.1526(3) 0.0400(18) Uani 1 1 d . . . C7 C 0.1461(10) -0.0488(8) 0.1724(4) 0.060(3) Uani 1 1 d . . . H7 H 0.1435 -0.0600 0.2055 0.072 Uiso 1 1 calc R . . C8 C 0.0473(9) -0.0562(6) 0.1422(4) 0.051(2) Uani 1 1 d . . . H8 H -0.0234 -0.0794 0.1526 0.061 Uiso 1 1 calc R . . C9 C 0.5130(8) 0.0231(7) 0.1606(4) 0.051(2) Uani 1 1 d . . . H9A H 0.5878 0.0110 0.1741 0.061 Uiso 1 1 calc R . . H9B H 0.5094 -0.0014 0.1214 0.061 Uiso 1 1 calc R . . C10 C 0.5161(12) 0.1111(8) 0.1722(5) 0.071(3) Uani 1 1 d . . . H10A H 0.4779 0.1232 0.1425 0.107 Uiso 1 1 calc R . . H10B H 0.5981 0.1345 0.1766 0.107 Uiso 1 1 calc R . . H10C H 0.4744 0.1334 0.2052 0.107 Uiso 1 1 calc R . . C11 C -0.0895(10) 0.0038(7) 0.2908(5) 0.066(3) Uani 1 1 d . . . H11A H -0.0786 0.0615 0.2987 0.099 Uiso 1 1 calc R . . H11B H -0.1644 -0.0167 0.2711 0.099 Uiso 1 1 calc R . . H11C H -0.0248 -0.0199 0.2692 0.099 Uiso 1 1 calc R . . C12 C -0.0908(9) -0.0183(8) 0.3450(5) 0.061(3) Uani 1 1 d . . . H12A H -0.0590 -0.0701 0.3396 0.074 Uiso 1 1 calc R . . H12B H -0.1723 -0.0220 0.3576 0.074 Uiso 1 1 calc R . . C13 C 0.0127(12) -0.0540(7) 0.4518(4) 0.063(3) Uani 1 1 d . . . H13 H 0.0221 -0.0921 0.4182 0.075 Uiso 1 1 calc R . . C14 C -0.0016(9) 0.0265(6) 0.4536(4) 0.049(2) Uani 1 1 d . . . C15 C -0.0134(7) 0.0773(6) 0.5032(4) 0.042(2) Uani 1 1 d . . . H15 H -0.0224 0.1312 0.5067 0.051 Uiso 1 1 calc R . . C16 C 0.3599(10) 0.3871(7) 0.4851(4) 0.056(3) Uani 1 1 d . . . H16A H 0.3039 0.3448 0.4900 0.084 Uiso 1 1 calc R . . H16B H 0.3264 0.4381 0.4983 0.084 Uiso 1 1 calc R . . H16C H 0.4334 0.3892 0.5050 0.084 Uiso 1 1 calc R . . C17 C 0.3855(8) 0.3699(7) 0.4240(4) 0.051(2) Uani 1 1 d . . . H17A H 0.4079 0.4221 0.4185 0.061 Uiso 1 1 calc R . . H17B H 0.3093 0.3494 0.4046 0.061 Uiso 1 1 calc R . . C18 C 0.6228(9) 0.3323(6) 0.4340(4) 0.048(2) Uani 1 1 d . . . C19 C 0.7050(11) 0.3934(6) 0.4275(5) 0.059(3) Uani 1 1 d . . . H19 H 0.6896 0.4194 0.4018 0.071 Uiso 1 1 calc R . . C20 C 0.8103(10) 0.4157(6) 0.4594(4) 0.059(3) Uani 1 1 d . . . H20 H 0.8653 0.4566 0.4550 0.071 Uiso 1 1 calc R . . C21 C 0.8333(8) 0.3768(4) 0.4978(4) 0.0391(19) Uani 1 1 d . . . C22 C 0.7511(10) 0.3157(6) 0.5044(5) 0.058(3) Uani 1 1 d . . . H22 H 0.7665 0.2897 0.5301 0.070 Uiso 1 1 calc R . . C23 C 0.6459(10) 0.2934(7) 0.4725(5) 0.064(3) Uani 1 1 d . . . H23 H 0.5909 0.2525 0.4768 0.076 Uiso 1 1 calc R . . C24 C 1.0414(8) 0.3108(6) 0.5089(4) 0.045(2) Uani 1 1 d . . . H24A H 1.1183 0.3161 0.5276 0.054 Uiso 1 1 calc R . . H24B H 0.9905 0.2679 0.5170 0.054 Uiso 1 1 calc R . . C25 C 1.0598(10) 0.2882(7) 0.4477(4) 0.059(3) Uani 1 1 d . . . H25A H 0.9888 0.2574 0.4287 0.088 Uiso 1 1 calc R . . H25B H 1.1269 0.2565 0.4387 0.088 Uiso 1 1 calc R . . H25C H 1.0753 0.3366 0.4372 0.088 Uiso 1 1 calc R . . C26 C 0.9418(9) 0.2624(6) 0.8060(4) 0.046(2) Uani 1 1 d . . . H26A H 0.9655 0.3191 0.8220 0.070 Uiso 1 1 calc R . . H26B H 0.9429 0.2355 0.8336 0.070 Uiso 1 1 calc R . . H26C H 0.8622 0.2552 0.7902 0.070 Uiso 1 1 calc R . . C27 C 1.0288(9) 0.2265(6) 0.7617(4) 0.047(2) Uani 1 1 d . . . H27A H 0.9842 0.2028 0.7274 0.056 Uiso 1 1 calc R . . H27B H 1.0651 0.1834 0.7708 0.056 Uiso 1 1 calc R . . C28 C 1.2304(8) 0.2382(5) 0.7050(3) 0.0364(17) Uani 1 1 d . . . C29 C 1.3338(9) 0.2069(5) 0.7208(3) 0.043(2) Uani 1 1 d . . . H29 H 1.3566 0.2242 0.7576 0.052 Uiso 1 1 calc R . . C30 C 1.3990(8) 0.1557(5) 0.6874(3) 0.0371(18) Uani 1 1 d . . . H30 H 1.4599 0.1329 0.7005 0.045 Uiso 1 1 calc R . . C31 C 1.3751(8) 0.1372(5) 0.6338(3) 0.0399(19) Uani 1 1 d . . . C32 C 1.2817(8) 0.1610(6) 0.6113(4) 0.046(2) Uani 1 1 d . . . H32 H 1.2654 0.1436 0.5739 0.055 Uiso 1 1 calc R . . C33 C 1.2072(9) 0.2161(6) 0.6494(3) 0.048(2) Uani 1 1 d . . . H33 H 1.1438 0.2364 0.6360 0.058 Uiso 1 1 calc R . . C34 C 1.5841(7) 0.1500(5) 0.5741(4) 0.0402(19) Uani 1 1 d . . . H34A H 1.5454 0.1902 0.5627 0.048 Uiso 1 1 calc R . . H34B H 1.6274 0.1768 0.6084 0.048 Uiso 1 1 calc R . . C35 C 1.6684(10) 0.1105(7) 0.5320(4) 0.058(3) Uani 1 1 d . . . H35A H 1.7065 0.0710 0.5437 0.087 Uiso 1 1 calc R . . H35B H 1.7284 0.1507 0.5270 0.087 Uiso 1 1 calc R . . H35C H 1.6249 0.0845 0.4982 0.087 Uiso 1 1 calc R . . C36 C 1.1002(9) 0.7666(6) 0.6953(4) 0.045(2) Uani 1 1 d . . . H36A H 1.0309 0.7521 0.7136 0.068 Uiso 1 1 calc R . . H36B H 1.0825 0.7510 0.6567 0.068 Uiso 1 1 calc R . . H36C H 1.1207 0.8241 0.7086 0.068 Uiso 1 1 calc R . . C37 C 1.2011(8) 0.7250(5) 0.7056(3) 0.0379(18) Uani 1 1 d . . . H37A H 1.2714 0.7635 0.7176 0.045 Uiso 1 1 calc R . . H37B H 1.2200 0.6845 0.6723 0.045 Uiso 1 1 calc R . . C38 C 1.3030(8) 0.6673(6) 0.7839(4) 0.046(2) Uani 1 1 d . . . C39 C 1.3144(8) 0.6783(6) 0.8410(3) 0.043(2) Uani 1 1 d . . . H39 H 1.2484 0.6862 0.8634 0.052 Uiso 1 1 calc R . . C40 C 1.4353(9) 0.6766(6) 0.8628(4) 0.054(2) Uani 1 1 d . . . H40 H 1.4456 0.6841 0.9000 0.064 Uiso 1 1 calc R . . C41 C 1.5280(8) 0.6650(6) 0.8323(4) 0.046(2) Uani 1 1 d . . . C42 C 1.5218(10) 0.6498(6) 0.7733(4) 0.054(2) Uani 1 1 d . . . H42 H 1.5881 0.6386 0.7514 0.065 Uiso 1 1 calc R . . C43 C 1.4037(9) 0.6538(6) 0.7518(5) 0.058(3) Uani 1 1 d . . . H43 H 1.3946 0.6471 0.7147 0.070 Uiso 1 1 calc R . . C44 C 1.7934(10) 0.6928(8) 0.8283(5) 0.063(3) Uani 1 1 d . . . H44A H 1.8680 0.6822 0.8429 0.076 Uiso 1 1 calc R . . H44B H 1.7882 0.6634 0.7896 0.076 Uiso 1 1 calc R . . C45 C 1.7964(11) 0.7818(7) 0.8352(5) 0.065(3) Uani 1 1 d . . . H45A H 1.7192 0.7998 0.8464 0.097 Uiso 1 1 calc R . . H45B H 1.8154 0.7916 0.8012 0.097 Uiso 1 1 calc R . . H45C H 1.8563 0.8108 0.8625 0.097 Uiso 1 1 calc R . . C46 C 0.5460(10) 0.4226(6) 0.6487(5) 0.056(3) Uani 1 1 d . . . H46A H 0.5150 0.4741 0.6638 0.084 Uiso 1 1 calc R . . H46B H 0.4951 0.3901 0.6186 0.084 Uiso 1 1 calc R . . H46C H 0.6258 0.4306 0.6363 0.084 Uiso 1 1 calc R . . C47 C 0.5491(9) 0.3810(7) 0.6912(5) 0.055(2) Uani 1 1 d . . . H47A H 0.5807 0.3290 0.6760 0.066 Uiso 1 1 calc R . . H47B H 0.4682 0.3713 0.7029 0.066 Uiso 1 1 calc R . . C48 C 0.6414(8) 0.3803(5) 0.7939(4) 0.0424(19) Uani 1 1 d . . . C49 C 0.6220(9) 0.2963(6) 0.7748(4) 0.046(2) Uani 1 1 d . . . H49 H 0.6072 0.2704 0.7378 0.055 Uiso 1 1 calc R . . C50 C 0.6248(8) 0.2511(6) 0.8111(4) 0.047(2) Uani 1 1 d . . . H50 H 0.6118 0.1950 0.7984 0.057 Uiso 1 1 calc R . . C51 C 0.6469(9) 0.2899(5) 0.8664(4) 0.044(2) Uani 1 1 d . . . C52 C 0.6662(9) 0.3738(6) 0.8855(4) 0.049(2) Uani 1 1 d . . . H52 H 0.6810 0.3998 0.9225 0.059 Uiso 1 1 calc R . . C53 C 0.6635(10) 0.4190(6) 0.8492(4) 0.051(2) Uani 1 1 d . . . H53 H 0.6765 0.4752 0.8620 0.061 Uiso 1 1 calc R . . C54 C 0.7524(9) 0.2806(5) 0.9643(4) 0.047(2) Uani 1 1 d . . . H54A H 0.8297 0.2852 0.9478 0.056 Uiso 1 1 calc R . . H54B H 0.7312 0.3349 0.9823 0.056 Uiso 1 1 calc R . . C55 C 0.7627(10) 0.2372(7) 1.0056(4) 0.055(3) Uani 1 1 d . . . H55A H 0.7027 0.2526 1.0324 0.083 Uiso 1 1 calc R . . H55B H 0.8411 0.2511 1.0230 0.083 Uiso 1 1 calc R . . H55C H 0.7512 0.1799 0.9880 0.083 Uiso 1 1 calc R . . C56 C 0.3584(11) 0.4446(9) 0.8579(5) 0.077(4) Uani 1 1 d . . . H56A H 0.3365 0.3873 0.8436 0.116 Uiso 1 1 calc R . . H56B H 0.4415 0.4542 0.8695 0.116 Uiso 1 1 calc R . . H56C H 0.3460 0.4697 0.8300 0.116 Uiso 1 1 calc R . . C57 C 0.2810(11) 0.4802(6) 0.9062(5) 0.060(3) Uani 1 1 d . . . H57A H 0.2441 0.5260 0.9013 0.071 Uiso 1 1 calc R . . H57B H 0.3298 0.4986 0.9396 0.071 Uiso 1 1 calc R . . C58 C 0.1195(11) 0.4899(7) 1.0115(5) 0.065(3) Uani 1 1 d . . . H58 H 0.1991 0.4853 1.0197 0.078 Uiso 1 1 calc R . . C59 C 0.0724(9) 0.4562(6) 0.9613(4) 0.048(2) Uani 1 1 d . . . C60 C -0.0422(9) 0.4659(6) 0.9471(4) 0.050(2) Uani 1 1 d . . . H60 H -0.0701 0.4442 0.9111 0.060 Uiso 1 1 calc R . . Cu1 Cu 0.43341(10) 0.00920(7) 0.37687(5) 0.0449(2) Uani 1 1 d . . . Cu2 Cu 0.20351(10) 0.06686(7) 0.36745(5) 0.0445(2) Uani 1 1 d . . . Cu3 Cu 0.36588(10) 0.04147(7) 0.28187(5) 0.0446(2) Uani 1 1 d . . . Cu4 Cu 0.41684(10) 0.17027(7) 0.37244(5) 0.0450(2) Uani 1 1 d . . . Cu5 Cu 0.96038(10) 0.42734(7) 0.62688(5) 0.0456(2) Uani 1 1 d . . . Cu6 Cu 0.83766(10) 0.45080(7) 0.71944(5) 0.0461(2) Uani 1 1 d . . . Cu7 Cu 1.05334(10) 0.38699(7) 0.71601(5) 0.0456(2) Uani 1 1 d . . . Cu8 Cu 1.05871(10) 0.54852(7) 0.71947(5) 0.0463(2) Uani 1 1 d . . . Cu9 Cu 0.44955(10) 0.23339(7) 0.94952(5) 0.0455(2) Uani 1 1 d . . . Cu10 Cu 0.24893(10) 0.31106(7) 0.94820(5) 0.0458(2) Uani 1 1 d . . . Cu11 Cu 0.21580(10) 0.15588(7) 0.95613(5) 0.0455(2) Uani 1 1 d . . . Cu12 Cu 0.32242(10) 0.27537(7) 1.04517(5) 0.0458(2) Uani 1 1 d . . . I1 I 0.25080(5) -0.08317(3) 0.31442(2) 0.04401(13) Uani 1 1 d . . . I2 I 0.34010(5) 0.12688(3) 0.45747(2) 0.04389(13) Uani 1 1 d . . . I3 I 0.23086(5) 0.16395(3) 0.30348(2) 0.04423(13) Uani 1 1 d . . . I4 I 0.59127(5) 0.07947(4) 0.32423(2) 0.04486(14) Uani 1 1 d . . . I5 I 0.86590(5) 0.29894(3) 0.65138(2) 0.04456(13) Uani 1 1 d . . . I6 I 0.98868(5) 0.50158(4) 0.80480(2) 0.04561(14) Uani 1 1 d . . . I7 I 0.86077(5) 0.56453(4) 0.66566(2) 0.04601(14) Uani 1 1 d . . . I8 I 1.20182(5) 0.44957(3) 0.65456(2) 0.04480(14) Uani 1 1 d . . . I9 I 0.41251(5) 0.13229(4) 1.01077(2) 0.04501(14) Uani 1 1 d . . . I10 I 0.44432(5) 0.38922(3) 1.00729(2) 0.04518(13) Uani 1 1 d . . . I11 I 0.29382(5) 0.17985(4) 0.86470(2) 0.04451(13) Uani 1 1 d . . . I12 I 0.09165(5) 0.27036(4) 1.01737(2) 0.04600(14) Uani 1 1 d . . . S1 S -0.0948(2) -0.03621(16) 0.05778(10) 0.0539(6) Uani 1 1 d . . . S2 S 0.38665(19) -0.02540(14) 0.19021(9) 0.0420(4) Uani 1 1 d . . . S3 S 0.0044(2) 0.06327(15) 0.39586(11) 0.0523(5) Uani 1 1 d . . . S4 S 0.4939(2) 0.30391(15) 0.38908(10) 0.0540(6) Uani 1 1 d . . . S5 S 0.9727(2) 0.40490(13) 0.53360(9) 0.0444(5) Uani 1 1 d . . . S6 S 1.1484(2) 0.30092(14) 0.75297(9) 0.0436(5) Uani 1 1 d . . . S7 S 1.46991(17) 0.07103(12) 0.58274(8) 0.0351(4) Uani 1 1 d . . . S8 S 1.1622(2) 0.67646(15) 0.75835(10) 0.0497(5) Uani 1 1 d . . . S9 S 1.6662(2) 0.65475(16) 0.86245(10) 0.0524(5) Uani 1 1 d . . . S10 S 0.6433(2) 0.44230(16) 0.74992(11) 0.0538(6) Uani 1 1 d . . . S11 S 0.6394(2) 0.22884(14) 0.91079(9) 0.0469(5) Uani 1 1 d . . . S12 S 0.16171(19) 0.39815(14) 0.91001(10) 0.0439(5) 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 0.041(5) 0.085(8) 0.053(6) -0.008(6) -0.013(5) -0.002(5) C2 0.063(7) 0.091(9) 0.046(6) 0.026(6) 0.009(5) 0.020(6) C3 0.046(5) 0.075(7) 0.034(5) 0.018(4) 0.002(4) 0.022(5) C4 0.048(5) 0.045(5) 0.045(5) 0.020(4) -0.019(4) -0.026(4) C5 0.036(4) 0.045(5) 0.043(5) 0.020(4) 0.004(3) 0.005(4) C6 0.047(5) 0.043(5) 0.028(4) 0.009(3) -0.005(3) 0.006(4) C7 0.056(6) 0.086(8) 0.041(5) 0.033(5) -0.012(4) -0.029(6) C8 0.043(5) 0.058(6) 0.057(6) 0.035(5) -0.014(4) -0.024(4) C9 0.034(5) 0.072(7) 0.054(6) 0.029(5) 0.006(4) 0.008(4) C10 0.075(8) 0.073(8) 0.065(7) 0.016(6) 0.039(6) 0.018(6) C11 0.056(6) 0.065(7) 0.084(8) 0.039(6) -0.036(6) -0.012(5) C12 0.035(5) 0.078(7) 0.086(8) 0.052(7) -0.010(5) -0.010(5) C13 0.095(9) 0.059(6) 0.042(5) 0.021(5) 0.036(6) 0.032(6) C14 0.046(5) 0.046(5) 0.054(6) 0.011(4) 0.012(4) 0.012(4) C15 0.030(4) 0.057(5) 0.042(5) 0.015(4) 0.012(3) 0.018(4) C16 0.055(6) 0.061(6) 0.054(6) 0.021(5) -0.016(5) -0.005(5) C17 0.031(4) 0.064(6) 0.056(6) 0.022(5) -0.017(4) -0.020(4) C18 0.047(5) 0.047(5) 0.047(5) 0.010(4) -0.006(4) -0.008(4) C19 0.080(7) 0.047(5) 0.059(6) 0.034(5) -0.018(5) -0.017(5) C20 0.073(7) 0.052(6) 0.060(6) 0.036(5) -0.016(5) -0.026(5) C21 0.056(5) 0.014(3) 0.043(4) 0.006(3) 0.001(4) -0.005(3) C22 0.066(7) 0.035(5) 0.068(7) 0.016(5) -0.011(5) -0.029(5) C23 0.057(6) 0.059(6) 0.080(8) 0.038(6) -0.028(6) -0.025(5) C24 0.037(5) 0.047(5) 0.051(5) 0.016(4) 0.006(4) -0.004(4) C25 0.054(6) 0.056(6) 0.053(6) 0.000(5) -0.003(5) -0.008(5) C26 0.050(5) 0.049(5) 0.049(5) 0.028(4) 0.024(4) 0.006(4) C27 0.046(5) 0.037(5) 0.055(5) 0.010(4) 0.002(4) 0.005(4) C28 0.039(4) 0.045(5) 0.026(4) 0.012(3) 0.002(3) -0.001(3) C29 0.053(5) 0.043(5) 0.029(4) 0.003(3) -0.013(4) 0.013(4) C30 0.048(5) 0.038(4) 0.029(4) 0.011(3) -0.002(3) 0.024(4) C31 0.051(5) 0.038(4) 0.029(4) 0.003(3) 0.002(3) 0.026(4) C32 0.038(5) 0.062(6) 0.031(4) 0.003(4) 0.010(3) 0.018(4) C33 0.063(6) 0.063(6) 0.022(4) 0.008(4) -0.010(4) 0.034(5) C34 0.035(4) 0.022(4) 0.062(5) 0.009(4) 0.016(4) 0.007(3) C35 0.070(7) 0.062(6) 0.047(6) 0.023(5) 0.024(5) 0.012(5) C36 0.055(6) 0.048(5) 0.043(5) 0.024(4) 0.019(4) 0.020(4) C37 0.041(4) 0.045(5) 0.030(4) 0.010(3) 0.013(3) 0.020(4) C38 0.042(5) 0.052(5) 0.036(5) 0.000(4) -0.004(4) 0.010(4) C39 0.041(5) 0.049(5) 0.033(4) 0.008(4) -0.012(3) -0.018(4) C40 0.045(5) 0.053(6) 0.044(5) -0.012(4) -0.002(4) -0.004(4) C41 0.042(5) 0.052(5) 0.034(4) -0.002(4) -0.003(4) 0.006(4) C42 0.062(6) 0.048(5) 0.047(5) 0.006(4) -0.006(5) 0.003(5) C43 0.050(6) 0.049(6) 0.086(8) 0.033(6) 0.015(5) 0.024(5) C44 0.047(6) 0.075(8) 0.069(7) 