data_Sn12In19(Se,S)41 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'In19 S17 Se24 Sn12' _chemical_formula_weight 6045.92 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' 'Se' 'Se' -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'In' 'In' -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Sn' 'Sn' -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting 'Monoclinic' _symmetry_space_group_name_H-M 'C2/m ' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 56.29(4) _cell_length_b 3.924(3) _cell_length_c 15.916(10) _cell_angle_alpha 90.00 _cell_angle_beta 102.559(10) _cell_angle_gamma 90.00 _cell_volume 3432(4) _cell_formula_units_Z 2 _cell_measurement_temperature 300(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 5.851 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5238 _exptl_absorpt_coefficient_mu 23.775 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 300(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 6895 _diffrn_reflns_av_R_equivalents 0.0818 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -56 _diffrn_reflns_limit_h_max 42 _diffrn_reflns_limit_k_min -3 _diffrn_reflns_limit_k_max 3 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 1.31 _diffrn_reflns_theta_max 20.90 _reflns_number_total 2032 _reflns_number_gt 1615 _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^)+(0.0510P)^2^+320.5602P] 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 2032 _refine_ls_number_parameters 240 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0561 _refine_ls_wR_factor_ref 0.1306 _refine_ls_wR_factor_gt 0.1231 _refine_ls_goodness_of_fit_ref 1.023 _refine_ls_restrained_S_all 1.023 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group In1 In 0.23094(4) 0.0000 0.18203(14) 0.0235(6) Uani 1 2 d S . . In2 In 0.0000 0.5000 0.5000 0.0219(8) Uani 1 4 d S . . In3 In 0.41479(4) 0.0000 0.34497(14) 0.0229(6) Uani 1 2 d S . . In4 In 0.37226(4) 0.5000 0.47125(14) 0.0204(6) Uani 1 2 d S . . In5 In 0.35905(4) 0.5000 0.20390(15) 0.0223(6) Uani 1 2 d S . . In6 In 0.31657(4) 0.0000 0.32933(14) 0.0198(6) Uani 1 2 d S . . In7 In 0.24952(4) 0.5000 0.39722(14) 0.0201(6) Uani 1 2 d S . . In8 In 0.03980(4) 0.0000 0.14152(14) 0.0195(6) Uani 1 2 d S . . In9 In 0.48275(5) 0.5000 0.29200(15) 0.0334(7) Uani 1 2 d S . . In10 In 0.47629(4) 0.0000 0.07812(14) 0.0209(6) Uani 1 2 d S . . Sn1 Sn 0.39970(4) 0.0000 0.06055(15) 0.0281(7) Uani 1 2 d S . . Sn2 Sn 0.28617(5) 0.0000 0.04566(17) 0.0379(7) Uani 1 2 d S . . Sn3 Sn 0.17724(8) 0.5000 0.3903(2) 0.0874(13) Uani 1 2 d S . . Sn4 Sn 0.06653(8) -0.5000 0.3852(2) 0.0790(12) Uani 1 2 d S . . Sn5 Sn 0.11155(8) 0.5000 0.2326(3) 0.0906(14) Uani 1 2 d S . . Sn6a Sn 0.16638(12) -0.5000 0.1322(7) 0.0548(13) Uiso 0.542(10) 2 d SP . . Sn6b Sn 0.16128(14) -0.5000 0.0875(8) 0.0548(13) Uiso 0.458(10) 2 d SP . . Se1 Se 0.21086(9) 0.5000 0.2542(3) 0.024(2) Uani 0.43(3) 2 d SP . . S1 S 0.21086(9) 0.5000 0.2542(3) 0.024(2) Uani 0.57(3) 2 d SP . . Se2 Se 0.31380(7) 0.5000 0.2131(3) 0.0184(19) Uani 0.62(2) 2 d SP . . S2 S 0.31380(7) 0.5000 0.2131(3) 0.0184(19) Uani 0.38(2) 2 d SP . . Se3 Se 0.15478(6) 0.0000 0.2687(2) 0.0252(17) Uani 0.89(3) 2 d SP . . S3 S 0.15478(6) 0.0000 0.2687(2) 0.0252(17) Uani 0.11(3) 2 d SP . . Se4 Se 0.46264(9) 0.0000 0.3597(3) 0.022(3) Uani 0.35(3) 2 d SP . . S4 S 0.46264(9) 0.0000 0.3597(3) 0.022(3) Uani 0.65(3) 2 d SP . . Se5 Se 0.32528(7) 0.5000 0.4499(3) 0.022(2) Uani 0.58(3) 2 d SP . . S5 S 0.32528(7) 0.5000 0.4499(3) 0.022(2) Uani 0.42(3) 2 d SP . . Se6 Se 0.41854(8) 0.5000 0.4647(3) 0.022(2) Uani 0.55(2) 2 d SP . . S6 S 0.41854(8) 0.5000 0.4647(3) 0.022(2) Uani 0.45(2) 2 d SP . . Se7 Se 0.19323(9) 0.0000 0.0474(3) 0.027(2) Uani 0.47(3) 2 d SP . . S7 S 0.19323(9) 0.0000 0.0474(3) 0.027(2) Uani 0.53(3) 2 d SP . . Se8 Se 0.02004(7) 0.0000 0.4191(3) 0.0185(19) Uani 0.62(3) 2 d SP . . S8 S 0.02004(7) 0.0000 0.4191(3) 0.0185(19) Uani 0.38(3) 2 d SP . . Se9 Se 0.11626(6) 0.0000 0.0555(2) 0.0235(16) Uani 0.87(2) 2 d SP . . S9 S 0.11626(6) 0.0000 