data_bc10c2m _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'As9 S22 Sb4 Tl5' _chemical_formula_weight 2888.45 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'S' 'S' 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sb' 'Sb' -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Tl' 'Tl' -2.8358 9.6688 '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, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 17.464(3) _cell_length_b 7.3743(14) _cell_length_c 32.128(6) _cell_angle_alpha 90.00 _cell_angle_beta 105.067(4) _cell_angle_gamma 90.00 _cell_volume 3995.3(13) _cell_formula_units_Z 4 _cell_measurement_temperature 570(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 4.802 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5032 _exptl_absorpt_coefficient_mu 31.303 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 570(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_reflns_number 18876 _diffrn_reflns_av_R_equivalents 0.1355 _diffrn_reflns_av_sigmaI/netI 0.1948 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.21 _diffrn_reflns_theta_max 23.33 _reflns_number_total 5750 _reflns_number_gt 2581 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _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^)+(0.0800P)^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 mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 5750 _refine_ls_number_parameters 356 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1568 _refine_ls_R_factor_gt 0.0738 _refine_ls_wR_factor_ref 0.2027 _refine_ls_wR_factor_gt 0.1803 _refine_ls_goodness_of_fit_ref 0.937 _refine_ls_restrained_S_all 0.937 _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 Tl1 Tl 0.30829(12) 0.2990(3) 0.45747(6) 0.0430(6) Uani 1 1 d . . . Tl2 Tl 0.69379(13) 0.1466(3) 0.28750(6) 0.0488(6) Uani 1 1 d . . . Tl3 Tl 0.12119(12) 0.3950(3) 0.06278(6) 0.0435(6) Uani 1 1 d . . . Tl4 Tl 0.89853(11) 0.3255(3) 0.18644(6) 0.0354(5) Uani 1 1 d . . . Tl5 Tl 0.47601(12) 0.3660(3) 0.11058(6) 0.0401(6) Uani 1 1 d . . . Sb1 Sb 0.68960(19) 0.3266(4) 0.43194(9) 0.0319(8) Uani 1 1 d . . . Sb2 Sb 0.30678(17) 0.0975(4) 0.31588(9) 0.0278(8) Uani 1 1 d . . . Sb3 Sb 0.0855(10) 0.208(2) 0.4284(5) 0.0256(18) Uiso 0.34(3) 1 d P . . As3' As 0.0825(8) 0.1710(19) 