data_centr _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Bi2 O16 S4 Tl2' _chemical_formula_weight 1210.94 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Bi' 'Bi' -4.1077 10.2566 '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' '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, -z' _cell_length_a 7.378(3) _cell_length_b 10.657(3) _cell_length_c 10.657(3) _cell_angle_alpha 61.31(3) _cell_angle_beta 70.964(7) _cell_angle_gamma 70.964(7) _cell_volume 680.2(4) _cell_formula_units_Z 2 _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 5.913 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1040 _exptl_absorpt_coefficient_mu 50.119 _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 6010 _diffrn_reflns_av_R_equivalents 0.0468 _diffrn_reflns_av_sigmaI/netI 0.0664 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 2.23 _diffrn_reflns_theta_max 27.99 _reflns_number_total 2569 _reflns_number_gt 1425 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0856P)^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 SHELXL _refine_ls_extinction_coef 0.00085(16) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 2569 _refine_ls_number_parameters 125 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0909 _refine_ls_R_factor_gt 0.0546 _refine_ls_wR_factor_ref 0.1699 _refine_ls_wR_factor_gt 0.1565 _refine_ls_goodness_of_fit_ref 1.033 _refine_ls_restrained_S_all 1.033 _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 Bi1 Bi -0.0301(3) 0.2804(2) 0.2499(3) 0.0170(5) Uani 1 1 d . . . Bi2 Bi 0.4696(3) -0.2197(2) 0.2501(3) 0.0176(5) Uani 1 1 d . . . Tl1 Tl 0.0000 0.5000 0.5000 0.0276(10) Uani 1 2 d S . . Tl2 Tl 0.5000 0.0000 0.5000 0.0244(10) Uani 1 2 d S . . Tl3 Tl 0.5000 0.5000 0.0000 0.0280(10) Uani 1 2 d S . . Tl4 Tl 0.0000 0.0000 0.0000 0.0244(10) Uani 1 2 d S . . S1 S 0.0432(16) -0.1080(13) 0.3880(17) 0.013(2) Uiso 1 1 d . . . S2 S 0.4518(14) 0.1162(12) 0.1144(15) 0.007(2) Uiso 1 1 d . . . S3 S -0.4602(16) 0.3925(13) 0.3848(17) 0.012(2) Uiso 1 1 d . . . S4 S -0.0583(17) 0.6197(13) 0.1134(18) 0.016(3) Uiso 1 1 d . . . O1 O 0.216(4) -0.094(3) 0.416(3) 0.012(6) Uiso 1 1 d . . . O2 O -0.286(3) 0.395(3) 0.409(3) 0.009(5) Uiso 1 1 d . . . O3 O -0.161(4) 0.541(3) 0.090(3) 0.013(7) Uiso 1 1 d . . . O4 O 0.335(3) 0.053(3) 0.087(3) 0.007(6) Uiso 1 1 d . . . O5 O 0.557(5) 0.199(4) -0.016(4) 0.029(9) Uiso 1 1 d . . . O6 O 0.332(4) 0.200(3) 0.197(3) 0.018(6) Uiso 1 1 d . . . O7 O -0.183(4) 0.721(3) 