Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2002 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Liu, C. W.' 'Hung, Chiu-Mine' 'Keng, Tai-Chiun' 'Wang, Ju-Chung' _publ_contact_author_name 'Prof C W Liu' _publ_contact_author_address ; Department of Chemistry Chung Yuan Christian University Chung-Li TAIWAN ; _publ_contact_author_email 'CHENWEI@MBOX.CYCU.EDU.TW' _publ_section_title ; Characterizations of Cu11(mu9-Se)(mu-I)3[Se2P(OR)2]6(R=Pr, Pri) by X-ray diffraction and multinuclear NMR ; data_cu8l61m _database_code_CSD 182802 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H84 Cu8 O12 P6 Se13' _chemical_formula_weight 2429.65 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' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' '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' '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' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-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' '-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' _cell_length_a 22.7362(8) _cell_length_b 22.7362(8) _cell_length_c 12.3205(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 5515.6(4) _cell_formula_units_Z 3 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description URREGULAR _exptl_crystal_colour yellow _exptl_crystal_size_max 0.35 _exptl_crystal_size_mid 0.40 _exptl_crystal_size_min 0.54 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.194 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3480 _exptl_absorpt_coefficient_mu 8.876 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.4118 _exptl_absorpt_correction_T_max 0.9145 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _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 5191 _diffrn_reflns_av_R_equivalents 0.0363 _diffrn_reflns_av_sigmaI/netI 0.0294 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 2.65 _diffrn_reflns_theta_max 25.02 _reflns_number_total 2121 _reflns_number_gt 1743 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0678P)^2^+48.1871P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2121 _refine_ls_number_parameters 84 _refine_ls_number_restraints 5 _refine_ls_R_factor_all 0.0702 _refine_ls_R_factor_gt 0.0589 _refine_ls_wR_factor_ref 0.1625 _refine_ls_wR_factor_gt 0.1532 _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_restrained_S_all 1.114 _refine_ls_shift/su_max 0.006 _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 Se01 Se 0.0000 0.0000 0.0000 0.0701(5) Uani 1 6 d S . . Se1 Se -0.19233(5) -0.09569(6) 0.06851(10) 0.1011(4) Uani 1 1 d . . . Se2 Se -0.07108(6) 0.05004(6) 0.24676(9) 0.1013(4) Uani 1 1 d . . . Cu1 Cu -0.09378(6) -0.11262(6) 0.06834(10) 0.0910(4) Uani 1 1 d . . . Cu2 Cu 0.0000 0.0000 0.20325(17) 0.0907(6) Uani 1 3 d S . . P1 P -0.17247(16) -0.02744(18) 0.2018(3) 0.1113(9) Uani 1 1 d . . . O1 O -0.2185(6) 0.0070(7) 0.1713(12) 0.193(5) Uani 1 1 d D . . O2 O -0.2125(6) -0.0676(8) 0.3038(9) 0.203(6) Uani 1 1 d . . . C1 C -0.2305(19) 0.0527(16) 0.206(3) 0.310(16) Uiso 1 1 d D . . H1A H -0.1868 0.0880 0.2321 0.372 Uiso 1 1 calc R . . H1B H -0.2578 0.0327 0.2701 0.372 Uiso 1 1 calc R . . C2 C -0.2619(15) 0.0924(15) 0.154(3) 0.272(13) Uiso 1 1 d D . . H2A H -0.2636 0.1246 0.2039 0.327 Uiso 1 1 calc R . . H2B H -0.2396 0.1150 0.0872 0.327 Uiso 1 1 calc R . . C3 C -0.3217(17) 0.0383(17) 0.138(3) 0.328(19) Uiso 1 1 d D . . H3A H -0.3510 0.0514 0.1025 0.492 Uiso 1 1 calc R . . H3B H -0.3411 0.0175 0.2065 0.492 Uiso 1 1 calc R . . H3C H -0.3166 0.0066 0.0932 0.492 Uiso 1 1 calc R . . C4 C -0.1942(12) -0.1033(13) 0.371(2) 0.214(10) Uiso 1 1 d D . . H4A H -0.1561 -0.0715 0.4147 0.257 Uiso 1 1 calc R . . H4B H -0.1788 -0.1284 0.3267 0.257 Uiso 1 1 calc R . . C5 C -0.2534(12) -0.1560(12) 0.4504(19) 0.219(9) Uiso 1 1 d D . . H5A H -0.2925 -0.1888 0.4092 0.263 Uiso 1 1 calc R . . H5B H -0.2374 -0.1800 0.4955 0.263 Uiso 1 1 calc R . . C6 C -0.2688(13) -0.1171(12) 0.510(2) 0.238(10) Uiso 1 1 d D . . H6A H -0.3071 -0.1452 0.5554 0.356 Uiso 1 1 calc R . . H6B H -0.2798 -0.0901 0.4635 0.356 Uiso 1 1 calc R . . H6C H -0.2307 -0.0878 0.5548 0.356 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se01 0.0678(7) 0.0678(7) 0.0747(11) 0.000 0.000 0.0339(3) Se1 0.0694(6) 0.1027(7) 0.1186(9) 0.0027(6) 0.0075(5) 0.0337(5) Se2 0.1079(8) 0.1093(8) 0.0926(7) -0.0121(5) 0.0109(5) 0.0588(6) Cu1 0.0855(7) 0.0825(7) 0.0991(8) 0.0038(6) 0.0034(6) 0.0375(6) Cu2 0.0943(8) 0.0943(8) 0.0835(12) 0.000 0.000 0.0472(4) P1 0.0972(19) 0.130(2) 0.109(2) 0.0078(17) 0.0286(16) 0.0585(18) O1 0.149(8) 0.207(12) 0.255(14) -0.066(10) 0.012(9) 0.114(9) O2 0.150(9) 0.250(14) 0.129(8) 0.026(9) 0.048(7) 0.039(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 Se01 Cu2 2.504(2) 10 ? Se01 Cu2 2.504(2) . ? Se01 Cu1 2.5203(11) 2 ? Se01 Cu1 2.5203(11) 12 ? Se01 Cu1 2.5203(11) . ? Se01 Cu1 2.5203(11) 10 ? Se01 Cu1 2.5203(11) 11 ? Se01 Cu1 2.5203(11) 3 ? Se1 P1 2.146(4) . ? Se1 Cu1 2.4522(16) 11 ? Se1 Cu1 2.4557(16) . ? Se2 P1 2.160(4) . ? Se2 Cu2 2.4560(11) . ? Se2 Cu1 2.4599(16) 3 ? Cu1 Se1 2.4522(16) 12 ? Cu1 Se2 2.4599(16) 2 ? Cu1 Cu2 2.8993(17) . ? Cu1 Cu1 2.9118(17) 12 ? Cu1 Cu1 2.9118(17) 11 ? Cu2 Se2 2.4560(11) 2 ? Cu2 Se2 2.4560(12) 3 ? Cu2 Cu1 2.8993(17) 2 ? Cu2 Cu1 2.8993(17) 3 ? P1 O2 1.553(11) . ? P1 O1 1.633(13) . ? O1 C1 1.27(2) . ? O2 C4 1.36(2) . ? C1 C2 1.54(2) . ? C2 C3 1.31(2) . ? C4 C5 1.61(2) . ? C5 C6 1.32(2) . ? 