0.025(6) 0.001(5) 0.000(5) C45 0.068(7) 0.065(7) 0.052(6) 0.013(5) -0.022(5) -0.022(6) C46 0.056(6) 0.050(6) 0.069(7) 0.029(5) 0.014(5) 0.004(4) C47 0.047(6) 0.058(6) 0.067(7) 0.031(5) 0.002(5) -0.001(4) C48 0.035(4) 0.036(4) 0.055(5) 0.011(4) 0.007(4) 0.010(3) C49 0.051(5) 0.049(5) 0.032(4) 0.004(4) 0.008(4) 0.002(4) C50 0.043(5) 0.047(5) 0.040(5) -0.003(4) 0.009(4) -0.004(4) C51 0.050(5) 0.041(5) 0.040(5) 0.012(4) -0.003(4) 0.002(4) C52 0.063(6) 0.043(5) 0.034(4) 0.003(4) -0.011(4) -0.004(4) C53 0.070(7) 0.035(5) 0.044(5) 0.007(4) -0.008(4) 0.002(4) C54 0.047(5) 0.026(4) 0.067(6) 0.014(4) -0.004(4) 0.000(4) C55 0.059(6) 0.077(7) 0.043(5) 0.035(5) 0.014(4) 0.019(5) C56 0.062(7) 0.090(9) 0.061(7) 0.005(7) 0.000(6) -0.023(7) C57 0.070(7) 0.043(5) 0.057(6) 0.008(5) -0.003(5) -0.013(5) C58 0.058(6) 0.057(6) 0.057(6) -0.021(5) -0.016(5) 0.018(5) C59 0.042(5) 0.043(5) 0.052(5) 0.003(4) -0.004(4) 0.001(4) C60 0.047(5) 0.055(6) 0.039(5) -0.002(4) -0.016(4) 0.012(4) Cu1 0.0403(6) 0.0463(6) 0.0498(6) 0.0171(5) -0.0036(5) 0.0050(4) Cu2 0.0395(6) 0.0457(6) 0.0502(6) 0.0180(5) -0.0043(4) 0.0025(4) Cu3 0.0417(6) 0.0466(6) 0.0476(6) 0.0170(5) -0.0033(4) 0.0047(4) Cu4 0.0423(6) 0.0452(6) 0.0488(6) 0.0164(5) -0.0052(4) 0.0031(4) Cu5 0.0453(6) 0.0446(6) 0.0494(6) 0.0177(5) -0.0046(5) 0.0050(5) Cu6 0.0434(6) 0.0463(6) 0.0509(6) 0.0175(5) -0.0036(5) 0.0055(5) Cu7 0.0430(6) 0.0469(6) 0.0499(6) 0.0189(5) -0.0030(5) 0.0056(5) Cu8 0.0422(6) 0.0465(6) 0.0526(6) 0.0184(5) -0.0044(5) 0.0043(4) Cu9 0.0414(6) 0.0471(6) 0.0497(6) 0.0171(5) -0.0032(5) 0.0048(4) Cu10 0.0423(6) 0.0452(6) 0.0526(6) 0.0185(5) -0.0032(5) 0.0056(4) Cu11 0.0435(6) 0.0446(6) 0.0506(6) 0.0177(5) -0.0040(5) 0.0035(4) Cu12 0.0420(6) 0.0475(6) 0.0504(6) 0.0181(5) -0.0030(5) 0.0048(4) I1 0.0408(3) 0.0446(3) 0.0487(3) 0.0172(2) -0.0043(2) 0.0041(2) I2 0.0418(3) 0.0452(3) 0.0470(3) 0.0171(2) -0.0032(2) 0.0046(2) I3 0.0412(3) 0.0452(3) 0.0485(3) 0.0174(2) -0.0040(2) 0.0045(2) I4 0.0411(3) 0.0459(3) 0.0497(3) 0.0175(2) -0.0034(2) 0.0044(2) I5 0.0414(3) 0.0446(3) 0.0497(3) 0.0173(2) -0.0042(2) 0.0038(2) I6 0.0442(3) 0.0456(3) 0.0491(3) 0.0170(2) -0.0037(2) 0.0056(2) I7 0.0432(3) 0.0456(3) 0.0516(3) 0.0180(2) -0.0038(2) 0.0047(2) I8 0.0419(3) 0.0450(3) 0.0494(3) 0.0172(2) -0.0035(2) 0.0034(2) I9 0.0420(3) 0.0462(3) 0.0495(3) 0.0186(2) -0.0040(2) 0.0039(2) I10 0.0417(3) 0.0447(3) 0.0507(3) 0.0167(2) -0.0032(2) 0.0043(2) I11 0.0422(3) 0.0451(3) 0.0481(3) 0.0169(2) -0.0038(2) 0.0037(2) I12 0.0417(3) 0.0470(3) 0.0510(3) 0.0171(2) -0.0026(2) 0.0047(2) S1 0.0542(14) 0.0569(14) 0.0524(13) 0.0239(11) -0.0137(11) -0.0105(11) S2 0.0324(10) 0.0509(12) 0.0445(11) 0.0169(9) -0.0021(8) 0.0048(8) S3 0.0448(12) 0.0483(12) 0.0654(15) 0.0189(11) 0.0094(11) 0.0075(10) S4 0.0620(15) 0.0516(13) 0.0493(13) 0.0216(11) -0.0171(11) -0.0118(11) S5 0.0435(11) 0.0391(10) 0.0451(11) 0.0087(9) -0.0027(9) -0.0104(8) S6 0.0391(11) 0.0445(11) 0.0485(12) 0.0159(9) -0.0025(9) 0.0042(8) S7 0.0303(9) 0.0406(10) 0.0321(9) 0.0084(7) 0.0012(7) 0.0011(7) S8 0.0559(14) 0.0499(12) 0.0473(12) 0.0211(10) -0.0137(10) 0.0045(10) S9 0.0441(12) 0.0566(13) 0.0501(13) 0.0076(11) -0.0038(10) 0.0001(10) S10 0.0486(13) 0.0612(14) 0.0563(14) 0.0230(12) 0.0061(11) 0.0117(11) S11 0.0487(12) 0.0493(12) 0.0436(11) 0.0142(9) -0.0024(9) 0.0074(9) S12 0.0370(11) 0.0455(11) 0.0495(12) 0.0147(9) -0.0056(9) 0.0052(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.521(16) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? C2 S1 1.872(13) . ? C2 H2A 0.9700 . ? C2 H2B 0.9700 . ? C3 C4 1.383(13) . ? C3 C8 1.390(13) . ? C3 S1 1.814(10) . ? C4 C5 1.386(12) . ? C4 H4 0.9300 . ? C5 C6 1.408(12) . ? C5 H5 0.9300 . ? C6 C7 1.404(13) . ? C6 S2 1.771(9) . ? C7 C8 1.324(13) . ? C7 H7 0.9300 . ? C8 H8 0.9300 . ? C9 C10 1.466(16) . ? C9 S2 1.859(9) . ? C9 H9A 0.9700 . ? C9 H9B 0.9700 . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.550(15) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 S3 1.862(12) . ? C12 H12A 0.9700 . ? C12 H12B 0.9700 . ? C13 C15 1.336(13) 2_556 ? C13 C14 1.411(14) . ? C13 H13 0.9300 . ? C14 C15 1.329(13) . ? C14 S3 1.784(11) . ? C15 C13 1.336(13) 2_556 ? C15 H15 0.9300 . ? C16 C17 1.540(14) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 S4 1.797(12) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 C23 1.390(14) . ? C18 C19 1.390(13) . ? C18 S4 1.784(10) . ? C19 C20 1.390(15) . ? C19 H19 0.9300 . ? C20 C21 1.390(13) . ? C20 H20 0.9300 . ? C21 C22 1.390(11) . ? C21 S5 1.762(9) . ? C22 C23 1.390(14) . ? C22 H22 0.9300 . ? C23 H23 0.9300 . ? C24 C25 1.521(14) . ? C24 S5 1.810(10) . ? C24 H24A 0.9700 . ? C24 H24B 0.9700 . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 C27 1.521(12) . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 S6 1.837(9) . ? C27 H27A 0.9700 . ? C27 H27B 0.9700 . ? C28 C33 1.381(11) . ? C28 C29 1.429(12) . ? C28 S6 1.712(9) . ? C29 C30 1.313(12) . ? C29 H29 0.9300 . ? C30 C31 1.339(11) . ? C30 H30 0.9300 . ? C31 C32 1.348(13) . ? C31 S7 1.868(8) . ? C32 C33 1.468(12) . ? C32 H32 0.9300 . ? C33 H33 0.9300 . ? C34 C35 1.484(12) . ? C34 S7 1.851(8) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 C37 1.461(12) . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 S8 1.833(8) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 C43 1.392(14) . ? C38 C39 1.426(12) . ? C38 S8 1.746(9) . ? C39 C40 1.469(13) . ? C39 H39 0.9300 . ? C40 C41 1.293(14) . ? C40 H40 0.9300 . ? C41 C42 1.461(14) . ? C41 S9 1.775(10) . ? C42 C43 1.447(15) . ? C42 H42 0.9300 . ? C43 H43 0.9300 . ? C44 C45 1.500(17) . ? C44 S9 1.847(11) . ? C44 H44A 0.9700 . ? C44 H44B 0.9700 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 C47 1.483(14) . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 S10 1.831(11) . ? C47 H47A 0.9700 . ? C47 H47B 0.9700 . ? C48 C53 1.390(13) . ? C48 C49 1.390(13) . ? C48 S10 1.781(10) . ? C49 C50 1.390(14) . ? C49 H49 0.9300 . ? C50 C51 1.390(13) . ? C50 H50 0.9300 . ? C51 C52 1.390(13) . ? C51 S11 1.774(9) . ? C52 C53 1.390(14) . ? C52 H52 0.9300 . ? C53 H53 0.9300 . ? C54 C55 1.484(13) . ? C54 S11 1.829(10) . ? C54 H54A 0.9700 . ? C54 H54B 0.9700 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C56 C57 1.520(16) . ? C56 H56A 0.9600 . ? C56 H56B 0.9600 . ? C56 H56C 0.9600 . ? C57 S12 1.887(10) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 C59 1.334(14) . ? C58 C60 1.450(14) 2_567 ? C58 H58 0.9300 . ? C59 C60 1.370(13) . ? C59 S12 1.772(10) . ? C60 C58 1.450(14) 2_567 ? C60 H60 0.9300 . ? Cu1 S7 2.311(2) 2_756 ? Cu1 I4 2.6530(13) . ? Cu1 I1 2.6791(13) . ? Cu1 I2 2.7238(14) . ? Cu1 Cu3 2.7834(16) . ? Cu1 Cu4 2.8608(16) . ? Cu1 Cu2 2.8790(16) . ? Cu2 S3 2.345(3) . ? Cu2 I2 2.6522(13) . ? Cu2 I1 2.6585(14) . ? Cu2 I3 2.6873(13) . ? Cu2 Cu3 2.8099(17) . ? Cu2 Cu4 2.8314(16) . ? Cu3 S2 2.316(3) . ? Cu3 I3 2.6469(13) . ? Cu3 I4 2.6897(13) . ? Cu3 Cu4 2.7205(17) . ? Cu3 I1 2.7631(13) . ? Cu4 S4 2.316(3) . ? Cu4 I2 2.6373(13) . ? Cu4 I4 2.6878(14) . ? Cu4 I3 2.7050(13) . ? Cu5 S5 2.317(3) . ? Cu5 I5 2.6293(13) . ? Cu5 I7 2.6437(13) . ? Cu5 Cu6 2.6891(17) . ? Cu5 I8 2.7542(13) . ? Cu5 Cu8 2.8074(17) . ? Cu5 Cu7 2.8140(16) . ? Cu6 S10 2.317(3) . ? Cu6 I6 2.6473(13) . ? Cu6 I7 2.7274(13) . ? Cu6 Cu7 2.7360(16) . ? Cu6 I5 2.7420(14) . ? Cu6 Cu8 2.8684(17) . ? Cu7 S6 2.328(3) . ? Cu7 I8 2.6717(13) . ? Cu7 I6 2.6910(14) . ? Cu7 I5 2.7170(13) . ? Cu7 Cu8 2.7795(17) . ? Cu8 S8 2.342(3) . ? Cu8 I6 2.6552(14) . ? Cu8 I8 2.6625(14) . ? Cu8 I7 2.6890(13) . ? Cu9 S11 2.342(3) . ? Cu9 I11 2.6713(13) . ? Cu9 I10 2.6779(14) . ? Cu9 I9 2.6965(13) . ? Cu9 Cu10 2.7277(16) . ? Cu9 Cu12 2.7775(17) . ? Cu9 Cu11 2.8583(17) . ? Cu10 S12 2.318(3) . ? Cu10 I10 2.6727(13) . ? Cu10 I12 2.6991(13) . ? Cu10 I11 2.7093(14) . ? Cu10 Cu11 2.7592(16) . ? Cu10 Cu12 2.8802(17) . ? Cu11 S1 2.308(3) 2_556 ? Cu11 I11 2.6422(13) . ? Cu11 I12 2.6452(14) . ? Cu11 I9 2.7363(13) . ? Cu11 Cu12 2.7697(17) . ? Cu12 S9 2.318(3) 2_767 ? Cu12 I12 2.6638(13) . ? Cu12 I9 2.6703(13) . ? Cu12 I10 2.7189(13) . ? S1 Cu11 2.308(3) 2_556 ? S7 Cu1 2.311(2) 2_756 ? S9 Cu12 2.318(3) 2_767 ? 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 . . ? C1 C2 S1 108.5(8) . . ? C1 C2 H2A 110.0 . . ? S1 C2 H2A 110.0 . . ? C1 C2 H2B 110.0 . . ? S1 C2 H2B 110.0 . . ? H2A C2 H2B 108.4 . . ? C4 C3 C8 119.7(9) . . ? C4 C3 S1 118.0(7) . . ? C8 C3 S1 122.2(8) . . ? C3 C4 C5 118.6(8) . . ? C3 C4 H4 120.7 . . ? C5 C4 H4 120.7 . . ? C4 C5 C6 119.7(8) . . ? C4 C5 H5 120.2 . . ? C6 C5 H5 120.2 . . ? C7 C6 C5 120.5(8) . . ? C7 C6 S2 116.1(7) . . ? C5 C6 S2 123.2(7) . . ? C8 C7 C6 117.7(9) . . ? C8 C7 H7 121.1 . . ? C6 C7 H7 121.1 . . ? C7 C8 C3 123.3(9) . . ? C7 C8 H8 118.4 . . ? C3 C8 H8 118.4 . . ? C10 C9 S2 115.8(7) . . ? C10 C9 H9A 108.3 . . ? S2 C9 H9A 108.3 . . ? C10 C9 H9B 108.3 . . ? S2 C9 H9B 108.3 . . ? H9A C9 H9B 107.4 . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C11 C12 S3 107.3(7) . . ? C11 C12 H12A 110.3 . . ? S3 C12 H12A 110.3 . . ? C11 C12 H12B 110.3 . . ? S3 C12 H12B 110.3 . . ? H12A C12 H12B 108.5 . . ? C15 C13 C14 122.0(10) 2_556 . ? C15 C13 H13 119.0 2_556 . ? C14 C13 H13 119.0 . . ? C15 C14 C13 115.3(10) . . ? C15 C14 S3 120.0(8) . . ? C13 C14 S3 124.6(8) . . ? C14 C15 C13 122.7(10) . 2_556 ? C14 C15 H15 118.7 . . ? C13 C15 H15 118.7 2_556 . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C16 C17 S4 123.9(8) . . ? C16 C17 H17A 106.4 . . ? S4 C17 H17A 106.4 . . ? C16 C17 H17B 106.4 . . ? S4 C17 H17B 106.4 . . ? H17A C17 H17B 106.4 . . ? C23 C18 C19 120.0(9) . . ? C23 C18 S4 122.8(7) . . ? C19 C18 S4 117.1(8) . . ? C20 C19 C18 120.0(9) . . ? C20 C19 H19 120.0 . . ? C18 C19 H19 120.0 . . ? C21 C20 C19 120.0(8) . . ? C21 C20 H20 120.0 . . ? C19 C20 H20 120.0 . . ? C20 C21 C22 120.0(9) . . ? C20 C21 S5 116.8(7) . . ? C22 C21 S5 123.1(8) . . ? C21 C22 C23 120.0(10) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C18 C23 C22 120.0(9) . . ? C18 C23 H23 120.0 . . ? C22 C23 H23 120.0 . . ? C25 C24 S5 111.6(7) . . ? C25 C24 H24A 109.3 . . ? S5 C24 H24A 109.3 . . ? C25 C24 H24B 109.3 . . ? S5 C24 H24B 109.3 . . ? H24A C24 H24B 108.0 . . ? C24 C25 H25A 109.5 . . ? C24 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C24 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C27 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C27 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C26 C27 S6 113.4(7) . . ? C26 C27 H27A 108.9 . . ? S6 C27 H27A 108.9 . . ? C26 C27 H27B 108.9 . . ? S6 C27 H27B 108.9 . . ? H27A C27 H27B 107.7 . . ? C33 C28 C29 114.9(8) . . ? C33 C28 S6 124.5(7) . . ? C29 C28 S6 120.6(6) . . ? C30 C29 C28 125.0(8) . . ? C30 C29 H29 117.5 . . ? C28 C29 H29 117.5 . . ? C29 C30 C31 117.9(8) . . ? C29 C30 H30 121.0 . . ? C31 C30 H30 121.0 . . ? C30 C31 C32 125.0(8) . . ? C30 C31 S7 121.2(6) . . ? C32 C31 S7 113.8(6) . . ? C31 C32 C33 116.1(8) . . ? C31 C32 H32 122.0 . . ? C33 C32 H32 122.0 . . ? C28 C33 C32 120.6(8) . . ? C28 C33 H33 119.7 . . ? C32 C33 H33 119.7 . . ? C35 C34 S7 108.3(6) . . ? C35 C34 H34A 110.0 . . ? S7 C34 H34A 110.0 . . ? C35 C34 H34B 110.0 . . ? S7 C34 H34B 110.0 . . ? H34A C34 H34B 108.4 . . ? C34 C35 H35A 109.5 . . ? C34 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C34 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C37 C36 H36A 109.5 . . ? C37 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C37 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C36 C37 S8 109.7(6) . . ? C36 C37 H37A 109.7 . . ? S8 C37 H37A 109.7 . . ? C36 C37 H37B 109.7 . . ? S8 C37 H37B 109.7 . . ? H37A C37 H37B 108.2 . . ? C43 C38 C39 119.7(9) . . ? C43 C38 S8 123.0(8) . . ? C39 C38 S8 117.3(7) . . ? C38 C39 C40 116.8(9) . . ? C38 C39 H39 121.6 . . ? C40 C39 H39 121.6 . . ? C41 C40 C39 122.6(10) . . ? C41 C40 H40 118.7 . . ? C39 C40 H40 118.7 . . ? C40 C41 C42 123.4(10) . . ? C40 C41 S9 118.1(8) . . ? C42 C41 S9 118.0(7) . . ? C43 C42 C41 114.3(10) . . ? C43 C42 H42 122.9 . . ? C41 C42 H42 122.9 . . ? C38 C43 C42 123.2(11) . . ? C38 C43 H43 118.4 . . ? C42 C43 H43 118.4 . . ? C45 C44 S9 113.0(9) . . ? C45 C44 H44A 109.0 . . ? S9 C44 H44A 109.0 . . ? C45 C44 H44B 109.0 . . ? S9 C44 H44B 109.0 . . ? H44A C44 H44B 107.8 . . ? C44 C45 H45A 109.5 . . ? C44 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C44 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 H46A 109.5 . . ? C47 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C47 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C46 C47 S10 110.6(8) . . ? C46 C47 H47A 109.5 . . ? S10 C47 H47A 109.5 . . ? C46 C47 H47B 109.5 . . ? S10 C47 H47B 109.5 . . ? H47A C47 H47B 108.1 . . ? C53 C48 C49 120.0(9) . . ? C53 C48 S10 117.2(7) . . ? C49 C48 S10 122.8(7) . . ? C50 C49 C48 120.0(8) . . ? C50 C49 H49 120.0 . . ? C48 C49 H49 120.0 . . ? C49 C50 C51 120.0(9) . . ? C49 C50 H50 120.0 . . ? C51 C50 H50 120.0 . . ? C52 C51 C50 120.0(9) . . ? C52 C51 S11 122.4(7) . . ? C50 C51 S11 117.4(7) . . ? C53 C52 C51 120.0(9) . . ? C53 C52 H52 120.0 . . ? C51 C52 H52 120.0 . . ? C52 C53 C48 120.0(9) . . ? C52 C53 H53 120.0 . . ? C48 C53 H53 120.0 . . ? C55 C54 S11 112.2(7) . . ? C55 C54 H54A 109.2 . . ? S11 C54 H54A 109.2 . . ? C55 C54 H54B 109.2 . . ? S11 C54 H54B 109.2 . . ? H54A C54 H54B 107.9 . . ? C54 C55 H55A 109.5 . . ? C54 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C54 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C57 C56 H56A 109.5 . . ? C57 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C57 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C56 C57 S12 107.6(8) . . ? C56 C57 H57A 110.2 . . ? S12 C57 H57A 110.2 . . ? C56 C57 H57B 110.2 . . ? S12 C57 H57B 110.2 . . ? H57A C57 H57B 108.5 . . ? C59 C58 C60 117.5(10) . 