0.4284(4) 0.0256(18) Uiso 0.66(3) 1 d P . . Sb4 Sb 0.9194(5) 0.1892(14) 0.3262(3) 0.0290(16) Uiso 0.72(3) 1 d P . . As4' As 0.932(2) 0.185(5) 0.3291(12) 0.0290(16) Uiso 0.28(3) 1 d P . . Sb5 Sb 0.8995(9) 0.4448(18) 0.4271(5) 0.028(2) Uiso 0.34(3) 1 d P . . As5' As 0.9098(7) 0.4435(14) 0.4190(4) 0.028(2) Uiso 0.66(3) 1 d P . . Sb1' Sb 0.2978(12) 0.047(3) 0.1699(7) 0.0213(18) Uiso 0.26(3) 1 d P . . As1 As 0.2950(7) 0.0806(17) 0.1669(3) 0.0213(18) Uiso 0.74(3) 1 d P . . Sb2' Sb 0.700(2) 0.357(5) 0.0815(11) 0.0207(18) Uiso 0.18(3) 1 d P . . As2 As 0.7022(7) 0.3392(17) 0.0867(4) 0.0207(18) Uiso 0.82(3) 1 d P . . As3 As 0.8804(3) 0.1947(6) 0.04698(13) 0.0259(11) Uani 1 1 d . . . As4 As 0.1231(3) 0.1957(6) 0.21199(13) 0.0250(11) Uani 1 1 d . . . As5 As 0.5369(3) 0.2504(6) 0.48906(13) 0.0260(12) Uani 1 1 d . . . As6 As 0.4729(3) 0.1766(6) 0.26094(13) 0.0230(11) Uani 1 1 d . . . As7 As 0.4822(3) 0.4149(6) 0.36164(13) 0.0208(11) Uani 1 1 d . . . As8 As 0.1169(3) 0.3705(6) 0.31658(13) 0.0229(11) Uani 1 1 d . . . S1 S -0.0069(7) 0.4734(17) 0.1175(3) 0.032(3) Uani 1 1 d . . . S2 S 0.1815(7) -0.0200(16) 0.0075(3) 0.030(3) Uani 1 1 d . . . S3 S 0.8164(7) 0.2344(16) 0.3846(3) 0.031(3) Uani 1 1 d . . . S4 S 0.8325(7) 0.4793(18) 0.0237(4) 0.038(3) Uani 1 1 d . . . S5 S 0.1950(7) 0.2872(16) 0.1640(4) 0.033(3) Uani 1 1 d . . . S6 S 0.8171(7) 0.4408(16) 0.2613(3) 0.029(3) Uani 1 1 d . . . S7 S 0.8055(7) 0.1355(17) 0.0947(3) 0.033(3) Uani 1 1 d . . . S8 S 0.1829(7) 0.4093(16) 0.2631(3) 0.029(3) Uani 1 1 d . . . S9 S 0.1932(6) 0.1688(15) 0.3599(3) 0.024(3) Uani 1 1 d . . . S10 S 0.9930(7) 0.2480(17) 0.4709(4) 0.035(3) Uani 1 1 d . . . S11 S 0.9819(7) 0.4514(16) 0.3663(3) 0.033(3) Uani 1 1 d . . . S12 S 0.4127(6) -0.0116(15) 0.0425(3) 0.025(3) Uani 1 1 d . . . S13 S 0.5877(7) 0.2451(16) 0.3565(3) 0.030(3) Uani 1 1 d . . . S14 S 0.3856(8) 0.5330(17) 0.0212(4) 0.042(3) Uani 1 1 d . . . S15 S 0.4046(7) 0.2564(16) 0.1921(3) 0.030(3) Uani 1 1 d . . . S16 S 0.5908(7) 0.4365(15) 0.2214(4) 0.029(3) Uani 1 1 d . . . S17 S 0.5929(7) 0.1623(16) 0.0606(3) 0.031(3) Uani 1 1 d . . . S18 S 0.4148(7) 0.4101(16) 0.2889(3) 0.027(3) Uani 1 1 d . . . S19 S 0.4095(7) 0.1973(16) 0.3860(3) 0.030(3) Uani 1 1 d . . . S20 S 0.0144(6) 0.1932(16) 0.2784(3) 0.027(3) Uani 1 1 