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 Cu2 Se01 Cu2 180.0 10 . ? Cu2 Se01 Cu1 109.52(3) 10 2 ? Cu2 Se01 Cu1 70.48(3) . 2 ? Cu2 Se01 Cu1 70.48(3) 10 12 ? Cu2 Se01 Cu1 109.52(3) . 12 ? Cu1 Se01 Cu1 70.57(3) 2 12 ? Cu2 Se01 Cu1 109.52(3) 10 . ? Cu2 Se01 Cu1 70.48(3) . . ? Cu1 Se01 Cu1 109.43(3) 2 . ? Cu1 Se01 Cu1 70.57(3) 12 . ? Cu2 Se01 Cu1 70.48(3) 10 10 ? Cu2 Se01 Cu1 109.52(3) . 10 ? Cu1 Se01 Cu1 70.57(3) 2 10 ? Cu1 Se01 Cu1 109.43(3) 12 10 ? Cu1 Se01 Cu1 180.00(7) . 10 ? Cu2 Se01 Cu1 70.48(3) 10 11 ? Cu2 Se01 Cu1 109.52(3) . 11 ? Cu1 Se01 Cu1 180.00(7) 2 11 ? Cu1 Se01 Cu1 109.43(3) 12 11 ? Cu1 Se01 Cu1 70.57(3) . 11 ? Cu1 Se01 Cu1 109.43(3) 10 11 ? Cu2 Se01 Cu1 109.52(3) 10 3 ? Cu2 Se01 Cu1 70.48(3) . 3 ? Cu1 Se01 Cu1 109.43(3) 2 3 ? Cu1 Se01 Cu1 180.00(4) 12 3 ? Cu1 Se01 Cu1 109.43(3) . 3 ? Cu1 Se01 Cu1 70.57(3) 10 3 ? Cu1 Se01 Cu1 70.57(3) 11 3 ? P1 Se1 Cu1 101.39(10) . 11 ? P1 Se1 Cu1 103.62(10) . . ? Cu1 Se1 Cu1 72.78(5) 11 . ? P1 Se2 Cu2 104.33(10) . . ? P1 Se2 Cu1 101.72(10) . 3 ? Cu2 Se2 Cu1 72.28(6) . 3 ? Se1 Cu1 Se1 115.30(5) 12 . ? Se1 Cu1 Se2 114.75(6) 12 2 ? Se1 Cu1 Se2 116.61(6) . 2 ? Se1 Cu1 Se01 102.56(5) 12 . ? Se1 Cu1 Se01 102.46(5) . . ? Se2 Cu1 Se01 102.03(5) 2 . ? Se1 Cu1 Cu2 141.52(6) 12 . ? Se1 Cu1 Cu2 100.77(5) . . ? Se2 Cu1 Cu2 53.80(4) 2 . ? Se01 Cu1 Cu2 54.50(4) . . ? Se1 Cu1 Cu1 53.66(5) 12 12 ? Se1 Cu1 Cu1 141.40(7) . 12 ? Se2 Cu1 Cu1 99.67(5) 2 12 ? Se01 Cu1 Cu1 54.713(14) . 12 ? Cu2 Cu1 Cu1 89.85(3) . 12 ? Se1 Cu1 Cu1 100.62(7) 12 11 ? Se1 Cu1 Cu1 53.55(4) . 11 ? Se2 Cu1 Cu1 141.96(6) 2 11 ? Se01 Cu1 Cu1 54.713(14) . 11 ? Cu2 Cu1 Cu1 89.85(3) . 11 ? Cu1 Cu1 Cu1 89.91(6) 12 11 ? Se2 Cu2 Se2 115.37(4) 2 3 ? Se2 Cu2 Se2 115.37(4) 2 . ? Se2 Cu2 Se2 115.37(4) 3 . ? Se2 Cu2 Se01 102.61(5) 2 . ? Se2 Cu2 Se01 102.61(5) 3 . ? Se2 Cu2 Se01 102.61(5) . . ? Se2 Cu2 Cu1 53.92(4) 2 . ? Se2 Cu2 Cu1 142.54(6) 3 . ? Se2 Cu2 Cu1 99.82(4) . . ? Se01 Cu2 Cu1 55.02(4) . . ? Se2 Cu2 Cu1 99.82(4) 2 2 ? Se2 Cu2 Cu1 53.92(4) 3 2 ? Se2 Cu2 Cu1 142.54(6) . 2 ? Se01 Cu2 Cu1 55.02(4) . 2 ? Cu1 Cu2 Cu1 90.40(6) . 2 ? Se2 Cu2 Cu1 142.54(6) 2 3 ? Se2 Cu2 Cu1 99.82(4) 3 3 ? Se2 Cu2 Cu1 53.92(4) . 3 ? Se01 Cu2 Cu1 55.02(4) . 3 ? Cu1 Cu2 Cu1 90.40(6) . 3 ? Cu1 Cu2 Cu1 90.40(6) 2 3 ? O2 P1 O1 98.0(8) . . ? O2 P1 Se1 110.2(6) . . ? O1 P1 Se1 102.5(5) . . ? O2 P1 Se2 110.2(5) . . ? O1 P1 Se2 110.3(5) . . ? Se1 P1 Se2 122.61(13) . . ? C1 O1 P1 140(2) . . ? C4 O2 P1 125.2(15) . . ? O1 C1 C2 134(3) . . ? C3 C2 C1 95(3) . . ? O2 C4 C5 114.9(19) . . ? C6 C5 C4 104(2) . . ? _diffrn_measured_fraction_theta_max 0.979 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.979 _refine_diff_density_max 0.677 _refine_diff_density_min -0.539 _refine_diff_density_rms 0.096 data_Cu11 _database_code_CSD 182803 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C36 H84 Cu11 I3 O12 P6 Se13' _chemical_formula_weight 3000.97 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' 'P' 'P' 0.1023 0.0942 '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' 'Se' 'Se' -0.0929 2.2259 '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 Monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 14.3367(8) _cell_length_b 23.2385(13) _cell_length_c 24.3538(14) _cell_angle_alpha 90.00 _cell_angle_beta 91.6700(10) _cell_angle_gamma 90.00 _cell_volume 8110.3(8) _cell_formula_units_Z 4 _cell_measurement_temperature 298(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description Plate _exptl_crystal_colour Yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.458 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5624 _exptl_absorpt_coefficient_mu 9.958 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.3142 _exptl_absorpt_correction_T_max 0.8462 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 298(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _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 22317 _diffrn_reflns_av_R_equivalents 0.0416 _diffrn_reflns_av_sigmaI/netI 0.0445 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.26 _diffrn_reflns_theta_max 25.03 _reflns_number_total 12947 _reflns_number_gt 10928 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker 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^)+(0.0068P)^2^+92.7142P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 12947 _refine_ls_number_parameters 730 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0548 _refine_ls_wR_factor_ref 0.1167 _refine_ls_wR_factor_gt 0.1071 _refine_ls_goodness_of_fit_ref 1.177 _refine_ls_restrained_S_all 1.177 _refine_ls_shift/su_max 0.002 _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 Se01 Se 1.21752(7) 0.30692(5) 0.24330(5) 0.0452(3) Uani 1 1 d . . . I1 I 1.24173(5) 0.48041(3) 0.23963(3) 0.04885(18) Uani 1 1 d . . . I2 I 0.99053(5) 0.22176(3) 0.17719(3) 0.05172(19) Uani 1 1 d . . . I3 I 1.42471(5) 0.20955(3) 0.31491(3) 0.04904(18) Uani 1 1 d . . . Se1 Se 0.96316(7) 0.38538(5) 0.23897(4) 0.0440(2) Uani 1 1 d . . . Se2 Se 1.08248(7) 0.41505(5) 0.37316(4) 0.0433(2) Uani 1 1 d . . . Se3 Se 1.22397(7) 0.27041(5) 0.42392(4) 0.0465(3) Uani 1 1 d . . . Se4 Se 1.35836(7) 0.39121(5) 0.36673(4) 0.0444(3) Uani 1 1 d . . . Se5 Se 0.96877(7) 0.25629(5) 0.34690(5) 0.0478(3) Uani 1 1 d . . . Se6 Se 1.15948(8) 0.15170(5) 0.32139(5) 0.0499(3) Uani 1 1 d . . . Se7 Se 1.46286(7) 0.24733(5) 0.14752(4) 0.0432(2) Uani 1 1 d . . . Se8 Se 1.48723(7) 0.37634(5) 0.23757(4) 0.0452(3) Uani 1 1 d . . . Se9 Se 1.26529(7) 0.14131(5) 0.18827(4) 0.0433(2) Uani 1 1 d . . . Se10 Se 1.21198(7) 0.24424(5) 0.07245(4) 0.0435(2) Uani 1 1 d . . . Se11 Se 1.33666(9) 0.39983(5) 0.10017(5) 0.0536(3) Uani 1 1 d . . . Se12 Se 1.07799(8) 0.38277(5) 0.11151(4) 0.0490(3) Uani 1 1 d . . . Cu1 Cu 1.33033(10) 0.29986(6) 0.11606(6) 0.0532(3) Uani 1 1 d . . . Cu2 Cu 1.09971(9) 0.31331(6) 0.37241(6) 0.0519(3) Uani 1 1 d . . . Cu3 Cu 1.12405(10) 0.39981(7) 0.20777(6) 0.0606(4) Uani 1 1 d . . . Cu4 Cu 1.38694(11) 0.31873(7) 0.29578(6) 0.0597(4) Uani 1 1 d . . . Cu5 Cu 1.14814(10) 0.20044(7) 0.23085(6) 0.0601(4) Uani 1 1 d . . . Cu6 Cu 1.32354(12) 0.38391(9) 0.19956(6) 0.0754(5) Uani 1 1 d . . . Cu7 Cu 1.34233(12) 0.23252(8) 0.21509(6) 0.0737(5) Uani 1 1 d . . . Cu8 Cu 1.24126(12) 0.24557(8) 0.32685(7) 0.0705(5) Uani 1 1 d . . . Cu9 Cu 1.21163(11) 0.39396(10) 0.31214(7) 0.0816(6) Uani 1 1 d . . . Cu10 Cu 1.13690(14) 0.29010(7) 0.14933(8) 0.0771(5) Uani 1 1 d . . . Cu11 Cu 1.02953(18) 0.29164(8) 0.26126(7) 0.0973(7) Uani 1 1 d . . . P1 P 0.95855(18) 0.42347(11) 0.32023(11) 0.0386(6) Uani 1 1 d . . . P2 P 1.31508(18) 0.34432(13) 0.43808(10) 0.0426(6) Uani 1 1 d . . . P3 P 1.0201(2) 0.16814(12) 0.34866(12) 0.0475(7) Uani 1 1 d . . . P4 P 1.55338(18) 0.30922(13) 0.18976(11) 0.0417(6) Uani 1 1 d . . . P5 P 1.24034(18) 0.15723(12) 0.10188(11) 0.0401(6) Uani 1 1 d . . . P6 P 1.1956(2) 0.41418(14) 0.06682(12) 0.0550(8) Uani 1 1 d . . . O1 O 0.8756(4) 0.3985(3) 0.3536(3) 0.0436(17) Uani 1 1 d . . . O2 O 0.9295(5) 0.4888(3) 0.3151(3) 0.0450(17) Uani 1 1 d . . . O3 O 1.2695(5) 0.3912(3) 0.4762(3) 0.0517(19) Uani 1 1 d . . . O4 O 1.4001(5) 0.3240(4) 0.4754(3) 0.056(2) Uani 1 1 d . . . O5 O 0.9460(6) 0.1344(3) 0.3129(4) 0.069(3) Uani 1 1 d . . . O6 O 1.0030(7) 0.1408(4) 0.4068(4) 0.074(3) Uani 1 1 d . . . O7 O 1.6225(5) 0.2783(3) 0.2318(3) 0.0542(19) Uani 1 1 d . . . O8 O 1.6154(5) 0.3358(4) 0.1436(3) 0.063(2) Uani 1 1 d . . . O9 O 1.1532(5) 0.1237(3) 0.0785(3) 0.056(2) Uani 1 1 d . . . O10 O 1.3307(5) 0.1319(3) 0.0754(3) 0.0509(18) Uani 1 1 d . . . O11 O 1.1822(7) 0.3851(5) 0.0083(3) 0.084(3) Uani 1 1 d . . . O12 O 1.1878(10) 0.4810(5) 0.0571(5) 0.130(5) Uani 1 1 d . . . C1 C 0.7279(13) 0.4435(10) 0.3399(17) 0.27(2) Uani 1 1 d . . . H1A H 0.6658 0.4397 0.3245 0.404 Uiso 1 1 calc R . . H1B H 0.7586 0.4753 0.3227 0.404 Uiso 1 1 calc R . . H1C H 0.7251 0.4504 0.3786 0.404 Uiso 1 1 calc R . . C2 C 0.7376(10) 0.3437(8) 0.3566(11) 0.146(9) Uani 1 1 d . . . H2A H 0.6751 0.3381 0.3423 0.218 Uiso 1 1 calc R . . H2B H 0.7364 0.3500 0.3955 0.218 Uiso 1 1 calc R . . H2C H 0.7742 0.3101 0.3492 0.218 Uiso 1 1 calc R . . C3 C 0.7780(8) 0.3927(7) 0.3306(6) 0.077(4) Uani 1 1 d . . . H3A H 0.7802 0.3857 0.2909 0.093 Uiso 1 1 calc R . . C4 C 0.9339(17) 0.5480(7) 0.2342(7) 0.137(9) Uani 1 1 d . . . H4A H 0.9317 0.5147 0.2109 0.206 Uiso 1 1 calc R . . H4B H 0.9665 0.5785 0.2162 0.206 Uiso 1 1 calc R . . H4C H 0.8715 0.5603 0.2414 0.206 Uiso 1 1 calc R . . C5 C 0.9931(11) 0.5816(6) 0.3261(7) 0.096(5) Uani 1 1 d . . . H5A H 1.0273 0.5696 0.3586 0.144 Uiso 1 1 calc R . . H5B H 0.9321 0.5944 0.3358 0.144 Uiso 1 1 calc R . . H5C H 1.0258 0.6126 0.3090 0.144 Uiso 1 1 calc R . . C6 C 0.9844(9) 0.5333(5) 0.2878(6) 0.068(4) Uani 1 1 d . . . H6A H 1.0466 0.5182 0.2803 0.081 Uiso 1 1 calc R . . C7 C 1.1454(14) 0.3988(12) 0.5369(7) 0.167(11) Uani 1 1 d . . . H7A H 1.1046 0.3790 0.5113 0.250 Uiso 1 1 calc R . . H7B H 1.1448 0.4392 0.5286 0.250 Uiso 1 1 calc R . . H7C H 1.1246 0.3929 0.5735 0.250 Uiso 1 1 calc R . . C8 C 1.3090(15) 