0.0555(2) 0.0235(16) Uani 0.13(2) 2 d SP . . Se10 Se 0.40613(8) 0.5000 0.2303(3) 0.020(2) Uani 0.51(3) 2 d SP . . S10 S 0.40613(8) 0.5000 0.2303(3) 0.020(2) Uani 0.49(3) 2 d SP . . Se11 Se 0.05870(8) 0.5000 0.0644(3) 0.023(2) Uani 0.60(2) 2 d SP . . S11 S 0.05870(8) 0.5000 0.0644(3) 0.023(2) Uani 0.40(2) 2 d SP . . Se12 Se 0.26891(8) 0.0000 0.3195(3) 0.017(2) Uani 0.47(3) 2 d SP . . S12 S 0.26891(8) 0.0000 0.3195(3) 0.017(2) Uani 0.53(3) 2 d SP . . Se13 Se 0.35475(8) 0.0000 0.0923(3) 0.024(2) Uani 0.51(3) 2 d SP . . S13 S 0.35475(8) 0.0000 0.0923(3) 0.024(2) Uani 0.49(3) 2 d SP . . Se14 Se 0.12158(9) 0.5000 0.4148(3) 0.026(2) Uani 0.50(3) 2 d SP . . S14 S 0.12158(9) 0.5000 0.4148(3) 0.026(2) Uani 0.50(3) 2 d SP . . Se15 Se 0.07696(8) 0.0000 0.2718(3) 0.025(2) Uani 0.48(3) 2 d SP . . S15 S 0.07696(8) 0.0000 0.2718(3) 0.025(2) Uani 0.52(3) 2 d SP . . Se16 Se 0.22265(8) 0.0000 0.4500(3) 0.019(2) Uani 0.41(3) 2 d SP . . S16 S 0.22265(8) 0.0000 0.4500(3) 0.019(2) Uani 0.59(3) 2 d SP . . Se17 Se 0.45515(8) 0.5000 0.1418(3) 0.023(2) Uani 0.51(2) 2 d SP . . S17 S 0.45515(8) 0.5000 0.1418(3) 0.023(2) Uani 0.49(2) 2 d SP . . S18 S 0.36631(11) 0.0000 0.3413(4) 0.014(3) Uani 0.93(2) 2 d SP . . Se18 Se 0.36631(11) 0.0000 0.3413(4) 0.014(3) Uani 0.07(2) 2 d SP . . Se19 Se 0.5000 0.5000 0.0000 0.039(5) Uani 0.22(4) 4 d SP . . S19 S 0.5000 0.5000 0.0000 0.039(5) Uani 0.78(4) 4 d SP . . Se20 Se 0.51474(8) 0.0000 0.2143(3) 0.029(2) Uani 0.58(3) 2 d SP . . S20 S 0.51474(8) 0.0000 0.2143(3) 0.029(2) Uani 0.42(3) 2 d SP . . Se21 Se 0.25092(7) 0.5000 0.0979(3) 0.020(2) Uani 0.57(3) 2 d SP . . S21 S 0.25092(7) 0.5000 0.0979(3) 0.020(2) Uani 0.43(3) 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 In1 0.0297(14) 0.0198(14) 0.0214(14) 0.000 0.0060(11) 0.000 In2 0.033(2) 0.0164(19) 0.0163(18) 0.000 0.0061(15) 0.000 In3 0.0265(14) 0.0194(14) 0.0239(14) 0.000 0.0078(10) 0.000 In4 0.0162(13) 0.0192(14) 0.0265(14) 0.000 0.0065(10) 0.000 In5 0.0159(13) 0.0203(14) 0.0321(15) 0.000 0.0083(10) 0.000 In6 0.0197(13) 0.0148(13) 0.0256(14) 0.000 0.0063(10) 0.000 In7 0.0265(13) 0.0150(13) 0.0200(13) 0.000 0.0077(10) 0.000 In8 0.0227(13) 0.0154(13) 0.0191(13) 0.000 0.0017(10) 0.000 In9 0.0546(17) 0.0218(15) 0.0173(14) 0.000 -0.0067(12) 0.000 In10 0.0261(13) 0.0187(14) 0.0186(14) 0.000 0.0068(10) 0.000 Sn1 0.0391(15) 0.0156(14) 0.0318(15) 0.000 0.0123(11) 0.000 Sn2 0.0509(17) 0.0271(15) 0.0359(16) 0.000 0.0100(13) 0.000 Sn3 0.155(4) 0.040(2) 0.059(2) 0.000 0.004(2) 0.000 Sn4 0.154(4) 0.044(2) 0.044(2) 0.000 0.032(2) 0.000 Sn5 0.124(3) 0.067(3) 0.098(3) 0.000 0.062(3) 0.000 Se1 0.031(4) 0.021(4) 0.022(4) 0.000 0.008(2) 0.000 S1 0.031(4) 0.021(4) 0.022(4) 0.000 0.008(2) 0.000 Se2 0.017(3) 0.016(3) 0.024(3) 0.000 0.0070(18) 0.000 S2 0.017(3) 0.016(3) 0.024(3) 0.000 0.0070(18) 0.000 Se3 0.027(3) 0.024(3) 0.024(2) 0.000 0.0043(16) 0.000 S3 0.027(3) 0.024(3) 0.024(2) 0.000 0.0043(16) 0.000 Se4 0.021(4) 0.025(4) 0.020(4) 0.000 0.005(2) 0.000 S4 0.021(4) 0.025(4) 0.020(4) 0.000 0.005(2) 0.000 Se5 0.024(3) 0.020(3) 0.024(3) 0.000 0.006(2) 0.000 S5 0.024(3) 0.020(3) 0.024(3) 0.000 0.006(2) 0.000 Se6 0.022(3) 0.019(3) 0.026(3) 0.000 0.007(2) 0.000 S6 0.022(3) 0.019(3) 0.026(3) 0.000 0.007(2) 0.000 Se7 0.033(4) 0.020(4) 0.030(4) 0.000 0.009(2) 0.000 S7 0.033(4) 0.020(4) 0.030(4) 0.000 0.009(2) 0.000 Se8 0.020(3) 0.015(3) 0.023(3) 0.000 0.0093(18) 0.000 S8 0.020(3) 0.015(3) 0.023(3) 0.000 0.0093(18) 0.000 Se9 0.026(2) 0.025(3) 0.022(2) 0.000 0.0087(16) 0.000 S9 0.026(2) 0.025(3) 0.022(2) 0.000 0.0087(16) 0.000 Se10 0.023(3) 0.016(3) 0.022(3) 0.000 0.005(2) 0.000 S10 0.023(3) 0.016(3) 0.022(3) 0.000 0.005(2) 0.000 Se11 0.027(3) 0.021(3) 0.021(3) 0.000 0.0054(19) 0.000 S11 0.027(3) 0.021(3) 0.021(3) 0.000 0.0054(19) 0.000 Se12 0.017(3) 0.017(3) 0.020(3) 0.000 0.009(2) 0.000 S12 0.017(3) 0.017(3) 0.020(3) 0.000 0.009(2) 0.000 Se13 0.023(3) 0.021(3) 0.030(3) 0.000 0.007(2) 0.000 S13 0.023(3) 0.021(3) 0.030(3) 0.000 0.007(2) 0.000 Se14 0.041(4) 0.017(3) 0.020(3) 0.000 