d . . . S21 S 0.2935(6) 0.1453(15) 0.0980(3) 0.023(3) Uani 1 1 d . . . S22 S 0.6935(6) 0.2843(16) 0.1545(3) 0.027(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 Tl1 0.0462(14) 0.0396(14) 0.0418(12) -0.0009(10) 0.0092(10) -0.0017(11) Tl2 0.0506(14) 0.0500(16) 0.0431(13) -0.0030(11) 0.0072(11) -0.0022(12) Tl3 0.0473(14) 0.0453(15) 0.0354(12) 0.0015(10) 0.0060(10) 0.0018(11) Tl4 0.0397(12) 0.0292(12) 0.0339(11) -0.0005(9) 0.0037(9) -0.0008(10) Tl5 0.0434(13) 0.0374(14) 0.0442(12) -0.0008(10) 0.0197(10) -0.0022(10) Sb1 0.032(2) 0.035(2) 0.0322(19) 0.0036(16) 0.0154(15) 0.0022(16) Sb2 0.0295(19) 0.028(2) 0.0264(18) 0.0020(14) 0.0085(15) 0.0002(15) As3 0.026(3) 0.032(3) 0.017(2) -0.001(2) 0.000(2) 0.003(2) As4 0.026(3) 0.024(3) 0.025(3) 0.001(2) 0.007(2) 0.005(2) As5 0.025(3) 0.034(3) 0.018(3) 0.003(2) 0.005(2) 0.000(2) As6 0.023(3) 0.030(3) 0.015(2) 0.001(2) 0.004(2) -0.002(2) As7 0.022(3) 0.020(3) 0.019(2) -0.001(2) 0.002(2) -0.002(2) As8 0.023(3) 0.022(3) 0.024(3) -0.003(2) 0.008(2) 0.003(2) S1 0.032(8) 0.042(9) 0.020(7) -0.007(6) 0.002(6) -0.003(6) S2 0.027(7) 0.039(8) 0.025(7) 0.002(6) 0.009(6) 0.002(6) S3 0.020(7) 0.045(9) 0.028(7) -0.008(6) 0.005(6) 0.003(6) S4 0.039(8) 0.050(9) 0.026(7) 0.009(6) 0.010(6) -0.002(7) S5 0.038(8) 0.027(8) 0.033(7) 0.000(6) 0.005(6) 0.011(6) S6 0.028(7) 0.031(8) 0.030(7) 0.004(5) 0.011(6) 0.001(6) S7 0.037(7) 0.041(8) 0.028(7) 0.005(6) 0.019(6) 0.007(6) S8 0.028(7) 0.037(8) 0.025(6) -0.002(6) 0.013(5) 0.000(6) S9 0.025(7) 0.018(7) 0.032(7) 0.001(5) 0.012(5) -0.001(5) S10 0.030(7) 0.044(9) 0.029(7) -0.003(6) 0.005(6) 0.007(6) S11 0.037(8) 0.036(8) 0.026(7) -0.004(6) 0.009(6) -0.002(6) S12 0.026(7) 0.025(7) 0.021(6) 0.003(5) 0.003(5) 0.004(5) S13 0.023(7) 0.039(8) 0.024(7) 0.002(5) 0.002(5) 0.003(6) S14 0.068(10) 0.032(8) 0.030(7) -0.003(6) 0.022(7) -0.005(7) S15 0.031(7) 0.027(8) 0.028(7) 0.000(5) 0.000(6) -0.003(6) S16 0.031(7) 0.023(8) 0.034(7) -0.001(5) 0.007(6) -0.005(6) S17 0.032(7) 0.034(8) 0.026(7) 0.003(5) 0.008(6) -0.008(6) S18 0.030(7) 0.032(8) 0.019(6) 0.001(5) 0.009(5) 0.006(6) S19 0.027(7) 0.034(8) 0.025(7) -0.006(6) 0.002(5) -0.001(6) S20 0.021(7) 0.035(8) 0.027(7) -0.003(6) 0.011(5) -0.002(6) S21 0.025(7) 0.026(7) 0.021(6) -0.001(5) 0.009(5) -0.003(5) S22 0.017(6) 0.051(9) 