0.180(3) 0.010(6) Uiso 1 1 d . . . O8 O -0.575(4) 0.531(3) 0.308(3) 0.011(6) Uiso 1 1 d . . . O9 O -0.073(4) 0.055(3) 0.310(3) 0.016(6) Uiso 1 1 d . . . O10 O 0.112(4) -0.195(3) 0.291(3) 0.014(6) Uiso 1 1 d . . . O11 O 0.592(4) 0.015(3) 0.190(3) 0.014(6) Uiso 1 1 d . . . O12 O -0.396(5) 0.320(4) 0.300(4) 0.036(9) Uiso 1 1 d . . . O13 O -0.576(5) 0.327(4) 0.504(4) 0.038(9) Uiso 1 1 d . . . O14 O -0.087(3) -0.191(3) 0.538(3) 0.011(5) Uiso 1 1 d . . . O15 O -0.058(4) 0.281(3) 0.032(3) 0.016(6) Uiso 1 1 d . . . O16 O 0.083(4) 0.484(3) 0.209(3) 0.022(7) Uiso 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 Bi1 0.0148(10) 0.0191(10) 0.0211(11) -0.0097(10) -0.0068(8) -0.0031(8) Bi2 0.0150(10) 0.0201(11) 0.0218(11) -0.0101(10) -0.0058(8) -0.0044(8) Tl1 0.0346(19) 0.0282(18) 0.027(3) -0.016(2) -0.0082(19) -0.0068(17) Tl2 0.0113(13) 0.0306(17) 0.035(3) -0.015(2) -0.0054(16) -0.0055(15) Tl3 0.036(2) 0.0251(17) 0.027(3) -0.0097(19) -0.0128(19) -0.0064(17) Tl4 0.0126(14) 0.0257(17) 0.035(3) -0.0097(19) -0.0100(16) -0.0042(15) _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 Bi1 O9 2.27(3) . ? Bi1 O14 2.33(2) 2_556 ? Bi1 O16 2.37(3) . ? Bi1 O15 2.39(3) . ? Bi1 O6 2.49(3) . ? Bi1 O12 2.51(3) . ? Bi1 O2 2.51(2) . ? Bi1 O3 2.51(3) . ? Bi1 S3 3.125(13) . ? Bi2 O7 2.38(2) 1_645 ? Bi2 O5 2.47(3) 2_655 ? Bi2 O10 2.47(2) . ? Bi2 O8 2.53(3) 1_645 ? Bi2 O13 2.58(3) 2_556 ? Bi2 O4 2.61(3) . ? Bi2 O1 2.63(3) . ? Bi2 O11 2.65(3) . ? Bi2 S1 3.114(13) . ? Bi2 S2 3.126(11) . ? Tl1 O16 3.04(3) . ? Tl1 O16 3.04(3) 2_566 ? Tl1 O13 3.07(3) 1_655 ? Tl1 O13 3.07(3) 2_466 ? Tl1 O10 3.14(3) 2_556 ? Tl1 O10 3.14(3) 1_565 ? Tl1 O8 3.16(3) 1_655 ? Tl1 O8 3.16(3) 2_466 ? Tl2 O11 3.08(3) . ? Tl2 O11 3.08(3) 2_656 ? Tl2 O14 3.09(2) 1_655 ? Tl2 O14 3.09(2) 2_556 ? Tl2 O1 3.10(2) 2_656 ? Tl2 O1 3.10(2) . ? Tl3 O12 3.04(4) 1_655 ? Tl3 O12 3.04(4) 2_565 ? Tl3 O16 3.16(3) 2_665 ? Tl3 O16 3.16(3) . ? Tl4 O10 3.00(3) 2 ? Tl4 O10 3.00(3) . ? Tl4 O11 3.03(3) 2_655 ? Tl4 O11 3.03(3) 1_455 ? Tl4 O15 3.05(3) 2 ? Tl4 O15 3.05(3) . ? Tl4 O7 3.13(2) 1_545 ? Tl4 O7 3.13(2) 2_565 ? S1 O1 1.47(3) . ? S1 O10 1.56(3) . ? S1 O14 1.57(3) . ? S1 O9 1.60(3) . ? S2 O5 1.37(4) . ? S2 O11 1.37(3) . ? S2 O4 1.42(2) . ? S2 O6 1.45(3) . ? S3 O13 1.29(4) . ? S3 O12 1.34(4) . ? S3 O2 1.40(2) . ? S3 O8 1.43(3) . ? S4 O3 1.45(3) . ? S4 O7 1.48(3) . ? S4 O15 1.55(3) 2_565 ? S4 O16 1.59(3) . ? O5 Bi2 2.47(3) 2_655 ? O7 Bi2 2.38(2) 1_465 ? O7 Tl4 3.13(2) 1_565 ? O8 Bi2 2.53(3) 1_465 ? O8 Tl1 3.16(3) 1_455 ? O10 Tl1 3.14(3) 1_545 ? O11 Tl4 3.03(3) 1_655 ? O12 Tl3 3.04(4) 1_455 ? O13 Bi2 2.58(3) 2_556 ? O13 Tl1 3.07(3) 1_455 ? O14 Bi1 2.33(2) 2_556 ? O14 Tl2 3.09(2) 1_455 ? O15 S4 1.55(3) 2_565 ? 