2_567 ? C59 C58 H58 121.2 . . ? C60 C58 H58 121.2 2_567 . ? C58 C59 C60 122.7(10) . . ? C58 C59 S12 119.1(8) . . ? C60 C59 S12 118.2(8) . . ? C59 C60 C58 119.7(9) . 2_567 ? C59 C60 H60 120.2 . . ? C58 C60 H60 120.2 2_567 . ? S7 Cu1 I4 109.50(7) 2_756 . ? S7 Cu1 I1 107.91(7) 2_756 . ? I4 Cu1 I1 114.71(5) . . ? S7 Cu1 I2 107.95(7) 2_756 . ? I4 Cu1 I2 108.45(4) . . ? I1 Cu1 I2 108.14(4) . . ? S7 Cu1 Cu3 148.49(8) 2_756 . ? I4 Cu1 Cu3 59.25(4) . . ? I1 Cu1 Cu3 60.74(4) . . ? I2 Cu1 Cu3 103.56(5) . . ? S7 Cu1 Cu4 145.53(7) 2_756 . ? I4 Cu1 Cu4 58.20(4) . . ? I1 Cu1 Cu4 106.30(5) . . ? I2 Cu1 Cu4 56.30(4) . . ? Cu3 Cu1 Cu4 57.61(4) . . ? S7 Cu1 Cu2 142.39(7) 2_756 . ? I4 Cu1 Cu2 108.01(5) . . ? I1 Cu1 Cu2 57.01(3) . . ? I2 Cu1 Cu2 56.42(3) . . ? Cu3 Cu1 Cu2 59.47(4) . . ? Cu4 Cu1 Cu2 59.11(4) . . ? S3 Cu2 I2 106.23(8) . . ? S3 Cu2 I1 108.65(8) . . ? I2 Cu2 I1 110.93(4) . . ? S3 Cu2 I3 108.92(8) . . ? I2 Cu2 I3 110.51(4) . . ? I1 Cu2 I3 111.43(5) . . ? S3 Cu2 Cu3 148.99(9) . . ? I2 Cu2 Cu3 104.74(5) . . ? I1 Cu2 Cu3 60.63(4) . . ? I3 Cu2 Cu3 57.52(4) . . ? S3 Cu2 Cu4 143.56(8) . . ? I2 Cu2 Cu4 57.38(4) . . ? I1 Cu2 Cu4 107.71(5) . . ? I3 Cu2 Cu4 58.63(3) . . ? Cu3 Cu2 Cu4 57.66(4) . . ? S3 Cu2 Cu1 143.83(8) . . ? I2 Cu2 Cu1 58.83(4) . . ? I1 Cu2 Cu1 57.71(4) . . ? I3 Cu2 Cu1 107.23(5) . . ? Cu3 Cu2 Cu1 58.57(4) . . ? Cu4 Cu2 Cu1 60.12(4) . . ? S2 Cu3 I3 115.56(7) . . ? S2 Cu3 I4 105.33(7) . . ? I3 Cu3 I4 114.89(5) . . ? S2 Cu3 Cu4 151.75(8) . . ? I3 Cu3 Cu4 60.51(4) . . ? I4 Cu3 Cu4 59.58(4) . . ? S2 Cu3 I1 99.72(7) . . ? I3 Cu3 I1 109.44(4) . . ? I4 Cu3 I1 110.84(4) . . ? Cu4 Cu3 I1 107.93(5) . . ? S2 Cu3 Cu1 132.77(8) . . ? I3 Cu3 Cu1 111.25(5) . . ? I4 Cu3 Cu1 57.96(4) . . ? Cu4 Cu3 Cu1 62.62(4) . . ? I1 Cu3 Cu1 57.77(4) . . ? S2 Cu3 Cu2 143.67(8) . . ? I3 Cu3 Cu2 58.91(4) . . ? I4 Cu3 Cu2 109.00(5) . . ? Cu4 Cu3 Cu2 61.57(4) . . ? I1 Cu3 Cu2 56.98(3) . . ? Cu1 Cu3 Cu2 61.95(4) . . ? S4 Cu4 I2 116.69(8) . . ? S4 Cu4 I4 106.29(9) . . ? I2 Cu4 I4 110.01(4) . . ? S4 Cu4 I3 100.13(8) . . ? I2 Cu4 I3 110.41(4) . . ? I4 Cu4 I3 113.05(5) . . ? S4 Cu4 Cu3 135.38(9) . . ? I2 Cu4 Cu3 107.71(5) . . ? I4 Cu4 Cu3 59.64(4) . . ? I3 Cu4 Cu3 58.40(4) . . ? S4 Cu4 Cu2 144.22(9) . . ? I2 Cu4 Cu2 57.89(4) . . ? I4 Cu4 Cu2 108.42(5) . . ? I3 Cu4 Cu2 58.02(3) . . ? Cu3 Cu4 Cu2 60.77(4) . . ? S4 Cu4 Cu1 151.87(9) . . ? I2 Cu4 Cu1 59.23(4) . . ? I4 Cu4 Cu1 57.03(4) . . ? I3 Cu4 Cu1 107.26(5) . . ? Cu3 Cu4 Cu1 59.77(4) . . ? Cu2 Cu4 Cu1 60.76(4) . . ? S5 Cu5 I5 112.46(7) . . ? S5 Cu5 I7 106.24(8) . . ? I5 Cu5 I7 118.39(5) . . ? S5 Cu5 Cu6 152.69(8) . . ? I5 Cu5 Cu6 62.06(4) . . ? I7 Cu5 Cu6 61.51(4) . . ? S5 Cu5 I8 99.28(7) . . ? I5 Cu5 I8 108.31(4) . . ? I7 Cu5 I8 110.50(5) . . ? Cu6 Cu5 I8 107.85(5) . . ? S5 Cu5 Cu8 134.62(8) . . ? I5 Cu5 Cu8 111.83(5) . . ? I7 Cu5 Cu8 59.02(4) . . ? Cu6 Cu5 Cu8 62.87(4) . . ? I8 Cu5 Cu8 57.20(4) . . ? S5 Cu5 Cu7 143.86(8) . . ? I5 Cu5 Cu7 59.77(4) . . ? I7 Cu5 Cu7 107.82(5) . . ? Cu6 Cu5 Cu7 59.58(4) . . ? I8 Cu5 Cu7 57.33(4) . . ? Cu8 Cu5 Cu7 59.27(4) . . ? S10 Cu6 I6 108.94(8) . . ? S10 Cu6 Cu5 141.24(9) . . ? I6 Cu6 Cu5 109.82(5) . . ? S10 Cu6 I7 109.09(8) . . ? I6 Cu6 I7 107.00(4) . . ? Cu5 Cu6 I7 58.42(4) . . ? S10 Cu6 Cu7 143.20(9) . . ? I6 Cu6 Cu7 59.96(4) . . ? Cu5 Cu6 Cu7 62.48(4) . . ? I7 Cu6 Cu7 107.70(5) . . ? S10 Cu6 I5 105.01(8) . . ? I6 Cu6 I5 114.88(5) . . ? Cu5 Cu6 I5 57.90(4) . . ? I7 Cu6 I5 111.80(5) . . ? Cu7 Cu6 I5 59.47(4) . . ? S10 Cu6 Cu8 148.21(9) . . ? I6 Cu6 Cu8 57.38(4) . . ? Cu5 Cu6 Cu8 60.58(4) . . ? I7 Cu6 Cu8 57.37(4) . . ? Cu7 Cu6 Cu8 59.41(4) . . ? I5 Cu6 Cu8 106.77(5) . . ? S6 Cu7 I8 111.35(7) . . ? S6 Cu7 I6 103.11(7) . . ? I8 Cu7 I6 111.79(5) . . ? S6 Cu7 I5 108.05(7) . . ? I8 Cu7 I5 108.18(4) . . ? I6 Cu7 I5 114.28(5) . . ? S6 Cu7 Cu6 139.68(8) . . ? I8 Cu7 Cu6 108.89(5) . . ? I6 Cu7 Cu6 58.39(4) . . ? I5 Cu7 Cu6 60.38(4) . . ? S6 Cu7 Cu8 141.80(8) . . ? I8 Cu7 Cu8 58.43(4) . . ? I6 Cu7 Cu8 58.05(4) . . ? I5 Cu7 Cu8 110.05(5) . . ? Cu6 Cu7 Cu8 62.67(4) . . ? S6 Cu7 Cu5 151.77(8) . . ? I8 Cu7 Cu5 60.21(4) . . ? I6 Cu7 Cu5 104.95(5) . . ? I5 Cu7 Cu5 56.73(4) . . ? Cu6 Cu7 Cu5 57.94(4) . . ? Cu8 Cu7 Cu5 60.25(4) . . ? S8 Cu8 I6 104.01(8) . . ? S8 Cu8 I8 110.28(8) . . ? I6 Cu8 I8 113.23(5) . . ? S8 Cu8 I7 109.10(7) . . ? I6 Cu8 I7 107.90(5) . . ? I8 Cu8 I7 111.96(5) . . ? S8 Cu8 Cu7 143.03(8) . . ? I6 Cu8 Cu7 59.31(4) . . ? I8 Cu8 Cu7 58.76(4) . . ? I7 Cu8 Cu7 107.54(5) . . ? S8 Cu8 Cu5 149.64(8) . . ? I6 Cu8 Cu5 106.10(5) . . ? I8 Cu8 Cu5 60.40(4) . . ? I7 Cu8 Cu5 57.45(4) . . ? Cu7 Cu8 Cu5 60.49(4) . . ? S8 Cu8 Cu6 144.21(9) . . ? I6 Cu8 Cu6 57.12(4) . . ? I8 Cu8 Cu6 105.33(5) . . ? I7 Cu8 Cu6 58.68(4) . . ? Cu7 Cu8 Cu6 57.92(4) . . ? Cu5 Cu8 Cu6 56.55(4) . . ? S11 Cu9 I11 104.93(7) . . ? S11 Cu9 I10 103.84(7) . . ? I11 Cu9 I10 115.20(5) . . ? S11 Cu9 I9 112.90(7) . . ? I11 Cu9 I9 106.94(4) . . ? I10 Cu9 I9 112.89(5) . . ? S11 Cu9 Cu10 137.50(8) . . ? I11 Cu9 Cu10 60.23(4) . . ? I10 Cu9 Cu10 59.26(4) . . ? I9 Cu9 Cu10 109.59(5) . . ? S11 Cu9 Cu12 146.10(8) . . ? I11 Cu9 Cu12 108.93(5) . . ? I10 Cu9 Cu12 59.75(4) . . ? I9 Cu9 Cu12 58.37(4) . . ? Cu10 Cu9 Cu12 63.08(4) . . ? S11 Cu9 Cu11 149.45(8) . . ? I11 Cu9 Cu11 56.97(4) . . ? I10 Cu9 Cu11 106.28(5) . . ? I9 Cu9 Cu11 58.94(4) . . ? Cu10 Cu9 Cu11 59.15(4) . . ? Cu12 Cu9 Cu11 58.85(4) . . ? S12 Cu10 I10 109.15(7) . . ? S12 Cu10 I12 108.06(8) . . ? I10 Cu10 I12 107.31(5) . . ? S12 Cu10 I11 106.76(8) . . ? I10 Cu10 I11 114.10(5) . . ? I12 Cu10 I11 111.31(4) . . ? S12 Cu10 Cu9 143.96(8) . . ? I10 Cu10 Cu9 59.44(4) . . ? I12 Cu10 Cu9 107.98(5) . . ? I11 Cu10 Cu9 58.85(4) . . ? S12 Cu10 Cu11 141.51(8) . . ? I10 Cu10 Cu11 109.30(5) . . ? I12 Cu10 Cu11 57.96(4) . . ? I11 Cu10 Cu11 57.78(4) . . ? Cu9 Cu10 Cu11 62.79(4) . . ? S12 Cu10 Cu12 148.19(8) . . ? I10 Cu10 Cu12 58.49(4) . . ? I12 Cu10 Cu12 56.93(4) . . ? I11 Cu10 Cu12 104.96(5) . . ? Cu9 Cu10 Cu12 59.30(4) . . ? Cu11 Cu10 Cu12 58.78(4) . . ? S1 Cu11 I11 113.31(8) 2_556 . ? S1 Cu11 I12 105.70(9) 2_556 . ? I11 Cu11 I12 115.25(5) . . ? S1 Cu11 I9 103.00(8) 2_556 . ? I11 Cu11 I9 106.62(4) . . ? I12 Cu11 I9 112.39(5) . . ? S1 Cu11 Cu10 149.37(9) 2_556 . ? I11 Cu11 Cu10 60.16(4) . . ? I12 Cu11 Cu10 59.88(4) . . ? I9 Cu11 Cu10 107.51(5) . . ? S1 Cu11 Cu12 136.27(9) 2_556 . ? I11 Cu11 Cu12 110.02(5) . . ? I12 Cu11 Cu12 58.88(4) . . ? I9 Cu11 Cu12 58.02(4) . . ? Cu10 Cu11 Cu12 62.79(4) . . ? S1 Cu11 Cu9 147.70(10) 2_556 . ? I11 Cu11 Cu9 57.95(4) . . ? I12 Cu11 Cu9 105.75(5) . . ? I9 Cu11 Cu9 57.58(4) . . ? Cu10 Cu11 Cu9 58.07(4) . . ? Cu12 Cu11 Cu9 59.12(4) . . ? S9 Cu12 I12 104.24(8) 2_767 . ? S9 Cu12 I9 118.85(8) 2_767 . ? I12 Cu12 I9 113.94(5) . . ? S9 Cu12 I10 98.79(8) 2_767 . ? I12 Cu12 I10 106.99(4) . . ? I9 Cu12 I10 112.41(5) . . ? S9 Cu12 Cu11 151.48(9) 2_767 . ? I12 Cu12 Cu11 58.23(4) . . ? I9 Cu12 Cu11 60.36(4) . . ? I10 Cu12 Cu11 107.65(5) . . ? S9 Cu12 Cu9 145.10(8) 2_767 . ? I12 Cu12 Cu9 107.54(5) . . ? I9 Cu12 Cu9 59.30(4) . . ? I10 Cu12 Cu9 58.30(4) . . ? Cu11 Cu12 Cu9 62.03(4) . . ? S9 Cu12 Cu10 134.97(9) 2_767 . ? I12 Cu12 Cu10 58.11(4) . . ? I9 Cu12 Cu10 105.91(5) . . ? I10 Cu12 Cu10 56.94(4) . . ? Cu11 Cu12 Cu10 58.43(4) . . ? Cu9 Cu12 Cu10 57.61(4) . . ? Cu2 I1 Cu1 65.28(4) . . ? Cu2 I1 Cu3 62.40(4) . . ? Cu1 I1 Cu3 61.50(4) . . ? Cu4 I2 Cu2 64.73(4) . . ? Cu4 I2 Cu1 64.48(4) . . ? Cu2 I2 Cu1 64.74(4) . . ? Cu3 I3 Cu2 63.57(4) . . ? Cu3 I3 Cu4 61.09(4) . . ? Cu2 I3 Cu4 63.35(4) . . ? Cu1 I4 Cu4 64.77(4) . . ? Cu1 I4 Cu3 62.79(4) . . ? Cu4 I4 Cu3 60.78(4) . . ? Cu5 I5 Cu7 63.49(4) . . ? Cu5 I5 Cu6 60.04(4) . . ? Cu7 I5 Cu6 60.16(4) . . ? Cu6 I6 Cu8 65.50(4) . . ? Cu6 I6 Cu7 61.66(4) . . ? Cu8 I6 Cu7 62.65(4) . . ? Cu5 I7 Cu8 63.53(4) . . ? Cu5 I7 Cu6 60.06(4) . . ? Cu8 I7 Cu6 63.95(4) . . ? Cu8 I8 Cu7 62.81(4) . . ? Cu8 I8 Cu5 62.41(4) . . ? Cu7 I8 Cu5 62.46(4) . . ? Cu12 I9 Cu9 62.33(4) . . ? Cu12 I9 Cu11 61.62(4) . . ? Cu9 I9 Cu11 63.48(4) . . ? Cu10 I10 Cu9 61.30(4) . . ? Cu10 I10 Cu12 64.57(4) . . ? Cu9 I10 Cu12 61.94(4) . . ? Cu11 I11 Cu9 65.08(4) . . ? Cu11 I11 Cu10 62.06(4) . . ? Cu9 I11 Cu10 60.92(4) . . ? Cu11 I12 Cu12 62.89(4) . . ? Cu11 I12 Cu10 62.16(4) . . ? Cu12 I12 Cu10 64.96(4) . . ? C3 S1 C2 97.7(5) . . ? C3 S1 Cu11 114.0(4) . 2_556 ? C2 S1 Cu11 120.6(4) . 2_556 ? C6 S2 C9 106.8(4) . . ? C6 S2 Cu3 110.3(3) . . ? C9 S2 Cu3 111.9(4) . . ? C14 S3 C12 101.4(5) . . ? C14 S3 Cu2 108.3(3) . . ? C12 S3 Cu2 110.0(4) . . ? C18 S4 C17 103.9(5) . . ? C18 S4 Cu4 113.8(3) . . ? C17 S4 Cu4 109.7(3) . . ? C21 S5 C24 100.0(4) . . ? C21 S5 Cu5 114.2(3) . . ? C24 S5 Cu5 104.7(3) . . ? C28 S6 C27 99.6(4) . . ? C28 S6 Cu7 111.0(3) . . ? C27 S6 Cu7 105.5(3) . . ? C34 S7 C31 98.8(4) . . ? C34 S7 Cu1 107.2(3) . 2_756 ? C31 S7 Cu1 109.6(3) . 2_756 ? C38 S8 C37 102.4(5) . . ? C38 S8 Cu8 110.5(3) . . ? C37 S8 Cu8 110.5(3) . . ? C41 S9 C44 110.1(5) . . ? C41 S9 Cu12 111.3(3) . 2_767 ? C44 S9 Cu12 109.4(4) . 2_767 ? C48 S10 C47 103.6(5) . . ? C48 S10 Cu6 106.6(3) . . ? C47 S10 Cu6 106.7(4) . . ? C51 S11 C54 103.7(4) . . ? C51 S11 Cu9 108.4(3) . . ? C54 S11 Cu9 108.7(3) . . ? C59 S12 C57 99.5(5) . . ? C59 S12 Cu10 106.1(4) . . ? C57 S12 Cu10 108.2(4) . . ? 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 C8 C3 C4 C5 -3.0(16) . . . . ? S1 C3 C4 C5 -179.1(7) . . . . ? C3 C4 C5 C6 -1.8(14) . . . . ? C4 C5 C6 C7 2.1(14) . . . . ? C4 C5 C6 S2 177.3(7) . . . . ? C5 C6 C7 C8 2.6(17) . . . . ? S2 C6 C7 C8 -172.9(9) . . . . ? C6 C7 C8 C3 -7.8(19) . . . . ? C4 C3 C8 C7 8.2(18) . . . . ? S1 C3 C8 C7 -175.9(10) . . . . ? C15 C13 C14 C15 0.5(18) 2_556 . . . ? C15 C13 C14 S3 176.6(9) 2_556 . . . ? C13 C14 C15 C13 -0.5(18) . . . 2_556 ? S3 C14 C15 C13 -176.8(9) . . . 2_556 ? C23 C18 C19 C20 0.0(19) . . . . ? S4 C18 C19 C20 -176.9(10) . . . . ? C18 C19 C20 C21 0.0(19) . . . . ? C19 C20 C21 C22 0.0(17) . . . . ? C19 C20 C21 S5 176.4(10) . . . . ? C20 C21 C22 C23 0.0(17) . . . . ? S5 C21 C22 C23 -176.2(9) . . . . ? C19 C18 C23 C22 0.0(19) . . . . ? S4 C18 C23 C22 176.7(10) . . . . ? C21 C22 C23 C18 0.0(19) . . . . ? C33 C28 C29 C30 -5.5(15) . . . . ? S6 C28 C29 C30 176.8(8) . . . . ? C28 C29 C30 C31 7.2(15) . . . . ? C29 C30 C31 C32 -6.8(16) . . . . ? C29 C30 C31 S7 175.5(8) . . . . ? C30 C31 C32 C33 4.7(16) . . . . ? S7 C31 C32 C33 -177.4(8) . . . . ? C29 C28 C33 C32 3.2(14) . . . . ? S6 C28 C33 C32 -179.2(8) . . . . ? C31 C32 C33 C28 -2.9(15) . . . . ? C43 C38 C39 C40 1.5(14) . . . . ? S8 C38 C39 C40 -175.5(7) . . . . ? C38 C39 C40 C41 -0.7(15) . . . . ? C39 C40 C41 C42 -2.1(17) . . . . ? C39 C40 C41 S9 -174.2(8) . . . . ? C40 C41 C42 C43 3.7(15) . . . . ? S9 C41 C42 C43 175.8(7) . . . . ? C39 C38 C43 C42 0.3(15) . . . . ? S8 C38 C43 C42 177.1(8) . . . . ? C41 C42 C43 C38 -2.7(15) . . . . ? C53 C48 C49 C50 0.0(14) . . . . ? S10 C48 C49 C50 178.3(7) . . . . ? C48 C49 C50 C51 0.0(14) . . . . ? C49 C50 C51 C52 0.0(15) . . . . ? C49 C50 C51 S11 176.0(7) . . . . ? C50 C51 C52 C53 0.0(16) . . . . ? S11 C51 C52 C53 -175.8(8) . . . . ? C51 C52 C53 C48 0.0(16) . . . . ? C49 C48 C53 C52 0.0(15) . . . . ? S10 C48 C53 C52 -178.4(8) . . . . ? C60 C58 C59 C60 4(2) 2_567 . . . ? C60 C58 C59 S12 -177.5(9) 2_567 . . . ? C58 C59 C60 C58 -4(2) . . . 2_567 ? S12 C59 C60 C58 177.4(9) . . . 