data_cubise _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi Cu6 Se6' _chemical_formula_weight 1063.98 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' 'Bi' 'Bi' -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z' '-x+1/2, -y+1/2, z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z' 'x-1/2, y-1/2, -z-1/2' _cell_length_a 4.0341(4) _cell_length_b 27.056(3) _cell_length_c 9.5559(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1042.99(18) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max ? _exptl_crystal_size_mid ? _exptl_crystal_size_min ? _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 6.776 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1844 _exptl_absorpt_coefficient_mu 49.680 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 1731 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0184 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 30.00 _reflns_number_total 1731 _reflns_number_gt 1569 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.0175P)^2^+5.9199P] 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 1731 _refine_ls_number_parameters 86 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0320 _refine_ls_R_factor_gt 0.0263 _refine_ls_wR_factor_ref 0.0517 _refine_ls_wR_factor_gt 0.0496 _refine_ls_goodness_of_fit_ref 1.213 _refine_ls_restrained_S_all 1.213 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Bi Bi 0.2500 0.641316(10) 0.10659(3) 0.01553(9) Uani 1 2 d S . . Se1 Se 0.2500 0.39728(2) 0.13545(7) 0.01269(14) Uani 1 2 d S . . Se2 Se 0.2500 0.56504(2) 0.52343(8) 0.01333(14) Uani 1 2 d S . . Se3 Se 0.2500 0.17350(2) 0.21325(7) 0.01256(15) Uani 1 2 d S . . Se4 Se 0.2500 0.03593(3) 0.33309(7) 0.01354(15) Uani 1 2 d S . . Se5 Se 0.2500 0.33404(2) 0.31352(7) 0.01238(14) Uani 1 2 d S . . Se6 Se 0.2500 0.76739(3) 0.49037(8) 0.01386(15) Uani 1 2 d S . . Cu1 Cu 0.2500 0.02265(3) 0.07475(11) 0.0196(3) Uani 0.968(4) 2 d SP . . Cu2 Cu 0.2500 0.11574(3) 0.02738(10) 0.0213(3) Uani 1.003(4) 2 d SP . . Cu3 Cu 0.2500 0.78781(4) 0.19084(13) 0.0280(4) Uani 1.008(5) 2 d SP . . Cu4 Cu 0.2500 0.55445(4) 0.78117(11) 0.0218(3) Uani 0.979(4) 2 d SP . . Cu5 Cu 0.2500 0.50190(5) 0.07705(14) 0.0346(4) Uani 0.960(5) 2 d SP . . Cu6 Cu 0.2500 0.26005(3) 0.14636(11) 0.0191(3) Uani 0.991(4) 2 d SP . . 