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 O9 Bi1 O14 90.7(9) . 2_556 ? O9 Bi1 O16 166.5(10) . . ? O14 Bi1 O16 79.0(9) 2_556 . ? O9 Bi1 O15 72.9(9) . . ? O14 Bi1 O15 156.1(9) 2_556 . ? O16 Bi1 O15 114.0(9) . . ? O9 Bi1 O6 91.6(10) . . ? O14 Bi1 O6 70.5(9) 2_556 . ? O16 Bi1 O6 76.8(10) . . ? O15 Bi1 O6 92.3(10) . . ? O9 Bi1 O12 78.4(11) . . ? O14 Bi1 O12 112.1(11) 2_556 . ? O16 Bi1 O12 113.5(11) . . ? O15 Bi1 O12 82.1(11) . . ? O6 Bi1 O12 169.6(11) . . ? O9 Bi1 O2 111.0(9) . . ? O14 Bi1 O2 74.2(8) 2_556 . ? O16 Bi1 O2 74.8(9) . . ? O15 Bi1 O2 127.5(9) . . ? O6 Bi1 O2 138.0(8) . . ? O12 Bi1 O2 50.3(10) . . ? O9 Bi1 O3 137.0(9) . . ? O14 Bi1 O3 128.7(9) 2_556 . ? O16 Bi1 O3 56.0(9) . . ? O15 Bi1 O3 73.2(9) . . ? O6 Bi1 O3 115.3(10) . . ? O12 Bi1 O3 71.6(11) . . ? O2 Bi1 O3 71.6(9) . . ? O9 Bi1 S3 95.6(7) . . ? O14 Bi1 S3 94.8(7) 2_556 . ? O16 Bi1 S3 94.0(8) . . ? O15 Bi1 S3 103.8(7) . . ? O6 Bi1 S3 163.7(7) . . ? O12 Bi1 S3 24.5(8) . . ? O2 Bi1 S3 25.9(6) . . ? O3 Bi1 S3 68.1(7) . . ? O7 Bi2 O5 89.2(10) 1_645 2_655 ? O7 Bi2 O10 165.8(9) 1_645 . ? O5 Bi2 O10 79.5(10) 2_655 . ? O7 Bi2 O8 94.1(8) 1_645 1_645 ? O5 Bi2 O8 75.5(9) 2_655 1_645 ? O10 Bi2 O8 74.9(9) . 1_645 ? O7 Bi2 O13 78.0(10) 1_645 2_556 ? O5 Bi2 O13 159.9(12) 2_655 2_556 ? O10 Bi2 O13 110.3(11) . 2_556 ? O8 Bi2 O13 89.8(9) 1_645 2_556 ? O7 Bi2 O4 110.4(8) 1_645 . ? O5 Bi2 O4 70.2(10) 2_655 . ? O10 Bi2 O4 73.9(9) . . ? O8 Bi2 O4 136.9(8) 1_645 . ? O13 Bi2 O4 128.8(10) 2_556 . ? O7 Bi2 O1 136.3(8) 1_645 . ? O5 Bi2 O1 127.9(10) 2_655 . ? O10 Bi2 O1 57.7(8) . . ? O8 Bi2 O1 115.0(9) 1_645 . ? O13 Bi2 O1 70.6(10) 2_556 . ? O4 Bi2 O1 70.5(9) . . ? O7 Bi2 O11 74.7(8) 1_645 . ? O5 Bi2 O11 106.8(9) 2_655 . ? O10 Bi2 O11 116.7(9) . . ? O8 Bi2 O11 168.4(8) 1_645 . ? O13 Bi2 O11 85.0(9) 2_556 . ? O4 Bi2 O11 52.5(7) . . ? O1 Bi2 O11 73.1(8) . . ? O7 Bi2 S1 164.4(6) 1_645 . ? O5 Bi2 S1 104.3(8) 2_655 . ? O10 Bi2 S1 29.7(6) . . ? O8 Bi2 S1 96.8(6) 1_645 . ? O13 Bi2 S1 90.9(8) 2_556 . ? O4 Bi2 S1 68.2(6) . . ? O1 Bi2 S1 28.1(6) . . ? O11 Bi2 S1 93.7(6) . . ? O7 Bi2 S2 93.9(6) 1_645 . ? O5 Bi2 S2 90.4(8) 2_655 . ? O10 Bi2 S2 94.6(7) . . ? O8 Bi2 S2 163.6(6) 1_645 . ? O13 Bi2 S2 105.8(8) 2_556 . ? O4 Bi2 S2 26.9(5) . . ? O1 Bi2 S2 67.3(7) . . ? O11 Bi2 S2 25.8(6) . . ? S1 Bi2 S2 78.5(3) . . ? O16 Tl1 O16 180.000(3) . 