0.4053(10) 0.5721(6) 0.141(9) Uani 1 1 d . . . H8A H 1.3697 0.3886 0.5684 0.211 Uiso 1 1 calc R . . H8B H 1.2889 0.3998 0.6090 0.211 Uiso 1 1 calc R . . H8C H 1.3118 0.4457 0.5642 0.211 Uiso 1 1 calc R . . C9 C 1.2405(10) 0.3765(7) 0.5324(5) 0.073(4) Uani 1 1 d . . . H9A H 1.2413 0.3347 0.5377 0.088 Uiso 1 1 calc R . . C10 C 1.5547(10) 0.3020(8) 0.4480(6) 0.099(6) Uani 1 1 d . . . H10A H 1.5477 0.3286 0.4180 0.149 Uiso 1 1 calc R . . H10B H 1.5968 0.2718 0.4382 0.149 Uiso 1 1 calc R . . H10C H 1.5792 0.3218 0.4799 0.149 Uiso 1 1 calc R . . C11 C 1.4631(12) 0.2341(7) 0.5059(7) 0.106(6) Uani 1 1 d . . . H11A H 1.4011 0.2197 0.5108 0.159 Uiso 1 1 calc R . . H11B H 1.4854 0.2522 0.5392 0.159 Uiso 1 1 calc R . . H11C H 1.5037 0.2027 0.4971 0.159 Uiso 1 1 calc R . . C12 C 1.4619(9) 0.2767(6) 0.4604(5) 0.067(4) Uani 1 1 d . . . H12A H 1.4363 0.2582 0.4270 0.080 Uiso 1 1 calc R . . C13 C 0.8785(13) 0.0693(8) 0.2493(9) 0.133(8) Uani 1 1 d . . . H13A H 0.8680 0.1017 0.2255 0.200 Uiso 1 1 calc R . . H13B H 0.8250 0.0638 0.2716 0.200 Uiso 1 1 calc R . . H13C H 0.8884 0.0355 0.2277 0.200 Uiso 1 1 calc R . . C14 C 0.9871(16) 0.0335(8) 0.3240(10) 0.142(8) Uani 1 1 d . . . H14A H 1.0422 0.0441 0.3449 0.213 Uiso 1 1 calc R . . H14B H 0.9986 -0.0011 0.3038 0.213 Uiso 1 1 calc R . . H14C H 0.9367 0.0273 0.3483 0.213 Uiso 1 1 calc R . . C15 C 0.9622(11) 0.0801(7) 0.2854(7) 0.083(4) Uani 1 1 d . . . H15A H 1.0152 0.0857 0.2615 0.100 Uiso 1 1 calc R . . C16 C 1.058(2) 0.0802(9) 0.4783(10) 0.184(12) Uani 1 1 d . . . H16A H 1.0825 0.0529 0.4528 0.277 Uiso 1 1 calc R . . H16B H 0.9939 0.0717 0.4845 0.277 Uiso 1 1 calc R . . H16C H 1.0933 0.0780 0.5124 0.277 Uiso 1 1 calc R . . C17 C 1.0303(12) 0.1848(8) 0.4946(6) 0.102(6) Uani 1 1 d . . . H17A H 1.0363 0.2228 0.4797 0.152 Uiso 1 1 calc R . . H17B H 1.0657 0.1822 0.5286 0.152 Uiso 1 1 calc R . . H17C H 0.9658 0.1770 0.5012 0.152 Uiso 1 1 calc R . . C18 C 1.0665(12) 0.1413(7) 0.4544(7) 0.089(5) Uani 1 1 d . . . H18A H 1.1306 0.1500 0.4442 0.107 Uiso 1 1 calc R . . C19 C 1.7085(10) 0.2026(7) 0.1827(7) 0.094(5) Uani 1 1 d . . . H19A H 1.6733 0.2097 0.1493 0.142 Uiso 1 1 calc R . . H19B H 1.7261 0.1628 0.1844 0.142 Uiso 1 1 calc R . . H19C H 1.7636 0.2261 0.1837 0.142 Uiso 1 1 calc R . . C20 C 1.6994(11) 0.2061(7) 0.2857(6) 0.090(5) Uani 1 1 d . . . H20A H 1.6586 0.2156 0.3150 0.136 Uiso 1 1 calc R . . H20B H 1.7544 0.2296 0.2885 0.136 Uiso 1 1 calc R . . H20C H 1.7167 0.1663 0.2883 0.136 Uiso 1 1 calc R . . C21 C 1.6496(8) 0.2169(6) 0.2311(5) 0.063(3) Uani 1 1 d . . . H21A H 1.5929 0.1934 0.2291 0.076 Uiso 1 1 calc R . . C22 C 1.7684(10) 0.3415(9) 0.1085(8) 0.126(8) Uani 1 1 d . . . H22A H 1.8304 0.3565 0.1137 0.189 Uiso 1 1 calc R . . H22B H 1.7421 0.3552 0.0742 0.189 Uiso 1 1 calc R . . H22C H 1.7707 0.3002 0.1080 0.189 Uiso 1 1 calc R . . C23 C 1.6965(16) 0.4220(8) 0.1514(10) 0.155(10) Uani 1 1 d . . . H23A H 1.7551 0.4413 0.1575 0.233 Uiso 1 1 calc R . . H23B H 1.6543 0.4329 0.1795 0.233 Uiso 1 1 calc R . . H23C H 1.6704 0.4327 0.1161 0.233 Uiso 1 1 calc R . . C24 C 1.7109(9) 0.3605(7) 0.1531(6) 0.079(4) Uani 1 1 d . . . H24A H 1.7377 0.3485 0.1888 0.095 Uiso 1 1 calc R . . C25 C 1.1073(13) 0.0357(7) 0.0347(7) 0.111(6) Uani 1 1 d . . . H25A H 1.1562 0.0405 0.0090 0.167 Uiso 1 1 calc R . . H25B H 1.0518 0.0545 0.0210 0.167 Uiso 1 1 calc R . . H25C H 1.0951 -0.0046 0.0396 0.167 Uiso 1 1 calc R . . C26 C 1.0651(10) 0.0549(7) 0.1312(7) 0.095(5) Uani 1 1 d . . . H26A H 1.0878 0.0715 0.1651 0.142 Uiso 1 1 calc R . . H26B H 1.0526 0.0147 0.1366 0.142 Uiso 1 1 calc R . . H26C H 1.0086 0.0740 0.1193 0.142 Uiso 1 1 calc R . . C27 C 1.1367(9) 0.0616(5) 0.0885(5) 0.060(3) Uani 1 1 d . . . H27A H 1.1951 0.0436 0.1015 0.072 Uiso 1 1 calc R . . C28 C 1.4061(12) 0.1713(7) -0.0034(6) 0.096(5) Uani 1 1 d . . . H28A H 1.3787 0.2085 0.0024 0.143 Uiso 1 1 calc R . . H28B H 1.4167 0.1661 -0.0418 0.143 Uiso 1 1 calc R . . H28C H 1.4644 0.1688 0.0169 0.143 Uiso 1 1 calc R . . C29 C 1.3805(13) 0.0663(7) 0.0067(6) 0.097(5) Uani 1 1 d . . . H29A H 1.3372 0.0378 0.0188 0.145 Uiso 1 1 calc R . . H29B H 1.4384 0.0624 0.0272 0.145 Uiso 1 1 calc R . . H29C H 1.3911 0.0610 -0.0317 0.145 Uiso 1 1 calc R . . C30 C 1.3409(10) 0.1252(6) 0.0160(5) 0.070(4) Uani 1 1 d . . . H30A H 1.2800 0.1289 -0.0030 0.084 Uiso 1 1 calc R . . C31 C 1.214(4) 0.4308(14) -0.0753(11) 0.41(4) Uani 1 1 d . . . H31A H 1.2561 0.4336 -0.1052 0.613 Uiso 1 1 calc R . . H31B H 1.2107 0.4672 -0.0570 0.613 Uiso 1 1 calc R . . H31C H 1.1531 0.4203 -0.0894 0.613 Uiso 1 1 calc R . . C32 C 1.2481(15) 0.3332(9) -0.0638(7) 0.133(8) Uani 1 1 d . . . H32A H 1.2928 0.3342 -0.0924 0.200 Uiso 1 1 calc R . . H32B H 1.1871 0.3257 -0.0796 0.200 Uiso 1 1 calc R . . H32C H 1.2645 0.3033 -0.0381 0.200 Uiso 1 1 calc R . . C33 C 