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 Bi 0.01489(16) 0.01438(12) 0.01733(16) 0.00021(10) 0.000 0.000 Se1 0.0136(3) 0.0120(3) 0.0124(3) 0.0003(2) 0.000 0.000 Se2 0.0111(3) 0.0118(3) 0.0171(3) -0.0007(3) 0.000 0.000 Se3 0.0138(3) 0.0114(3) 0.0124(3) 0.0003(2) 0.000 0.000 Se4 0.0161(3) 0.0123(3) 0.0122(3) 0.0010(2) 0.000 0.000 Se5 0.0137(3) 0.0112(3) 0.0123(3) 0.0003(2) 0.000 0.000 Se6 0.0130(3) 0.0130(3) 0.0156(3) -0.0016(2) 0.000 0.000 Cu1 0.0221(5) 0.0141(5) 0.0228(6) 0.0003(4) 0.000 0.000 Cu2 0.0268(6) 0.0180(5) 0.0190(5) -0.0029(4) 0.000 0.000 Cu3 0.0154(5) 0.0214(5) 0.0472(7) -0.0097(5) 0.000 0.000 Cu4 0.0269(6) 0.0165(5) 0.0220(5) 0.0023(4) 0.000 0.000 Cu5 0.0130(5) 0.0559(9) 0.0347(7) -0.0206(6) 0.000 0.000 Cu6 0.0175(5) 0.0175(5) 0.0222(5) 0.0010(4) 0.000 0.000 _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 Bi Se6 2.7084(8) 6_575 ? Bi Se3 2.7912(5) 2_655 ? Bi Se3 2.7912(5) 2 ? Bi Se1 3.2417(6) 5_565 ? Bi Se1 3.2417(6) 5_665 ? Se1 Se5 2.4132(10) . ? Se1 Cu4 2.5316(7) 5_666 ? Se1 Cu4 2.5316(7) 5_566 ? Se1 Cu5 2.8849(17) . ? Se1 Bi 3.2417(6) 5_565 ? Se1 Bi 3.2417(6) 5_665 ? Se2 Cu1 2.4225(12) 6_566 ? Se2 Cu4 2.4796(13) . ? Se2 Cu2 2.4872(7) 2_655 ? Se2 Cu2 2.4872(7) 2 ? Se2 Cu1 2.5028(7) 2 ? Se2 Cu1 2.5028(7) 2_655 ? Se3 Cu2 2.3659(12) . ? Se3 Cu6 2.4273(12) . ? Se3 Bi 2.7912(5) 2_645 ? Se3 Bi 2.7912(5) 2_545 ? Se4 Cu5 2.3778(8) 2_645 ? Se4 Cu5 2.3778(8) 2_545 ? Se4 Cu1 2.4948(13) . ? Se4 Cu4 2.4951(12) 6_565 ? Se4 Cu5 2.5460(14) 6_566 ? Se5 Cu3 2.3738(7) 2_545 ? Se5 Cu3 2.3738(7) 2_645 ? Se5 Cu2 2.4542(12) 6_566 ? Se5 Cu6 2.5611(12) . ? Se6 Cu6 2.4114(7) 2 ? Se6 Cu6 2.4114(7) 2_655 ? Se6 Cu3 2.4289(13) 6_576 ? Se6 Bi 2.7084(8) 6_576 ? Se6 Cu3 2.9151(15) . ? Cu1 Se2 2.4225(12) 6_565 ? Cu1 Se2 2.5028(7) 2_645 ? Cu1 Se2 2.5028(7) 2_545 ? Cu1 Cu2 2.5590(14) . ? Cu1 Cu1 2.7588(14) 5 ? Cu1 Cu1 2.7588(14) 5_655 ? Cu1 Cu4 2.8708(14) 6_565 ? Cu2 Se5 2.4542(12) 6_565 ? Cu2 Se2 2.4872(7) 2_545 ? Cu2 Se2 2.4872(7) 2_645 ? Cu3 Se5 2.3738(7) 2_655 ? Cu3 Se5 2.3738(7) 2 ? Cu3 Se6 2.4289(13) 6_575 ? Cu3 Cu6 2.6557(11) 2_655 ? Cu3 Cu6 2.6557(11) 2 ? Cu4 Se4 2.4951(12) 6_566 ? Cu4 Se1 2.5316(7) 5_666 ? Cu4 Se1 2.5316(7) 5_566 ? Cu4 Cu5 2.8684(13) 5_566 ? Cu4 Cu5 2.8684(13) 5_666 ? Cu4 Cu1 2.8708(14) 6_566 ? Cu5 Se4 2.3778(8) 