Supplementary Material (ESI) for Chemical Communications This journal is © The Royal Society of Chemistry 2002 _journal_coden_Cambridge 182 _publ_requested_journal 'Chemical Communications' loop_ _publ_author_name 'Feng, Pingyun' 'Bu, Xianhui' 'Wang, Cheng' 'Zheng, Nanfeng' _publ_contact_author_name 'Prof Pingyun Feng' _publ_contact_author_address ; Department of Chemistry University of California UC Riverside Riverside CA 92521 UNITED STATES OF AMERICA ; _publ_contact_author_email 'PINGYUN.FENG@UCR.EDU' _publ_section_title ; Indium Selenide Superlattices from In10Se186- Supertetrahedral Clusters ; data_datam_1 _database_code_CSD 183232 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common 'UCR-7InSe-TETA' _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H60 In10 N12 Se18' _chemical_formula_weight 3014.26 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' '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' 'N' 'N' 0.0061 0.0033 '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+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 20.543(9) _cell_length_b 20.543(9) _cell_length_c 33.160(24) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13993.5(134) _cell_formula_units_Z 8 _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 2.861 _exptl_crystal_density_method ? _exptl_crystal_F_000 10832 _exptl_absorpt_coefficient_mu 12.621 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 21084 _diffrn_reflns_av_R_equivalents 0.1579 _diffrn_reflns_av_sigmaI/netI 0.0810 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.86 _diffrn_reflns_theta_max 22.48 _reflns_number_total 2288 _reflns_number_observed 1338 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2286 _refine_ls_number_parameters 65 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1245 _refine_ls_R_factor_obs 0.0703 _refine_ls_wR_factor_all 0.2379 _refine_ls_wR_factor_obs 0.2128 _refine_ls_goodness_of_fit_all 1.226 _refine_ls_goodness_of_fit_obs 1.486 _refine_ls_restrained_S_all 1.270 _refine_ls_restrained_S_obs 1.486 _refine_ls_shift/esd_max -0.001 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In1 In 0.35922(9) 0.28644(9) 0.12424(7) 0.0393(6) Uani 1 d . . In2 In 0.5000 0.2500 0.03427(8) 0.0414(8) Uani 1 d S . In3 In 0.40359(9) 0.42022(10) 0.21071(6) 0.0427(6) Uani 1 d . . Se1 Se 0.44726(14) 0.34106(14) 0.07858(9) 0.0443(8) Uani 1 d . . Se2 Se 0.31029(14) 0.3738(2) 0.16748(11) 0.0601(10) Uani 1 d . . Se3 Se 0.4108(2) 0.2051(2) -0.01016(9) 0.0642(11) Uani 1 d . . Se4 Se 0.26915(14) 0.23835(15) 0.08180(10) 0.0519(9) Uani 1 d . . Se5 Se 0.3324(2) 0.5000 0.2500 0.0541(13) Uani 1 d S . 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 0.0342(12) 0.0396(12) 0.0441(13) -0.0089(10) -0.0062(10) 0.0014(9) In2 0.054(2) 0.038(2) 0.032(2) 0.000 0.000 -0.0086(14) In3 0.0326(11) 0.0500(14) 0.0453(13) -0.0173(10) 0.0016(10) 0.0030(10) Se1 0.048(2) 0.038(2) 0.046(2) -0.0019(14) -0.0033(14) -0.0018(14) Se2 0.033(2) 0.065(2) 0.082(3) -0.040(2) -0.007(2) 0.007(2) Se3 0.083(3) 0.076(2) 0.034(2) -0.005(2) -0.011(2) -0.024(2) Se4 0.043(2) 0.047(2) 