2_566 ? O16 Tl1 O13 83.0(8) . 1_655 ? O16 Tl1 O13 97.0(8) 2_566 1_655 ? O16 Tl1 O13 97.0(8) . 2_466 ? O16 Tl1 O13 83.0(8) 2_566 2_466 ? O13 Tl1 O13 180.000(2) 1_655 2_466 ? O16 Tl1 O10 99.0(8) . 2_556 ? O16 Tl1 O10 81.0(8) 2_566 2_556 ? O13 Tl1 O10 84.6(8) 1_655 2_556 ? O13 Tl1 O10 95.4(8) 2_466 2_556 ? O16 Tl1 O10 81.0(8) . 1_565 ? O16 Tl1 O10 99.0(8) 2_566 1_565 ? O13 Tl1 O10 95.4(8) 1_655 1_565 ? O13 Tl1 O10 84.6(8) 2_466 1_565 ? O10 Tl1 O10 180.0(8) 2_556 1_565 ? O16 Tl1 O8 64.1(7) . 1_655 ? O16 Tl1 O8 115.9(7) 2_566 1_655 ? O13 Tl1 O8 41.0(8) 1_655 1_655 ? O13 Tl1 O8 139.0(8) 2_466 1_655 ? O10 Tl1 O8 122.2(7) 2_556 1_655 ? O10 Tl1 O8 57.8(7) 1_565 1_655 ? O16 Tl1 O8 115.9(7) . 2_466 ? O16 Tl1 O8 64.1(7) 2_566 2_466 ? O13 Tl1 O8 139.0(8) 1_655 2_466 ? O13 Tl1 O8 41.0(8) 2_466 2_466 ? O10 Tl1 O8 57.8(7) 2_556 2_466 ? O10 Tl1 O8 122.2(7) 1_565 2_466 ? O8 Tl1 O8 180.000(1) 1_655 2_466 ? O11 Tl2 O11 180.000(1) . 2_656 ? O11 Tl2 O14 88.9(7) . 1_655 ? O11 Tl2 O14 91.1(7) 2_656 1_655 ? O11 Tl2 O14 91.1(7) . 2_556 ? O11 Tl2 O14 88.9(7) 2_656 2_556 ? O14 Tl2 O14 180.000(1) 1_655 2_556 ? O11 Tl2 O1 118.9(7) . 2_656 ? O11 Tl2 O1 61.1(7) 2_656 2_656 ? O14 Tl2 O1 60.0(6) 1_655 2_656 ? O14 Tl2 O1 120.0(6) 2_556 2_656 ? O11 Tl2 O1 61.1(7) . . ? O11 Tl2 O1 118.9(7) 2_656 . ? O14 Tl2 O1 120.0(6) 1_655 . ? O14 Tl2 O1 60.0(6) 2_556 . ? O1 Tl2 O1 180.000(1) 2_656 . ? O12 Tl3 O12 180.000(1) 1_655 2_565 ? O12 Tl3 O16 102.1(8) 1_655 2_665 ? O12 Tl3 O16 77.9(8) 2_565 2_665 ? O12 Tl3 O16 77.9(8) 1_655 . ? O12 Tl3 O16 102.1(8) 2_565 . ? O16 Tl3 O16 180.000(1) 2_665 . ? O10 Tl4 O10 180.0(18) 2 . ? O10 Tl4 O11 81.9(7) 2 2_655 ? O10 Tl4 O11 98.1(7) . 2_655 ? O10 Tl4 O11 98.1(7) 2 1_455 ? O10 Tl4 O11 81.9(7) . 1_455 ? O11 Tl4 O11 180.0 2_655 1_455 ? O10 Tl4 O15 93.9(7) 2 2 ? O10 Tl4 O15 86.1(7) . 2 ? O11 Tl4 O15 78.7(7) 2_655 2 ? O11 Tl4 O15 101.3(7) 1_455 2 ? O10 Tl4 O15 86.1(7) 2 . ? O10 Tl4 O15 93.9(7) . . ? O11 Tl4 O15 101.3(7) 2_655 . ? O11 Tl4 O15 78.7(7) 1_455 . ? O15 Tl4 O15 180.0(12) 2 . ? O10 Tl4 O7 114.7(7) 2 1_545 ? O10 Tl4 O7 65.3(7) . 1_545 ? O11 Tl4 O7 120.4(7) 2_655 1_545 ? O11 Tl4 O7 59.6(7) 1_455 1_545 ? O15 Tl4 O7 45.3(7) 2 1_545 ? O15 Tl4 O7 134.7(7) . 1_545 ? O10 Tl4 O7 65.3(7) 2 2_565 ? O10 Tl4 O7 114.7(7) . 2_565 ? O11 Tl4 O7 59.6(7) 2_655 2_565 ? O11 Tl4 O7 120.4(7) 1_455 2_565 ? O15 Tl4 O7 134.7(7) 2 2_565 ? O15 Tl4 O7 45.3(7) . 