2_655 ? Cu5 Se4 2.3778(8) 2 ? Cu5 Cu5 2.4995(16) 5_565 ? Cu5 Cu5 2.4995(16) 5_665 ? Cu5 Se4 2.5460(14) 6_565 ? Cu5 Cu4 2.8684(13) 5_566 ? Cu5 Cu4 2.8684(13) 5_666 ? Cu6 Se6 2.4114(7) 2_545 ? Cu6 Se6 2.4114(7) 2_645 ? Cu6 Cu3 2.6557(11) 2_645 ? Cu6 Cu3 2.6557(11) 2_545 ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Se6 Bi Se3 88.187(19) 6_575 2_655 ? Se6 Bi Se3 88.187(19) 6_575 2 ? Se3 Bi Se3 92.55(2) 2_655 2 ? Se6 Bi Se1 90.071(19) 6_575 5_565 ? Se3 Bi Se1 171.985(15) 2_655 5_565 ? Se3 Bi Se1 95.217(15) 2 5_565 ? Se6 Bi Se1 90.071(19) 6_575 5_665 ? Se3 Bi Se1 95.217(15) 2_655 5_665 ? Se3 Bi Se1 171.985(15) 2 5_665 ? Se1 Bi Se1 76.958(18) 5_565 5_665 ? Se5 Se1 Cu4 98.27(3) . 5_666 ? Se5 Se1 Cu4 98.27(3) . 5_566 ? Cu4 Se1 Cu4 105.64(4) 5_666 5_566 ? Se5 Se1 Cu5 146.31(4) . . ? Cu4 Se1 Cu5 63.56(3) 5_666 . ? Cu4 Se1 Cu5 63.56(3) 5_566 . ? Se5 Se1 Bi 105.94(2) . 5_565 ? Cu4 Se1 Bi 152.44(3) 5_666 5_565 ? Cu4 Se1 Bi 83.97(2) 5_566 5_565 ? Cu5 Se1 Bi 100.26(3) . 5_565 ? Se5 Se1 Bi 105.94(2) . 5_665 ? Cu4 Se1 Bi 83.97(2) 5_666 5_665 ? Cu4 Se1 Bi 152.44(3) 5_566 5_665 ? Cu5 Se1 Bi 100.26(3) . 5_665 ? Bi Se1 Bi 76.958(18) 5_565 5_665 ? Cu1 Se2 Cu4 71.69(4) 6_566 . ? Cu1 Se2 Cu2 125.43(2) 6_566 2_655 ? Cu4 Se2 Cu2 104.93(3) . 2_655 ? Cu1 Se2 Cu2 125.43(2) 6_566 2 ? Cu4 Se2 Cu2 104.93(3) . 2 ? Cu2 Se2 Cu2 108.38(4) 2_655 2 ? Cu1 Se2 Cu1 68.11(3) 6_566 2 ? Cu4 Se2 Cu1 108.63(3) . 2 ? Cu2 Se2 Cu1 146.42(4) 2_655 2 ? Cu2 Se2 Cu1 61.70(3) 2 2 ? Cu1 Se2 Cu1 68.11(3) 6_566 2_655 ? Cu4 Se2 Cu1 108.63(3) . 2_655 ? Cu2 Se2 Cu1 61.70(3) 2_655 2_655 ? Cu2 Se2 Cu1 146.42(4) 2 2_655 ? Cu1 Se2 Cu1 107.40(4) 2 2_655 ? Cu2 Se3 Cu6 116.08(4) . . ? Cu2 Se3 Bi 104.89(3) . 2_645 ? Cu6 Se3 Bi 117.61(2) . 2_645 ? Cu2 Se3 Bi 104.89(3) . 2_545 ? Cu6 Se3 Bi 117.61(2) . 2_545 ? Bi Se3 Bi 92.55(2) 2_645 2_545 ? Cu5 Se4 Cu5 116.05(6) 2_645 2_545 ? Cu5 Se4 Cu1 107.55(4) 2_645 . ? Cu5 Se4 Cu1 107.55(4) 2_545 . ? Cu5 Se4 Cu4 72.07(4) 2_645 6_565 ? Cu5 Se4 Cu4 72.07(4) 2_545 6_565 ? Cu1 Se4 Cu4 70.24(4) . 6_565 ? Cu5 Se4 Cu5 60.90(3) 2_645 6_566 ? Cu5 Se4 Cu5 60.90(3) 2_545 6_566 ? Cu1 Se4 Cu5 148.01(5) . 6_566 ? Cu4 Se4 Cu5 77.77(5) 6_565 6_566 ? Cu3 Se5 Cu3 116.36(5) 2_545 2_645 ? Cu3 Se5 Se1 111.18(3) 2_545 . ? Cu3 Se5 Se1 111.18(3) 2_645 . ? Cu3 Se5 Cu2 107.84(4) 2_545 6_566 ? Cu3 Se5 Cu2 107.84(4) 2_645 6_566 ? Se1 Se5 Cu2 101.22(4) . 