0.005(2) 0.000 S14 0.041(4) 0.017(3) 0.020(3) 0.000 0.005(2) 0.000 Se15 0.027(3) 0.023(3) 0.023(3) 0.000 0.000(2) 0.000 S15 0.027(3) 0.023(3) 0.023(3) 0.000 0.000(2) 0.000 Se16 0.021(3) 0.021(4) 0.016(3) 0.000 0.007(2) 0.000 S16 0.021(3) 0.021(4) 0.016(3) 0.000 0.007(2) 0.000 Se17 0.029(3) 0.022(3) 0.018(3) 0.000 0.007(2) 0.000 S17 0.029(3) 0.022(3) 0.018(3) 0.000 0.007(2) 0.000 S18 0.006(4) 0.018(5) 0.018(5) 0.000 0.006(3) 0.000 Se18 0.006(4) 0.018(5) 0.018(5) 0.000 0.006(3) 0.000 Se19 0.031(7) 0.043(8) 0.046(8) 0.000 0.012(5) 0.000 S19 0.031(7) 0.043(8) 0.046(8) 0.000 0.012(5) 0.000 Se20 0.036(3) 0.028(3) 0.026(3) 0.000 0.013(2) 0.000 S20 0.036(3) 0.028(3) 0.026(3) 0.000 0.013(2) 0.000 Se21 0.019(3) 0.018(3) 0.021(3) 0.000 0.0031(19) 0.000 S21 0.019(3) 0.018(3) 0.021(3) 0.000 0.0031(19) 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 In1 S1 2.648(4) 1_545 ? In1 Se1 2.648(4) 1_545 ? In1 Se1 2.648(4) . ? In1 Se7 2.668(6) . ? In1 Se12 2.705(5) . ? In1 Se21 2.750(3) . ? In1 S21 2.750(3) 1_545 ? In1 Se21 2.750(3) 1_545 ? In2 S4 2.715(5) 7_556 ? In2 Se4 2.715(5) 7_556 ? In2 S4 2.715(5) 3_455 ? In2 Se4 2.715(5) 3_455 ? In2 S8 2.723(3) 5_566 ? In2 Se8 2.723(3) 5_566 ? In2 S8 2.723(3) 5_556 ? In2 Se8 2.723(3) 5_556 ? In2 Se8 2.723(3) . ? In2 S8 2.723(3) 1_565 ? In2 Se8 2.723(3) 1_565 ? In3 S10 2.652(4) 1_545 ? In3 Se10 2.652(4) 1_545 ? In3 Se10 2.652(4) . ? In3 Se4 2.652(6) . ? In3 Se6 2.711(4) . ? In3 S6 2.711(4) 1_545 ? In3 Se6 2.711(4) 1_545 ? In3 S18 2.717(6) . ? In4 Se5 2.592(5) . ? In4 Se6 2.630(5) . ? In4 S14 2.643(4) 7_566 ? In4 Se14 2.643(4) 7_566 ? In4 S14 2.643(4) 7_556 ? In4 Se14 2.643(4) 7_556 ? In4 S18 2.818(5) . ? In4 Se18 2.818(5) 1_565 ? In4 S18 2.818(5) 1_565 ? In5 Se2 2.583(5) . ? In5 Se10 2.592(5) . ? In5 Se13 2.623(4) . ? In5 S13 2.623(4) 1_565 ? In5 Se13 2.623(4) 1_565 ? In5 Se18 2.900(5) 1_565 ? In5 S18 2.900(5) 1_565 ? In5 S18 2.900(5) . ? In6 Se12 2.653(5) . ? In6 S2 2.678(3) 1_545 ? In6 Se2 2.678(3) 1_545 ? In6 Se2 2.678(3) . ? In6 Se5 2.713(4) . ? In6 S5 2.713(4) 1_545 ? In6 Se5 2.713(4) 1_545 ? In6 S18 2.765(6) . ? In7 S16 2.591(5) 7_556 ? In7 Se16 2.591(5) 7_556 ? In7 S12 2.676(3) 1_565 ? In7 Se12 2.676(3) 1_565 ? In7 Se12 2.676(3) . ? In7 Se16 2.719(4) . ? In7 S16 2.719(4) 1_565 ? In7 Se16 2.719(4) 1_565 ? In7 Se1 2.786(5) . ? In8 Se15 2.605(5) . ? In8 Se11 2.657(3) . ? In8 S11 2.657(3) 1_545 ? In8 Se11 2.657(3) 1_545 ? In8 S20 2.809(4) 3_445 ? In8 Se20 2.809(4) 3_445 ? In8 S20 2.809(4) 3_455 ? In8 Se20 2.809(4) 3_455 ? In8 S19 2.810(3) 3_445 ? In8 Se19 2.810(3) 3_445 ? In9 Se17 2.552(5) . ? In9 S8 2.579(5) 3 ? In9 Se8 2.579(5) 3 ? In9 S4 2.612(4) 1_565 ? In9 Se4 2.612(4) 1_565 ? In9 Se4 2.612(4) . ? In9 Se20 3.097(4) . ? In9 Se20 3.097(4) 1_565 ? In10 S17 2.611(3) 1_545 ? In10 Se17 2.611(3) 1_545 ? In10 Se17 2.611(3) . ? In10 S11 2.661(5) 7 ? In10 Se11 2.661(5) 7 ? In10 Se20 2.710(5) . ? In10 Se19 2.8106(18) . ? In10 S19 2.8106(18) 1_545 ? In10 Se19 2.8106(18) 1_545 ? Sn1 Se13 2.685(5) . ? Sn1 S9 2.710(3) 7_545 ? Sn1 Se9 2.710(3) 7_545 ? Sn1 S9 2.710(3) 7 ? Sn1 Se9 2.710(3) 7 ? Sn2 S21 2.740(5) 7 ? Sn2 Se21 2.740(5) 7 ? Sn2 Se7 2.852(4) 7_545 ? Sn2 S7 2.852(4) 7_545 ? Sn2 Se7 2.852(4) 7 ? Sn2 S7 2.852(4) 7 ? Sn2 Se21 3.033(4) 1_545 ? Sn2 Se21 3.033(4) . ? Sn3 Se3 2.851(4) . ? Sn3 S3 2.851(4) 1_565 ? Sn3 Se3 2.851(4) 1_565 ? Sn4 S15 2.814(4) 1_545 ? Sn4 Se15 2.814(4) 1_545 ? Sn4 Se15 2.814(4) . ? Sn4 Se14 3.031(7) 1_545 ? Sn4 Se6 3.065(5) 7_556 ? Sn4 Se6 3.065(5) 7_546 ? Sn5 Se14 2.832(7) . ? Sn5 Se15 2.925(5) . ? Sn5 S15 2.925(5) 1_565 ? Sn5 Se15 2.925(5) 1_565 ? Se1 In1 2.648(4) 1_565 ? Se1 Sn6 2.815(10) 1_565 ? Se2 In6 2.678(3) 1_565 ? Se3 Sn3 2.851(4) 1_545 ? Se4 In9 2.612(4) 1_545 ? Se4 In2 2.715(5) 3_545 ? Se5 In6 2.713(4) 1_565 ? Se6 In3 2.711(4) 1_565 ? Se6 Sn4 3.065(5) 7_556 ? Se6 Sn4 3.065(5) 7_546 ? Se7 Sn2 2.852(4) 7_545 ? Se7 Sn2 2.852(4) 7 ? Se7 Sn7 2.827(6) 1_565 ? Se7 Sn7 2.827(6) . ? Se7 Sn6 2.974(6) 1_565 ? Se7 Sn6 2.974(6) . ? Se8 In9 2.579(5) 3_445 ? Se8 In2 2.723(3) 1_545 ? Se9 Sn1 2.710(3) 7_545 ? Se9 Sn1 2.710(3) 7 ? Se10 In3 2.652(4) 1_565 ? Se11 In8 2.657(3) 1_565 ? Se11 In10 2.661(5) 7 ? Se12 In7 2.676(3) 1_545 ? Se13 In5 2.623(4) 1_545 ? Se13 Sn7 2.806(13) 7_545 ? Se14 In4 2.643(4) 7_566 ? Se14 In4 2.643(4) 7_556 ? Se14 Sn4 3.031(7) 1_565 ? Se15 Sn4 2.814(4) 1_565 ? Se15 Sn5 2.925(5) 1_545 ? Se16 In7 2.591(5) 7_556 ? Se16 In7 2.719(3) 1_545 ? Se17 In10 2.611(3) 1_565 ? S18 In4 2.818(5) 1_545 ? S18 In5 2.900(5) 1_545 ? Se19 In10 2.8106(18) 1_565 ? Se19 In10 2.8106(18) 5_665 ? Se19 In10 2.8106(18) 5_655 ? Se19 In8 2.810(3) 7 ? Se19 In8 2.810(3) 3 ? Se20 In8 2.809(4) 3 ? Se20 In8 2.809(4) 3_545 ? Se20 In9 3.097(4) 1_545 ? Se21 Sn2 2.740(5) 7 ? Se21 In1 2.750(3) 1_565 ? Se21 Sn2 3.033(4) 1_565 ? Sn6 S1 2.815(10) 1_545 ? Sn6 Se1 2.815(10) 1_545 ? Sn6 S7 2.974(6) 1_545 ? Sn6 Se7 2.974(6) 1_545 ? Sn7 S7 2.827(6) 1_545 ? Sn7 Se7 2.827(6) 1_545 ? Sn7 Se13 2.806(13) 7_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 S1 In1 Se1 0.00(18) 1_545 1_545 ? S1 In1 Se1 95.63(17) 1_545 . ? Se1 In1 Se1 95.63(17) 1_545 . ? S1 In1 Se7 90.49(14) 1_545 . ? Se1 In1 Se7 90.49(14) 1_545 . ? Se1 In1 Se7 90.49(14) . . ? S1 In1 Se12 89.19(14) 1_545 . ? Se1 In1 Se12 89.19(14) 1_545 . ? Se1 In1 Se12 89.19(14) . . ? Se7 In1 Se12 179.52(15) . . ? S1 In1 Se21 176.64(15) 1_545 . ? Se1 In1 Se21 176.64(15) 1_545 . ? Se1 In1 Se21 86.61(11) . . ? Se7 In1 Se21 86.98(13) . . ? Se12 In1 Se21 93.36(12) . . ? S1 In1 S21 86.61(11) 1_545 1_545 ? Se1 In1 S21 86.61(11) 1_545 1_545 ? Se1 In1 S21 176.64(15) . 1_545 ? Se7 In1 S21 86.98(13) . 1_545 ? Se12 In1 S21 93.36(12) . 1_545 ? Se21 In1 S21 91.04(14) . 1_545 ? S1 In1 Se21 86.61(11) 1_545 1_545 ? Se1 In1 Se21 86.61(11) 1_545 1_545 ? Se1 In1 Se21 176.64(15) . 1_545 ? Se7 In1 Se21 86.98(13) . 1_545 ? Se12 In1 Se21 93.36(12) . 1_545 ? Se21 In1 Se21 91.04(14) . 1_545 ? S21 In1 Se21 0.00(18) 1_545 1_545 ? S4 In2 Se4 0.0(3) 7_556 7_556 ? S4 In2 S4 180.00(17) 7_556 3_455 ? Se4 In2 S4 180.00(17) 7_556 3_455 ? S4 In2 Se4 180.00(17) 7_556 3_455 ? Se4 In2 Se4 180.00(17) 7_556 3_455 ? S4 In2 Se4 0.00(17) 3_455 3_455 ? S4 In2 S8 86.41(12) 7_556 5_566 ? Se4 In2 S8 86.41(12) 7_556 5_566 ? S4 In2 S8 93.59(12) 3_455 5_566 ? Se4 In2 S8 93.59(12) 3_455 5_566 ? S4 In2 Se8 86.41(12) 7_556 5_566 ? Se4 In2 Se8 86.41(12) 7_556 5_566 ? S4 In2 Se8 93.59(12) 3_455 5_566 ? Se4 In2 Se8 93.59(12) 3_455 5_566 ? S8 In2 Se8 0.00(17) 5_566 5_566 ? S4 In2 S8 86.41(12) 7_556 5_556 ? Se4 In2 S8 86.41(12) 7_556 5_556 ? S4 In2 S8 93.59(12) 3_455 5_556 ? Se4 In2 S8 93.59(12) 3_455 5_556 ? S8 In2 S8 92.21(12) 5_566 5_556 ? Se8 In2 S8 92.21(12) 5_566 5_556 ? S4 In2 Se8 86.41(12) 7_556 5_556 ? Se4 In2 Se8 86.41(12) 7_556 5_556 ? S4 In2 Se8 93.59(12) 3_455 5_556 ? Se4 In2 Se8 93.59(12) 3_455 5_556 ? S8 In2 Se8 92.21(12) 5_566 5_556 ? Se8 In2 Se8 92.21(12) 5_566 5_556 ? S8 In2 Se8 0.00(14) 5_556 5_556 ? S4 In2 Se8 93.59(12) 7_556 . ? Se4 In2 Se8 93.59(12) 7_556 . ? S4 In2 Se8 86.41(12) 3_455 . ? Se4 In2 Se8 86.41(12) 3_455 . ? S8 In2 Se8 180.00(17) 5_566 . ? Se8 In2 Se8 180.00(17) 5_566 . ? S8 In2 Se8 87.79(12) 5_556 . ? Se8 In2 Se8 87.79(12) 5_556 . ? S4 In2 S8 93.59(12) 7_556 1_565 ? Se4 In2 S8 93.59(12) 7_556 1_565 ? S4 In2 S8 86.41(12) 3_455 1_565 ? Se4 In2 S8 86.41(12) 3_455 1_565 ? S8 In2 S8 87.79(12) 5_566 1_565 ? Se8 In2 S8 87.79(12) 5_566 1_565 ? S8 In2 S8 180.00(14) 5_556 1_565 ? Se8 In2 S8 180.00(14) 5_556 1_565 ? Se8 In2 S8 92.21(12) . 1_565 ? S4 In2 Se8 93.59(12) 7_556 1_565 ? Se4 In2 Se8 93.59(12) 7_556 1_565 ? S4 In2 Se8 86.41(12) 3_455 1_565 ? Se4 In2 Se8 86.41(12) 3_455 1_565 ? S8 In2 Se8 87.79(12) 5_566 1_565 ? Se8 In2 Se8 87.79(12) 5_566 1_565 ? S8 In2 Se8 180.00(14) 5_556 1_565 ? Se8 In2 Se8 180.00(14) 5_556 1_565 ? Se8 In2 Se8 92.21(12) . 1_565 ? S8 In2 Se8 0.00(17) 1_565 1_565 ? S10 In3 Se10 0.0(3) 1_545 1_545 ? S10 In3 Se10 95.45(17) 1_545 . ? Se10 In3 Se10 95.45(17) 1_545 . ? S10 In3 Se4 95.27(13) 1_545 . ? Se10 In3 Se4 95.27(13) 1_545 . ? Se10 In3 Se4 95.27(13) . . ? S10 In3 Se6 173.63(16) 1_545 . ? Se10 In3 Se6 173.63(16) 1_545 . ? Se10 In3 Se6 85.57(11) . . ? Se4 In3 Se6 90.89(13) . . ? S10 In3 S6 85.57(11) 1_545 1_545 ? Se10 In3 S6 85.57(11) 1_545 1_545 ? Se10 In3 S6 173.63(16) . 