0.016(6) 0.001(5) 0.010(5) -0.002(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 Tl2 Sb1' 3.24(2) 2_655 ? Tl3 S3 3.057(12) 2_655 ? Tl3 Sb5 3.364(13) 2_645 ? Tl4 S9 3.154(11) 2_655 ? Tl5 S19 3.141(12) 2_655 ? Tl5 S14 3.147(13) . ? Sb1 S12 2.460(12) 2_655 ? Sb1 S21 2.585(11) 2_655 ? Sb1 S13 2.677(11) . ? Sb1 S2 2.804(12) 2_655 ? Sb2 S22 2.498(12) 2_645 ? Sb2 S19 2.595(11) . ? Sb2 S16 2.676(11) 2_645 ? Sb2 S9 2.768(11) . ? Sb3 S10 2.39(2) 1_455 ? Sb3 S1 2.45(2) 2_545 ? Sb3 S4 2.48(2) 2_645 ? Sb3 S11 2.93(2) 1_455 ? As3' S1 2.242(18) 2_545 ? As3' S4 2.320(18) 2_645 ? As3' S10 2.396(17) 1_455 ? Sb4 S11 2.422(15) . ? Sb4 S20 2.536(14) 1_655 ? Sb4 S1 2.590(14) 2_645 ? Sb4 S3 2.938(14) . ? As4' S11 2.34(4) . ? As4' S1 2.44(4) 2_645 ? As4' S20 2.44(4) 1_655 ? Sb5 S3 2.313(17) . ? Sb5 S10 2.357(18) . ? Sb5 S11 2.71(2) . ? Sb5 S2 2.83(2) 2_655 ? Sb5 Tl3 3.364(13) 2_655 ? As5' S3 2.307(16) . ? As5' S11 2.357(18) . ? As5' S10 2.390(16) . ? Sb1' S15 2.38(2) . ? Sb1' S21 2.40(2) . ? Sb1' S5 2.49(2) . ? Sb1' Tl2 3.24(2) 2_645 ? As1 S21 2.260(15) . ? As1 S15 2.279(16) . ? As1 S5 2.301(16) . ? Sb2' S17 2.31(4) . ? Sb2' S22 2.44(4) . ? Sb2' S7 2.42(4) . ? As2 S22 2.260(15) . ? As2 S7 2.309(17) . ? As2 S17 2.284(16) . ? As3 S2 2.215(12) 3_655 ? As3 S7 2.302(12) . ? As3 S4 2.311(14) . ? As4 S6 2.213(12) 2_645 ? As4 S8 2.319(12) . ? As4 S5 2.328(13) . ? As5 S14 2.178(14) 2_645 ? As5 S12 2.313(12) 2_655 ? As5 S17 2.342(11) 4_566 ? As6 S16 2.241(12) 2_645 ? As6 S18 2.296(12) . ? As6 S15 2.299(11) . ? As7 S13 2.270(12) . ? As7 S19 2.306(13) . ? As7 S18 2.328(11) . ? As8 S9 2.228(11) . ? As8 S20 2.297(12) . ? As8 S8 2.322(11) . ? S1 As3' 2.242(18) 2 ? S1 As4' 2.44(4) 2_655 ? S1 Sb3 2.45(2) 2 ? S1 Sb4 2.590(14) 2_655 ? S2 As3 2.215(12) 3_655 ? S2 Sb1 2.803(11) 2_645 ? S2 Sb5 2.83(2) 2_645 ? S3 Tl3 3.058(12) 2_645 ? S4 As3' 2.320(18) 2_655 ? S4 Sb3 2.48(2) 2_655 ? S6 As4 2.213(12) 2_655 ? S9 Tl4 3.154(11) 2_645 ? S10 Sb3 2.39(2) 1_655 ? S10 As3' 2.396(17) 1_655 ? S11 Sb3 2.93(2) 1_655 ? S12 As5 2.313(12) 2_645 ? S12 Sb1 2.460(12) 2_645 ? S14 As5 2.178(14) 2_655 ? S16 As6 2.241(12) 2_655 ? S16 Sb2 2.676(11) 2_655 ? S17 As5 2.342(11) 4_565 ? S19 Tl5 3.141(12) 2_645 ? S20 As4' 2.44(4) 1_455 ? S20 Sb4 2.536(14) 1_455 ? S21 Sb1 2.585(11) 2_645 ? S22 Sb2 2.498(12) 2_655 ? 