1.2477(15) 0.3868(8) -0.0364(6) 0.106(6) Uani 1 1 d . . . H33A H 1.3106 0.3964 -0.0223 0.127 Uiso 1 1 calc R . . C34 C 1.166(4) 0.5665(16) 0.025(2) 0.49(5) Uani 1 1 d . . . H34A H 1.1288 0.6007 0.0296 0.735 Uiso 1 1 calc R . . H34B H 1.1540 0.5507 -0.0106 0.735 Uiso 1 1 calc R . . H34C H 1.2305 0.5759 0.0299 0.735 Uiso 1 1 calc R . . C35 C 1.104(3) 0.5512(15) 0.1020(13) 0.26(2) Uani 1 1 d . . . H35A H 1.0826 0.5263 0.1305 0.395 Uiso 1 1 calc R . . H35B H 1.0522 0.5719 0.0860 0.395 Uiso 1 1 calc R . . H35C H 1.1488 0.5779 0.1174 0.395 Uiso 1 1 calc R . . C36 C 1.140(2) 0.5233(8) 0.0677(11) 0.189(15) Uani 1 1 d . . . H36A H 1.0819 0.5099 0.0493 0.226 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Se01 0.0403(6) 0.0398(6) 0.0547(6) 0.0019(5) -0.0094(5) -0.0024(5) I1 0.0590(4) 0.0407(4) 0.0470(4) -0.0014(3) 0.0046(3) -0.0034(3) I2 0.0372(4) 0.0582(5) 0.0596(4) -0.0109(4) -0.0027(3) -0.0042(3) I3 0.0449(4) 0.0603(5) 0.0418(4) 0.0029(3) -0.0005(3) 0.0069(3) Se1 0.0428(6) 0.0512(6) 0.0376(5) -0.0056(5) -0.0031(4) 0.0057(5) Se2 0.0429(6) 0.0447(6) 0.0418(6) -0.0038(5) -0.0060(5) 0.0009(5) Se3 0.0413(6) 0.0542(7) 0.0437(6) 0.0122(5) -0.0025(5) -0.0038(5) Se4 0.0447(6) 0.0547(7) 0.0339(5) -0.0006(5) 0.0011(4) -0.0119(5) Se5 0.0365(5) 0.0424(6) 0.0647(7) -0.0048(5) 0.0046(5) -0.0011(5) Se6 0.0449(6) 0.0447(6) 0.0607(7) 0.0072(5) 0.0106(5) 0.0031(5) Se7 0.0357(5) 0.0503(6) 0.0435(6) -0.0082(5) -0.0035(4) -0.0019(5) Se8 0.0455(6) 0.0465(6) 0.0439(6) -0.0057(5) 0.0049(5) -0.0105(5) Se9 0.0463(6) 0.0422(6) 0.0414(6) 0.0006(5) 0.0005(5) 0.0026(5) Se10 0.0467(6) 0.0437(6) 0.0395(5) -0.0021(5) -0.0109(5) -0.0015(5) Se11 0.0659(7) 0.0494(7) 0.0459(6) 0.0046(5) 0.0092(6) -0.0104(6) Se12 0.0532(6) 0.0540(7) 0.0393(6) 0.0006(5) -0.0062(5) 0.0070(5) Cu1 0.0503(8) 0.0491(8) 0.0594(8) 0.0012(7) -0.0137(7) -0.0050(6) Cu2 0.0454(7) 0.0486(8) 0.0611(8) 0.0016(7) -0.0096(6) -0.0018(6) Cu3 0.0574(9) 0.0777(11) 0.0466(8) -0.0081(7) 0.0012(7) -0.0073(8) Cu4 0.0699(10) 0.0582(9) 0.0519(8) -0.0003(7) 0.0155(7) -0.0068(8) Cu5 0.0472(8) 0.0756(10) 0.0577(9) 0.0024(8) 0.0054(7) 0.0096(7) Cu6 0.0700(10) 0.1046(14) 0.0515(9) -0.0097(9) -0.0011(8) 0.0211(10) Cu7 0.0741(11) 0.0969(13) 0.0502(9) -0.0058(9) 0.0004(8) -0.0354(10) Cu8 0.0660(10) 0.0837(12) 0.0625(10) -0.0086(9) 0.0110(8) -0.0212(9) Cu9 0.0538(9) 0.1340(17) 0.0569(9) 0.0281(10) -0.0018(8) 0.0043(10) Cu10 0.0956(13) 0.0551(10) 0.0820(12) 0.0071(9) 0.0289(10) 0.0105(9) Cu11 0.175(2) 0.0559(11) 0.0611(10) -0.0033(9) 0.0060(12) 0.0254(12) P1 0.0385(14) 0.0375(14) 0.0398(14) -0.0009(11) 0.0009(11) 0.0004(11) P2 0.0370(14) 0.0591(18) 0.0316(13) 0.0030(12) -0.0036(11) -0.0036(13) P3 0.0502(16) 0.0398(16) 0.0535(17) -0.0038(13) 0.0160(14) -0.0054(13) P4 0.0348(13) 0.0553(17) 0.0351(13) -0.0052(12) 0.0049(11) -0.0095(12) P5 0.0398(14) 0.0405(15) 0.0399(14) -0.0079(12) -0.0020(12) 0.0010(11) P6 0.079(2) 0.0500(18) 0.0364(15) 0.0106(13) 0.0089(15) 0.0151(16) O1 0.035(4) 0.053(4) 0.042(4) 0.008(3) -0.003(3) -0.005(3) O2 0.042(4) 0.034(4) 0.058(4) 0.004(3) 0.003(3) 0.006(3) O3 0.051(4) 0.062(5) 0.043(4) 0.004(4) 0.007(3) 0.005(4) O4 0.046(4) 0.081(6) 0.040(4) 0.001(4) -0.011(3) 0.005(4) O5 0.056(5) 0.050(5) 0.103(7) -0.028(5) 0.027(5) -0.015(4) O6 0.089(7) 0.065(6) 0.070(6) 0.009(5) 0.027(5) 0.005(5) O7 0.040(4) 0.067(5) 0.055(5) -0.010(4) -0.013(3) 0.002(4) O8 0.055(5) 0.091(6) 0.043(4) -0.004(4) 0.012(4) -0.030(5) O9 0.059(5) 0.046(4) 0.061(5) -0.007(4) -0.020(4) -0.007(4) O10 0.055(5) 0.056(5) 0.041(4) -0.002(4) 0.002(3) 0.013(4) O11 0.095(7) 0.117(8) 0.041(5) -0.001(5) 0.004(5) 0.030(6) O12 0.171(12) 0.070(7) 0.154(11) 0.064(7) 0.103(10) 0.052(8) C1 0.054(11) 0.104(17) 0.65(7) 0.10(3) -0.05(2) 0.014(11) C2 0.044(9) 0.105(15) 0.29(3) 0.005(17) -0.002(13) -0.021(9) C3 0.039(7) 0.116(13) 0.077(9) 0.004(9) 0.008(6) -0.014(8) C4 0.27(3) 0.065(11) 0.075(11) 0.028(9) -0.006(14) 0.002(14) C5 0.088(11) 0.056(9) 0.142(15) 0.001(10) -0.013(10) -0.023(8) C6 0.064(8) 0.052(8) 0.089(10) 0.011(7) 0.028(7) 0.017(6) C7 0.118(16) 0.30(4) 0.081(13) 0.034(17) 0.053(12) 0.04(2) C8 0.16(2) 0.21(2) 0.050(9) -0.032(12) 0.003(11) -0.071(18) C9 0.081(10) 0.086(10) 0.054(7) 0.006(7) 0.019(7) -0.006(8) C10 0.059(9) 0.152(17) 0.086(11) 0.021(11) -0.004(8) 0.014(10) C11 0.103(13) 0.105(13) 0.107(13) 0.044(11) -0.035(11) -0.017(10) C12 0.056(7) 0.100(11) 0.042(6) 0.008(7) -0.018(6) 0.012(7) C13 0.121(15) 0.103(14) 0.17(2) -0.061(14) -0.058(15) -0.007(12) C14 0.17(2) 0.069(12) 0.19(2) -0.013(14) 0.015(18) 0.007(13) C15 0.077(10) 0.075(10) 0.098(11) -0.029(9) 0.021(9) -0.002(8) C16 0.29(4) 0.112(18) 0.15(2) 0.078(16) -0.01(2) -0.01(2) C17 0.109(13) 0.133(15) 0.064(9) -0.006(10) 0.030(9) -0.019(12) C18 0.094(11) 0.091(12) 0.082(11) 0.019(9) -0.007(9) 0.015(9) C19 0.068(9) 0.108(13) 0.108(12) -0.035(10) 