0.066(2) -0.011(2) -0.019(2) 0.0046(15) Se5 0.034(2) 0.061(3) 0.068(3) -0.040(3) 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 In1 Se2 2.508(4) . ? In1 Se4 2.526(4) . ? In1 Se1 2.612(4) . ? In1 Se1 2.617(4) 20_656 ? In2 Se3 2.525(4) 10_554 ? In2 Se3 2.525(4) . ? In2 Se1 2.614(3) . ? In2 Se1 2.614(3) 10_554 ? In3 Se5 2.554(3) . ? In3 Se4 2.563(4) 27_565 ? In3 Se3 2.566(4) 27_565 ? In3 Se2 2.576(4) . ? Se1 In1 2.617(4) 27_565 ? Se3 In3 2.566(4) 20_656 ? Se4 In3 2.563(4) 20_656 ? Se5 In3 2.554(3) 6_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 Se2 In1 Se4 107.76(12) . . ? Se2 In1 Se1 107.54(13) . . ? Se4 In1 Se1 110.62(14) . . ? Se2 In1 Se1 108.41(15) . 20_656 ? Se4 In1 Se1 110.19(12) . 20_656 ? Se1 In1 Se1 112.15(14) . 20_656 ? Se3 In2 Se3 108.6(2) 10_554 . ? Se3 In2 Se1 111.54(10) 10_554 . ? Se3 In2 Se1 106.79(11) . . ? Se3 In2 Se1 106.79(11) 10_554 10_554 ? Se3 In2 Se1 111.55(10) . 10_554 ? Se1 In2 Se1 111.6(2) . 10_554 ? Se5 In3 Se4 110.97(11) . 27_565 ? Se5 In3 Se3 109.07(12) . 27_565 ? Se4 In3 Se3 112.76(13) 27_565 27_565 ? Se5 In3 Se2 95.44(12) . . ? Se4 In3 Se2 112.3(2) 27_565 . ? Se3 In3 Se2 114.99(14) 27_565 . ? In1 Se1 In2 107.79(11) . . ? In1 Se1 In1 107.81(12) . 27_565 ? In2 Se1 In1 108.98(12) . 27_565 ? In1 Se2 In3 106.54(12) . . ? In2 Se3 In3 104.39(14) . 20_656 ? In1 Se4 In3 102.48(12) . 20_656 ? In3 Se5 In3 110.1(2) . 6_565 ? _refine_diff_density_max 1.675 _refine_diff_density_min -0.806 _refine_diff_density_rms 0.325 data_datam_2 _database_code_CSD 185958 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C12 H36 In10 N6 Se18' _chemical_formula_weight 2833.95 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' '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' 'N' 'N' 0.0061 0.0033 '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+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 20.859(3) _cell_length_b 20.859(3) _cell_length_c 33.177(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14435.4(38) _cell_formula_units_Z 8 _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 2.608 _exptl_crystal_density_method ? _exptl_crystal_F_000 10016 _exptl_absorpt_coefficient_mu 12.223 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 27587 _diffrn_reflns_av_R_equivalents 0.0957 _diffrn_reflns_av_sigmaI/netI 0.0445 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 40 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 22.50 _reflns_number_total 2365 _reflns_number_observed 1531 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 13 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+659.2401P] 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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2352 _refine_ls_number_parameters 66 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0871 _refine_ls_R_factor_obs 0.0504 _refine_ls_wR_factor_all 0.1961 _refine_ls_wR_factor_obs 0.1725 _refine_ls_goodness_of_fit_all 1.098 _refine_ls_goodness_of_fit_obs 1.243 _refine_ls_restrained_S_all 1.136 _refine_ls_restrained_S_obs 1.243 _refine_ls_shift/esd_max 0.000 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In1 