1_545 ? Se4 In3 S6 90.89(13) . 1_545 ? Se6 In3 S6 92.73(16) . 1_545 ? S10 In3 Se6 85.57(11) 1_545 1_545 ? Se10 In3 Se6 85.57(11) 1_545 1_545 ? Se10 In3 Se6 173.63(16) . 1_545 ? Se4 In3 Se6 90.89(13) . 1_545 ? Se6 In3 Se6 92.73(16) . 1_545 ? S6 In3 Se6 0.00(18) 1_545 1_545 ? S10 In3 S18 87.23(14) 1_545 . ? Se10 In3 S18 87.23(14) 1_545 . ? Se10 In3 S18 87.23(14) . . ? Se4 In3 S18 176.3(2) . . ? Se6 In3 S18 86.54(14) . . ? S6 In3 S18 86.54(14) 1_545 . ? Se6 In3 S18 86.54(14) 1_545 . ? Se5 In4 Se6 170.41(17) . . ? Se5 In4 S14 93.91(14) . 7_566 ? Se6 In4 S14 92.52(14) . 7_566 ? Se5 In4 Se14 93.91(14) . 7_566 ? Se6 In4 Se14 92.52(14) . 7_566 ? S14 In4 Se14 0.0(2) 7_566 7_566 ? Se5 In4 S14 93.91(14) . 7_556 ? Se6 In4 S14 92.52(14) . 7_556 ? S14 In4 S14 95.86(18) 7_566 7_556 ? Se14 In4 S14 95.86(18) 7_566 7_556 ? Se5 In4 Se14 93.91(14) . 7_556 ? Se6 In4 Se14 92.52(14) . 7_556 ? S14 In4 Se14 95.86(18) 7_566 7_556 ? Se14 In4 Se14 95.86(18) 7_566 7_556 ? S14 In4 Se14 0.0(2) 7_556 7_556 ? Se5 In4 S18 87.05(15) . . ? Se6 In4 S18 86.07(15) . . ? S14 In4 S18 176.01(14) 7_566 . ? Se14 In4 S18 176.01(14) 7_566 . ? S14 In4 S18 87.92(13) 7_556 . ? Se14 In4 S18 87.92(13) 7_556 . ? Se5 In4 Se18 87.05(15) . 1_565 ? Se6 In4 Se18 86.07(15) . 1_565 ? S14 In4 Se18 87.92(13) 7_566 1_565 ? Se14 In4 Se18 87.92(13) 7_566 1_565 ? S14 In4 Se18 176.01(14) 7_556 1_565 ? Se14 In4 Se18 176.01(14) 7_556 1_565 ? S18 In4 Se18 88.3(2) . 1_565 ? Se5 In4 S18 87.05(15) . 1_565 ? Se6 In4 S18 86.07(15) . 1_565 ? S14 In4 S18 87.92(13) 7_566 1_565 ? Se14 In4 S18 87.92(13) 7_566 1_565 ? S14 In4 S18 176.01(14) 7_556 1_565 ? Se14 In4 S18 176.01(14) 7_556 1_565 ? S18 In4 S18 88.3(2) . 1_565 ? Se18 In4 S18 0.00(19) 1_565 1_565 ? Se2 In5 Se10 167.72(17) . . ? Se2 In5 Se13 95.26(13) . . ? Se10 In5 Se13 92.88(13) . . ? Se2 In5 S13 95.26(13) . 1_565 ? Se10 In5 S13 92.88(13) . 1_565 ? Se13 In5 S13 96.86(18) . 1_565 ? Se2 In5 Se13 95.26(13) . 1_565 ? Se10 In5 Se13 92.88(13) . 1_565 ? Se13 In5 Se13 96.86(18) . 1_565 ? S13 In5 Se13 0.00(16) 1_565 1_565 ? Se2 In5 Se18 86.34(14) . 1_565 ? Se10 In5 Se18 84.63(15) . 1_565 ? Se13 In5 Se18 173.80(15) . 1_565 ? S13 In5 Se18 88.95(13) 1_565 1_565 ? Se13 In5 Se18 88.95(13) 1_565 1_565 ? Se2 In5 S18 86.34(14) . 1_565 ? Se10 In5 S18 84.63(15) . 1_565 ? Se13 In5 S18 173.80(15) . 1_565 ? S13 In5 S18 88.95(13) 1_565 1_565 ? Se13 In5 S18 88.95(13) 1_565 1_565 ? Se18 In5 S18 0.0(3) 1_565 1_565 ? Se2 In5 S18 86.34(14) . . ? Se10 In5 S18 84.63(15) . . ? Se13 In5 S18 88.95(13) . . ? S13 In5 S18 173.80(15) 1_565 . ? Se13 In5 S18 173.80(15) 1_565 . ? Se18 In5 S18 85.17(19) 1_565 . ? S18 In5 S18 85.17(19) 1_565 . ? Se12 In6 S2 93.03(12) . 1_545 ? Se12 In6 Se2 93.03(12) . 1_545 ? S2 In6 Se2 0.00(18) 1_545 1_545 ? Se12 In6 Se2 93.03(12) . . ? S2 In6 Se2 94.24(15) 1_545 . ? Se2 In6 Se2 94.24(15) 1_545 . ? Se12 In6 Se5 93.83(12) . . ? S2 In6 Se5 173.09(15) 1_545 . ? Se2 In6 Se5 173.09(15) 1_545 . ? Se2 In6 Se5 86.15(11) . . ? Se12 In6 S5 93.83(12) . 1_545 ? S2 In6 S5 86.15(11) 1_545 1_545 ? Se2 In6 S5 86.15(11) 1_545 1_545 ? Se2 In6 S5 173.09(15) . 1_545 ? Se5 In6 S5 92.64(16) . 1_545 ? Se12 In6 Se5 93.83(12) . 1_545 ? S2 In6 Se5 86.15(11) 1_545 1_545 ? Se2 In6 Se5 86.15(11) 1_545 1_545 ? Se2 In6 Se5 173.09(15) . 1_545 ? Se5 In6 Se5 92.64(16) . 1_545 ? S5 In6 Se5 0.0 1_545 1_545 ? Se12 In6 S18 179.47(18) . . ? S2 In6 S18 87.33(13) 1_545 . ? Se2 In6 S18 87.33(13) 1_545 . ? Se2 In6 S18 87.33(13) . . ? Se5 In6 S18 85.80(14) . . ? S5 In6 S18 85.80(14) 1_545 . ? Se5 In6 S18 85.80(14) 1_545 . ? S16 In7 Se16 0.0(3) 7_556 7_556 ? S16 In7 S12 102.12(13) 7_556 1_565 ? Se16 In7 S12 102.12(13) 7_556 1_565 ? S16 In7 Se12 102.12(13) 7_556 1_565 ? Se16 In7 Se12 102.12(13) 7_556 1_565 ? S12 In7 Se12 0.00(19) 1_565 1_565 ? S16 In7 Se12 102.12(13) 7_556 . ? Se16 In7 Se12 102.12(13) 7_556 . ? S12 In7 Se12 94.32(15) 1_565 . ? Se12 In7 Se12 94.32(15) 1_565 . ? S16 In7 Se16 88.49(14) 7_556 . ? Se16 In7 Se16 88.49(14) 7_556 . ? S12 In7 Se16 169.13(16) 1_565 . ? Se12 In7 Se16 169.13(16) 1_565 . ? Se12 In7 Se16 85.63(10) . . ? S16 In7 S16 88.49(14) 7_556 1_565 ? Se16 In7 S16 88.49(14) 7_556 1_565 ? S12 In7 S16 85.63(10) 1_565 1_565 ? Se12 In7 S16 85.63(10) 1_565 1_565 ? Se12 In7 S16 169.13(16) . 