2_567 ? S7 Cu1 Cu2 S3 1.1(2) 2_756 . . . ? I4 Cu1 Cu2 S3 -174.68(14) . . . . ? I1 Cu1 Cu2 S3 77.08(14) . . . . ? I2 Cu1 Cu2 S3 -74.11(14) . . . . ? Cu3 Cu1 Cu2 S3 149.99(15) . . . . ? Cu4 Cu1 Cu2 S3 -141.84(15) . . . . ? S7 Cu1 Cu2 I2 75.19(12) 2_756 . . . ? I4 Cu1 Cu2 I2 -100.57(5) . . . . ? I1 Cu1 Cu2 I2 151.19(5) . . . . ? Cu3 Cu1 Cu2 I2 -135.90(5) . . . . ? Cu4 Cu1 Cu2 I2 -67.73(4) . . . . ? S7 Cu1 Cu2 I1 -76.00(12) 2_756 . . . ? I4 Cu1 Cu2 I1 108.24(5) . . . . ? I2 Cu1 Cu2 I1 -151.19(5) . . . . ? Cu3 Cu1 Cu2 I1 72.91(4) . . . . ? Cu4 Cu1 Cu2 I1 141.08(5) . . . . ? S7 Cu1 Cu2 I3 179.14(11) 2_756 . . . ? I4 Cu1 Cu2 I3 3.38(6) . . . . ? I1 Cu1 Cu2 I3 -104.86(5) . . . . ? I2 Cu1 Cu2 I3 103.95(5) . . . . ? Cu3 Cu1 Cu2 I3 -31.95(4) . . . . ? Cu4 Cu1 Cu2 I3 36.22(4) . . . . ? S7 Cu1 Cu2 Cu3 -148.91(13) 2_756 . . . ? I4 Cu1 Cu2 Cu3 35.32(4) . . . . ? I1 Cu1 Cu2 Cu3 -72.91(4) . . . . ? I2 Cu1 Cu2 Cu3 135.90(5) . . . . ? Cu4 Cu1 Cu2 Cu3 68.17(4) . . . . ? S7 Cu1 Cu2 Cu4 142.92(13) 2_756 . . . ? I4 Cu1 Cu2 Cu4 -32.85(4) . . . . ? I1 Cu1 Cu2 Cu4 -141.08(5) . . . . ? I2 Cu1 Cu2 Cu4 67.73(4) . . . . ? Cu3 Cu1 Cu2 Cu4 -68.17(4) . . . . ? S7 Cu1 Cu3 S2 4.28(19) 2_756 . . . ? I4 Cu1 Cu3 S2 81.13(10) . . . . ? I1 Cu1 Cu3 S2 -71.86(10) . . . . ? I2 Cu1 Cu3 S2 -175.27(9) . . . . ? Cu4 Cu1 Cu3 S2 150.72(11) . . . . ? Cu2 Cu1 Cu3 S2 -138.65(11) . . . . ? S7 Cu1 Cu3 I3 176.33(13) 2_756 . . . ? I4 Cu1 Cu3 I3 -106.82(5) . . . . ? I1 Cu1 Cu3 I3 100.19(5) . . . . ? I2 Cu1 Cu3 I3 -3.22(6) . . . . ? Cu4 Cu1 Cu3 I3 -37.23(5) . . . . ? Cu2 Cu1 Cu3 I3 33.40(4) . . . . ? S7 Cu1 Cu3 I4 -76.85(14) 2_756 . . . ? I1 Cu1 Cu3 I4 -152.98(5) . . . . ? I2 Cu1 Cu3 I4 103.61(5) . . . . ? Cu4 Cu1 Cu3 I4 69.59(4) . . . . ? Cu2 Cu1 Cu3 I4 140.22(5) . . . . ? S7 Cu1 Cu3 Cu4 -146.45(14) 2_756 . . . ? I4 Cu1 Cu3 Cu4 -69.59(4) . . . . ? I1 Cu1 Cu3 Cu4 137.42(5) . . . . ? I2 Cu1 Cu3 Cu4 34.01(4) . . . . ? Cu2 Cu1 Cu3 Cu4 70.63(5) . . . . ? S7 Cu1 Cu3 I1 76.13(14) 2_756 . . . ? I4 Cu1 Cu3 I1 152.98(5) . . . . ? I2 Cu1 Cu3 I1 -103.41(4) . . . . ? Cu4 Cu1 Cu3 I1 -137.42(5) . . . . ? Cu2 Cu1 Cu3 I1 -66.79(4) . . . . ? S7 Cu1 Cu3 Cu2 142.93(15) 2_756 . . . ? I4 Cu1 Cu3 Cu2 -140.22(5) . . . . ? I1 Cu1 Cu3 Cu2 66.79(4) . . . . ? I2 Cu1 Cu3 Cu2 -36.62(4) . . . . ? Cu4 Cu1 Cu3 Cu2 -70.63(5) . . . . ? S3 Cu2 Cu3 S2 -20.0(2) . . . . ? I2 Cu2 Cu3 S2 163.06(12) . . . . ? I1 Cu2 Cu3 S2 57.05(13) . . . . ? I3 Cu2 Cu3 S2 -91.75(13) . . . . ? Cu4 Cu2 Cu3 S2 -162.65(14) . . . . ? Cu1 Cu2 Cu3 S2 125.06(14) . . . . ? S3 Cu2 Cu3 I3 71.76(16) . . . . ? I2 Cu2 Cu3 I3 -105.19(5) . . . . ? I1 Cu2 Cu3 I3 148.80(4) . . . . ? Cu4 Cu2 Cu3 I3 -70.90(4) . . . . ? Cu1 Cu2 Cu3 I3 -143.19(5) . . . . ? S3 Cu2 Cu3 I4 179.95(15) . . . . ? I2 Cu2 Cu3 I4 3.01(6) . . . . ? I1 Cu2 Cu3 I4 -103.00(5) . . . . ? I3 Cu2 Cu3 I4 108.19(5) . . . . ? Cu4 Cu2 Cu3 I4 37.30(4) . . . . ? Cu1 Cu2 Cu3 I4 -35.00(4) . . . . ? S3 Cu2 Cu3 Cu4 142.65(16) . . . . ? I2 Cu2 Cu3 Cu4 -34.29(4) . . . . ? I1 Cu2 Cu3 Cu4 -140.30(5) . . . . ? I3 Cu2 Cu3 Cu4 70.90(4) . . . . ? Cu1 Cu2 Cu3 Cu4 -72.30(4) . . . . ? S3 Cu2 Cu3 I1 -77.05(16) . . . . ? I2 Cu2 Cu3 I1 106.01(5) . . . . ? I3 Cu2 Cu3 I1 -148.80(4) . . . . ? Cu4 Cu2 Cu3 I1 140.30(5) . . . . ? Cu1 Cu2 Cu3 I1 68.00(4) . . . . ? S3 Cu2 Cu3 Cu1 -145.05(16) . . . . ? I2 Cu2 Cu3 Cu1 38.01(4) . . . . ? I1 Cu2 Cu3 Cu1 -68.00(4) . . . . ? I3 Cu2 Cu3 Cu1 143.19(5) . . . . ? Cu4 Cu2 Cu3 Cu1 72.30(4) . . . . ? S2 Cu3 Cu4 S4 18.9(2) . . . . ? I3 Cu3 Cu4 S4 -70.77(13) . . . . ? I4 Cu3 Cu4 S4 82.48(13) . . . . ? I1 Cu3 Cu4 S4 -173.41(12) . . . . ? Cu1 Cu3 Cu4 S4 149.61(13) . . . . ? Cu2 Cu3 Cu4 S4 -139.16(13) . . . . ? S2 Cu3 Cu4 I2 -166.81(15) . . . . ? I3 Cu3 Cu4 I2 103.50(5) . . . . ? I4 Cu3 Cu4 I2 -103.25(5) . . . . ? I1 Cu3 Cu4 I2 0.86(6) . . . . ? Cu1 Cu3 Cu4 I2 -36.12(4) . . . . ? Cu2 Cu3 Cu4 I2 35.11(4) . . . . ? S2 Cu3 Cu4 I4 -63.56(16) . . . . ? I3 Cu3 Cu4 I4 -153.25(4) . . . . ? I1 Cu3 Cu4 I4 104.11(5) . . . . ? Cu1 Cu3 Cu4 I4 67.13(4) . . . . ? Cu2 Cu3 Cu4 I4 138.36(5) . . . . ? S2 Cu3 Cu4 I3 89.69(16) . . . . ? I4 Cu3 Cu4 I3 153.25(4) . . . . ? I1 Cu3 Cu4 I3 -102.64(5) . . . . ? Cu1 Cu3 Cu4 I3 -139.62(5) . . . . ? Cu2 Cu3 Cu4 I3 -68.39(4) . . . . ? S2 Cu3 Cu4 Cu2 158.08(17) . . . . ? I3 Cu3 Cu4 Cu2 68.39(4) . . . . ? I4 Cu3 Cu4 Cu2 -138.36(5) . . . . ? I1 Cu3 Cu4 Cu2 -34.26(4) . . . . ? Cu1 Cu3 Cu4 Cu2 -71.23(4) . . . . ? S2 Cu3 Cu4 Cu1 -130.68(17) . . . . ? I3 Cu3 Cu4 Cu1 139.62(5) . . . . ? I4 Cu3 Cu4 Cu1 -67.13(4) . . . . ? I1 Cu3 Cu4 Cu1 36.98(4) . . . . ? Cu2 Cu3 Cu4 Cu1 71.23(4) . . . . ? S3 Cu2 Cu4 S4 -20.0(2) . . . . ? I2 Cu2 Cu4 S4 -92.08(14) . . . . ? I1 Cu2 Cu4 S4 163.97(13) . . . . ? I3 Cu2 Cu4 S4 59.23(14) . . . . ? Cu3 Cu2 Cu4 S4 128.22(14) . . . . ? Cu1 Cu2 Cu4 S4 -162.15(15) . . . . ? S3 Cu2 Cu4 I2 72.06(14) . . . . ? I1 Cu2 Cu4 I2 -103.94(5) . . . . ? I3 Cu2 Cu4 I2 151.31(5) . . . . ? Cu3 Cu2 Cu4 I2 -139.69(5) . . . . ? Cu1 Cu2 Cu4 I2 -70.06(4) . . . . ? S3 Cu2 Cu4 I4 174.57(14) . . . . ? I2 Cu2 Cu4 I4 102.52(5) . . . . ? I1 Cu2 Cu4 I4 -1.42(6) . . . . ? I3 Cu2 Cu4 I4 -106.17(5) . . . . ? Cu3 Cu2 Cu4 I4 -37.18(4) . . . . ? Cu1 Cu2 Cu4 I4 32.45(4) . . . . ? S3 Cu2 Cu4 I3 -79.26(14) . . . . ? I2 Cu2 Cu4 I3 -151.31(5) . . . . ? I1 Cu2 Cu4 I3 104.74(5) . . . . ? Cu3 Cu2 Cu4 I3 68.99(4) . . . . ? Cu1 Cu2 Cu4 I3 138.62(5) . . . . ? S3 Cu2 Cu4 Cu3 -148.25(15) . . . . ? I2 Cu2 Cu4 Cu3 139.69(5) . . . . ? I1 Cu2 Cu4 Cu3 35.75(4) . . . . ? I3 Cu2 Cu4 Cu3 -68.99(4) . . . . ? Cu1 Cu2 Cu4 Cu3 69.63(5) . . . . ? S3 Cu2 Cu4 Cu1 142.12(15) . . . . ? I2 Cu2 Cu4 Cu1 70.06(4) . . . . ? I1 Cu2 Cu4 Cu1 -33.88(4) . . . . ? I3 Cu2 Cu4 Cu1 -138.62(5) . . . . ? Cu3 Cu2 Cu4 Cu1 -69.63(5) . . . . ? S7 Cu1 Cu4 S4 18.2(3) 2_756 . . . ? I4 Cu1 Cu4 S4 -59.71(19) . . . . ? I1 Cu1 Cu4 S4 -169.04(18) . . . . ? I2 Cu1 Cu4 S4 89.72(19) . . . . ? Cu3 Cu1 Cu4 S4 -131.1(2) . . . . ? Cu2 Cu1 Cu4 S4 157.7(2) . . . . ? S7 Cu1 Cu4 I2 -71.51(13) 2_756 . . . ? I4 Cu1 Cu4 I2 -149.43(4) . . . . ? I1 Cu1 Cu4 I2 101.23(5) . . . . ? Cu3 Cu1 Cu4 I2 139.18(5) . . . . ? Cu2 Cu1 Cu4 I2 67.94(4) . . . . ? S7 Cu1 Cu4 I4 77.92(13) 2_756 . . . ? I1 Cu1 Cu4 I4 -109.34(5) . . . . ? I2 Cu1 Cu4 I4 149.43(4) . . . . ? Cu3 Cu1 Cu4 I4 -71.39(4) . . . . ? Cu2 Cu1 Cu4 I4 -142.64(5) . . . . ? S7 Cu1 Cu4 I3 -175.40(12) 2_756 . . . ? I4 Cu1 Cu4 I3 106.68(5) . . . . ? I1 Cu1 Cu4 I3 -2.66(6) . . . . ? I2 Cu1 Cu4 I3 -103.89(5) . . . . ? Cu3 Cu1 Cu4 I3 35.29(4) . . . . ? Cu2 Cu1 Cu4 I3 -35.95(4) . . . . ? S7 Cu1 Cu4 Cu3 149.31(14) 2_756 . . . ? I4 Cu1 Cu4 Cu3 71.39(4) . . . . ? I1 Cu1 Cu4 Cu3 -37.95(4) . . . . ? I2 Cu1 Cu4 Cu3 -139.18(5) . . . . ? Cu2 Cu1 Cu4 Cu3 -71.25(5) . . . . ? S7 Cu1 Cu4 Cu2 -139.45(13) 2_756 . . . ? I4 Cu1 Cu4 Cu2 142.64(5) . . . . ? I1 Cu1 Cu4 Cu2 33.30(4) . . . . ? I2 Cu1 Cu4 Cu2 -67.94(4) . . . . ? Cu3 Cu1 Cu4 Cu2 71.25(5) . . . . ? S5 Cu5 Cu6 S10 12.2(2) . . . . ? I5 Cu5 Cu6 S10 -72.95(14) . . . . ? I7 Cu5 Cu6 S10 81.24(14) . . . . ? I8 Cu5 Cu6 S10 -174.65(13) . . . . ? Cu8 Cu5 Cu6 S10 148.91(14) . . . . ? Cu7 Cu5 Cu6 S10 -142.50(14) . . . . ? S5 Cu5 Cu6 I6 -167.29(16) . . . . ? I5 Cu5 Cu6 I6 107.57(5) . . . . ? I7 Cu5 Cu6 I6 -98.24(5) . . . . ? I8 Cu5 Cu6 I6 5.87(6) . . . . ? Cu8 Cu5 Cu6 I6 -30.57(4) . . . . ? Cu7 Cu5 Cu6 I6 38.02(5) . . . . ? S5 Cu5 Cu6 I7 -69.05(17) . . . . ? I5 Cu5 Cu6 I7 -154.19(4) . . . . ? I8 Cu5 Cu6 I7 104.11(5) . . . . ? Cu8 Cu5 Cu6 I7 67.67(4) . . . . ? Cu7 Cu5 Cu6 I7 136.26(5) . . . . ? S5 Cu5 Cu6 Cu7 154.69(18) . . . . ? I5 Cu5 Cu6 Cu7 69.55(4) . . . . ? I7 Cu5 Cu6 Cu7 -136.26(5) . . . . ? I8 Cu5 Cu6 Cu7 -32.15(4) . . . . ? Cu8 Cu5 Cu6 Cu7 -68.59(4) . . . . ? S5 Cu5 Cu6 I5 85.14(17) . . . . ? I7 Cu5 Cu6 I5 154.19(4) . . . . ? I8 Cu5 Cu6 I5 -101.70(5) . . . . ? Cu8 Cu5 Cu6 I5 -138.14(5) . . . . ? Cu7 Cu5 Cu6 I5 -69.55(4) . . . . ? S5 Cu5 Cu6 Cu8 -136.72(18) . . . . ? I5 Cu5 Cu6 Cu8 138.14(5) . . . . ? I7 Cu5 Cu6 Cu8 -67.67(4) . . . . ? I8 Cu5 Cu6 Cu8 36.44(4) . . . . ? Cu7 Cu5 Cu6 Cu8 68.59(4) . . . . ? S10 Cu6 Cu7 S6 -9.8(2) . . . . ? I6 Cu6 Cu7 S6 71.71(12) . . . . ? Cu5 Cu6 Cu7 S6 -150.31(13) . . . . ? I7 Cu6 Cu7 S6 171.51(11) . . . . ? I5 Cu6 Cu7 S6 -83.16(12) . . . . ? Cu8 Cu6 Cu7 S6 139.29(13) . . . . ? S10 Cu6 Cu7 I8 173.99(14) . . . . ? I6 Cu6 Cu7 I8 -104.48(5) . . . . ? Cu5 Cu6 Cu7 I8 33.50(5) . . . . ? I7 Cu6 Cu7 I8 -4.69(6) . . . . ? I5 Cu6 Cu7 I8 100.64(5) . . . . ? Cu8 Cu6 Cu7 I8 -36.90(4) . . . . ? S10 Cu6 Cu7 I6 -81.53(15) . . . . ? Cu5 Cu6 Cu7 I6 137.98(5) . . . . ? I7 Cu6 Cu7 I6 99.79(5) . . . . ? I5 Cu6 Cu7 I6 -154.87(4) . . . . ? Cu8 Cu6 Cu7 I6 67.58(4) . . . . ? S10 Cu6 Cu7 I5 73.35(15) . . . . ? I6 Cu6 Cu7 I5 154.87(4) . . . . ? Cu5 Cu6 Cu7 I5 -67.15(4) . . . . ? I7 Cu6 Cu7 I5 -105.33(5) . . . . ? Cu8 Cu6 Cu7 I5 -137.55(5) . . . . ? S10 Cu6 Cu7 Cu8 -149.11(15) . . . . ? I6 Cu6 Cu7 Cu8 -67.58(4) . . . . ? Cu5 Cu6 Cu7 Cu8 70.40(5) . . . . ? I7 Cu6 Cu7 Cu8 32.21(5) . . . . ? I5 Cu6 Cu7 Cu8 137.55(5) . . . . ? S10 Cu6 Cu7 Cu5 140.49(16) . . . . ? I6 Cu6 Cu7 Cu5 -137.98(5) . . . . ? I7 Cu6 Cu7 Cu5 -38.19(4) . . . . ? I5 Cu6 Cu7 Cu5 67.15(4) . . . . ? Cu8 Cu6 Cu7 Cu5 -70.40(5) . . . . ? S5 Cu5 Cu7 S6 -23.2(2) . . . . ? I5 Cu5 Cu7 S6 64.00(17) . . . . ? I7 Cu5 Cu7 S6 177.01(16) . . . . ? Cu6 Cu5 Cu7 S6 137.34(17) . . . . ? I8 Cu5 Cu7 S6 -79.65(17) . . . . ? Cu8 Cu5 Cu7 S6 -148.09(17) . . . . ? S5 Cu5 Cu7 I8 56.42(12) . . . . ? I5 Cu5 Cu7 I8 143.65(5) . . . . ? I7 Cu5 Cu7 I8 -103.34(5) . . . . ? Cu6 Cu5 Cu7 I8 -143.01(5) . . . . ? Cu8 Cu5 Cu7 I8 -68.44(4) . . . . ? S5 Cu5 Cu7 I6 163.27(12) . . . . ? I5 Cu5 Cu7 I6 -109.50(5) . . . . ? I7 Cu5 Cu7 I6 3.51(6) . . . . ? Cu6 Cu5 Cu7 I6 -36.16(4) . . . . ? I8 Cu5 Cu7 I6 106.85(5) . . . . ? Cu8 Cu5 Cu7 I6 38.41(4) . . . . ? S5 Cu5 Cu7 I5 -87.24(13) . . . . ? I7 Cu5 Cu7 I5 113.00(5) . . . . ? Cu6 Cu5 Cu7 I5 73.34(4) . . . . ? I8 Cu5 Cu7 I5 -143.65(5) . . . . ? Cu8 Cu5 Cu7 I5 147.91(5) . . . . ? S5 Cu5 Cu7 Cu6 -160.58(13) . . . . ? I5 Cu5 Cu7 Cu6 -73.34(4) . . . . ? I7 Cu5 Cu7 Cu6 39.66(5) . . . . ? I8 Cu5 Cu7 Cu6 143.01(5) . . . . ? Cu8 Cu5 Cu7 Cu6 74.57(5) . . . . ? S5 Cu5 Cu7 Cu8 124.85(13) . . . . ? I5 Cu5 Cu7 Cu8 -147.91(5) . . . . ? I7 Cu5 Cu7 Cu8 -34.91(5) . . . . ? Cu6 Cu5 Cu7 Cu8 -74.57(5) . . . . ? I8 Cu5 Cu7 Cu8 68.44(4) . . . . ? S6 Cu7 Cu8 S8 2.4(2) . . . . ? I8 Cu7 Cu8 S8 -82.43(14) . . . . ? I6 Cu7 Cu8 S8 71.30(14) . . . . ? I5 Cu7 Cu8 S8 178.05(13) . . . . ? Cu6 Cu7 Cu8 S8 139.39(15) . . . . ? Cu5 Cu7 Cu8 S8 -153.73(15) . . . . ? S6 Cu7 Cu8 I6 -68.88(13) . . . . ? I8 Cu7 Cu8 I6 -153.72(5) . . . . ? I5 Cu7 Cu8 I6 106.75(5) . . . . ? Cu6 Cu7 Cu8 I6 68.10(4) . . . . ? Cu5 Cu7 Cu8 I6 134.97(5) . . . . ? S6 Cu7 Cu8 I8 84.84(13) . . . . ? I6 Cu7 Cu8 I8 153.72(5) . . . . ? I5 Cu7 Cu8 I8 -99.53(5) . . . . ? Cu6 Cu7 Cu8 I8 -138.18(5) . . . . ? Cu5 Cu7 Cu8 I8 -71.31(4) . . . . ? S6 Cu7 Cu8 I7 -169.67(12) . . . . ? I8 Cu7 Cu8 I7 105.48(5) . . . . ? I6 Cu7 Cu8 I7 -100.79(5) . . . . ? I5 Cu7 Cu8 I7 5.95(7) . . . . ? Cu6 Cu7 Cu8 I7 -32.70(5) . . . . ? Cu5 Cu7 Cu8 I7 34.17(5) . . . . ? S6 Cu7 Cu8 Cu5 156.15(14) . . . . ? I8 Cu7 Cu8 Cu5 71.31(4) . . . . ? I6 Cu7 Cu8 Cu5 -134.97(5) . . . . ? I5 Cu7 Cu8 Cu5 -28.22(5) . . . . ? Cu6 Cu7 Cu8 Cu5 -66.87(5) . . . . ? S6 Cu7 Cu8 Cu6 -136.98(14) . . . . ? I8 Cu7 Cu8 Cu6 138.18(5) . . . . ? I6 Cu7 Cu8 Cu6 -68.10(4) . . . . ? I5 Cu7 Cu8 Cu6 38.65(5) . . . . ? Cu5 Cu7 Cu8 Cu6 66.87(5) . . . . ? S5 Cu5 Cu8 S8 11.1(2) . . . . ? I5 Cu5 Cu8 S8 177.86(16) . . . . ? I7 Cu5 Cu8 S8 -71.22(17) . . . . ? Cu6 Cu5 Cu8 S8 -142.71(17) . . . . ? I8 Cu5 Cu8 S8 79.56(17) . . . . ? Cu7 Cu5 Cu8 S8 148.23(17) . . . . ? S5 Cu5 Cu8 I6 -176.45(11) . . . . ? I5 Cu5 Cu8 I6 -9.65(6) . . . . ? I7 Cu5 Cu8 I6 101.26(5) . . . . ? Cu6 Cu5 Cu8 I6 29.77(4) . . . . ? I8 Cu5 Cu8 I6 -107.95(5) . . . . ? Cu7 Cu5 Cu8 I6 -39.29(4) . . . . ? S5 Cu5 Cu8 I8 -68.50(11) . . . . ? I5 Cu5 Cu8 I8 98.30(5) . . . . ? I7 Cu5 Cu8 I8 -150.79(5) . . . . ? Cu6 Cu5 Cu8 I8 137.72(5) . . . . ? Cu7 Cu5 Cu8 I8 68.66(4) . . . . ? S5 Cu5 Cu8 I7 82.29(11) . . . . ? I5 Cu5 Cu8 I7 -110.91(5) . . . . ? Cu6 Cu5 Cu8 I7 -71.49(4) . . . . ? I8 Cu5 Cu8 I7 150.79(5) . . . . ? Cu7 Cu5 Cu8 I7 -140.55(5) . . . . ? S5 Cu5 Cu8 Cu7 -137.16(12) . . . . ? I5 Cu5 Cu8 Cu7 29.64(5) . . . . ? I7 Cu5 Cu8 Cu7 140.55(5) . . . . ? Cu6 Cu5 Cu8 Cu7 69.06(5) . . . . ? I8 Cu5 Cu8 Cu7 -68.66(4) . . . . ? S5 Cu5 Cu8 Cu6 153.78(12) . . . . ? I5 Cu5 Cu8 Cu6 -39.43(5) . . . . ? I7 Cu5 Cu8 Cu6 71.49(4) . . . . ? I8 Cu5 Cu8 Cu6 -137.72(5) . . . . ? Cu7 Cu5 Cu8 Cu6 -69.06(5) . . . . ? S10 Cu6 Cu8 S8 6.3(2) . . . . ? I6 Cu6 Cu8 S8 -66.18(13) . . . . ? Cu5 Cu6 Cu8 S8 148.43(14) . . . . ? I7 Cu6 Cu8 S8 79.09(13) . . . . ? Cu7 Cu6 Cu8 S8 -137.99(14) . . . . ? I5 Cu6 Cu8 S8 -175.38(12) . . . . ? S10 Cu6 Cu8 I6 72.47(16) . . . . ? Cu5 Cu6 Cu8 I6 -145.38(5) . . . . ? I7 Cu6 Cu8 I6 145.28(5) . . . . ? Cu7 Cu6 Cu8 I6 -71.81(4) . . . . ? I5 Cu6 Cu8 I6 -109.20(5) . . . . ? S10 Cu6 Cu8 I8 -179.48(15) . . . . ? I6 Cu6 Cu8 I8 108.05(5) . . . . ? Cu5 Cu6 Cu8 I8 -37.34(4) . . . . ? I7 Cu6 Cu8 I8 -106.68(5) . . . . ? Cu7 Cu6 Cu8 I8 36.24(4) . . . . ? I5 Cu6 Cu8 I8 -1.15(6) . . . . ? S10 Cu6 Cu8 I7 -72.80(16) . . . . ? I6 Cu6 Cu8 I7 -145.28(5) . . . . ? Cu5 Cu6 Cu8 I7 69.34(4) . . . . ? Cu7 Cu6 Cu8 I7 142.92(5) . . . . ? I5 Cu6 Cu8 I7 105.53(5) . . . . ? S10 Cu6 Cu8 Cu7 144.28(17) . . . . ? I6 Cu6 Cu8 Cu7 71.81(4) . . . . ? Cu5 Cu6 Cu8 Cu7 -73.57(5) . . . . ? I7 Cu6 Cu8 Cu7 -142.92(5) . . . . ? I5 Cu6 Cu8 Cu7 -37.39(4) . . . . ? S10 Cu6 Cu8 Cu5 -142.15(17) . . . . ? I6 Cu6 Cu8 Cu5 145.38(5) . . . . ? I7 Cu6 Cu8 Cu5 -69.34(4) . . . . ? Cu7 Cu6 Cu8 Cu5 73.57(5) . . . . ? I5 Cu6 Cu8 Cu5 36.18(4) . . . . ? S11 Cu9 Cu10 S12 4.3(2) . . . . ? I11 Cu9 Cu10 S12 -75.06(14) . . . . ? I10 Cu9 Cu10 S12 80.57(14) . . . . ? I9 Cu9 Cu10 S12 -173.85(13) . . . . ? Cu12 Cu9 Cu10 S12 149.75(14) . . . . ? Cu11 Cu9 Cu10 S12 -142.11(14) . . . . ? S11 Cu9 Cu10 I10 -76.28(12) . . . . ? I11 Cu9 Cu10 I10 -155.62(5) . . . . ? I9 Cu9 Cu10 I10 105.59(5) . . . . ? Cu12 Cu9 Cu10 I10 69.18(4) . . . . ? Cu11 Cu9 Cu10 I10 137.32(5) . . . . ? S11 Cu9 Cu10 I12 -176.16(11) . . . . ? I11 Cu9 Cu10 I12 104.50(5) . . . . ? I10 Cu9 Cu10 I12 -99.88(5) . . . . ? I9 Cu9 Cu10 I12 5.71(7) . . . . ? Cu12 Cu9 Cu10 I12 -30.70(5) . . . . ? Cu11 Cu9 Cu10 I12 37.44(4) . . . . ? S11 Cu9 Cu10 I11 79.34(12) . . . . ? I10 Cu9 Cu10 I11 155.62(5) . . . . ? I9 Cu9 Cu10 I11 -98.79(5) . . . . ? Cu12 Cu9 Cu10 I11 -135.19(5) . . . . ? Cu11 Cu9 Cu10 I11 -67.06(4) . . . . ? S11 Cu9 Cu10 Cu11 146.40(12) . . . . ? I11 Cu9 Cu10 Cu11 67.06(4) . . . . ? I10 Cu9 Cu10 Cu11 -137.32(5) . . . . ? I9 Cu9 Cu10 Cu11 -31.73(5) . . . . ? Cu12 Cu9 Cu10 Cu11 -68.13(5) . . . . ? S11 Cu9 Cu10 Cu12 -145.46(12) . . . . ? I11 Cu9 Cu10 Cu12 135.19(5) . . . . ? I10 Cu9 Cu10 Cu12 -69.18(4) . . . . ? I9 Cu9 Cu10 Cu12 36.40(5) . . . . ? Cu11 Cu9 Cu10 Cu12 68.13(5) . . . . ? S12 Cu10 Cu11 S1 -10.0(3) . . . 