0.006(9) 0.028(9) C20 0.093(11) 0.090(11) 0.086(10) 0.011(9) -0.032(9) 0.025(9) C21 0.049(7) 0.067(8) 0.073(8) -0.014(7) -0.010(6) 0.006(6) C22 0.051(9) 0.151(18) 0.179(19) 0.032(15) 0.056(11) -0.009(10) C23 0.18(2) 0.085(14) 0.21(3) -0.015(16) 0.08(2) -0.016(14) C24 0.060(8) 0.101(12) 0.077(9) 0.004(9) 0.009(7) -0.024(8) C25 0.146(16) 0.080(11) 0.107(13) -0.021(10) -0.024(12) -0.051(11) C26 0.067(9) 0.076(10) 0.141(15) -0.013(10) 0.006(10) -0.011(8) C27 0.053(7) 0.054(7) 0.073(8) -0.019(6) -0.008(6) -0.003(6) C28 0.116(13) 0.093(12) 0.080(10) 0.003(9) 0.044(10) 0.010(10) C29 0.140(15) 0.082(11) 0.070(10) -0.032(8) 0.024(10) 0.009(10) C30 0.082(9) 0.083(10) 0.047(7) -0.015(7) 0.011(7) 0.005(8) C31 0.92(12) 0.20(3) 0.12(2) 0.09(2) 0.22(4) 0.20(5) C32 0.18(2) 0.148(19) 0.077(12) -0.033(12) 0.059(13) 0.008(16) C33 0.162(18) 0.109(14) 0.048(8) -0.005(9) 0.031(10) -0.023(13) C34 0.64(9) 0.21(4) 0.65(10) 0.28(5) 0.49(8) 0.23(5) C35 0.39(6) 0.23(4) 0.17(3) -0.05(3) -0.05(3) 0.18(4) C36 0.31(4) 0.052(11) 0.21(3) 0.048(14) 0.17(3) 0.073(17) _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 Se01 Cu8 2.500(2) . ? Se01 Cu10 2.563(2) . ? Se01 Cu7 2.595(2) . ? Se01 Cu6 2.596(2) . ? Se01 Cu9 2.630(2) . ? Se01 Cu3 2.672(2) . ? Se01 Cu5 2.681(2) . ? Se01 Cu4 2.7254(19) . ? Se01 Cu11 2.766(3) . ? I1 Cu3 2.6230(17) . ? I1 Cu9 2.718(2) . ? I1 Cu6 2.7246(19) . ? I2 Cu5 2.6243(16) . ? I2 Cu11 2.660(2) . ? I2 Cu10 2.733(2) . ? I3 Cu4 2.6331(18) . ? I3 Cu7 2.7245(18) . ? I3 Cu8 2.7833(19) . ? Se1 P1 2.171(3) . ? Se1 Cu11 2.432(2) . ? Se1 Cu3 2.4724(18) . ? Se2 P1 2.173(3) . ? Se2 Cu2 2.3771(18) . ? Se2 Cu9 2.457(2) . ? Se3 P2 2.179(3) . ? Se3 Cu2 2.3688(17) . ? Se3 Cu8 2.4529(19) . ? Se4 P2 2.157(3) . ? Se4 Cu4 2.4560(18) . ? Se4 Cu9 2.4564(19) . ? Se5 P3 2.177(3) . ? Se5 Cu2 2.3661(17) . ? Se5 Cu11 2.427(2) . ? Se6 P3 2.158(3) . ? Se6 Cu8 2.478(2) . ? Se6 Cu5 2.4800(19) . ? Se7 P4 2.176(3) . ? Se7 Cu1 2.3669(17) . ? Se7 Cu7 2.4450(19) . ? Se8 P4 2.180(3) . ? Se8 Cu4 2.4471(18) . ? Se8 Cu6 2.504(2) . ? Se9 P5 2.156(3) . ? Se9 Cu5 2.4260(18) . ? Se9 Cu7 2.469(2) . ? Se10 P5 2.180(3) . ? Se10 Cu1 2.3605(17) . ? Se10 Cu10 2.433(2) . ? Se11 P6 2.182(4) . ? Se11 Cu1 2.3575(18) . ? Se11 Cu6 2.461(2) . ? Se12 P6 2.161(3) . ? Se12 Cu3 2.4491(17) . ? Se12 Cu10 2.481(2) . ? Cu1 Cu6 2.823(2) . ? Cu1 Cu7 2.876(2) . ? Cu1 Cu10 2.921(2) . ? Cu2 Cu8 2.821(2) . ? Cu2 Cu9 2.895(2) . ? Cu2 Cu11 2.904(2) . ? Cu3 Cu9 2.805(2) . ? Cu3 Cu6 2.897(2) . ? Cu3 Cu10 2.928(2) . ? Cu4 Cu8 2.814(2) . ? Cu4 Cu7 2.866(2) . ? Cu4 Cu6 2.913(2) . ? Cu5 Cu11 2.829(2) . ? Cu5 Cu8 2.858(2) . ? Cu5 Cu10 2.879(2) . ? Cu5 Cu7 2.918(2) . ? P1 O1 1.571(7) . ? P1 O2 1.578(7) . ? P2 O4 1.572(7) . ? P2 O3 1.585(8) . ? P3 O5 1.564(9) . ? P3 O6 1.577(9) . ? P4 O7 1.576(8) . ? P4 O8 1.579(7) . ? P5 O9 1.565(7) . ? P5 O10 1.579(7) . ? P6 O12 1.574(10) . ? P6 O11 1.583(9) . ? O1 C3 1.498(14) . ? O2 C6 1.470(14) . ? O3 C9 1.482(14) . ? O4 C12 1.464(15) . ? O5 C15 1.450(15) . ? O6 C18 1.454(17) . ? O7 C21 1.479(14) . ? O8 C24 1.496(14) . ? O9 C27 1.484(14) . ? O10 C30 1.467(13) . ? O11 C33 1.460(17) . ? O12 C36 1.233(19) . ? C1 C3 1.41(3) . ? C2 C3 1.43(2) . ? C4 C6 1.51(2) . ? C5 C6 1.462(19) . ? C7 C9 1.46(2) . ? C8 C9 1.51(2) . ? C10 C12 1.492(19) . ? C11 C12 1.487(18) . ? C13 C15 1.49(2) . ? C14 C15 1.47(2) . ? C16 C18 1.54(2) . ? C17 C18 1.51(2) . ? C19 C21 1.507(18) . ? C20 C21 1.512(17) . ? C22 C24 1.45(2) . ? C23 C24 1.44(2) . ? C25 C27 1.490(18) . ? C26 C27 1.491(19) . ? C28 C30 1.51(2) . ? C29 C30 1.502(19) . ? C31 C33 1.47(3) . ? C32 C33 1.41(2) . ? C34 C36 1.50(3) . ? C35 C36 1.18(3) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cu8 Se01 Cu10 133.38(7) . . ? Cu8 Se01 Cu7 75.93(6) . . ? Cu10 Se01 Cu7 87.62(6) . . ? Cu8 Se01 Cu6 131.27(7) . . ? Cu10 Se01 Cu6 89.59(6) . . ? Cu7 Se01 Cu6 86.21(6) . . ? Cu8 Se01 Cu9 85.75(6) . . ? Cu10 Se01 Cu9 131.63(7) . . ? Cu7 Se01 Cu9 135.75(6) . . ? Cu6 Se01 Cu9 76.21(6) . . ? Cu8 Se01 Cu3 141.23(7) . . ? Cu10 Se01 Cu3 67.98(5) . . ? Cu7 Se01 Cu3 142.73(7) . . ? Cu6 Se01 Cu3 66.70(6) . . ? Cu9 Se01 Cu3 63.89(5) . . ? Cu8 Se01 Cu5 66.85(6) . . ? Cu10 Se01 Cu5 66.56(6) . . ? Cu7 Se01 Cu5 67.14(5) . . ? Cu6 Se01 Cu5 144.03(7) . . ? Cu9 Se01 Cu5 139.75(7) . . ? Cu3 Se01 Cu5 121.89(6) . . ? Cu8 Se01 Cu4 65.00(5) . . ? Cu10 Se01 Cu4 143.75(7) . . ? Cu7 Se01 Cu4 65.12(5) . . ? Cu6 Se01 Cu4 66.34(5) . . ? Cu9 Se01 Cu4 70.63(5) . . ? Cu3 Se01 Cu4 120.16(6) . . ? Cu5 Se01 Cu4 117.95(6) . . ? Cu8 Se01 Cu11 84.73(6) . . ? Cu10 Se01 Cu11 72.87(6) . . ? Cu7 Se01 Cu11 129.71(7) . . ? Cu6 Se01 Cu11 137.58(7) . . ? Cu9 Se01 Cu11 87.04(6) . . ? Cu3 Se01 Cu11 70.92(6) . . ? Cu5 Se01 Cu11 62.57(5) . . ? Cu4 Se01 Cu11 142.94(7) . . ? Cu3 I1 Cu9 63.35(5) . . ? Cu3 I1 Cu6 65.56(6) . . ? Cu9 I1 Cu6 72.69(6) . . ? Cu5 