1_565 ? Se16 In7 S16 92.37(15) . 1_565 ? S16 In7 Se16 88.49(14) 7_556 1_565 ? Se16 In7 Se16 88.49(14) 7_556 1_565 ? S12 In7 Se16 85.63(10) 1_565 1_565 ? Se12 In7 Se16 85.63(10) 1_565 1_565 ? Se12 In7 Se16 169.13(16) . 1_565 ? Se16 In7 Se16 92.37(15) . 1_565 ? S16 In7 Se16 0.0(2) 1_565 1_565 ? S16 In7 Se1 166.50(16) 7_556 . ? Se16 In7 Se1 166.50(16) 7_556 . ? S12 In7 Se1 86.95(13) 1_565 . ? Se12 In7 Se1 86.95(13) 1_565 . ? Se12 In7 Se1 86.95(13) . . ? Se16 In7 Se1 82.19(13) . . ? S16 In7 Se1 82.19(13) 1_565 . ? Se16 In7 Se1 82.19(13) 1_565 . ? Se15 In8 Se11 91.99(13) . . ? Se15 In8 S11 91.99(13) . 1_545 ? Se11 In8 S11 95.22(15) . 1_545 ? Se15 In8 Se11 91.99(13) . 1_545 ? Se11 In8 Se11 95.22(15) . 1_545 ? S11 In8 Se11 0.00(19) 1_545 1_545 ? Se15 In8 S20 93.46(14) . 3_445 ? Se11 In8 S20 173.67(15) . 3_445 ? S11 In8 S20 87.82(10) 1_545 3_445 ? Se11 In8 S20 87.82(10) 1_545 3_445 ? Se15 In8 Se20 93.46(14) . 3_445 ? Se11 In8 Se20 173.67(15) . 3_445 ? S11 In8 Se20 87.82(10) 1_545 3_445 ? Se11 In8 Se20 87.82(10) 1_545 3_445 ? S20 In8 Se20 0.00(15) 3_445 3_445 ? Se15 In8 S20 93.46(14) . 3_455 ? Se11 In8 S20 87.82(10) . 3_455 ? S11 In8 S20 173.67(15) 1_545 3_455 ? Se11 In8 S20 173.67(15) 1_545 3_455 ? S20 In8 S20 88.62(14) 3_445 3_455 ? Se20 In8 S20 88.62(14) 3_445 3_455 ? Se15 In8 Se20 93.46(14) . 3_455 ? Se11 In8 Se20 87.82(10) . 3_455 ? S11 In8 Se20 173.67(15) 1_545 3_455 ? Se11 In8 Se20 173.67(15) 1_545 3_455 ? S20 In8 Se20 88.62(14) 3_445 3_455 ? Se20 In8 Se20 88.62(14) 3_445 3_455 ? S20 In8 Se20 0.00(18) 3_455 3_455 ? Se15 In8 S19 179.47(14) . 3_445 ? Se11 In8 S19 87.66(11) . 3_445 ? S11 In8 S19 87.66(11) 1_545 3_445 ? Se11 In8 S19 87.66(11) 1_545 3_445 ? S20 In8 S19 86.92(11) 3_445 3_445 ? Se20 In8 S19 86.92(11) 3_445 3_445 ? S20 In8 S19 86.92(11) 3_455 3_445 ? Se20 In8 S19 86.92(11) 3_455 3_445 ? Se15 In8 Se19 179.47(14) . 3_445 ? Se11 In8 Se19 87.66(11) . 3_445 ? S11 In8 Se19 87.66(11) 1_545 3_445 ? Se11 In8 Se19 87.66(11) 1_545 3_445 ? S20 In8 Se19 86.92(11) 3_445 3_445 ? Se20 In8 Se19 86.92(11) 3_445 3_445 ? S20 In8 Se19 86.92(11) 3_455 3_445 ? Se20 In8 Se19 86.92(11) 3_455 3_445 ? S19 In8 Se19 0.0 3_445 3_445 ? Se17 In9 S8 163.85(17) . 3 ? Se17 In9 Se8 163.85(17) . 3 ? S8 In9 Se8 0.0(2) 3 3 ? Se17 In9 S4 98.97(15) . 1_565 ? S8 In9 S4 91.64(15) 3 1_565 ? Se8 In9 S4 91.64(15) 3 1_565 ? Se17 In9 Se4 98.97(15) . 1_565 ? S8 In9 Se4 91.64(15) 3 1_565 ? Se8 In9 Se4 91.64(15) 3 1_565 ? S4 In9 Se4 0.0(2) 1_565 1_565 ? Se17 In9 Se4 98.97(15) . . ? S8 In9 Se4 91.64(15) 3 . ? Se8 In9 Se4 91.64(15) 3 . ? S4 In9 Se4 97.38(19) 1_565 . ? Se4 In9 Se4 97.38(19) 1_565 . ? Se17 In9 Se20 85.09(14) . . ? S8 In9 Se20 82.44(13) 3 . ? Se8 In9 Se20 82.44(13) 3 . ? S4 In9 Se20 169.26(14) 1_565 . ? Se4 In9 Se20 169.26(14) 1_565 . ? Se4 In9 Se20 91.75(10) . . ? Se17 In9 Se20 85.09(14) . 1_565 ? S8 In9 Se20 82.44(13) 3 1_565 ? Se8 In9 Se20 82.44(13) 3 1_565 ? S4 In9 Se20 91.75(10) 1_565 1_565 ? Se4 In9 Se20 91.75(10) 1_565 1_565 ? Se4 In9 Se20 169.26(14) . 1_565 ? Se20 In9 Se20 78.63(13) . 1_565 ? S17 In10 Se17 0.0(2) 1_545 1_545 ? S17 In10 Se17 97.44(16) 1_545 . ? Se17 In10 Se17 97.44(16) 1_545 . ? S17 In10 S11 90.89(13) 1_545 7 ? Se17 In10 S11 90.89(13) 1_545 7 ? Se17 In10 S11 90.89(13) . 7 ? S17 In10 Se11 90.89(13) 1_545 7 ? Se17 In10 Se11 90.89(13) 1_545 7 ? Se17 In10 Se11 90.89(13) . 7 ? S11 In10 Se11 0.0(2) 7 7 ? S17 In10 Se20 92.39(13) 1_545 . ? Se17 In10 Se20 92.39(13) 1_545 . ? Se17 In10 Se20 92.39(13) . . ? S11 In10 Se20 175.02(15) 7 . ? Se11 In10 Se20 175.02(15) 7 . ? S17 In10 Se19 175.34(10) 1_545 . ? Se17 In10 Se19 175.34(10) 1_545 . ? Se17 In10 Se19 86.99(8) . . ? S11 In10 Se19 87.57(9) 7 . ? Se11 In10 Se19 87.57(9) 7 . ? Se20 In10 Se19 88.86(9) . . ? S17 In10 S19 86.99(8) 1_545 1_545 ? Se17 In10 S19 86.99(8) 1_545 1_545 ? Se17 In10 S19 175.34(10) . 