2_556 ? I10 Cu10 Cu11 S1 167.31(17) . . . 2_556 ? I12 Cu10 Cu11 S1 68.53(18) . . . 2_556 ? I11 Cu10 Cu11 S1 -85.78(18) . . . 2_556 ? Cu9 Cu10 Cu11 S1 -154.48(19) . . . 2_556 ? Cu12 Cu10 Cu11 S1 136.60(19) . . . 2_556 ? S12 Cu10 Cu11 I11 75.82(13) . . . . ? I10 Cu10 Cu11 I11 -106.90(5) . . . . ? I12 Cu10 Cu11 I11 154.32(5) . . . . ? Cu9 Cu10 Cu11 I11 -68.69(4) . . . . ? Cu12 Cu10 Cu11 I11 -137.62(5) . . . . ? S12 Cu10 Cu11 I12 -78.49(13) . . . . ? I10 Cu10 Cu11 I12 98.78(5) . . . . ? I11 Cu10 Cu11 I12 -154.32(5) . . . . ? Cu9 Cu10 Cu11 I12 136.99(5) . . . . ? Cu12 Cu10 Cu11 I12 68.07(4) . . . . ? S12 Cu10 Cu11 I9 175.32(12) . . . . ? I10 Cu10 Cu11 I9 -7.41(7) . . . . ? I12 Cu10 Cu11 I9 -106.19(5) . . . . ? I11 Cu10 Cu11 I9 99.49(5) . . . . ? Cu9 Cu10 Cu11 I9 30.80(5) . . . . ? Cu12 Cu10 Cu11 I9 -38.13(4) . . . . ? S12 Cu10 Cu11 Cu12 -146.56(14) . . . . ? I10 Cu10 Cu11 Cu12 30.72(5) . . . . ? I12 Cu10 Cu11 Cu12 -68.07(4) . . . . ? I11 Cu10 Cu11 Cu12 137.62(5) . . . . ? Cu9 Cu10 Cu11 Cu12 68.92(5) . . . . ? S12 Cu10 Cu11 Cu9 144.52(14) . . . . ? I10 Cu10 Cu11 Cu9 -38.21(5) . . . . ? I12 Cu10 Cu11 Cu9 -136.99(5) . . . . ? I11 Cu10 Cu11 Cu9 68.69(4) . . . . ? Cu12 Cu10 Cu11 Cu9 -68.92(5) . . . . ? S11 Cu9 Cu11 S1 23.1(2) . . . 2_556 ? I11 Cu9 Cu11 S1 83.29(15) . . . 2_556 ? I10 Cu9 Cu11 S1 -166.89(14) . . . 2_556 ? I9 Cu9 Cu11 S1 -59.60(15) . . . 2_556 ? Cu10 Cu9 Cu11 S1 155.74(16) . . . 2_556 ? Cu12 Cu9 Cu11 S1 -129.04(16) . . . 2_556 ? S11 Cu9 Cu11 I11 -60.19(15) . . . . ? I10 Cu9 Cu11 I11 109.83(5) . . . . ? I9 Cu9 Cu11 I11 -142.89(5) . . . . ? Cu10 Cu9 Cu11 I11 72.45(4) . . . . ? Cu12 Cu9 Cu11 I11 147.68(5) . . . . ? S11 Cu9 Cu11 I12 -170.45(14) . . . . ? I11 Cu9 Cu11 I12 -110.26(5) . . . . ? I10 Cu9 Cu11 I12 -0.44(6) . . . . ? I9 Cu9 Cu11 I12 106.85(5) . . . . ? Cu10 Cu9 Cu11 I12 -37.81(4) . . . . ? Cu12 Cu9 Cu11 I12 37.41(4) . . . . ? S11 Cu9 Cu11 I9 82.70(15) . . . . ? I11 Cu9 Cu11 I9 142.89(5) . . . . ? I10 Cu9 Cu11 I9 -107.29(5) . . . . ? Cu10 Cu9 Cu11 I9 -144.66(5) . . . . ? Cu12 Cu9 Cu11 I9 -69.44(4) . . . . ? S11 Cu9 Cu11 Cu10 -132.64(16) . . . . ? I11 Cu9 Cu11 Cu10 -72.45(4) . . . . ? I10 Cu9 Cu11 Cu10 37.37(4) . . . . ? I9 Cu9 Cu11 Cu10 144.66(5) . . . . ? Cu12 Cu9 Cu11 Cu10 75.22(5) . . . . ? S11 Cu9 Cu11 Cu12 152.14(16) . . . . ? I11 Cu9 Cu11 Cu12 -147.68(5) . . . . ? I10 Cu9 Cu11 Cu12 -37.85(4) . . . . ? I9 Cu9 Cu11 Cu12 69.44(4) . . . . ? Cu10 Cu9 Cu11 Cu12 -75.22(5) . . . . ? S1 Cu11 Cu12 S9 -22.3(2) 2_556 . . 2_767 ? I11 Cu11 Cu12 S9 165.81(18) . . . 2_767 ? I12 Cu11 Cu12 S9 57.73(18) . . . 2_767 ? I9 Cu11 Cu12 S9 -96.64(19) . . . 2_767 ? Cu10 Cu11 Cu12 S9 127.32(19) . . . 2_767 ? Cu9 Cu11 Cu12 S9 -165.35(19) . . . 2_767 ? S1 Cu11 Cu12 I12 -79.98(13) 2_556 . . . ? I11 Cu11 Cu12 I12 108.08(5) . . . . ? I9 Cu11 Cu12 I12 -154.37(5) . . . . ? Cu10 Cu11 Cu12 I12 69.59(4) . . . . ? Cu9 Cu11 Cu12 I12 136.92(5) . . . . ? S1 Cu11 Cu12 I9 74.38(13) 2_556 . . . ? I11 Cu11 Cu12 I9 -97.55(5) . . . . ? I12 Cu11 Cu12 I9 154.37(5) . . . . ? Cu10 Cu11 Cu12 I9 -136.04(5) . . . . ? Cu9 Cu11 Cu12 I9 -68.72(4) . . . . ? S1 Cu11 Cu12 I10 -179.40(12) 2_556 . . . ? I11 Cu11 Cu12 I10 8.66(6) . . . . ? I12 Cu11 Cu12 I10 -99.41(5) . . . . ? I9 Cu11 Cu12 I10 106.22(5) . . . . ? Cu10 Cu11 Cu12 I10 -29.82(5) . . . . ? Cu9 Cu11 Cu12 I10 37.50(4) . . . . ? S1 Cu11 Cu12 Cu9 143.10(14) 2_556 . . . ? I11 Cu11 Cu12 Cu9 -28.84(5) . . . . ? I12 Cu11 Cu12 Cu9 -136.92(5) . . . . ? I9 Cu11 Cu12 Cu9 68.72(4) . . . . ? Cu10 Cu11 Cu12 Cu9 -67.33(4) . . . . ? S1 Cu11 Cu12 Cu10 -149.58(14) 2_556 . . . ? I11 Cu11 Cu12 Cu10 38.49(5) . . . . ? I12 Cu11 Cu12 Cu10 -69.59(4) . . . . ? I9 Cu11 Cu12 Cu10 136.04(5) . . . . ? Cu9 Cu11 Cu12 Cu10 67.33(4) . . . . ? S11 Cu9 Cu12 S9 13.0(2) . . . 2_767 ? I11 Cu9 Cu12 S9 -163.90(15) . . . 2_767 ? I10 Cu9 Cu12 S9 -55.17(15) . . . 2_767 ? I9 Cu9 Cu12 S9 97.44(15) . . . 2_767 ? Cu10 Cu9 Cu12 S9 -123.60(16) . . . 2_767 ? Cu11 Cu9 Cu12 S9 167.82(16) . . . 2_767 ? S11 Cu9 Cu12 I12 167.69(13) . . . . ? I11 Cu9 Cu12 I12 -9.23(6) . . . . ? I10 Cu9 Cu12 I12 99.50(5) . . . . ? I9 Cu9 Cu12 I12 -107.89(5) . . . . ? Cu10 Cu9 Cu12 I12 31.06(4) . . . . ? Cu11 Cu9 Cu12 I12 -37.52(4) . . . . ? S11 Cu9 Cu12 I9 -84.42(14) . . . . ? I11 Cu9 Cu12 I9 98.66(5) . . . . ? I10 Cu9 Cu12 I9 -152.61(5) . . . . ? Cu10 Cu9 Cu12 I9 138.96(5) . . . . ? Cu11 Cu9 Cu12 I9 70.38(4) . . . . ? S11 Cu9 Cu12 I10 68.19(14) . . . . ? I11 Cu9 Cu12 I10 -108.72(5) . . . . ? I9 Cu9 Cu12 I10 152.61(5) . . . . ? Cu10 Cu9 Cu12 I10 -68.43(4) . . . . ? Cu11 Cu9 Cu12 I10 -137.01(5) . . . . ? S11 Cu9 Cu12 Cu11 -154.79(15) . . . . ? I11 Cu9 Cu12 Cu11 28.29(4) . . . . ? I10 Cu9 Cu12 Cu11 137.01(5) . . . . ? I9 Cu9 Cu12 Cu11 -70.38(4) . . . . ? Cu10 Cu9 Cu12 Cu11 68.58(4) . . . . ? S11 Cu9 Cu12 Cu10 136.63(15) . . . . ? I11 Cu9 Cu12 Cu10 -40.29(4) . . . . ? I10 Cu9 Cu12 Cu10 68.43(4) . . . . ? I9 Cu9 Cu12 Cu10 -138.96(5) . . . . ? Cu11 Cu9 Cu12 Cu10 -68.58(4) . . . . ? S12 Cu10 Cu12 S9 -8.1(2) . . . 2_767 ? I10 Cu10 Cu12 S9 66.89(11) . . . 2_767 ? I12 Cu10 Cu12 S9 -77.76(12) . . . 2_767 ? I11 Cu10 Cu12 S9 176.29(11) . . . 2_767 ? Cu9 Cu10 Cu12 S9 137.65(12) . . . 2_767 ? Cu11 Cu10 Cu12 S9 -147.54(12) . . . 2_767 ? S12 Cu10 Cu12 I12 69.62(15) . . . . ? I10 Cu10 Cu12 I12 144.65(5) . . . . ? I11 Cu10 Cu12 I12 -105.96(5) . . . . ? Cu9 Cu10 Cu12 I12 -144.59(5) . . . . ? Cu11 Cu10 Cu12 I12 -69.78(4) . . . . ? S12 Cu10 Cu12 I9 178.26(14) . . . . ? I10 Cu10 Cu12 I9 -106.71(5) . . . . ? I12 Cu10 Cu12 I9 108.64(5) . . . . ? I11 Cu10 Cu12 I9 2.68(6) . . . . ? Cu9 Cu10 Cu12 I9 -35.95(4) . . . . ? Cu11 Cu10 Cu12 I9 38.86(4) . . . . ? S12 Cu10 Cu12 I10 -75.03(15) . . . . ? I12 Cu10 Cu12 I10 -144.65(5) . . . . ? I11 Cu10 Cu12 I10 109.39(5) . . . . ? Cu9 Cu10 Cu12 I10 70.76(4) . . . . ? Cu11 Cu10 Cu12 I10 145.57(5) . . . . ? S12 Cu10 Cu12 Cu11 139.41(16) . . . . ? I10 Cu10 Cu12 Cu11 -145.57(5) . . . . ? I12 Cu10 Cu12 Cu11 69.78(4) . . . . ? I11 Cu10 Cu12 Cu11 -36.17(4) . . . . ? Cu9 Cu10 Cu12 Cu11 -74.81(5) . . . . ? S12 Cu10 Cu12 Cu9 -145.79(16) . . . . ? I10 Cu10 Cu12 Cu9 -70.76(4) . . . . ? I12 Cu10 Cu12 Cu9 144.59(5) . . . . ? I11 Cu10 Cu12 Cu9 38.63(4) . . . . ? Cu11 Cu10 Cu12 Cu9 74.81(5) . . . . ? S3 Cu2 I1 Cu1 -142.62(9) . . . . ? I2 Cu2 I1 Cu1 -26.20(4) . . . . ? I3 Cu2 I1 Cu1 97.38(5) . . . . ? Cu3 Cu2 I1 Cu1 69.38(4) . . . . ? Cu4 Cu2 I1 Cu1 34.88(4) . . . . ? S3 Cu2 I1 Cu3 148.00(9) . . . . ? I2 Cu2 I1 Cu3 -95.58(5) . . . . ? I3 Cu2 I1 Cu3 28.00(4) . . . . ? Cu4 Cu2 I1 Cu3 -34.51(4) . . . . ? Cu1 Cu2 I1 Cu3 -69.38(4) . . . . ? S7 Cu1 I1 Cu2 141.52(8) 2_756 . . . ? I4 Cu1 I1 Cu2 -96.15(5) . . . . ? I2 Cu1 I1 Cu2 24.99(4) . . . . ? Cu3 Cu1 I1 Cu2 -70.71(4) . . . . ? Cu4 Cu1 I1 Cu2 -34.17(5) . . . . ? S7 Cu1 I1 Cu3 -147.78(8) 2_756 . . . ? I4 Cu1 I1 Cu3 -25.45(4) . . . . ? I2 Cu1 I1 Cu3 95.70(5) . . . . ? Cu4 Cu1 I1 Cu3 36.53(4) . . . . ? Cu2 Cu1 I1 Cu3 70.71(4) . . . . ? S2 Cu3 I1 Cu2 -149.71(7) . . . . ? I3 Cu3 I1 Cu2 -28.06(4) . . . . ? I4 Cu3 I1 Cu2 99.67(5) . . . . ? Cu4 Cu3 I1 Cu2 36.18(5) . . . . ? Cu1 Cu3 I1 Cu2 75.34(4) . . . . ? S2 Cu3 I1 Cu1 134.95(7) . . . . ? I3 Cu3 I1 Cu1 -103.40(5) . . . . ? I4 Cu3 I1 Cu1 24.33(4) . . . . ? Cu4 Cu3 I1 Cu1 -39.16(5) . . . . ? Cu2 Cu3 I1 Cu1 -75.34(4) . . . . ? S4 Cu4 I2 Cu2 139.16(10) . . . . ? I4 Cu4 I2 Cu2 -99.70(5) . . . . ? I3 Cu4 I2 Cu2 25.75(4) . . . . ? Cu3 Cu4 I2 Cu2 -36.34(5) . . . . ? Cu1 Cu4 I2 Cu2 -72.70(4) . . . . ? S4 Cu4 I2 Cu1 -148.15(10) . . . . ? I4 Cu4 I2 Cu1 -27.01(4) . . . . ? I3 Cu4 I2 Cu1 98.45(5) . . . . ? Cu3 Cu4 I2 Cu1 36.36(5) . . . . ? Cu2 Cu4 I2 Cu1 72.70(4) . . . . ? S3 Cu2 I2 Cu4 -143.95(8) . . . . ? I1 Cu2 I2 Cu4 98.15(5) . . . . ? I3 Cu2 I2 Cu4 -25.95(4) . . . . ? Cu3 Cu2 I2 Cu4 34.41(5) . . . . ? Cu1 Cu2 I2 Cu4 72.30(4) . . . . ? S3 Cu2 I2 Cu1 143.76(8) . . . . ? I1 Cu2 I2 Cu1 25.86(4) . . . . ? I3 Cu2 I2 Cu1 -98.24(5) . . . . ? Cu3 Cu2 I2 Cu1 -37.88(4) . . . . ? Cu4 Cu2 I2 Cu1 -72.30(4) . . . . ? S7 Cu1 I2 Cu4 145.66(8) 2_756 . . . ? I4 Cu1 I2 Cu4 27.11(4) . . . . ? I1 Cu1 I2 Cu4 -97.84(5) . . . . ? Cu3 Cu1 I2 Cu4 -34.60(4) . . . . ? Cu2 Cu1 I2 Cu4 -72.67(4) . . . . ? S7 Cu1 I2 Cu2 -141.67(8) 2_756 . . . ? I4 Cu1 I2 Cu2 99.78(5) . . . . ? I1 Cu1 I2 Cu2 -25.17(4) . . . . ? Cu3 Cu1 I2 Cu2 38.08(4) . . . . ? Cu4 Cu1 I2 Cu2 72.67(4) . . . . ? S2 Cu3 I3 Cu2 138.97(9) . . . . ? I4 Cu3 I3 Cu2 -98.01(5) . . . . ? Cu4 Cu3 I3 Cu2 -72.68(4) . . . . ? I1 Cu3 I3 Cu2 27.42(4) . . . . ? Cu1 Cu3 I3 Cu2 -34.56(5) . . . . ? S2 Cu3 I3 Cu4 -148.35(9) . . . . ? I4 Cu3 I3 Cu4 -25.33(4) . . . . ? I1 Cu3 I3 Cu4 100.10(5) . . . . ? Cu1 Cu3 I3 Cu4 38.11(5) . . . . ? Cu2 Cu3 I3 Cu4 72.68(4) . . . . ? S3 Cu2 I3 Cu3 -148.85(9) . . . . ? I2 Cu2 I3 Cu3 94.81(5) . . . . ? I1 Cu2 I3 Cu3 -29.01(4) . . . . ? Cu4 Cu2 I3 Cu3 69.24(4) . . . . ? Cu1 Cu2 I3 Cu3 32.36(5) . . . . ? S3 Cu2 I3 Cu4 141.91(9) . . . . ? I2 Cu2 I3 Cu4 25.57(4) . . . . ? I1 Cu2 I3 Cu4 -98.24(5) . . . . ? Cu3 Cu2 I3 Cu4 -69.24(4) . . . . ? Cu1 Cu2 I3 Cu4 -36.88(5) . . . . ? S4 Cu4 I3 Cu3 137.65(9) . . . . ? I2 Cu4 I3 Cu3 -98.75(5) . . . . ? I4 Cu4 I3 Cu3 24.97(4) . . . . ? Cu2 Cu4 I3 Cu3 -73.04(4) . . . . ? Cu1 Cu4 I3 Cu3 -35.88(5) . . . . ? S4 Cu4 I3 Cu2 -149.31(9) . . . . ? I2 Cu4 I3 Cu2 -25.71(4) . . . . ? I4 Cu4 I3 Cu2 98.00(5) . . . . ? Cu3 Cu4 I3 Cu2 73.04(4) . . . . ? Cu1 Cu4 I3 Cu2 37.16(5) . . . . ? S7 Cu1 I4 Cu4 -144.05(8) 2_756 . . . ? I1 Cu1 I4 Cu4 94.49(5) . . . . ? I2 Cu1 I4 Cu4 -26.49(4) . . . . ? Cu3 Cu1 I4 Cu4 68.62(4) . . . . ? Cu2 Cu1 I4 Cu4 33.21(5) . . . . ? S7 Cu1 I4 Cu3 147.32(8) 2_756 . . . ? I1 Cu1 I4 Cu3 25.86(4) . . . . ? I2 Cu1 I4 Cu3 -95.11(5) . . . . ? Cu4 Cu1 I4 Cu3 -68.62(4) . . . . ? Cu2 Cu1 I4 Cu3 -35.42(5) . . . . ? S4 Cu4 I4 Cu1 154.90(8) . . . . ? I2 Cu4 I4 Cu1 27.71(4) . . . . ? I3 Cu4 I4 Cu1 -96.22(5) . . . . ? Cu3 Cu4 I4 Cu1 -71.60(4) . . . . ? Cu2 Cu4 I4 Cu1 -33.93(5) . . . . ? S4 Cu4 I4 Cu3 -133.49(8) . . . . ? I2 Cu4 I4 Cu3 99.32(5) . . . . ? I3 Cu4 I4 Cu3 -24.62(4) . . . . ? Cu2 Cu4 I4 Cu3 37.67(4) . . . . ? Cu1 Cu4 I4 Cu3 71.60(4) . . . . ? S2 Cu3 I4 Cu1 -131.24(8) . . . . ? I3 Cu3 I4 Cu1 100.42(6) . . . . ? Cu4 Cu3 I4 Cu1 74.84(4) . . . . ? I1 Cu3 I4 Cu1 -24.28(4) . . . . ? Cu2 Cu3 I4 Cu1 36.67(5) . . . . ? S2 Cu3 I4 Cu4 153.93(8) . . . . ? I3 Cu3 I4 Cu4 25.59(4) . . . . ? I1 Cu3 I4 Cu4 -99.11(5) . . . . ? Cu1 Cu3 I4 Cu4 -74.84(4) . . . . ? Cu2 Cu3 I4 Cu4 -38.17(5) . . . . ? S5 Cu5 I5 Cu7 140.40(9) . . . . ? I7 Cu5 I5 Cu7 -95.03(6) . . . . ? Cu6 Cu5 I5 Cu7 -69.24(4) . . . . ? I8 Cu5 I5 Cu7 31.70(4) . . . . ? Cu8 Cu5 I5 Cu7 -29.47(5) . . . . ? S5 Cu5 I5 Cu6 -150.36(9) . . . . ? I7 Cu5 I5 Cu6 -25.79(5) . . . . ? I8 Cu5 I5 Cu6 100.95(5) . . . . ? Cu8 Cu5 I5 Cu6 39.78(5) . . . . ? Cu7 Cu5 I5 Cu6 69.24(4) . . . . ? S6 Cu7 I5 Cu5 -153.44(9) . . . . ? I8 Cu7 I5 Cu5 -32.78(4) . . . . ? I6 Cu7 I5 Cu5 92.44(5) . . . . ? Cu6 Cu7 I5 Cu5 69.07(4) . . . . ? Cu8 Cu7 I5 Cu5 29.40(5) . . . . ? S6 Cu7 I5 Cu6 137.49(8) . . . . ? I8 Cu7 I5 Cu6 -101.85(5) . . . . ? I6 Cu7 I5 Cu6 23.37(4) . . . . ? Cu8 Cu7 I5 Cu6 -39.67(5) . . . . ? Cu5 Cu7 I5 Cu6 -69.07(4) . . . . ? S10 Cu6 I5 Cu5 141.71(9) . . . . ? I6 