6_566 ? Cu3 Se5 Cu6 64.99(3) 2_545 . ? Cu3 Se5 Cu6 64.99(3) 2_645 . ? Se1 Se5 Cu6 96.57(4) . . ? Cu2 Se5 Cu6 162.21(4) 6_566 . ? Cu6 Se6 Cu6 113.54(5) 2 2_655 ? Cu6 Se6 Cu3 112.13(3) 2 6_576 ? Cu6 Se6 Cu3 112.13(3) 2_655 6_576 ? Cu6 Se6 Bi 107.29(3) 2 6_576 ? Cu6 Se6 Bi 107.29(3) 2_655 6_576 ? Cu3 Se6 Bi 103.73(4) 6_576 6_576 ? Cu6 Se6 Cu3 58.91(3) 2 . ? Cu6 Se6 Cu3 58.91(3) 2_655 . ? Cu3 Se6 Cu3 152.99(4) 6_576 . ? Bi Se6 Cu3 103.28(3) 6_576 . ? Se2 Cu1 Se4 109.96(4) 6_565 . ? Se2 Cu1 Se2 111.89(3) 6_565 2_645 ? Se4 Cu1 Se2 107.75(3) . 2_645 ? Se2 Cu1 Se2 111.89(3) 6_565 2_545 ? Se4 Cu1 Se2 107.75(3) . 2_545 ? Se2 Cu1 Se2 107.40(4) 2_645 2_545 ? Se2 Cu1 Cu2 158.13(5) 6_565 . ? Se4 Cu1 Cu2 91.90(4) . . ? Se2 Cu1 Cu2 58.85(2) 2_645 . ? Se2 Cu1 Cu2 58.85(2) 2_545 . ? Se2 Cu1 Cu1 57.33(3) 6_565 5 ? Se4 Cu1 Cu1 125.20(4) . 5 ? Se2 Cu1 Cu1 126.78(6) 2_645 5 ? Se2 Cu1 Cu1 54.56(3) 2_545 5 ? Cu2 Cu1 Cu1 110.22(5) . 5 ? Se2 Cu1 Cu1 57.33(3) 6_565 5_655 ? Se4 Cu1 Cu1 125.20(4) . 5_655 ? Se2 Cu1 Cu1 54.56(3) 2_645 5_655 ? Se2 Cu1 Cu1 126.78(6) 2_545 5_655 ? Cu2 Cu1 Cu1 110.22(5) . 5_655 ? Cu1 Cu1 Cu1 93.96(6) 5 5_655 ? Se2 Cu1 Cu4 55.08(3) 6_565 6_565 ? Se4 Cu1 Cu4 54.88(3) . 6_565 ? Se2 Cu1 Cu4 126.19(2) 2_645 6_565 ? Se2 Cu1 Cu4 126.19(2) 2_545 6_565 ? Cu2 Cu1 Cu4 146.78(5) . 6_565 ? Cu1 Cu1 Cu4 91.90(4) 5 6_565 ? Cu1 Cu1 Cu4 91.90(4) 5_655 6_565 ? Se3 Cu2 Se5 105.03(4) . 6_565 ? Se3 Cu2 Se2 120.73(3) . 2_545 ? Se5 Cu2 Se2 98.21(3) 6_565 2_545 ? Se3 Cu2 Se2 120.73(3) . 2_645 ? Se5 Cu2 Se2 98.21(3) 6_565 2_645 ? Se2 Cu2 Se2 108.38(4) 2_545 2_645 ? Se3 Cu2 Cu1 121.16(5) . . ? Se5 Cu2 Cu1 133.81(5) 6_565 . ? Se2 Cu2 Cu1 59.45(2) 2_545 . ? Se2 Cu2 Cu1 59.45(2) 2_645 . ? Se5 Cu3 Se5 116.36(5) 2_655 2 ? Se5 Cu3 Se6 108.07(4) 2_655 6_575 ? Se5 Cu3 Se6 108.07(4) 2 6_575 ? Se5 Cu3 Cu6 60.92(3) 2_655 2_655 ? Se5 Cu3 Cu6 143.58(6) 2 2_655 ? Se6 Cu3 Cu6 106.75(4) 6_575 2_655 ? Se5 Cu3 Cu6 143.58(6) 2_655 2 ? Se5 Cu3 Cu6 60.92(3) 2 2 ? Se6 Cu3 Cu6 106.75(4) 6_575 2 ? Cu6 Cu3 Cu6 98.84(5) 2_655 2 ? Se5 Cu3 Se6 96.73(4) 2_655 . ? Se5 Cu3 Se6 96.73(4) 2 . ? Se6 Cu3 Se6 131.14(4) 6_575 . ? Cu6 Cu3 Se6 51.04(3) 2_655 . ? Cu6 Cu3 Se6 51.04(3) 2 . ? Se2 Cu4 Se4 108.11(4) . 6_566 ? Se2 Cu4 Se1 104.66(3) . 