2_565 ? O7 Tl4 O7 180.000(1) 1_545 2_565 ? O1 S1 O10 108.9(15) . . ? O1 S1 O14 108.6(17) . . ? O10 S1 O14 110.7(15) . . ? O1 S1 O9 105.8(16) . . ? O10 S1 O9 113.0(17) . . ? O14 S1 O9 109.6(15) . . ? O1 S1 Bi2 57.3(11) . . ? O10 S1 Bi2 51.7(10) . . ? O14 S1 Bi2 128.6(10) . . ? O9 S1 Bi2 121.7(13) . . ? O5 S2 O11 103.9(19) . . ? O5 S2 O4 109.0(19) . . ? O11 S2 O4 113.0(17) . . ? O5 S2 O6 112.2(19) . . ? O11 S2 O6 107.5(18) . . ? O4 S2 O6 111.2(16) . . ? O5 S2 Bi2 127.8(16) . . ? O11 S2 Bi2 57.4(12) . . ? O4 S2 Bi2 56.1(10) . . ? O6 S2 Bi2 119.9(14) . . ? O13 S3 O12 111(2) . . ? O13 S3 O2 113(2) . . ? O12 S3 O2 102.6(19) . . ? O13 S3 O8 106.4(19) . . ? O12 S3 O8 107(2) . . ? O2 S3 O8 116.5(16) . . ? O13 S3 Bi1 130.6(17) . . ? O12 S3 Bi1 51.0(15) . . ? O2 S3 Bi1 51.8(11) . . ? O8 S3 Bi1 122.7(14) . . ? O3 S4 O7 115.7(16) . . ? O3 S4 O15 111.8(18) . 2_565 ? O7 S4 O15 103.6(15) . 2_565 ? O3 S4 O16 98.1(16) . . ? O7 S4 O16 116.1(18) . . ? O15 S4 O16 111.8(16) 2_565 . ? S1 O1 Bi2 94.7(13) . . ? S1 O1 Tl2 164.5(15) . . ? Bi2 O1 Tl2 99.9(8) . . ? S3 O2 Bi1 102.3(14) . . ? S4 O3 Bi1 101.6(14) . . ? S2 O4 Bi2 97.0(12) . . ? S2 O5 Bi2 121.5(18) . 2_655 ? S2 O6 Bi1 128.8(15) . . ? S4 O7 Bi2 129.8(14) . 1_465 ? S4 O7 Tl4 103.8(13) . 1_565 ? Bi2 O7 Tl4 112.2(9) 1_465 1_565 ? S3 O8 Bi2 126.9(15) . 1_465 ? S3 O8 Tl1 101.7(14) . 1_455 ? Bi2 O8 Tl1 107.3(9) 1_465 1_455 ? S1 O9 Bi1 134.5(15) . . ? S1 O10 Bi2 98.6(12) . . ? S1 O10 Tl4 109.5(14) . . ? Bi2 O10 Tl4 106.5(10) . . ? S1 O10 Tl1 105.1(15) . 1_545 ? Bi2 O10 Tl1 109.5(9) . 1_545 ? Tl4 O10 Tl1 124.6(8) . 1_545 ? S2 O11 Bi2 96.8(14) . . ? S2 O11 Tl4 113.1(15) . 1_655 ? Bi2 O11 Tl4 107.5(9) . 1_655 ? S2 O11 Tl2 110.6(15) . . ? Bi2 O11 Tl2 100.0(8) . . ? Tl4 O11 Tl2 124.2(8) 1_655 . ? S3 O12 Bi1 104.5(18) . . ? S3 O12 Tl3 113(2) . 1_455 ? Bi1 O12 Tl3 104.4(13) . 1_455 ? S3 O13 Bi2 119(2) . 2_556 ? S3 O13 Tl1 110.3(19) . 1_455 ? Bi2 O13 Tl1 115.2(13) 2_556 1_455 ? S1 O14 Bi1 118.3(13) . 2_556 ? S1 O14 Tl2 101.9(11) . 1_455 ? Bi1 O14 Tl2 123.2(10) 2_556 1_455 ? S4 O15 Bi1 116.1(15) 2_565 . ? S4 O15 Tl4 104.8(14) 2_565 . ? Bi1 O15 Tl4 122.5(11) . . ? S4 O16 Bi1 103.7(14) . . ? S4 O16 Tl1 106.8(15) . . ? Bi1 O16 Tl1 108.2(11) . . ? S4 O16 Tl3 103.7(15) . . ? Bi1 O16 Tl3 111.5(11) . . ? Tl1 O16 Tl3 121.3(9) . . ? _diffrn_measured_fraction_theta_max 0.783 _diffrn_reflns_theta_full 27.99 _diffrn_measured_fraction_theta_full 0.783 _refine_diff_density_max 4.969 _refine_diff_density_min -3.566 _refine_diff_density_rms 0.544