Cu6 I5 Cu5 -98.64(6) . . . . ? I7 Cu6 I5 Cu5 23.55(4) . . . . ? Cu7 Cu6 I5 Cu5 -74.74(4) . . . . ? Cu8 Cu6 I5 Cu5 -37.38(5) . . . . ? S10 Cu6 I5 Cu7 -143.55(9) . . . . ? I6 Cu6 I5 Cu7 -23.90(4) . . . . ? Cu5 Cu6 I5 Cu7 74.74(4) . . . . ? I7 Cu6 I5 Cu7 98.29(5) . . . . ? Cu8 Cu6 I5 Cu7 37.36(4) . . . . ? S10 Cu6 I6 Cu8 -147.92(9) . . . . ? Cu5 Cu6 I6 Cu8 31.74(5) . . . . ? I7 Cu6 I6 Cu8 -30.11(4) . . . . ? Cu7 Cu6 I6 Cu8 70.86(4) . . . . ? I5 Cu6 I6 Cu8 94.64(5) . . . . ? S10 Cu6 I6 Cu7 141.22(9) . . . . ? Cu5 Cu6 I6 Cu7 -39.13(5) . . . . ? I7 Cu6 I6 Cu7 -100.97(5) . . . . ? I5 Cu6 I6 Cu7 23.77(4) . . . . ? Cu8 Cu6 I6 Cu7 -70.86(4) . . . . ? S8 Cu8 I6 Cu6 146.53(8) . . . . ? I8 Cu8 I6 Cu6 -93.74(5) . . . . ? I7 Cu8 I6 Cu6 30.75(4) . . . . ? Cu7 Cu8 I6 Cu6 -69.41(4) . . . . ? Cu5 Cu8 I6 Cu6 -29.56(5) . . . . ? S8 Cu8 I6 Cu7 -144.05(8) . . . . ? I8 Cu8 I6 Cu7 -24.32(4) . . . . ? I7 Cu8 I6 Cu7 100.17(5) . . . . ? Cu5 Cu8 I6 Cu7 39.85(5) . . . . ? Cu6 Cu8 I6 Cu7 69.41(4) . . . . ? S6 Cu7 I6 Cu6 -140.89(8) . . . . ? I8 Cu7 I6 Cu6 99.40(5) . . . . ? I5 Cu7 I6 Cu6 -23.88(4) . . . . ? Cu8 Cu7 I6 Cu6 75.43(4) . . . . ? Cu5 Cu7 I6 Cu6 35.96(5) . . . . ? S6 Cu7 I6 Cu8 143.68(8) . . . . ? I8 Cu7 I6 Cu8 23.97(4) . . . . ? I5 Cu7 I6 Cu8 -99.32(5) . . . . ? Cu6 Cu7 I6 Cu8 -75.43(4) . . . . ? Cu5 Cu7 I6 Cu8 -39.48(5) . . . . ? S5 Cu5 I7 Cu8 -132.72(8) . . . . ? I5 Cu5 I7 Cu8 99.71(6) . . . . ? Cu6 Cu5 I7 Cu8 73.78(4) . . . . ? I8 Cu5 I7 Cu8 -25.97(4) . . . . ? Cu7 Cu5 I7 Cu8 35.01(5) . . . . ? S5 Cu5 I7 Cu6 153.50(8) . . . . ? I5 Cu5 I7 Cu6 25.93(5) . . . . ? I8 Cu5 I7 Cu6 -99.75(5) . . . . ? Cu8 Cu5 I7 Cu6 -73.78(4) . . . . ? Cu7 Cu5 I7 Cu6 -38.77(5) . . . . ? S8 Cu8 I7 Cu5 149.58(9) . . . . ? I6 Cu8 I7 Cu5 -98.03(5) . . . . ? I8 Cu8 I7 Cu5 27.23(4) . . . . ? Cu7 Cu8 I7 Cu5 -35.44(5) . . . . ? Cu6 Cu8 I7 Cu5 -67.85(4) . . . . ? S8 Cu8 I7 Cu6 -142.57(9) . . . . ? I6 Cu8 I7 Cu6 -30.18(4) . . . . ? I8 Cu8 I7 Cu6 95.07(5) . . . . ? Cu7 Cu8 I7 Cu6 32.40(5) . . . . ? Cu5 Cu8 I7 Cu6 67.85(4) . . . . ? S10 Cu6 I7 Cu5 -139.10(9) . . . . ? I6 Cu6 I7 Cu5 103.19(5) . . . . ? Cu7 Cu6 I7 Cu5 40.06(5) . . . . ? I5 Cu6 I7 Cu5 -23.41(4) . . . . ? Cu8 Cu6 I7 Cu5 73.08(5) . . . . ? S10 Cu6 I7 Cu8 147.82(9) . . . . ? I6 Cu6 I7 Cu8 30.11(4) . . . . ? Cu5 Cu6 I7 Cu8 -73.08(5) . . . . ? Cu7 Cu6 I7 Cu8 -33.01(5) . . . . ? I5 Cu6 I7 Cu8 -96.48(5) . . . . ? S8 Cu8 I8 Cu7 140.54(8) . . . . ? I6 Cu8 I8 Cu7 24.47(4) . . . . ? I7 Cu8 I8 Cu7 -97.79(5) . . . . ? Cu5 Cu8 I8 Cu7 -71.45(4) . . . . ? Cu6 Cu8 I8 Cu7 -35.86(4) . . . . ? S8 Cu8 I8 Cu5 -148.00(8) . . . . ? I6 Cu8 I8 Cu5 95.93(5) . . . . ? I7 Cu8 I8 Cu5 -26.33(4) . . . . ? Cu7 Cu8 I8 Cu5 71.45(4) . . . . ? Cu6 Cu8 I8 Cu5 35.59(4) . . . . ? S6 Cu7 I8 Cu8 -138.60(9) . . . . ? I6 Cu7 I8 Cu8 -23.86(4) . . . . ? I5 Cu7 I8 Cu8 102.81(5) . . . . ? Cu6 Cu7 I8 Cu8 38.76(5) . . . . ? Cu5 Cu7 I8 Cu8 71.37(4) . . . . ? S6 Cu7 I8 Cu5 150.03(9) . . . . ? I6 Cu7 I8 Cu5 -95.23(5) . . . . ? I5 Cu7 I8 Cu5 31.44(4) . . . . ? Cu6 Cu7 I8 Cu5 -32.61(5) . . . . ? Cu8 Cu7 I8 Cu5 -71.37(4) . . . . ? S5 Cu5 I8 Cu8 137.85(8) . . . . ? I5 Cu5 I8 Cu8 -104.65(5) . . . . ? I7 Cu5 I8 Cu8 26.53(4) . . . . ? Cu6 Cu5 I8 Cu8 -38.97(5) . . . . ? Cu7 Cu5 I8 Cu8 -72.00(5) . . . . ? S5 Cu5 I8 Cu7 -150.14(8) . . . . ? I5 Cu5 I8 Cu7 -32.64(4) . . . . ? I7 Cu5 I8 Cu7 98.54(5) . . . . ? Cu6 Cu5 I8 Cu7 33.03(5) . . . . ? Cu8 Cu5 I8 Cu7 72.00(5) . . . . ? S9 Cu12 I9 Cu9 -139.63(10) 2_767 . . . ? I12 Cu12 I9 Cu9 96.89(5) . . . . ? I10 Cu12 I9 Cu9 -25.05(4) . . . . ? Cu11 Cu12 I9 Cu9 73.16(4) . . . . ? Cu10 Cu12 I9 Cu9 35.21(4) . . . . ? S9 Cu12 I9 Cu11 147.21(10) 2_767 . . . ? I12 Cu12 I9 Cu11 23.73(4) . . . . ? I10 Cu12 I9 Cu11 -98.21(5) . . . . ? Cu9 Cu12 I9 Cu11 -73.16(4) . . . . ? Cu10 Cu12 I9 Cu11 -37.95(4) . . . . ? S11 Cu9 I9 Cu12 142.95(9) . . . . ? I11 Cu9 I9 Cu12 -102.16(5) . . . . ? I10 Cu9 I9 Cu12 25.55(4) . . . . ? Cu10 Cu9 I9 Cu12 -38.42(5) . . . . ? Cu11 Cu9 I9 Cu12 -70.23(4) . . . . ? S11 Cu9 I9 Cu11 -146.82(9) . . . . ? I11 Cu9 I9 Cu11 -31.92(4) . . . . ? I10 Cu9 I9 Cu11 95.79(5) . . . . ? Cu10 Cu9 I9 Cu11 31.81(5) . . . . ? Cu12 Cu9 I9 Cu11 70.23(4) . . . . ? S1 Cu11 I9 Cu12 -136.91(9) 2_556 . . . ? I11 Cu11 I9 Cu12 103.58(5) . . . . ? I12 Cu11 I9 Cu12 -23.61(4) . . . . ? Cu10 Cu11 I9 Cu12 40.34(5) . . . . ? Cu9 Cu11 I9 Cu12 71.32(5) . . . . ? S1 Cu11 I9 Cu9 151.77(9) 2_556 . . . ? I11 Cu11 I9 Cu9 32.26(4) . . . . ? I12 Cu11 I9 Cu9 -94.93(5) . . . . ? Cu10 Cu11 I9 Cu9 -30.98(5) . . . . ? Cu12 Cu11 I9 Cu9 -71.32(5) . . . . ? S12 Cu10 I10 Cu9 -142.10(9) . . . . ? I12 Cu10 I10 Cu9 101.04(5) . . . . ? I11 Cu10 I10 Cu9 -22.77(4) . . . . ? Cu11 Cu10 I10 Cu9 39.70(5) . . . . ? Cu12 Cu10 I10 Cu9 70.52(4) . . . . ? S12 Cu10 I10 Cu12 147.38(9) . . . . ? I12 Cu10 I10 Cu12 30.52(4) . . . . ? I11 Cu10 I10 Cu12 -93.29(5) . . . . ? Cu9 Cu10 I10 Cu12 -70.52(4) . . . . ? Cu11 Cu10 I10 Cu12 -30.82(5) . . . . ? S11 Cu9 I10 Cu10 137.47(8) . . . . ? I11 Cu9 I10 Cu10 23.32(5) . . . . ? I9 Cu9 I10 Cu10 -99.92(5) . . . . ? Cu12 Cu9 I10 Cu10 -74.76(4) . . . . ? Cu11 Cu9 I10 Cu10 -37.32(5) . . . . ? S11 Cu9 I10 Cu12 -147.77(8) . . . . ? I11 Cu9 I10 Cu12 98.08(5) . . . . ? I9 Cu9 I10 Cu12 -25.16(4) . . . . ? Cu10 Cu9 I10 Cu12 74.76(4) . . . . ? Cu11 Cu9 I10 Cu12 37.44(4) . . . . ? S9 Cu12 I10 Cu10 -138.82(9) 2_767 . . . ? I12 Cu12 I10 Cu10 -30.91(4) . . . . ? I9 Cu12 I10 Cu10 94.89(5) . . . . ? Cu11 Cu12 I10 Cu10 30.37(5) . . . . ? Cu9 Cu12 I10 Cu10 69.56(4) . . . . ? S9 Cu12 I10 Cu9 151.62(9) 2_767 . . . ? I12 Cu12 I10 Cu9 -100.47(5) . . . . ? I9 Cu12 I10 Cu9 25.33(4) . . . . ? Cu11 Cu12 I10 Cu9 -39.19(5) . . . . ? Cu10 Cu12 I10 Cu9 -69.56(4) . . . . ? S1 Cu11 I11 Cu9 -144.71(10) 2_556 . . . ? I12 Cu11 I11 Cu9 93.37(5) . . . . ? I9 Cu11 I11 Cu9 -32.11(4) . . . . ? Cu10 Cu11 I11 Cu9 68.88(4) . . . . ? Cu12 Cu11 I11 Cu9 29.24(5) . . . . ? S1 Cu11 I11 Cu10 146.41(10) 2_556 . . . ? I12 Cu11 I11 Cu10 24.49(4) . . . . ? I9 Cu11 I11 Cu10 -100.99(5) . . . . ? Cu12 Cu11 I11 Cu10 -39.64(5) . . . . ? Cu9 Cu11 I11 Cu10 -68.88(4) . . . . ? S11 Cu9 I11 Cu11 152.85(8) . . . . ? I10 Cu9 I11 Cu11 -93.64(5) . . . . ? I9 Cu9 I11 Cu11 32.70(4) . . . . ? Cu10 Cu9 I11 Cu11 -70.56(4) . . . . ? Cu12 Cu9 I11 Cu11 -28.93(5) . . . . ? S11 Cu9 I11 Cu10 -136.59(8) . . . . ? I10 Cu9 I11 Cu10 -23.08(4) . . . . ? I9 Cu9 I11 Cu10 103.27(5) . . . . ? Cu12 Cu9 I11 Cu10 41.63(5) . . . . ? Cu11 Cu9 I11 Cu10 70.56(4) . . . . ? S12 Cu10 I11 Cu11 -140.94(8) . . . . ? I10 Cu10 I11 Cu11 98.40(5) . . . . ? I12 Cu10 I11 Cu11 -23.23(4) . . . . ? Cu9 Cu10 I11 Cu11 75.48(4) . . . . ? Cu12 Cu10 I11 Cu11 36.63(4) . . . . ? S12 Cu10 I11 Cu9 143.58(8) . . . . ? I10 Cu10 I11 Cu9 22.91(4) . . . . ? I12 Cu10 I11 Cu9 -98.71(5) . . . . ? Cu11 Cu10 I11 Cu9 -75.48(4) . . . . ? Cu12 Cu10 I11 Cu9 -38.85(5) . . . . ? S1 Cu11 I12 Cu12 135.01(8) 2_556 . . . ? I11 Cu11 I12 Cu12 -99.06(6) . . . . ? I9 Cu11 I12 Cu12 23.38(4) . . . . ? Cu10 Cu11 I12 Cu12 -74.50(4) . . . . ? Cu9 Cu11 I12 Cu12 -37.52(4) . . . . ? S1 Cu11 I12 Cu10 -150.50(8) 2_556 . . . ? I11 Cu11 I12 Cu10 -24.56(4) . . . . ? I9 Cu11 I12 Cu10 97.88(5) . . . . ? Cu12 Cu11 I12 Cu10 74.50(4) . . . . ? Cu9 Cu11 I12 Cu10 36.97(4) . . . . ? S9 Cu12 I12 Cu11 -155.38(9) 2_767 . . . ? I9 Cu12 I12 Cu11 -24.29(4) . . . . ? I10 Cu12 I12 Cu11 100.59(5) . . . . ? Cu9 Cu12 I12 Cu11 39.25(5) . . . . ? Cu10 Cu12 I12 Cu11 70.12(4) . . . . ? S9 Cu12 I12 Cu10 134.49(9) 2_767 . . . ? I9 Cu12 I12 Cu10 -94.42(5) . . . . ? I10 Cu12 I12 Cu10 30.46(4) . . . . ? Cu11 Cu12 I12 Cu10 -70.12(4) . . . . ? Cu9 Cu12 I12 Cu10 -30.87(5) . . . . ? S12 Cu10 I12 Cu11 140.10(8) . . . . ? I10 Cu10 I12 Cu11 -102.32(5) . . . . ? I11 Cu10 I12 Cu11 23.18(4) . . . . ? Cu9 Cu10 I12 Cu11 -39.62(5) . . . . ? Cu12 Cu10 I12 Cu11 -71.21(4) . . . . ? S12 Cu10 I12 Cu12 -148.69(8) . . . . ? I10 Cu10 I12 Cu12 -31.11(4) . . . . ? I11 Cu10 I12 Cu12 94.39(5) . . . . ? Cu9 Cu10 I12 Cu12 31.59(5) . . . . ? Cu11 Cu10 I12 Cu12 71.21(4) . . . . ? C4 C3 S1 C2 -99.8(9) . . . . ? C8 C3 S1 C2 84.2(10) . . . . ? C4 C3 S1 Cu11 131.7(8) . . . 2_556 ? C8 C3 S1 Cu11 -44.2(10) . . . 2_556 ? C1 C2 S1 C3 168.3(8) . . . . ? C1 C2 S1 Cu11 -67.9(9) . . . 2_556 ? C7 C6 S2 C9 -173.0(8) . . . . ? C5 C6 S2 C9 11.6(9) . . . . ? C7 C6 S2 Cu3 -51.2(9) . . . . ? C5 C6 S2 Cu3 133.4(7) . . . . ? C10 C9 S2 C6 72.0(10) . . . . ? C10 C9 S2 Cu3 -48.8(10) . . . . ? I3 Cu3 S2 C6 -31.8(3) . . . . ? I4 Cu3 S2 C6 -159.7(3) . . . . ? Cu4 Cu3 S2 C6 -106.5(4) . . . . ? I1 Cu3 S2 C6 85.4(3) . . . . ? Cu1 Cu3 S2 C6 140.0(3) . . . . ? Cu2 Cu3 S2 C6 39.8(4) . . . . ? I3 Cu3 S2 C9 86.9(4) . . . . ? I4 Cu3 S2 C9 -41.0(4) . . . . ? Cu4 Cu3 S2 C9 12.2(4) . . . . ? I1 Cu3 S2 C9 -155.9(4) . . . . ? Cu1 Cu3 S2 C9 -101.3(4) . . . . ? Cu2 Cu3 S2 C9 158.5(4) . . . . ? C15 C14 S3 C12 -138.7(9) . . . . ? C13 C14 S3 C12 45.4(11) . . . . ? C15 C14 S3 Cu2 105.6(8) . . . . ? C13 C14 S3 Cu2 -70.3(11) . . . . ? C11 C12 S3 C14 -177.6(8) . . . . ? C11 C12 S3 Cu2 -63.1(9) . . . . ? I2 Cu2 S3 C14 -43.0(4) . . . . ? I1 Cu2 S3 C14 76.4(4) . . . . ? I3 Cu2 S3 C14 -162.0(3) . . . . ? Cu3 Cu2 S3 C14 140.1(4) . . . . ? Cu4 Cu2 S3 C14 -99.5(4) . . . . ? Cu1 Cu2 S3 C14 16.0(4) . . . . ? I2 Cu2 S3 C12 -152.9(4) . . . . ? I1 Cu2 S3 C12 -33.5(4) . . . . ? I3 Cu2 S3 C12 88.1(4) . . . . ? Cu3 Cu2 S3 C12 30.2(4) . . . . ? Cu4 Cu2 S3 C12 150.5(4) . . . . ? Cu1 Cu2 S3 C12 -93.9(4) . . . . ? C23 C18 S4 C17 93.8(11) . . . . ? C19 C18 S4 C17 -89.4(10) . . . . ? C23 C18 S4 Cu4 -25.4(11) . . . . ? C19 C18 S4 Cu4 151.3(8) . . . . ? C16 C17 S4 C18 -45.5(9) . . . . ? C16 C17 S4 Cu4 76.6(8) . . . . ? I2 Cu4 S4 C18 61.3(4) . . . . ? I4 Cu4 S4 C18 -61.7(4) . . . . ? I3 Cu4 S4 C18 -179.6(4) . . . . ? Cu3 Cu4 S4 C18 -124.8(4) . . . . ? Cu2 Cu4 S4 C18 132.7(4) . . . . ? Cu1 Cu4 S4 C18 -12.7(5) . . . . ? I2 Cu4 S4 C17 -54.6(3) . . . . ? I4 Cu4 S4 C17 -177.6(3) . . . . ? I3 Cu4 S4 C17 64.6(3) . . . . ? Cu3 Cu4 S4 C17 119.3(3) . . . . ? Cu2 Cu4 S4 C17 16.8(4) . . . . ? Cu1 Cu4 S4 C17 -128.6(4) . . . . ? C20 C21 S5 C24 -114.6(8) . . . . ? C22 C21 S5 C24 61.7(9) . . . . ? C20 C21 S5 Cu5 134.2(8) . . . . ? C22 C21 S5 Cu5 -49.5(9) . . . . ? C25 C24 S5 C21 63.3(7) . . . . ? C25 C24 S5 Cu5 -178.3(6) . . . . ? I5 Cu5 S5 C21 59.3(3) . . . . ? I7 Cu5 S5 C21 -71.7(3) . . . . ? Cu6 Cu5 S5 C21 -12.9(4) . . . . ? I8 Cu5 S5 C21 173.6(3) . . . . ? Cu8 Cu5 S5 C21 -133.9(3) . . . . ? Cu7 Cu5 S5 C21 128.4(3) . . . . ? I5 Cu5 S5 C24 -49.1(3) . . . . ? I7 Cu5 S5 C24 179.9(3) . . . . ? Cu6 Cu5 S5 C24 -121.3(3) . . . . ? I8 Cu5 S5 C24 65.3(3) . . . . ? Cu8 Cu5 S5 C24 117.7(3) . . . . ? Cu7 Cu5 S5 C24 20.0(3) . . . . ? C33 C28 S6 C27 85.8(9) . . . . ? C29 C28 S6 C27 -96.8(8) . . . . ? C33 C28 S6 Cu7 -25.0(9) . . . . ? C29 C28 S6 Cu7 152.4(7) . . . . ? C26 C27 S6 C28 176.0(7) . . . . ? C26 C27 S6 Cu7 -68.9(7) . . . . ? I8 Cu7 S6 C28 -44.5(3) . . . . ? I6 Cu7 S6 C28 -164.5(3) . . . . ? I5 Cu7 S6 C28 74.2(3) . . . . ? Cu6 Cu7 S6 C28 139.4(3) . . . . ? Cu8 Cu7 S6 C28 -110.1(3) . . . . ? Cu5 Cu7 S6 C28 22.0(4) . . . . ? I8 Cu7 S6 C27 -151.4(3) . . . . ? I6 Cu7 S6 C27 88.6(3) . . . . ? I5 Cu7 S6 C27 -32.7(3) . . . . ? Cu6 Cu7 S6 C27 32.5(4) . . . . ? Cu8 Cu7 S6 C27 143.0(3) . . . . ? Cu5 Cu7 S6 C27 -84.9(4) . . . . ? C35 C34 S7 C31 -177.3(7) . . . . ? C35 C34 S7 Cu1 68.9(8) . . . 2_756 ? C30 C31 S7 C34 -88.6(9) . . . . ? C32 C31 S7 C34 93.4(8) . . . . ? C30 C31 S7 Cu1 23.3(9) . . . 2_756 ? C32 C31 S7 Cu1 -154.7(7) . . . 2_756 ? C43 C38 S8 C37 -33.3(10) . . . . ? C39 C38 S8 C37 143.6(8) . . . . ? C43 C38 S8 Cu8 84.4(9) . . . . ? C39 C38 S8 Cu8 -98.7(7) . . . . ? C36 C37 S8 C38 -157.1(7) . . . . ? C36 C37 S8 Cu8 85.3(7) . . . . ? I6 Cu8 S8 C38 74.8(4) . . . . ? I8 Cu8 S8 C38 -46.9(4) . . . . ? I7 Cu8 S8 C38 -170.2(3) . . . . ? Cu7 Cu8 S8 C38 17.7(4) . . . . ? Cu5 Cu8 S8 C38 -112.6(4) . . . . ? Cu6 Cu8 S8 C38 127.2(4) . . . . ? I6 Cu8 S8 C37 -172.6(3) . . . . ? I8 Cu8 S8 C37 65.7(3) . . . . ? I7 Cu8 S8 C37 -57.7(3) . . . . ? Cu7 Cu8 S8 C37 130.3(3) . . . . ? Cu5 Cu8 S8 C37 0.0(4) . . . . ? Cu6 Cu8 S8 C37 -120.2(3) . . . . ? C40 C41 S9 C44 -149.7(9) . . . . ? C42 C41 S9 C44 37.8(10) . . . . ? C40 C41 S9 Cu12 -28.3(10) . . . 2_767 ? C42 C41 S9 Cu12 159.2(7) . . . 2_767 ? C45 C44 S9 C41 63.9(9) . . . . ? C45 C44 S9 Cu12 -58.6(9) . . . 