5_666 ? Se4 Cu4 Se1 116.30(3) 6_566 5_666 ? Se2 Cu4 Se1 104.66(3) . 5_566 ? Se4 Cu4 Se1 116.30(3) 6_566 5_566 ? Se1 Cu4 Se1 105.64(4) 5_666 5_566 ? Se2 Cu4 Cu5 122.04(4) . 5_566 ? Se4 Cu4 Cu5 52.07(3) 6_566 5_566 ? Se1 Cu4 Cu5 133.30(5) 5_666 5_566 ? Se1 Cu4 Cu5 64.23(3) 5_566 5_566 ? Se2 Cu4 Cu5 122.04(4) . 5_666 ? Se4 Cu4 Cu5 52.07(3) 6_566 5_666 ? Se1 Cu4 Cu5 64.23(3) 5_666 5_666 ? Se1 Cu4 Cu5 133.30(5) 5_566 5_666 ? Cu5 Cu4 Cu5 89.37(5) 5_566 5_666 ? Se2 Cu4 Cu1 53.23(3) . 6_566 ? Se4 Cu4 Cu1 54.87(3) 6_566 6_566 ? Se1 Cu4 Cu1 126.23(2) 5_666 6_566 ? Se1 Cu4 Cu1 126.23(2) 5_566 6_566 ? Cu5 Cu4 Cu1 86.47(4) 5_566 6_566 ? Cu5 Cu4 Cu1 86.47(4) 5_666 6_566 ? Se4 Cu5 Se4 116.05(6) 2_655 2 ? Se4 Cu5 Cu5 155.95(11) 2_655 5_565 ? Se4 Cu5 Cu5 62.88(3) 2 5_565 ? Se4 Cu5 Cu5 62.88(3) 2_655 5_665 ? Se4 Cu5 Cu5 155.95(11) 2 5_665 ? Cu5 Cu5 Cu5 107.60(10) 5_565 5_665 ? Se4 Cu5 Se4 119.10(3) 2_655 6_565 ? Se4 Cu5 Se4 119.10(3) 2 6_565 ? Cu5 Cu5 Se4 56.22(5) 5_565 6_565 ? Cu5 Cu5 Se4 56.22(5) 5_665 6_565 ? Se4 Cu5 Cu4 129.18(6) 2_655 5_566 ? Se4 Cu5 Cu4 55.86(3) 2 5_566 ? Cu5 Cu5 Cu4 71.88(5) 5_565 5_566 ? Cu5 Cu5 Cu4 145.48(9) 5_665 5_566 ? Se4 Cu5 Cu4 102.64(4) 6_565 5_566 ? Se4 Cu5 Cu4 55.86(3) 2_655 5_666 ? Se4 Cu5 Cu4 129.18(6) 2 5_666 ? Cu5 Cu5 Cu4 145.48(9) 5_565 5_666 ? Cu5 Cu5 Cu4 71.88(5) 5_665 5_666 ? Se4 Cu5 Cu4 102.64(4) 6_565 5_666 ? Cu4 Cu5 Cu4 89.37(5) 5_566 5_666 ? Se4 Cu5 Se1 108.07(4) 2_655 . ? Se4 Cu5 Se1 108.07(4) 2 . ? Cu5 Cu5 Se1 94.23(7) 5_565 . ? Cu5 Cu5 Se1 94.23(7) 5_665 . ? Se4 Cu5 Se1 77.45(4) 6_565 . ? Cu4 Cu5 Se1 52.21(3) 5_566 . ? Cu4 Cu5 Se1 52.21(3) 5_666 . ? Se6 Cu6 Se6 113.54(5) 2_545 2_645 ? Se6 Cu6 Se3 102.83(3) 2_545 . ? Se6 Cu6 Se3 102.83(3) 2_645 . ? Se6 Cu6 Se5 105.88(3) 2_545 . ? Se6 Cu6 Se5 105.88(3) 2_645 . ? Se3 Cu6 Se5 126.14(5) . . ? Se6 Cu6 Cu3 158.34(5) 2_545 2_645 ? Se6 Cu6 Cu3 70.05(3) 2_645 2_645 ? Se3 Cu6 Cu3 96.81(4) . 2_645 ? Se5 Cu6 Cu3 54.10(3) . 2_645 ? Se6 Cu6 Cu3 70.05(3) 2_545 2_545 ? Se6 Cu6 Cu3 158.34(5) 2_645 2_545 ? Se3 Cu6 Cu3 96.81(4) . 2_545 ? Se5 Cu6 Cu3 54.10(3) . 2_545 ? Cu3 Cu6 Cu3 98.84(5) 2_645 2_545 ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.00 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 1.544 _refine_diff_density_min -2.135 _refine_diff_density_rms 0.683