1_545 ? S11 In10 S19 87.57(9) 7 1_545 ? Se11 In10 S19 87.57(9) 7 1_545 ? Se20 In10 S19 88.86(9) . 1_545 ? Se19 In10 S19 88.56(7) . 1_545 ? S17 In10 Se19 86.99(8) 1_545 1_545 ? Se17 In10 Se19 86.99(8) 1_545 1_545 ? Se17 In10 Se19 175.34(10) . 1_545 ? S11 In10 Se19 87.57(9) 7 1_545 ? Se11 In10 Se19 87.57(9) 7 1_545 ? Se20 In10 Se19 88.86(9) . 1_545 ? Se19 In10 Se19 88.56(7) . 1_545 ? S19 In10 Se19 0.0 1_545 1_545 ? Se13 Sn1 S9 86.66(12) . 7_545 ? Se13 Sn1 Se9 86.66(12) . 7_545 ? S9 Sn1 Se9 0.0(2) 7_545 7_545 ? Se13 Sn1 S9 86.66(12) . 7 ? S9 Sn1 S9 92.77(14) 7_545 7 ? Se9 Sn1 S9 92.77(14) 7_545 7 ? Se13 Sn1 Se9 86.66(12) . 7 ? S9 Sn1 Se9 92.77(14) 7_545 7 ? Se9 Sn1 Se9 92.77(14) 7_545 7 ? S9 Sn1 Se9 0.0(2) 7 7 ? S21 Sn2 Se21 0.0(2) 7 7 ? S21 Sn2 Se7 83.63(14) 7 7_545 ? Se21 Sn2 Se7 83.63(14) 7 7_545 ? S21 Sn2 S7 83.63(14) 7 7_545 ? Se21 Sn2 S7 83.63(14) 7 7_545 ? Se7 Sn2 S7 0.0(2) 7_545 7_545 ? S21 Sn2 Se7 83.63(14) 7 7 ? Se21 Sn2 Se7 83.63(14) 7 7 ? Se7 Sn2 Se7 86.94(16) 7_545 7 ? S7 Sn2 Se7 86.94(16) 7_545 7 ? S21 Sn2 S7 83.63(14) 7 7 ? Se21 Sn2 S7 83.63(14) 7 7 ? Se7 Sn2 S7 86.94(16) 7_545 7 ? S7 Sn2 S7 86.94(16) 7_545 7 ? Se7 Sn2 S7 0.0(2) 7 7 ? S21 Sn2 Se21 78.66(13) 7 1_545 ? Se21 Sn2 Se21 78.66(13) 7 1_545 ? Se7 Sn2 Se21 93.52(10) 7_545 1_545 ? S7 Sn2 Se21 93.52(10) 7_545 1_545 ? Se7 Sn2 Se21 162.12(16) 7 1_545 ? S7 Sn2 Se21 162.12(16) 7 1_545 ? S21 Sn2 Se21 78.66(13) 7 . ? Se21 Sn2 Se21 78.66(13) 7 . ? Se7 Sn2 Se21 162.12(16) 7_545 . ? S7 Sn2 Se21 162.12(16) 7_545 . ? Se7 Sn2 Se21 93.52(10) 7 . ? S7 Sn2 Se21 93.52(10) 7 . ? Se21 Sn2 Se21 80.64(13) 1_545 . ? Se3 Sn3 S3 86.98(15) . 1_565 ? Se3 Sn3 Se3 86.98(15) . 1_565 ? S3 Sn3 Se3 0.0(2) 1_565 1_565 ? S15 Sn4 Se15 0.0(2) 1_545 1_545 ? S15 Sn4 Se15 88.43(17) 1_545 . ? Se15 Sn4 Se15 88.43(17) 1_545 . ? S15 Sn4 Se14 75.56(14) 1_545 1_545 ? Se15 Sn4 Se14 75.56(14) 1_545 1_545 ? Se15 Sn4 Se14 75.56(14) . 1_545 ? S15 Sn4 Se6 152.5(2) 1_545 7_556 ? Se15 Sn4 Se6 152.5(2) 1_545 7_556 ? Se15 Sn4 Se6 89.64(11) . 7_556 ? Se14 Sn4 Se6 77.36(14) 1_545 7_556 ? S15 Sn4 Se6 89.64(11) 1_545 7_546 ? Se15 Sn4 Se6 89.64(11) 1_545 7_546 ? Se15 Sn4 Se6 152.5(2) . 7_546 ? Se14 Sn4 Se6 77.36(14) 1_545 7_546 ? Se6 Sn4 Se6 79.63(14) 7_556 7_546 ? Se14 Sn5 Se15 77.02(14) . . ? Se14 Sn5 S15 77.02(14) . 1_565 ? Se15 Sn5 S15 84.25(17) . 1_565 ? Se14 Sn5 Se15 77.02(14) . 1_565 ? Se15 Sn5 Se15 84.25(17) . 1_565 ? S15 Sn5 Se15 0.0(2) 1_565 1_565 ? In1 Se1 In1 95.63(17) 1_565 . ? In1 Se1 In7 91.34(14) 1_565 . ? In1 Se1 In7 91.34(14) . . ? In1 Se1 Sn6 95.75(18) 1_565 1_565 ? In1 Se1 Sn6 95.75(18) . 1_565 ? In7 Se1 Sn6 169.4(3) . 1_565 ? In5 Se2 In6 97.43(12) . 1_565 ? In5 Se2 In6 97.43(12) . . ? In6 Se2 In6 94.24(15) 1_565 . ? Sn3 Se3 Sn3 86.98(15) . 1_545 ? In9 Se4 In9 97.38(19) 1_545 . ? In9 Se4 In3 119.12(14) 1_545 . ? In9 Se4 In3 119.12(14) . . ? In9 Se4 In2 90.65(14) 1_545 3_545 ? In9 Se4 In2 90.65(14) . 3_545 ? In3 Se4 In2 131.5(2) . 3_545 ? In4 Se5 In6 96.62(12) . . ? In4 Se5 In6 96.62(12) . 1_565 ? In6 Se5 In6 92.64(16) . 1_565 ? In4 Se6 In3 95.82(13) . . ? In4 Se6 In3 95.82(13) . 1_565 ? In3 Se6 In3 92.73(16) . 1_565 ? In4 Se6 Sn4 94.31(14) . 7_556 ? In3 Se6 Sn4 167.84(18) . 7_556 ? In3 Se6 Sn4 92.91(8) 1_565 7_556 ? In4 Se6 Sn4 94.31(14) . 7_546 ? In3 Se6 Sn4 92.91(8) . 7_546 ? In3 Se6 Sn4 167.84(18) 1_565 7_546 ? Sn4 Se6 Sn4 79.63(14) 7_556 7_546 ? In1 Se7 Sn2 94.29(15) . 7_545 ? In1 Se7 Sn2 94.29(15) . 7 ? Sn2 Se7 Sn2 86.94(16) 7_545 7 ? In1 Se7 Sn7 104.6(3) . 1_565 ? Sn2 Se7 Sn7 160.9(3) 7_545 1_565 ? Sn2 Se7 Sn7 89.43(14) 7 1_565 ? In1 Se7 Sn7 104.6(3) . . ? Sn2 Se7 Sn7 89.43(14) 7_545 . ? Sn2 Se7 Sn7 160.9(3) 7 . ? Sn7 Se7 Sn7 87.9(2) 1_565 . ? In1 Se7 Sn6 91.7(2) . 1_565 ? Sn2 Se7 Sn6 173.6(3) 7_545 1_565 ? Sn2 Se7 Sn6 94.93(11) 7 1_565 ? Sn7 Se7 Sn6 13.71(16) 1_565 1_565 ? Sn7 Se7 Sn6 86.81(19) . 