I2 Cu11 64.74(6) . . ? Cu5 I2 Cu10 64.98(6) . . ? Cu11 I2 Cu10 71.97(7) . . ? Cu4 I3 Cu7 64.64(5) . . ? Cu4 I3 Cu8 62.52(5) . . ? Cu7 I3 Cu8 69.39(5) . . ? P1 Se1 Cu11 100.59(9) . . ? P1 Se1 Cu3 106.16(9) . . ? Cu11 Se1 Cu3 80.07(8) . . ? P1 Se2 Cu2 99.69(9) . . ? P1 Se2 Cu9 106.06(9) . . ? Cu2 Se2 Cu9 73.54(7) . . ? P2 Se3 Cu2 100.96(9) . . ? P2 Se3 Cu8 105.14(9) . . ? Cu2 Se3 Cu8 71.59(6) . . ? P2 Se4 Cu4 106.14(10) . . ? P2 Se4 Cu9 100.79(9) . . ? Cu4 Se4 Cu9 78.16(7) . . ? P3 Se5 Cu2 104.88(9) . . ? P3 Se5 Cu11 101.88(10) . . ? Cu2 Se5 Cu11 74.58(7) . . ? P3 Se6 Cu8 105.57(10) . . ? P3 Se6 Cu5 98.95(10) . . ? Cu8 Se6 Cu5 70.39(6) . . ? P4 Se7 Cu1 105.92(10) . . ? P4 Se7 Cu7 101.44(9) . . ? Cu1 Se7 Cu7 73.38(7) . . ? P4 Se8 Cu4 100.96(9) . . ? P4 Se8 Cu6 105.69(9) . . ? Cu4 Se8 Cu6 72.09(6) . . ? P5 Se9 Cu5 102.87(9) . . ? P5 Se9 Cu7 99.85(9) . . ? Cu5 Se9 Cu7 73.18(6) . . ? P5 Se10 Cu1 103.60(8) . . ? P5 Se10 Cu10 103.63(9) . . ? Cu1 Se10 Cu10 75.06(7) . . ? P6 Se11 Cu1 99.90(10) . . ? P6 Se11 Cu6 107.01(10) . . ? Cu1 Se11 Cu6 71.70(7) . . ? P6 Se12 Cu3 103.58(10) . . ? P6 Se12 Cu10 102.59(10) . . ? Cu3 Se12 Cu10 72.88(7) . . ? Se11 Cu1 Se10 119.76(7) . . ? Se11 Cu1 Se7 121.80(7) . . ? Se10 Cu1 Se7 115.02(7) . . ? Se11 Cu1 Cu6 55.86(6) . . ? Se10 Cu1 Cu6 131.56(8) . . ? Se7 Cu1 Cu6 99.66(6) . . ? Se11 Cu1 Cu7 132.24(7) . . ? Se10 Cu1 Cu7 95.97(6) . . ? Se7 Cu1 Cu7 54.56(5) . . ? Cu6 Cu1 Cu7 76.99(6) . . ? Se11 Cu1 Cu10 99.41(7) . . ? Se10 Cu1 Cu10 53.59(5) . . ? Se7 Cu1 Cu10 129.05(7) . . ? Cu6 Cu1 Cu10 78.52(6) . . ? Cu7 Cu1 Cu10 76.06(6) . . ? Se5 Cu2 Se3 118.82(7) . . ? Se5 Cu2 Se2 118.50(7) . . ? Se3 Cu2 Se2 119.42(7) . . ? Se5 Cu2 Cu8 99.12(6) . . ? Se3 Cu2 Cu8 55.59(5) . . ? Se2 Cu2 Cu8 129.35(7) . . ? Se5 Cu2 Cu9 132.59(7) . . ? Se3 Cu2 Cu9 96.98(6) . . ? Se2 Cu2 Cu9 54.50(6) . . ? Cu8 Cu2 Cu9 75.29(6) . . ? Se5 Cu2 Cu11 53.66(6) . . ? Se3 Cu2 Cu11 130.95(8) . . ? Se2 Cu2 Cu11 98.42(6) . . ? Cu8 Cu2 Cu11 76.72(7) . . ? Cu9 Cu2 Cu11 79.73(7) . . ? Se12 Cu3 Se1 92.54(6) . . ? Se12 Cu3 I1 123.49(7) . . ? Se1 Cu3 I1 127.14(7) . . ? Se12 Cu3 Se01 107.34(7) . . ? Se1 Cu3 Se01 104.75(7) . . ? I1 Cu3 Se01 99.72(6) . . ? Se12 Cu3 Cu9 163.84(9) . . ? Se1 Cu3 Cu9 96.42(6) . . ? I1 Cu3 Cu9 59.97(5) . . ? Se01 Cu3 Cu9 57.34(6) . . ? Se12 Cu3 Cu6 98.77(6) . . ? Se1 Cu3 Cu6 159.37(8) . . ? I1 Cu3 Cu6 58.91(5) . . ? Se01 Cu3 Cu6 55.41(6) . . ? Cu9 Cu3 Cu6 68.88(6) . . ? Se12 Cu3 Cu10 54.06(5) . . ? Se1 Cu3 Cu10 95.96(7) . . ? I1 Cu3 Cu10 135.76(7) . . ? Se01 Cu3 Cu10 54.25(5) . . ? Cu9 Cu3 Cu10 111.43(8) . . ? Cu6 Cu3 Cu10 77.24(7) . . ? Se8 Cu4 Se4 98.35(6) . . ? Se8 Cu4 I3 120.56(7) . . ? Se4 Cu4 I3 125.03(7) . . ? Se8 Cu4 Se01 108.30(7) . . ? Se4 Cu4 Se01 103.55(7) . . ? I3 Cu4 Se01 99.31(6) . . ? Se8 Cu4 Cu8 159.99(8) . . ? Se4 Cu4 Cu8 94.87(6) . . ? I3 Cu4 Cu8 61.36(5) . . ? Se01 Cu4 Cu8 53.62(5) . . ? Se8 Cu4 Cu7 96.22(6) . . ? Se4 Cu4 Cu7 157.44(8) . . ? I3 Cu4 Cu7 59.22(5) . . ? Se01 Cu4 Cu7 55.25(5) . . ? Cu8 Cu4 Cu7 67.01(6) . . ? Se8 Cu4 Cu6 54.86(5) . . ? Se4 Cu4 Cu6 98.91(7) . . ? I3 Cu4 Cu6 134.51(7) . . ? Se01 Cu4 Cu6 54.71(5) . . ? Cu8 Cu4 Cu6 108.29(7) . . ? Cu7 Cu4 Cu6 75.74(6) . . ? Se9 Cu5 Se6 95.34(6) . . ? Se9 Cu5 I2 119.39(7) . . ? Se6 Cu5 I2 124.20(7) . . ? Se9 Cu5 Se01 108.18(6) . . ? Se6 Cu5 Se01 107.85(7) . . ? I2 Cu5 Se01 101.15(6) . . ? Se9 Cu5 Cu11 164.79(9) . . ? Se6 Cu5 Cu11 97.68(7) . . ? I2 Cu5 Cu11 58.24(6) . . ? Se01 Cu5 Cu11 60.19(7) . . ? Se9 Cu5 Cu8 104.17(7) . . ? Se6 Cu5 Cu8 54.78(5) . . ? I2 Cu5 Cu8 135.48(7) . . ? Se01 Cu5 Cu8 53.54(5) . . ? Cu11 Cu5 Cu8 77.35(7) . . ? Se9 Cu5 Cu10 98.09(6) . . ? Se6 Cu5 Cu10 160.81(8) . . ? I2 Cu5 Cu10 59.33(5) . . ? Se01 Cu5 Cu10 54.77(6) . . ? Cu11 Cu5 Cu10 67.44(6) . . ? Cu8 Cu5 Cu10 108.30(8) . . ? Se9 Cu5 Cu7 54.09(5) . . ? Se6 Cu5 Cu7 101.28(6) . . ? I2 Cu5 Cu7 134.20(7) . . ? Se01 Cu5 Cu7 55.03(5) . . ? Cu11 Cu5 Cu7 115.21(9) . . ? Cu8 Cu5 Cu7 65.74(5) . . ? Cu10 Cu5 Cu7 76.05(7) . . ? Se11 Cu6 Se8 106.05(8) . . ? Se11 Cu6 Se01 124.72(8) . . ? Se8 Cu6 Se01 110.70(7) . . ? Se11 Cu6 I1 105.93(7) . . ? Se8 Cu6 I1 109.51(7) . . ? Se01 Cu6 I1 99.03(6) . . ? Se11 Cu6 Cu1 52.44(5) . . ? Se8 Cu6 Cu1 99.56(7) . . ? Se01 Cu6 Cu1 81.47(7) . . ? I1 Cu6 Cu1 148.39(7) . . ? Se11 Cu6 Cu3 98.78(7) . . ? Se8 Cu6 Cu3 154.18(8) . . ? Se01 Cu6 Cu3 57.89(5) . . ? I1 Cu6 Cu3 55.53(5) . . ? Cu1 Cu6 Cu3 101.12(7) . . ? Se11 Cu6 Cu4 146.96(8) . . ? Se8 Cu6 Cu4 53.06(5) . . ? Se01 Cu6 Cu4 58.96(5) . . ? I1 Cu6 Cu4 105.50(6) . . ? Cu1 Cu6 Cu4 101.73(7) . . ? Cu3 Cu6 Cu4 107.24(7) . . ? Se7 Cu7 Se9 105.20(7) . . ? Se7 Cu7 Se01 126.21(8) . . ? Se9 Cu7 Se01 109.59(7) . . ? Se7 Cu7 I3 109.37(7) . . ? Se9 Cu7 I3 104.29(7) . . ? Se01 Cu7 I3 100.29(6) . . ? Se7 Cu7 Cu4 102.43(7) . . ? Se9 Cu7 Cu4 150.54(8) . . ? Se01 Cu7 Cu4 