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 S3 Tl3 Sb5 141.8(3) 2_655 2_645 ? S19 Tl5 S14 83.8(3) 2_655 . ? S12 Sb1 S21 81.1(4) 2_655 2_655 ? S12 Sb1 S13 92.4(4) 2_655 . ? S21 Sb1 S13 88.9(4) 2_655 . ? S12 Sb1 S2 95.5(4) 2_655 2_655 ? S21 Sb1 S2 75.1(3) 2_655 2_655 ? S13 Sb1 S2 160.8(4) . 2_655 ? S22 Sb2 S19 90.0(4) 2_645 . ? S22 Sb2 S16 80.1(3) 2_645 2_645 ? S19 Sb2 S16 97.1(4) . 2_645 ? S22 Sb2 S9 84.8(3) 2_645 . ? S19 Sb2 S9 85.8(3) . . ? S16 Sb2 S9 164.6(4) 2_645 . ? S10 Sb3 S1 94.2(7) 1_455 2_545 ? S10 Sb3 S4 95.4(7) 1_455 2_645 ? S1 Sb3 S4 92.0(7) 2_545 2_645 ? S10 Sb3 S11 85.7(6) 1_455 1_455 ? S1 Sb3 S11 82.7(6) 2_545 1_455 ? S4 Sb3 S11 174.6(8) 2_645 1_455 ? S1 As3' S4 101.9(7) 2_545 2_645 ? S1 As3' S10 99.7(6) 2_545 1_455 ? S4 As3' S10 99.5(6) 2_645 1_455 ? S11 Sb4 S20 92.1(5) . 1_655 ? S11 Sb4 S1 90.9(5) . 2_645 ? S20 Sb4 S1 94.0(5) 1_655 2_645 ? S11 Sb4 S3 80.5(4) . . ? S20 Sb4 S3 172.3(6) 1_655 . ? S1 Sb4 S3 88.3(4) 2_645 . ? S11 As4' S1 96.7(13) . 2_645 ? S11 As4' S20 96.7(14) . 1_655 ? S1 As4' S20 100.7(14) 2_645 1_655 ? S3 Sb5 S10 99.8(6) . . ? S3 Sb5 S11 87.5(6) . . ? S10 Sb5 S11 91.5(6) . . ? S3 Sb5 S2 98.1(7) . 2_655 ? S10 Sb5 S2 90.9(6) . 2_655 ? S11 Sb5 S2 173.4(7) . 2_655 ? S3 Sb5 Tl3 130.7(6) . 2_655 ? S10 Sb5 Tl3 128.7(6) . 2_655 ? S11 Sb5 Tl3 98.2(5) . 2_655 ? S2 Sb5 Tl3 75.6(4) 2_655 2_655 ? S3 As5' S11 96.7(6) . . ? S3 As5' S10 99.0(6) . . ? S11 As5' S10 100.1(6) . . ? S15 Sb1' S21 85.4(8) . . ? S15 Sb1' S5 93.2(9) . . ? S21 Sb1' S5 82.6(8) . . ? S15 Sb1' Tl2 121.2(8) . 2_645 ? S21 Sb1' Tl2 131.8(9) . 2_645 ? S5 Sb1' Tl2 129.2(8) . 2_645 ? S21 As1 S15 91.3(6) . . ? S21 As1 S5 90.3(6) . . ? S15 As1 S5 101.3(6) . . ? S17 Sb2' S22 84.7(12) . . ? S17 Sb2' S7 98.8(14) . . ? S22 Sb2' S7 84.6(12) . . ? S22 As2 S7 91.3(6) . . ? S22 As2 S17 89.6(6) . . ? S7 As2 S17 102.9(7) . . ? S2 As3 S7 99.9(5) 3_655 . ? S2 As3 S4 102.2(4) 3_655 . ? S7 As3 S4 99.6(5) . . ? S6 As4 S8 102.8(4) 2_645 . ? S6 As4 S5 102.8(4) 2_645 . ? S8 As4 S5 92.9(4) . . ? S14 As5 S12 99.8(5) 2_645 2_655 ? S14 As5 S17 103.5(5) 2_645 4_566 ? S12 As5 S17 96.5(4) 2_655 4_566 ? S16 As6 S18 101.3(4) 2_645 . ? S16 As6 S15 106.1(4) 2_645 . ? S18 As6 S15 90.7(4) . . ? S13 As7 S19 99.8(5) . . ? S13 As7 S18 