1_565 ? In1 Se7 Sn6 91.7(2) . . ? Sn2 Se7 Sn6 94.93(11) 7_545 . ? Sn2 Se7 Sn6 173.6(3) 7 . ? Sn7 Se7 Sn6 86.81(19) 1_565 . ? Sn7 Se7 Sn6 13.71(16) . . ? Sn6 Se7 Sn6 82.6(2) 1_565 . ? In9 Se8 In2 91.18(11) 3_445 . ? In9 Se8 In2 91.18(11) 3_445 1_545 ? In2 Se8 In2 92.21(12) . 1_545 ? Sn1 Se9 Sn1 92.77(14) 7_545 7 ? In5 Se10 In3 98.04(13) . 1_565 ? In5 Se10 In3 98.04(13) . . ? In3 Se10 In3 95.45(17) 1_565 . ? In8 Se11 In8 95.22(15) 1_565 . ? In8 Se11 In10 95.59(13) 1_565 7 ? In8 Se11 In10 95.59(13) . 7 ? In6 Se12 In7 118.78(12) . . ? In6 Se12 In7 118.78(12) . 1_545 ? In7 Se12 In7 94.32(15) . 1_545 ? In6 Se12 In1 131.21(17) . . ? In7 Se12 In1 92.52(13) . . ? In7 Se12 In1 92.52(13) 1_545 . ? In5 Se13 In5 96.86(18) . 1_545 ? In5 Se13 Sn1 100.11(13) . . ? In5 Se13 Sn1 100.11(13) 1_545 . ? In5 Se13 Sn7 130.72(10) . 7_545 ? In5 Se13 Sn7 130.72(10) 1_545 7_545 ? Sn1 Se13 Sn7 85.2(2) . 7_545 ? In4 Se14 In4 95.86(18) 7_566 7_556 ? In4 Se14 Sn5 132.07(9) 7_566 . ? In4 Se14 Sn5 132.07(9) 7_556 . ? In4 Se14 Sn4 94.81(14) 7_566 1_565 ? In4 Se14 Sn4 94.81(14) 7_556 1_565 ? Sn5 Se14 Sn4 82.62(16) . 1_565 ? In8 Se15 Sn4 105.49(16) . 1_565 ? In8 Se15 Sn4 105.49(16) . . ? Sn4 Se15 Sn4 88.43(17) 1_565 . ? In8 Se15 Sn5 106.68(16) . 1_545 ? Sn4 Se15 Sn5 147.8(2) 1_565 1_545 ? Sn4 Se15 Sn5 84.87(10) . 1_545 ? In8 Se15 Sn5 106.68(16) . . ? Sn4 Se15 Sn5 84.87(10) 1_565 . ? Sn4 Se15 Sn5 147.8(2) . . ? Sn5 Se15 Sn5 84.25(17) 1_545 . ? In7 Se16 In7 91.51(14) 7_556 . ? In7 Se16 In7 91.51(14) 7_556 1_545 ? In7 Se16 In7 92.37(15) . 1_545 ? In9 Se17 In10 97.33(14) . 1_565 ? In9 Se17 In10 97.33(14) . . ? In10 Se17 In10 97.44(16) 1_565 . ? In3 S18 In6 177.4(3) . . ? In3 S18 In4 91.47(17) . . ? In6 S18 In4 90.42(16) . . ? In3 S18 In4 91.47(17) . 1_545 ? In6 S18 In4 90.42(16) . 1_545 ? In4 S18 In4 88.3(2) . 1_545 ? In3 S18 In5 89.57(16) . 1_545 ? In6 S18 In5 88.49(17) . 1_545 ? In4 S18 In5 178.1(2) . 1_545 ? In4 S18 In5 93.27(7) 1_545 1_545 ? In3 S18 In5 89.57(16) . . ? In6 S18 In5 88.49(17) . . ? In4 S18 In5 93.27(7) . . ? In4 S18 In5 178.1(2) 1_545 . ? In5 S18 In5 85.17(19) 1_545 . ? In10 Se19 In10 88.56(7) . 1_565 ? In10 Se19 In10 180.00(9) . 5_665 ? In10 Se19 In10 91.44(7) 1_565 5_665 ? In10 Se19 In10 91.44(7) . 5_655 ? In10 Se19 In10 180.00(9) 1_565 5_655 ? In10 Se19 In10 88.56(7) 5_665 5_655 ? In10 Se19 In8 88.97(7) . 7 ? In10 Se19 In8 88.97(7) 1_565 7 ? In10 Se19 In8 91.03(7) 5_665 7 ? In10 Se19 In8 91.03(7) 5_655 7 ? In10 Se19 In8 91.03(7) . 3 ? In10 Se19 In8 91.03(7) 1_565 3 ? In10 Se19 In8 88.97(7) 5_665 3 ? In10 Se19 In8 88.97(7) 5_655 3 ? In8 Se19 In8 180.00(11) 7 3 ? In10 Se20 In8 93.19(13) . 3 ? In10 Se20 In8 93.19(13) . 3_545 ? In8 Se20 In8 88.62(14) 3 3_545 ? In10 Se20 In9 83.49(13) . . ? In8 Se20 In9 96.30(6) 3 . ? In8 Se20 In9 174.20(14) 3_545 . ? In10 Se20 In9 83.49(13) . 1_545 ? In8 Se20 In9 174.20(14) 3 1_545 ? In8 Se20 In9 96.30(6) 3_545 1_545 ? In9 Se20 In9 78.63(13) . 1_545 ? Sn2 Se21 In1 95.03(12) 7 . ? Sn2 Se21 In1 95.03(12) 7 1_565 ? In1 Se21 In1 91.04(14) . 1_565 ? Sn2 Se21 Sn2 101.34(13) 7 1_565 ? In1 Se21 Sn2 163.04(17) . 1_565 ? In1 Se21 Sn2 91.90(7) 1_565 1_565 ? Sn2 Se21 Sn2 101.34(13) 7 . ? In1 Se21 Sn2 91.90(7) . . ? In1 Se21 Sn2 163.04(17) 1_565 . ? Sn2 Se21 Sn2 80.64(13) 1_565 . ? S1 Sn6 Se1 0.0(2) 1_545 1_545 ? S1 Sn6 Se7 81.35(19) 1_545 . ? Se1 Sn6 Se7 81.35(19) 1_545 . ? S1 Sn6 S7 81.35(19) 1_545 1_545 ? Se1 Sn6 S7 81.35(19) 1_545 1_545 ? Se7 Sn6 S7 82.6(2) . 1_545 ? S1 Sn6 Se7 81.35(19) 1_545 1_545 ? Se1 Sn6 Se7 81.35(19) 1_545 1_545 ? Se7 Sn6 Se7 82.6(2) . 1_545 ? S7 Sn6 Se7 0.00(19) 1_545 1_545 ? Se7 Sn7 S7 87.9(2) . 1_545 ? Se7 Sn7 Se7 87.9(2) . 1_545 ? S7 Sn7 Se7 0.0(2) 1_545 1_545 ? Se7 Sn7 Se13 81.3(3) . 7_545 ? S7 Sn7 Se13 81.3(3) 1_545 7_545 ? Se7 Sn7 Se13 81.3(3) 1_545 7_545 ? _diffrn_measured_fraction_theta_max 0.948 _diffrn_reflns_theta_full 20.90 _diffrn_measured_fraction_theta_full 0.948 _refine_diff_density_max 2.357 _refine_diff_density_min -2.064 _refine_diff_density_rms 0.334