59.64(6) . . ? I3 Cu7 Cu4 56.13(5) . . ? Se7 Cu7 Cu1 52.06(5) . . ? Se9 Cu7 Cu1 103.29(6) . . ? Se01 Cu7 Cu1 80.48(7) . . ? I3 Cu7 Cu1 150.31(7) . . ? Cu4 Cu7 Cu1 101.62(7) . . ? Se7 Cu7 Cu5 145.10(7) . . ? Se9 Cu7 Cu5 52.73(5) . . ? Se01 Cu7 Cu5 57.83(5) . . ? I3 Cu7 Cu5 102.88(6) . . ? Cu4 Cu7 Cu5 106.44(7) . . ? Cu1 Cu7 Cu5 102.43(7) . . ? Se3 Cu8 Se6 101.42(7) . . ? Se3 Cu8 Se01 129.43(9) . . ? Se6 Cu8 Se01 113.91(7) . . ? Se3 Cu8 I3 107.08(7) . . ? Se6 Cu8 I3 100.18(7) . . ? Se01 Cu8 I3 101.14(6) . . ? Se3 Cu8 Cu4 102.33(7) . . ? Se6 Cu8 Cu4 150.59(8) . . ? Se01 Cu8 Cu4 61.38(5) . . ? I3 Cu8 Cu4 56.12(5) . . ? Se3 Cu8 Cu2 52.82(5) . . ? Se6 Cu8 Cu2 99.65(6) . . ? Se01 Cu8 Cu2 85.38(7) . . ? I3 Cu8 Cu2 154.37(7) . . ? Cu4 Cu8 Cu2 108.46(7) . . ? Se3 Cu8 Cu5 144.78(8) . . ? Se6 Cu8 Cu5 54.83(5) . . ? Se01 Cu8 Cu5 59.60(5) . . ? I3 Cu8 Cu5 102.97(6) . . ? Cu4 Cu8 Cu5 109.54(7) . . ? Cu2 Cu8 Cu5 101.67(7) . . ? Se4 Cu9 Se2 109.05(7) . . ? Se4 Cu9 Se01 106.39(8) . . ? Se2 Cu9 Se01 125.29(8) . . ? Se4 Cu9 I1 102.78(7) . . ? Se2 Cu9 I1 112.48(8) . . ? Se01 Cu9 I1 98.37(6) . . ? Se4 Cu9 Cu3 147.70(8) . . ? Se2 Cu9 Cu3 102.30(7) . . ? Se01 Cu9 Cu3 58.77(6) . . ? I1 Cu9 Cu3 56.68(5) . . ? Se4 Cu9 Cu2 100.80(7) . . ? Se2 Cu9 Cu2 51.96(5) . . ? Se01 Cu9 Cu2 81.60(7) . . ? I1 Cu9 Cu2 155.37(7) . . ? Cu3 Cu9 Cu2 104.52(7) . . ? Se10 Cu10 Se12 104.36(7) . . ? Se10 Cu10 Se01 123.77(8) . . ? Se12 Cu10 Se01 109.81(7) . . ? Se10 Cu10 I2 107.26(7) . . ? Se12 Cu10 I2 109.94(8) . . ? Se01 Cu10 I2 101.33(6) . . ? Se10 Cu10 Cu5 101.33(7) . . ? Se12 Cu10 Cu5 153.62(8) . . ? Se01 Cu10 Cu5 58.67(6) . . ? I2 Cu10 Cu5 55.68(5) . . ? Se10 Cu10 Cu1 51.35(5) . . ? Se12 Cu10 Cu1 98.36(7) . . ? Se01 Cu10 Cu1 80.14(7) . . ? I2 Cu10 Cu1 148.89(7) . . ? Cu5 Cu10 Cu1 102.30(7) . . ? Se10 Cu10 Cu3 142.28(8) . . ? Se12 Cu10 Cu3 53.06(5) . . ? Se01 Cu10 Cu3 57.76(5) . . ? I2 Cu10 Cu3 109.01(7) . . ? Cu5 Cu10 Cu3 107.34(7) . . ? Cu1 Cu10 Cu3 98.11(7) . . ? Se5 Cu11 Se1 110.31(9) . . ? Se5 Cu11 I2 112.47(9) . . ? Se1 Cu11 I2 107.63(8) . . ? Se5 Cu11 Se01 123.73(9) . . ? Se1 Cu11 Se01 103.09(8) . . ? I2 Cu11 Se01 98.08(7) . . ? Se5 Cu11 Cu5 101.82(7) . . ? Se1 Cu11 Cu5 147.85(9) . . ? I2 Cu11 Cu5 57.02(5) . . ? Se01 Cu11 Cu5 57.24(6) . . ? Se5 Cu11 Cu2 51.76(5) . . ? Se1 Cu11 Cu2 100.10(7) . . ? I2 Cu11 Cu2 151.97(8) . . ? Se01 Cu11 Cu2 79.19(7) . . ? Cu5 Cu11 Cu2 100.33(8) . . ? O1 P1 O2 101.2(4) . . ? O1 P1 Se1 111.4(3) . . ? O2 P1 Se1 109.6(3) . . ? O1 P1 Se2 106.1(3) . . ? O2 P1 Se2 110.0(3) . . ? Se1 P1 Se2 117.26(12) . . ? O4 P2 O3 101.2(4) . . ? O4 P2 Se4 112.4(3) . . ? O3 P2 Se4 104.9(3) . . ? O4 P2 Se3 107.8(3) . . ? O3 P2 Se3 112.3(3) . . ? Se4 P2 Se3 117.11(12) . . ? O5 P3 O6 100.2(5) . . ? O5 P3 Se6 111.1(3) . . ? O6 P3 Se6 112.0(4) . . ? O5 P3 Se5 103.7(4) . . ? O6 P3 Se5 109.6(4) . . ? Se6 P3 Se5 118.43(13) . . ? O7 P4 O8 106.5(4) . . ? O7 P4 Se7 111.2(3) . . ? O8 P4 Se7 105.2(3) . . ? O7 P4 Se8 104.7(3) . . ? O8 P4 Se8 111.3(4) . . ? Se7 P4 Se8 117.56(12) . . ? O9 P5 O10 108.8(4) . . ? O9 P5 Se9 112.2(3) . . ? O10 P5 Se9 102.7(3) . . ? O9 P5 Se10 101.7(3) . . ? O10 P5 Se10 111.0(3) . . ? Se9 P5 Se10 120.28(12) . . ? O12 P6 O11 106.2(7) . . ? O12 P6 Se12 110.8(4) . . ? O11 P6 Se12 103.5(4) . . ? O12 P6 Se11 105.6(6) . . ? O11 P6 Se11 110.9(4) . . ? Se12 P6 Se11 119.29(13) . . ? C3 O1 P1 123.5(7) . . ? C6 O2 P1 124.8(7) . . ? C9 O3 P2 120.9(8) . . ? C12 O4 P2 123.1(7) . . ? C15 O5 P3 125.4(9) . . ? C18 O6 P3 127.1(10) . . ? C21 O7 P4 126.3(7) . . ? C24 O8 P4 124.9(8) . . ? C27 O9 P5 123.6(7) . . ? C30 O10 P5 123.3(8) . . ? C33 O11 P6 126.6(11) . . ? C36 O12 P6 142.4(13) . . ? C1 C3 C2 112.4(16) . . ? C1 C3 O1 109.8(15) . . ? C2 C3 O1 107.0(13) . . ? C5 C6 O2 106.9(11) . . ? C5 C6 C4 114.0(12) . . ? O2 C6 C4 107.4(12) . . ? C7 C9 O3 105.9(12) . . ? C7 C9 C8 112.6(17) . . ? O3 C9 C8 107.1(12) . . ? O4 C12 C11 108.0(12) . . ? O4 C12 C10 107.7(12) . . ? C11 C12 C10 114.9(12) . . ? O5 C15 C14 112.6(14) . . ? O5 C15 C13 106.5(13) . . ? C14 C15 C13 115.4(16) . . ? O6 C18 C17 107.7(13) . . ? O6 C18 C16 103.9(15) . . ? C17 C18 C16 109.9(16) . . ? O7 C21 C19 112.1(12) . . ? O7 C21 C20 105.6(10) . . ? C19 C21 C20 113.0(12) . . ? C23 C24 C22 111.4(15) . . ? C23 C24 O8 104.2(15) . . ? C22 C24 O8 107.7(12) . . ? O9 C27 C25 107.0(11) . . ? O9 C27 C26 109.4(11) . . ? C25 C27 C26 112.8(12) . . ? O10 C30 C29 107.0(11) . . ? O10 C30 C28 108.4(11) . . ? C29 C30 C28 111.2(12) . . ? C32 C33 O11 109.9(15) . . ? C32 C33 C31 108.3(19) . . ? O11 C33 C31 107(2) . . ? C35 C36 O12 147(3) . . ? C35 C36 C34 104(3) . . ? O12 C36 C34 104(2) . . ? _diffrn_measured_fraction_theta_max 0.905 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.905 _refine_diff_density_max 1.429 _refine_diff_density_min -1.487 _refine_diff_density_rms 0.155