2_767 ? C53 C48 S10 C47 -155.6(8) . . . . ? C49 C48 S10 C47 26.1(9) . . . . ? C53 C48 S10 Cu6 92.1(8) . . . . ? C49 C48 S10 Cu6 -86.3(8) . . . . ? C46 C47 S10 C48 -177.2(8) . . . . ? C46 C47 S10 Cu6 -64.8(8) . . . . ? I6 Cu6 S10 C48 -54.1(3) . . . . ? Cu5 Cu6 S10 C48 126.5(3) . . . . ? I7 Cu6 S10 C48 -170.5(3) . . . . ? Cu7 Cu6 S10 C48 10.8(4) . . . . ? I5 Cu6 S10 C48 69.5(3) . . . . ? Cu8 Cu6 S10 C48 -112.2(3) . . . . ? I6 Cu6 S10 C47 -164.3(4) . . . . ? Cu5 Cu6 S10 C47 16.3(4) . . . . ? I7 Cu6 S10 C47 79.3(4) . . . . ? Cu7 Cu6 S10 C47 -99.4(4) . . . . ? I5 Cu6 S10 C47 -40.7(4) . . . . ? Cu8 Cu6 S10 C47 137.6(4) . . . . ? C52 C51 S11 C54 -37.1(10) . . . . ? C50 C51 S11 C54 146.9(8) . . . . ? C52 C51 S11 Cu9 78.3(9) . . . . ? C50 C51 S11 Cu9 -97.7(8) . . . . ? C55 C54 S11 C51 -178.5(7) . . . . ? C55 C54 S11 Cu9 66.3(7) . . . . ? I11 Cu9 S11 C51 58.2(3) . . . . ? I10 Cu9 S11 C51 -63.1(3) . . . . ? I9 Cu9 S11 C51 174.3(3) . . . . ? Cu10 Cu9 S11 C51 -3.8(4) . . . . ? Cu12 Cu9 S11 C51 -118.8(3) . . . . ? Cu11 Cu9 S11 C51 107.0(3) . . . . ? I11 Cu9 S11 C54 170.3(3) . . . . ? I10 Cu9 S11 C54 49.0(3) . . . . ? I9 Cu9 S11 C54 -73.6(3) . . . . ? Cu10 Cu9 S11 C54 108.3(3) . . . . ? Cu12 Cu9 S11 C54 -6.7(4) . . . . ? Cu11 Cu9 S11 C54 -140.9(3) . . . . ? C58 C59 S12 C57 -64.3(11) . . . . ? C60 C59 S12 C57 114.2(9) . . . . ? C58 C59 S12 Cu10 47.8(10) . . . . ? C60 C59 S12 Cu10 -133.6(8) . . . . ? C56 C57 S12 C59 -172.0(9) . . . . ? C56 C57 S12 Cu10 77.5(9) . . . . ? I10 Cu10 S12 C59 -82.7(3) . . . . ? I12 Cu10 S12 C59 33.7(3) . . . . ? I11 Cu10 S12 C59 153.5(3) . . . . ? Cu9 Cu10 S12 C59 -146.7(3) . . . . ? Cu11 Cu10 S12 C59 94.6(4) . . . . ? Cu12 Cu10 S12 C59 -22.0(4) . . . . ? I10 Cu10 S12 C57 23.2(4) . . . . ? I12 Cu10 S12 C57 139.6(4) . . . . ? I11 Cu10 S12 C57 -100.5(4) . . . . ? Cu9 Cu10 S12 C57 -40.8(4) . . . . ? Cu11 Cu10 S12 C57 -159.5(4) . . . . ? Cu12 Cu10 S12 C57 83.9(4) . . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.720 _refine_diff_density_min -1.821 _refine_diff_density_rms 0.195 #===END data_MSF-8 _database_code_depnum_ccdc_archive 'CCDC 785687' #TrackingRef '- MSF-6-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '2(C18 H22 Cu I S2), C2 H3 N, 2(H O0.50)' _chemical_formula_sum 'C38 H49 Cu2 I2 N O S4' _chemical_formula_weight 1044.90 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' 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 24.998(6) _cell_length_b 8.734(2) _cell_length_c 22.402(6) _cell_angle_alpha 90.00 _cell_angle_beta 101.507(2) _cell_angle_gamma 90.00 _cell_volume 4793(2) _cell_formula_units_Z 4 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 4506 _cell_measurement_theta_min 2.470 _cell_measurement_theta_max 25.461 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.19 _exptl_crystal_size_min 0.18 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.448 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2080 _exptl_absorpt_coefficient_mu 2.376 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.6480 _exptl_absorpt_correction_T_max 0.6744 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 12340 _diffrn_reflns_av_R_equivalents 0.0379 _diffrn_reflns_av_sigmaI/netI 0.0580 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4689 _reflns_number_gt 3413 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0482P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 4689 _refine_ls_number_parameters 225 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0701 _refine_ls_R_factor_gt 0.0492 _refine_ls_wR_factor_ref 0.1047 _refine_ls_wR_factor_gt 0.1013 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.081 _refine_ls_shift/su_max 0.000 _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 0.8424(2) -0.0489(6) 0.7858(2) 0.0443(11) Uani 1 1 d . . . C2 C 0.8480(2) 0.0713(6) 0.7468(2) 0.0484(12) Uani 1 1 d . . . H2 H 0.8786 0.1340 0.7558 0.058 Uiso 1 1 calc R . . C3 C 0.8087(2) 0.0997(6) 0.6949(2) 0.0481(12) Uani 1 1 d . . . H3 H 0.8135 0.1805 0.6694 0.058 Uiso 1 1 calc R . . C4 C 0.7615(2) 0.0066(6) 0.6802(2) 0.0425(11) Uani 1 1 d . . . C5 C 0.7570(2) -0.1121(7) 0.7199(2) 0.0539(13) Uani 1 1 d . . . H5 H 0.7263 -0.1746 0.7120 0.065 Uiso 1 1 calc R . . C6 C 0.7978(2) -0.1405(7) 0.7719(2) 0.0569(14) Uani 1 1 d . . . H6 H 0.7941 -0.2230 0.7970 0.068 Uiso 1 1 calc R . . C7 C 0.72025(19) 0.0323(5) 0.6244(2) 0.0408(11) Uani 1 1 d . . . C8 C 0.7348(2) 0.0827(6) 0.5714(2) 0.0448(11) Uani 1 1 d . . . H8 H 0.7714 0.0983 0.5703 0.054 Uiso 1 1 calc R . . C9 C 0.6948(2) 0.1100(6) 0.5198(2) 0.0514(13) Uani 1 1 d . . . H9 H 0.7053 0.1454 0.4847 0.062 Uiso 1 1 calc R . . C10 C 0.6394(2) 0.0863(6) 0.5189(3) 0.0528(13) Uani 1 1 d . . . C11 C 0.6257(2) 0.0362(6) 0.5731(3) 0.0527(13) Uani 1 1 d . . . H11 H 0.5892 0.0198 0.5746 0.063 Uiso 1 1 calc R . . C12 C 0.6647(2) 0.0110(6) 0.6238(2) 0.0490(12) Uani 1 1 d . . . H12 H 0.6542 -0.0214 0.6593 0.059 Uiso 1 1 calc R . . C13 C 0.5965(2) 0.1177(6) 0.4640(3) 0.0560(14) Uani 1 1 d . . . H13A H 0.5611 0.0896 0.4722 0.067 Uiso 1 1 calc R . . H13B H 0.6031 0.0552 0.4304 0.067 Uiso 1 1 calc R . . C14 C 0.5535(2) 0.3302(7) 0.3698(3) 0.070(2) Uani 1 1 d . . . H14A H 0.5444 0.4369 0.3608 0.084 Uiso 1 1 calc R . . H14B H 0.5738 0.2940 0.3399 0.084 Uiso 1 1 calc R . . C15 C 0.5008(3) 0.2390(7) 0.3629(3) 0.0686(18) Uani 1 1 d . . . H15A H 0.5082 0.1330 0.3565 0.103 Uiso 1 1 calc R . . H15B H 0.4749 0.2769 0.3286 0.103 Uiso 1 1 calc R . . H15C H 0.4862 0.2494 0.3991 0.103 Uiso 1 1 calc R . . C16 C 0.6142(2) 0.4209(6) 0.6583(2) 0.0531(14) Uani 1 1 d . . . H16A H 0.5787 0.4263 0.6693 0.064 Uiso 1 1 calc R . . H16B H 0.6189 0.3178 0.6440 0.064 Uiso 1 1 calc R . . C17 C 0.6850(2) 0.5252(7) 0.5840(3) 0.0576(14) Uani 1 1 d . . . H17A H 0.7116 0.5440 0.6211 0.069 Uiso 1 1 calc R . . H17B H 0.6893 0.4210 0.5709 0.069 Uiso 1 1 calc R . . C18 C 0.6927(2) 0.6395(7) 0.5340(3) 0.0599(15) Uani 1 1 d . . . H18A H 0.6582 0.6582 0.5074 0.090 Uiso 1 1 calc R . . H18B H 0.7178 0.5976 0.5110 0.090 Uiso 1 1 calc R . . H18C H 0.7070 0.7340 0.5525 0.090 Uiso 1 1 calc R . . C19 C 0.5000 0.2996(14) 0.7500 0.071(3) Uani 1 2 d S . . C20 C 0.5000 0.1349(11) 0.7500 0.073(3) Uani 1 2 d S . . H20A H 0.4633 0.0983 0.7462 0.109 Uiso 0.50 1 calc PR . . H20B H 0.5218 0.0983 0.7875 0.109 Uiso 0.50 1 calc PR . . H20C H 0.5149 0.0983 0.7164 0.109 Uiso 0.50 1 calc PR . . Cu1 Cu 0.55570(3) 0.45585(7) 0.51115(3) 0.04762(17) Uani 1 1 d . . . I1 I 0.481186(13) 0.28867(4) 0.549238(16) 0.04752(12) Uani 1 1 d . . . N1 N 0.5000 0.4288(9) 0.7500 0.0636(18) Uani 1 2 d S . . O1 O 0.6456(3) 0.9171(9) 0.3289(3) 0.0560(19) Uani 0.50 1 d P . . H1A H 0.6120 0.8983 0.3157 0.084 Uiso 0.50 1 d PR . . H1B H 0.6493 1.0089 0.3417 0.084 Uiso 0.50 1 d PR . . S1 S 0.59549(6) 0.31842(15) 0.44227(6) 0.0510(3) Uani 1 1 d . . . S2 S 0.61619(6) 0.55519(17) 0.59676(6) 0.0521(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 0.046(3) 0.049(3) 0.035(3) 0.008(2) 0.000(2) 0.006(2) C2 0.043(3) 0.057(3) 0.043(3) 0.004(2) 0.005(2) 0.004(2) C3 0.051(3) 0.051(3) 0.038(3) 0.007(2) -0.001(2) -0.007(2) C4 0.050(3) 0.041(3) 0.038(3) -0.003(2) 0.011(2) -0.001(2) C5 0.054(3) 0.062(3) 0.045(3) 0.004(3) 0.008(2) -0.020(3) C6 0.057(3) 0.063(3) 0.047(3) 0.017(3) 0.002(2) -0.007(3) C7 0.044(3) 0.038(2) 0.037(3) 0.0003(19) 0.000(2) 0.0036(19) C8 0.043(3) 0.051(3) 0.042(3) 0.005(2) 0.013(2) 0.004(2) C9 0.060(3) 0.050(3) 0.044(3) 0.013(2) 0.009(2) -0.003(2) C10 0.066(3) 0.038(3) 0.048(3) 0.002(2) -0.004(3) 0.005(2) C11 0.052(3) 0.044(3) 0.060(3) 0.012(3) 0.005(3) 0.004(2) C12 0.044(3) 0.061(3) 0.042(3) 0.003(2) 0.008(2) 0.002(2) C13 0.064(3) 0.051(3) 0.048(3) 0.001(3) -0.002(3) 0.015(3) C14 0.058(3) 0.059(3) 0.078(4) -0.035(3) -0.023(3) 0.022(3) C15 0.064(4) 0.066(4) 0.065(4) 0.015(3) -0.012(3) 0.002(3) C16 0.042(3) 0.058(3) 0.052(3) 0.001(3) -0.006(2) -0.014(2) C17 0.055(3) 0.053(3) 0.062(4) -0.012(3) 0.004(3) -0.011(3) C18 0.052(3) 0.068(4) 0.063(4) -0.001(3) 0.018(3) -0.021(3) C19 0.068(6) 0.088(8) 0.056(6) 0.000 0.007(4) 0.000 C20 0.063(5) 0.071(6) 0.077(6) 0.000 -0.005(5) 0.000 Cu1 0.0433(3) 0.0528(4) 0.0451(4) 0.0023(3) 0.0048(3) -0.0027(3) I1 0.04384(18) 0.0523(2) 0.0449(2) 0.00312(15) 0.00511(13) -0.00279(14) N1 0.066(4) 0.067(5) 0.065(5) 0.000 0.031(4) 0.000 O1 0.072(5) 0.059(5) 0.042(4) -0.018(3) 0.022(4) -0.019(4) S1 0.0601(8) 0.0505(8) 0.0403(7) 0.0023(5) 0.0048(6) -0.0027(6) S2 0.0506(7) 0.0571(8) 0.0465(7) -0.0029(6) 0.0048(6) 0.0002(6) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C6 1.358(7) . ? C1 C2 1.390(7) . ? C1 C16 1.506(6) 4_646 ? C2 C3 1.387(7) . ? C2 H2 0.9300 . ? C3 C4 1.417(7) . ? C3 H3 0.9300 . ? C4 C5 1.385(7) . ? C4 C7 1.472(6) . ? C5 C6 1.408(7) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 C8 1.380(7) . ? C7 C12 1.398(7) . ? C8 C9 1.390(7) . ? C8 H8 0.9300 . ? C9 C10 1.396(8) . ? C9 H9 0.9300 . ? C10 C11 1.396(8) . ? C10 C13 1.488(7) . ? C11 C12 1.359(7) . ? C11 H11 0.9300 . ? C12 H12 0.9300 . ? C13 S1 1.818(6) . ? C13 H13A 0.9700 . ? C13 H13B 0.9700 . ? C14 C15 1.520(9) . ? C14 S1 1.752(6) . ? C14 H14A 0.9700 . ? C14 H14B 0.9700 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C1 1.506(6) 4_656 ? C16 S2 1.819(6) . ? C16 H16A 0.9700 . ? C16 H16B 0.9700 . ? C17 C18 1.541(8) . ? C17 S2 1.817(6) . ? C17 H17A 0.9700 . ? C17 H17B 0.9700 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 N1 1.129(12) . ? C19 C20 1.438(14) . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? Cu1 S1 2.3288(17) . ? Cu1 S2 2.3579(15) . ? Cu1 I1 2.6389(8) . ? Cu1 I1 2.6761(9) 5_666 ? Cu1 Cu1 2.8362(14) 5_666 ? I1 Cu1 2.6761(9) 5_666 ? O1 H1A 0.8501 . ? O1 H1B 0.8499 . ? 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 C6 C1 C2 118.7(5) . . ? C6 C1 C16 120.6(5) . 4_646 ? C2 C1 C16 120.7(5) . 4_646 ? C3 C2 C1 121.4(5) . . ? C3 C2 H2 119.3 . . ? C1 C2 H2 119.3 . . ? C2 C3 C4 120.6(5) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 116.8(5) . . ? C5 C4 C7 121.8(5) . . ? C3 C4 C7 121.3(4) . . ? C4 C5 C6 121.7(5) . . ? C4 C5 H5 119.2 . . ? C6 C5 H5 119.2 . . ? C1 C6 C5 120.8(5) . . ? C1 C6 H6 119.6 . . ? C5 C6 H6 119.6 . . ? C8 C7 C12 117.8(4) . . ? C8 C7 C4 121.3(5) . . ? C12 C7 C4 120.9(5) . . ? C7 C8 C9 120.0(5) . . ? C7 C8 H8 120.0 . . ? C9 C8 H8 120.0 . . ? C8 C9 C10 122.2(5) . . ? C8 C9 H9 118.9 . . ? C10 C9 H9 118.9 . . ? C9 C10 C11 116.7(5) . . ? C9 C10 C13 122.3(5) . . ? C11 C10 C13 121.0(5) . . ? C12 C11 C10 121.1(5) . . ? C12 C11 H11 119.4 . . ? C10 C11 H11 119.4 . . ? C11 C12 C7 122.1(5) . . ? C11 C12 H12 118.9 . . ? C7 C12 H12 118.9 . . ? C10 C13 S1 111.6(4) . . ? C10 C13 H13A 109.3 . . ? S1 C13 H13A 109.3 . . ? C10 C13 H13B 109.3 . . ? S1 C13 H13B 109.3 . . ? H13A C13 H13B 108.0 . . ? C15 C14 S1 114.2(5) . . ? C15 C14 H14A 108.7 . . ? S1 C14 H14A 108.7 . . ? C15 C14 H14B 108.7 . . ? S1 C14 H14B 108.7 . . ? H14A C14 H14B 107.6 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C1 C16 S2 113.2(4) 4_656 . ? C1 C16 H16A 108.9 4_656 . ? S2 C16 H16A 108.9 . . ? C1 C16 H16B 108.9 4_656 . ? S2 C16 H16B 108.9 . . ? H16A C16 H16B 107.8 . . ? C18 C17 S2 106.3(4) . . ? C18 C17 H17A 110.5 . . ? S2 C17 H17A 110.5 . . ? C18 C17 H17B 110.5 . . ? S2 C17 H17B 110.5 . . ? H17A C17 H17B 108.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N1 C19 C20 180.000(9) . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? S1 Cu1 S2 116.05(6) . . ? S1 Cu1 I1 110.57(4) . . ? S2 Cu1 I1 108.67(5) . . ? S1 Cu1 I1 104.15(4) . 5_666 ? S2 Cu1 I1 101.81(5) . 5_666 ? I1 Cu1 I1 115.50(3) . 5_666 ? S1 Cu1 Cu1 123.88(5) . 5_666 ? S2 Cu1 Cu1 119.41(5) . 5_666 ? I1 Cu1 Cu1 58.39(3) . 5_666 ? I1 Cu1 Cu1 57.12(2) 5_666 5_666 ? Cu1 I1 Cu1 64.50(3) . 5_666 ? H1A O1 H1B 109.5 . . ? C14 S1 C13 106.2(3) . . ? C14 S1 Cu1 109.1(2) . . ? C13 S1 Cu1 107.7(2) . . ? C17 S2 C16 101.3(3) . . ? C17 S2 Cu1 107.01(19) . . ? C16 S2 Cu1 105.64(16) . . ? 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 C6 C1 C2 C3 0.7(9) . . . . ? C16 C1 C2 C3 179.3(5) 4_646 . . . ? C1 C2 C3 C4 0.3(8) . . . . ? C2 C3 C4 C5 -0.2(8) . . . . ? C2 C3 C4 C7 -178.2(5) . . . . ? C3 C4 C5 C6 -0.8(8) . . . . ? C7 C4 C5 C6 177.1(5) . . . . ? C2 C1 C6 C5 -1.7(9) . . . . ? C16 C1 C6 C5 179.6(5) 4_646 . . . ? C4 C5 C6 C1 1.9(9) . . . . ? C5 C4 C7 C8 -143.7(5) . . . . ? C3 C4 C7 C8 34.1(7) . . . . ? C5 C4 C7 C12 38.3(7) . . . . ? C3 C4 C7 C12 -143.8(5) . . . . ? C12 C7 C8 C9 -0.2(7) . . . . ? C4 C7 C8 C9 -178.2(5) . . . . ? C7 C8 C9 C10 -0.9(8) . . . . ? C8 C9 C10 C11 1.3(8) . . . . ? C8 C9 C10 C13 179.1(5) . . . . ? C9 C10 C11 C12 -0.5(8) . . . . ? C13 C10 C11 C12 -178.4(5) . . . . ? C10 C11 C12 C7 -0.6(8) . . . . ? C8 C7 C12 C11 0.9(8) . . . . ? C4 C7 C12 C11 178.9(5) . . . . ? C9 C10 C13 S1 -61.5(6) . . . . ? C11 C10 C13 S1 116.2(5) . . . . ? S1 Cu1 I1 Cu1 -117.92(5) . . . 5_666 ? S2 Cu1 I1 Cu1 113.62(5) . . . 5_666 ? I1 Cu1 I1 Cu1 0.0 5_666 . . 