97.2(4) . . ? S19 As7 S18 98.7(4) . . ? S9 As8 S20 102.1(4) . . ? S9 As8 S8 102.3(4) . . ? S20 As8 S8 98.2(4) . . ? As3' S1 As4' 99.4(11) 2 2_655 ? As3' S1 Sb3 4.6(6) 2 2 ? As4' S1 Sb3 94.8(11) 2_655 2 ? As3' S1 Sb4 101.5(6) 2 2_655 ? As4' S1 Sb4 3.6(10) 2_655 2_655 ? Sb3 S1 Sb4 97.0(6) 2 2_655 ? As3 S2 Sb1 116.9(5) 3_655 2_645 ? As3 S2 Sb5 107.3(5) 3_655 2_645 ? Sb1 S2 Sb5 85.1(4) 2_645 2_645 ? As5' S3 Sb5 8.8(5) . . ? As5' S3 Sb4 84.7(5) . . ? Sb5 S3 Sb4 93.4(6) . . ? As5' S3 Tl3 100.2(5) . 2_645 ? Sb5 S3 Tl3 98.3(5) . 2_645 ? Sb4 S3 Tl3 94.1(4) . 2_645 ? As3 S4 As3' 102.9(6) . 2_655 ? As3 S4 Sb3 108.4(6) . 2_655 ? As3' S4 Sb3 5.6(6) 2_655 2_655 ? As1 S5 As4 108.4(5) . . ? As1 S5 Sb1' 4.3(7) . . ? As4 S5 Sb1' 104.2(6) . . ? As2 S7 As3 111.4(6) . . ? As2 S7 Sb2' 4.3(10) . . ? As3 S7 Sb2' 107.2(9) . . ? As4 S8 As8 102.8(5) . . ? As8 S9 Sb2 101.5(4) . . ? As8 S9 Tl4 95.3(4) . 2_645 ? Sb2 S9 Tl4 87.1(3) . 2_645 ? Sb5 S10 Sb3 101.6(7) . 1_655 ? Sb5 S10 As5' 8.5(5) . . ? Sb3 S10 As5' 93.0(7) 1_655 . ? Sb5 S10 As3' 105.0(7) . 1_655 ? Sb3 S10 As3' 6.7(6) 1_655 1_655 ? As5' S10 As3' 96.5(6) . 1_655 ? As4' S11 As5' 98.6(10) . . ? As4' S11 Sb4 5.0(10) . . ? As5' S11 Sb4 96.4(6) . . ? As4' S11 Sb5 99.0(10) . . ? As5' S11 Sb5 0.4(5) . . ? Sb4 S11 Sb5 96.8(5) . . ? As4' S11 Sb3 85.2(10) . 1_655 ? As5' S11 Sb3 81.2(5) . 1_655 ? Sb4 S11 Sb3 89.3(6) . 1_655 ? Sb5 S11 Sb3 81.3(5) . 1_655 ? As5 S12 Sb1 99.8(4) 2_645 2_645 ? As7 S13 Sb1 99.8(4) . . ? As5 S14 Tl5 104.0(5) 2_655 . ? As1 S15 As6 112.0(6) . . ? As1 S15 Sb1' 6.0(7) . . ? As6 S15 Sb1' 107.0(7) . . ? As6 S16 Sb2 101.3(4) 2_655 2_655 ? As2 S17 Sb2' 5.2(10) . . ? As2 S17 As5 107.4(5) . 4_565 ? Sb2' S17 As5 102.4(10) . 4_565 ? As6 S18 As7 104.2(5) . . ? As7 S19 Sb2 102.7(4) . . ? As7 S19 Tl5 98.7(4) . 2_645 ? Sb2 S19 Tl5 95.7(3) . 2_645 ? As8 S20 As4' 99.8(10) . 1_455 ? As8 S20 Sb4 103.0(5) . 1_455 ? As4' S20 Sb4 4.5(10) 1_455 1_455 ? As1 S21 Sb1' 5.4(7) . . ? As1 S21 Sb1 101.5(5) . 2_645 ? Sb1' S21 Sb1 96.1(7) . 2_645 ? As2 S22 Sb2' 2.7(12) . . ? As2 S22 Sb2 102.0(5) . 2_655 ? Sb2' S22 Sb2 99.7(10) . 2_655 ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 23.33 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 4.302 _refine_diff_density_min -2.138 _refine_diff_density_rms 0.534