5_666 ? C15 C14 S1 C13 44.3(5) . . . . ? C15 C14 S1 Cu1 -71.6(5) . . . . ? C10 C13 S1 C14 168.4(5) . . . . ? C10 C13 S1 Cu1 -74.8(5) . . . . ? S2 Cu1 S1 C14 -153.1(3) . . . . ? I1 Cu1 S1 C14 82.6(3) . . . . ? I1 Cu1 S1 C14 -42.1(3) 5_666 . . . ? Cu1 Cu1 S1 C14 17.6(3) 5_666 . . . ? S2 Cu1 S1 C13 92.07(19) . . . . ? I1 Cu1 S1 C13 -32.27(19) . . . . ? I1 Cu1 S1 C13 -156.94(19) 5_666 . . . ? Cu1 Cu1 S1 C13 -97.29(19) 5_666 . . . ? C18 C17 S2 C16 -177.5(4) . . . . ? C18 C17 S2 Cu1 72.1(4) . . . . ? C1 C16 S2 C17 58.8(5) 4_656 . . . ? C1 C16 S2 Cu1 170.3(4) 4_656 . . . ? S1 Cu1 S2 C17 8.6(2) . . . . ? I1 Cu1 S2 C17 133.9(2) . . . . ? I1 Cu1 S2 C17 -103.7(2) 5_666 . . . ? Cu1 Cu1 S2 C17 -162.5(2) 5_666 . . . ? S1 Cu1 S2 C16 -98.7(2) . . . . ? I1 Cu1 S2 C16 26.6(2) . . . . ? I1 Cu1 S2 C16 148.9(2) 5_666 . . . ? Cu1 Cu1 S2 C16 90.2(2) 5_666 . . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.870 _refine_diff_density_min -0.987 _refine_diff_density_rms 0.095 #===END data_MSF-9 _database_code_depnum_ccdc_archive 'CCDC 785688' #TrackingRef '- MSF-6-9.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '(C27 H35 Cu4 I4 O S3),2(H2 O)' _chemical_formula_sum 'C27 H35 Cu4 I4 O S3' _chemical_formula_weight 1269.60 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3 c' _symmetry_space_group_name_Hall '-R 3 2"c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z+1/2' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z-1/2' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' _cell_length_a 16.6650(5) _cell_length_b 16.6650(5) _cell_length_c 57.781(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 13897(2) _cell_formula_units_Z 12 _cell_measurement_temperature 291(2) _cell_measurement_reflns_used 1791 _cell_measurement_theta_min 2.444 _cell_measurement_theta_max 13.816 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.28 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.22 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.769 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 6972 _exptl_absorpt_coefficient_mu 4.628 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.3573 _exptl_absorpt_correction_T_max 0.4291 _exptl_absorpt_process_details 'SADABS; Bruker, 2000' _exptl_special_details ; ? ; _diffrn_ambient_temperature 291(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker Smart Apex CCD' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 24250 _diffrn_reflns_av_R_equivalents 0.0929 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -69 _diffrn_reflns_limit_l_max 70 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 26.00 _reflns_number_total 3050 _reflns_number_gt 2101 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'SMART (Bruker, 2000)' _computing_cell_refinement SMART _computing_data_reduction 'SAINT (Bruker, 2000)' _computing_structure_solution 'SHELXTL (Bruker, 2000)' _computing_structure_refinement SHELXTL _computing_molecular_graphics SHELXTL _computing_publication_material SHELXTL _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0681P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3050 _refine_ls_number_parameters 117 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0775 _refine_ls_R_factor_gt 0.0481 _refine_ls_wR_factor_ref 0.1226 _refine_ls_wR_factor_gt 0.1161 _refine_ls_goodness_of_fit_ref 1.005 _refine_ls_restrained_S_all 1.005 _refine_ls_shift/su_max 0.000 _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 1.0183(6) 0.3157(5) 0.02568(11) 0.051(2) Uani 1 1 d . . . C2 C 1.0683(6) 0.4043(6) 0.03437(12) 0.0509(18) Uani 1 1 d . . . H2 H 1.1050 0.4165 0.0475 0.061 Uiso 1 1 calc R . . C3 C 1.0629(6) 0.4758(5) 0.02299(13) 0.0454(17) Uani 1 1 d . . . H3 H 1.1037 0.5366 0.0275 0.054 Uiso 1 1 calc R . . C4 C 1.0026(5) 0.4618(5) 0.00617(12) 0.0456(17) Uani 1 1 d . . . C5 C 0.9515(6) 0.3729(6) -0.00153(12) 0.0509(18) Uani 1 1 d . . . H5 H 0.9113 0.3605 -0.0139 0.061 Uiso 1 1 calc R . . C6 C 0.9573(5) 0.3013(5) 0.00829(13) 0.0477(18) Uani 1 1 d . . . H6 H 0.9186 0.2413 0.0030 0.057 Uiso 1 1 calc R . . C7 C 1.0273(6) 0.2420(6) 0.03681(13) 0.055(2) Uani 1 1 d . . . H7A H 1.0882 0.2675 0.0438 0.067 Uiso 1 1 calc R . . H7B H 1.0206 0.1964 0.0254 0.067 Uiso 1 1 calc R . . C8 C 0.7943(5) 0.1242(5) 0.04976(17) 0.057(2) Uani 1 1 d . . . H8A H 0.7961 0.1360 0.0333 0.068 Uiso 1 1 calc R . . H8B H 0.7654 0.0576 0.0517 0.068 Uiso 1 1 calc R . . C9 C 0.7320(6) 0.1527(6) 0.06025(12) 0.0509(19) Uani 1 1 d . . . H9A H 0.7364 0.1518 0.0768 0.076 Uiso 1 1 calc R . . H9B H 0.6694 0.1106 0.0556 0.076 Uiso 1 1 calc R . . H9C H 0.7495 0.2142 0.0552 0.076 Uiso 1 1 calc R . . Cu1 Cu 0.96296(7) 0.07139(7) 0.073513(17) 0.0532(2) Uani 1 1 d . . . Cu2 Cu 1.0000 0.0000 0.11179(3) 0.0510(4) Uani 1 3 d S . . I1 I 0.82681(3) -0.05294(3) 0.098328(8) 0.04707(17) Uani 1 1 d . . . I2 I 1.0000 0.0000 0.035719(15) 0.0532(2) Uani 1 3 d S . . O1W O 1.0000 0.0000 0.14978(15) 0.061(3) Uani 1 3 d S . . H1WA H 1.0187 -0.0359 0.1547 0.074 Uiso 0.33 1 d PR . . H1WB H 1.0359 0.0546 0.1547 0.074 Uiso 0.33 1 d PR . . S1 S 0.93050(14) 0.18179(14) 0.06096(4) 0.0530(5) 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 0.054(4) 0.046(4) 0.029(3) 0.024(3) 0.012(3) 0.006(4) C2 0.051(4) 0.066(5) 0.037(4) 0.007(3) -0.003(3) 0.030(4) C3 0.059(4) 0.034(4) 0.056(4) 0.000(3) 0.006(4) 0.032(3) C4 0.038(4) 0.045(4) 0.043(4) 0.013(3) 0.013(3) 0.012(3) C5 0.051(4) 0.066(5) 0.037(4) 0.007(3) -0.003(3) 0.030(4) C6 0.033(4) 0.037(4) 0.062(5) 0.007(3) -0.008(3) 0.009(3) C7 0.057(5) 0.049(4) 0.035(4) 0.006(3) -0.004(3) 0.007(4) C8 0.039(4) 0.039(4) 0.086(6) -0.029(4) -0.010(4) 0.015(3) C9 0.051(4) 0.066(5) 0.037(4) 0.007(3) -0.003(3) 0.030(4) Cu1 0.0545(5) 0.0458(5) 0.0478(4) 0.0040(4) -0.0048(4) 0.0164(4) Cu2 0.0547(6) 0.0547(6) 0.0435(9) 0.000 0.000 0.0274(3) I1 0.0539(3) 0.0456(3) 0.0443(3) 0.00001(19) 0.0003(2) 0.0269(2) I2 0.0545(5) 0.0458(5) 0.0478(4) 0.0040(4) -0.0048(4) 0.0164(4) O1W 0.078(4) 0.078(4) 0.028(4) 0.000 0.000 0.039(2) S1 0.0529(11) 0.0437(11) 0.0543(11) 0.0051(8) -0.0017(9) 0.0181(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 C6 1.363(10) . ? C1 C2 1.377(12) . ? C1 C7 1.460(12) . ? C2 C3 1.405(10) . ? C2 H2 0.9300 . ? C3 C4 1.331(11) . ? C3 H3 0.9300 . ? C4 C5 1.361(11) . ? C4 C4 1.500(15) 19_765 ? C5 C6 1.367(11) . ? C5 H5 0.9300 . ? C6 H6 0.9300 . ? C7 S1 1.984(8) . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C9 1.470(11) . ? C8 S1 2.077(8) . ? C8 H8A 0.9700 . ? C8 H8B 0.9700 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? Cu1 S1 2.280(2) . ? Cu1 I1 2.6069(11) . ? Cu1 I2 2.7018(13) . ? Cu1 I1 2.7125(11) 3_765 ? Cu1 Cu2 2.7246(16) . ? Cu1 Cu1 2.7555(19) 3_765 ? Cu1 Cu1 2.7555(19) 2_645 ? Cu2 O1W 2.195(9) . ? Cu2 I1 2.6772(7) 2_645 ? Cu2 I1 2.6772(7) . ? Cu2 I1 2.6772(7) 3_765 ? Cu2 Cu1 2.7246(16) 2_645 ? Cu2 Cu1 2.7245(16) 3_765 ? I1 Cu1 2.7125(11) 2_645 ? I2 Cu1 2.7018(13) 3_765 ? I2 Cu1 2.7018(13) 2_645 ? O1W H1WA 0.8501 . ? O1W H1WB 0.8501 . ? 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 C6 C1 C2 117.1(7) . . ? C6 C1 C7 124.0(7) . . ? C2 C1 C7 118.7(7) . . ? C1 C2 C3 118.5(7) . . ? C1 C2 H2 120.7 . . ? C3 C2 H2 120.7 . . ? C4 C3 C2 123.8(7) . . ? C4 C3 H3 118.1 . . ? C2 C3 H3 118.1 . . ? C3 C4 C5 115.9(7) . . ? C3 C4 C4 123.8(9) . 19_765 ? C5 C4 C4 119.9(9) . 19_765 ? C4 C5 C6 122.3(7) . . ? C4 C5 H5 118.8 . . ? C6 C5 H5 118.8 . . ? C1 C6 C5 121.6(7) . . ? C1 C6 H6 119.2 . . ? C5 C6 H6 119.2 . . ? C1 C7 S1 109.6(6) . . ? C1 C7 H7A 109.8 . . ? S1 C7 H7A 109.8 . . ? C1 C7 H7B 109.8 . . ? S1 C7 H7B 109.8 . . ? H7A C7 H7B 108.2 . . ? C9 C8 S1 120.5(5) . . ? C9 C8 H8A 107.2 . . ? S1 C8 H8A 107.2 . . ? C9 C8 H8B 107.2 . . ? S1 C8 H8B 107.2 . . ? H8A C8 H8B 106.8 . . ? C8 C9 H9A 109.5 . . ? C8 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C8 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? S1 Cu1 I1 110.67(7) . . ? S1 Cu1 I2 107.26(7) . . ? I1 Cu1 I2 113.22(4) . . ? S1 Cu1 I1 102.04(6) . 3_765 ? I1 Cu1 I1 113.03(4) . 3_765 ? I2 Cu1 I1 109.91(4) . 3_765 ? S1 Cu1 Cu2 143.87(7) . . ? I1 Cu1 Cu2 60.24(2) . . ? I2 Cu1 Cu2 108.20(4) . . ? I1 Cu1 Cu2 59.00(2) 3_765 . ? S1 Cu1 Cu1 139.11(8) . 3_765 ? I1 Cu1 Cu1 109.96(3) . 3_765 ? I2 Cu1 Cu1 59.34(2) . 3_765 ? I1 Cu1 Cu1 56.94(4) 3_765 3_765 ? Cu2 Cu1 Cu1 59.62(2) . 3_765 ? S1 Cu1 Cu1 150.86(7) . 2_645 ? I1 Cu1 Cu1 60.70(4) . 2_645 ? I2 Cu1 Cu1 59.34(2) . 2_645 ? I1 Cu1 Cu1 106.89(4) 3_765 2_645 ? Cu2 Cu1 Cu1 59.62(2) . 2_645 ? Cu1 Cu1 Cu1 60.000(1) 3_765 2_645 ? O1W Cu2 I1 106.89(3) . 2_645 ? O1W Cu2 I1 106.89(3) . . ? I1 Cu2 I1 111.92(3) 2_645 . ? O1W Cu2 I1 106.89(3) . 3_765 ? I1 Cu2 I1 111.92(3) 2_645 3_765 ? I1 Cu2 I1 111.92(3) . 3_765 ? O1W Cu2 Cu1 144.27(3) . 2_645 ? I1 Cu2 Cu1 57.70(3) 2_645 2_645 ? I1 Cu2 Cu1 60.28(3) . 2_645 ? I1 Cu2 Cu1 108.80(6) 3_765 2_645 ? O1W Cu2 Cu1 144.27(3) . 3_765 ? I1 Cu2 Cu1 60.28(3) 2_645 3_765 ? I1 Cu2 Cu1 108.80(6) . 3_765 ? I1 Cu2 Cu1 57.70(3) 3_765 3_765 ? Cu1 Cu2 Cu1 60.75(5) 2_645 3_765 ? O1W Cu2 Cu1 144.27(3) . . ? I1 Cu2 Cu1 108.80(6) 2_645 . ? I1 Cu2 Cu1 57.70(3) . . ? I1 Cu2 Cu1 60.28(3) 3_765 . ? Cu1 Cu2 Cu1 60.75(5) 2_645 . ? Cu1 Cu2 Cu1 60.75(5) 3_765 . ? Cu1 I1 Cu2 62.06(4) . . ? Cu1 I1 Cu1 62.36(5) . 2_645 ? Cu2 I1 Cu1 60.73(3) . 2_645 ? Cu1 I2 Cu1 61.32(4) . 3_765 ? Cu1 I2 Cu1 61.32(4) . 2_645 ? Cu1 I2 Cu1 61.32(4) 3_765 2_645 ? Cu2 O1W H1WA 109.5 . . ? Cu2 O1W H1WB 109.5 . . ? H1WA O1W H1WB 109.4 . . ? C7 S1 C8 116.0(4) . . ? C7 S1 Cu1 99.8(3) . . ? C8 S1 Cu1 111.8(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 C6 C1 C2 C3 -8.2(11) . . . . ? C7 C1 C2 C3 177.1(7) . . . . ? C1 C2 C3 C4 9.6(12) . . . . ? C2 C3 C4 C5 -7.1(11) . . . . ? C2 C3 C4 C4 -179.3(8) . . . 19_765 ? C3 C4 C5 C6 3.9(11) . . . . ? C4 C4 C5 C6 176.5(8) 19_765 . . . ? C2 C1 C6 C5 5.6(11) . . . . ? C7 C1 C6 C5 179.9(8) . . . . ? C4 C5 C6 C1 -3.4(12) . . . . ? C6 C1 C7 S1 -82.3(8) . . . . ? C2 C1 C7 S1 92.0(8) . . . . ? S1 Cu1 Cu2 O1W 11.49(13) . . . . ? I1 Cu1 Cu2 O1W -73.14(4) . . . . ? I2 Cu1 Cu2 O1W 180.0 . . . . ? I1 Cu1 Cu2 O1W 77.25(4) 3_765 . . . ? Cu1 Cu1 Cu2 O1W 144.580(10) 3_765 . . . ? Cu1 Cu1 Cu2 O1W -144.580(10) 2_645 . . . ? S1 Cu1 Cu2 I1 -170.82(11) . . . 2_645 ? I1 Cu1 Cu2 I1 104.555(19) . . . 2_645 ? I2 Cu1 Cu2 I1 -2.31(4) . . . 2_645 ? I1 Cu1 Cu2 I1 -105.05(2) 3_765 . . 2_645 ? Cu1 Cu1 Cu2 I1 -37.73(4) 3_765 . . 2_645 ? Cu1 Cu1 Cu2 I1 33.11(4) 2_645 . . 2_645 ? S1 Cu1 Cu2 I1 84.63(11) . . . . ? I2 Cu1 Cu2 I1 -106.86(4) . . . . ? I1 Cu1 Cu2 I1 150.39(4) 3_765 . . . ? Cu1 Cu1 Cu2 I1 -142.28(4) 3_765 . . . ? Cu1 Cu1 Cu2 I1 -71.44(4) 2_645 . . . ? S1 Cu1 Cu2 I1 -65.76(11) . . . 3_765 ? I1 Cu1 Cu2 I1 -150.39(4) . . . 3_765 ? I2 Cu1 Cu2 I1 102.75(4) . . . 3_765 ? Cu1 Cu1 Cu2 I1 67.33(4) 3_765 . . 3_765 ? Cu1 Cu1 Cu2 I1 138.17(4) 2_645 . . 3_765 ? S1 Cu1 Cu2 Cu1 156.07(13) . . . 2_645 ? I1 Cu1 Cu2 Cu1 71.44(4) . . . 2_645 ? I2 Cu1 Cu2 Cu1 -35.420(10) . . . 2_645 ? I1 Cu1 Cu2 Cu1 -138.17(4) 3_765 . . 2_645 ? Cu1 Cu1 Cu2 Cu1 -70.84(2) 3_765 . . 2_645 ? S1 Cu1 Cu2 Cu1 -133.09(13) . . . 3_765 ? I1 Cu1 Cu2 Cu1 142.28(4) . . . 3_765 ? I2 Cu1 Cu2 Cu1 35.420(10) . . . 3_765 ? I1 Cu1 Cu2 Cu1 -67.33(4) 3_765 . . 3_765 ? Cu1 Cu1 Cu2 Cu1 70.84(2) 2_645 . . 3_765 ? S1 Cu1 I1 Cu2 -141.13(7) . . . . ? I2 Cu1 I1 Cu2 98.41(5) . . . . ? I1 Cu1 I1 Cu2 -27.40(3) 3_765 . . . ? Cu1 Cu1 I1 Cu2 34.16(3) 3_765 . . . ? Cu1 Cu1 I1 Cu2 69.69(3) 2_645 . . . ? S1 Cu1 I1 Cu1 149.17(7) . . . 2_645 ? I2 Cu1 I1 Cu1 28.72(4) . . . 2_645 ? I1 Cu1 I1 Cu1 -97.09(4) 3_765 . . 2_645 ? Cu2 Cu1 I1 Cu1 -69.69(3) . . . 2_645 ? Cu1 Cu1 I1 Cu1 -35.53(2) 3_765 . . 2_645 ? O1W Cu2 I1 Cu1 144.27(3) . . . . ? I1 Cu2 I1 Cu1 -99.01(6) 2_645 . . . ? I1 Cu2 I1 Cu1 27.55(5) 3_765 . . . ? Cu1 Cu2 I1 Cu1 -72.26(6) 2_645 . . . ? Cu1 Cu2 I1 Cu1 -34.33(4) 3_765 . . . ? O1W Cu2 I1 Cu1 -143.47(3) . . . 2_645 ? I1 Cu2 I1 Cu1 -26.75(5) 2_645 . . 2_645 ? I1 Cu2 I1 Cu1 99.81(6) 3_765 . . 2_645 ? Cu1 Cu2 I1 Cu1 37.93(4) 3_765 . . 2_645 ? Cu1 Cu2 I1 Cu1 72.26(6) . . . 2_645 ? S1 Cu1 I2 Cu1 137.40(8) . . . 3_765 ? I1 Cu1 I2 Cu1 -100.23(3) . . . 3_765 ? I1 Cu1 I2 Cu1 27.23(4) 3_765 . . 3_765 ? Cu2 Cu1 I2 Cu1 -35.539(8) . . . 3_765 ? Cu1 Cu1 I2 Cu1 -71.077(17) 2_645 . . 3_765 ? S1 Cu1 I2 Cu1 -151.53(8) . . . 2_645 ? I1 Cu1 I2 Cu1 -29.15(4) . . . 2_645 ? I1 Cu1 I2 Cu1 98.31(3) 3_765 . . 2_645 ? Cu2 Cu1 I2 Cu1 35.539(8) . . . 2_645 ? Cu1 Cu1 I2 Cu1 71.077(17) 3_765 . . 2_645 ? C1 C7 S1 C8 58.3(6) . . . . ? C1 C7 S1 Cu1 178.6(5) . . . . ? C9 C8 S1 C7 -123.8(7) . . . . ? C9 C8 S1 Cu1 122.6(7) . . . . ? I1 Cu1 S1 C7 -165.6(2) . . . . ? I2 Cu1 S1 C7 -41.6(3) . . . . ? I1 Cu1 S1 C7 73.9(2) 3_765 . . . ? Cu2 Cu1 S1 C7 127.0(3) . . . . ? Cu1 Cu1 S1 C7 21.2(3) 3_765 . . . ? Cu1 Cu1 S1 C7 -99.0(3) 2_645 . . . ? I1 Cu1 S1 C8 -42.2(3) . . . . ? I2 Cu1 S1 C8 81.7(3) . . . . ? I1 Cu1 S1 C8 -162.8(3) 3_765 . . . ? Cu2 Cu1 S1 C8 -109.7(3) . . . . ? Cu1 Cu1 S1 C8 144.5(3) 3_765 . . . ? Cu1 Cu1 S1 C8 24.3(3) 2_645 . . . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.748 _refine_diff_density_min -1.118 _refine_diff_density_rms 0.144