In 0.36162(7) 0.28595(7) 0.12506(5) 0.0417(5) Uani 1 d . . In2 In 0.5000 0.2500 0.03384(6) 0.0444(6) Uani 1 d S . In3 In 0.40641(7) 0.41871(7) 0.21131(5) 0.0445(5) Uani 1 d . . Se1 Se 0.44734(10) 0.33944(10) 0.07838(6) 0.0437(6) Uani 1 d . . Se2 Se 0.31356(11) 0.37191(12) 0.16898(8) 0.0627(8) Uani 1 d . . Se3 Se 0.41081(12) 0.20822(13) -0.01067(7) 0.0662(8) Uani 1 d . . Se4 Se 0.27211(10) 0.23877(11) 0.08249(7) 0.0538(7) Uani 1 d . . Se5 Se 0.33858(14) 0.5000 0.2500 0.0558(9) Uani 1 d S . 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 0.0400(9) 0.0409(9) 0.0441(9) -0.0076(7) -0.0030(7) 0.0001(7) In2 0.0469(13) 0.0490(13) 0.0373(12) 0.000 0.000 -0.0064(11) In3 0.0421(9) 0.0459(9) 0.0456(9) -0.0128(7) 0.0031(7) 0.0022(7) Se1 0.0449(13) 0.0447(13) 0.0413(13) -0.0001(10) 0.0000(10) -0.0021(10) Se2 0.0418(13) 0.066(2) 0.080(2) -0.0363(14) -0.0036(12) 0.0053(12) Se3 0.067(2) 0.091(2) 0.0401(14) -0.0035(12) -0.0075(12) -0.0259(15) Se4 0.0444(13) 0.0538(14) 0.063(2) -0.0149(12) -0.0132(11) 0.0028(11) Se5 0.037(2) 0.061(2) 0.069(2) -0.033(2) 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 In1 Se2 2.519(3) . ? In1 Se4 2.540(3) . ? In1 Se1 2.615(3) . ? In1 Se1 2.616(2) 20_656 ? In2 Se3 2.530(3) 10_554 ? In2 Se3 2.530(3) . ? In2 Se1 2.621(2) 10_554 ? In2 Se1 2.621(2) . ? In3 Se5 2.554(2) . ? In3 Se4 2.566(3) 27_565 ? In3 Se3 2.569(3) 27_565 ? In3 Se2 2.584(3) . ? Se1 In1 2.616(2) 27_565 ? Se3 In3 2.569(3) 20_656 ? Se4 In3 2.566(3) 20_656 ? Se5 In3 2.554(2) 6_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 Se2 In1 Se4 107.76(9) . . ? Se2 In1 Se1 108.12(9) . . ? Se4 In1 Se1 109.79(9) . . ? Se2 In1 Se1 108.45(10) . 20_656 ? Se4 In1 Se1 109.97(9) . 20_656 ? Se1 In1 Se1 112.60(10) . 20_656 ? Se3 In2 Se3 108.58(13) 10_554 . ? Se3 In2 Se1 105.43(8) 10_554 10_554 ? Se3 In2 Se1 113.08(8) . 10_554 ? Se3 In2 Se1 113.08(8) 10_554 . ? Se3 In2 Se1 105.43(8) . . ? Se1 In2 Se1 111.37(12) 10_554 . ? Se5 In3 Se4 109.63(8) . 27_565 ? Se5 In3 Se3 109.95(8) . 27_565 ? Se4 In3 Se3 112.94(10) 27_565 27_565 ? Se5 In3 Se2 96.25(9) . . ? Se4 In3 Se2 112.07(10) 27_565 . ? Se3 In3 Se2 114.70(10) 27_565 . ? In1 Se1 In1 107.44(8) . 27_565 ? In1 Se1 In2 108.46(8) . . ? In1 Se1 In2 108.33(8) 27_565 . ? In1 Se2 In3 106.56(9) . . ? In2 Se3 In3 104.34(10) . 20_656 ? In1 Se4 In3 102.75(9) . 20_656 ? In3 Se5 In3 112.74(13) . 6_565 ? _refine_diff_density_max 1.311 _refine_diff_density_min -0.726 _refine_diff_density_rms 0.248 data_datam_3 _database_code_CSD 185959 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C18 H42 In10 N6 Se18' _chemical_formula_weight 2912.06 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' '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' 'N' 'N' 0.0061 0.0033 '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+1/2, -y, z+1/2' '-y+1/4, x+3/4, z+1/4' 'y+1/4, -x+1/4, z+3/4' '-x+1/2, y, -z' 'x, -y, -z+1/2' 'y+1/4, x+3/4, -z+3/4' '-y+1/4, -x+1/4, -z+1/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+3/4, x+5/4, z+3/4' 'y+3/4, -x+3/4, z+5/4' '-x+1, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+3/4, x+5/4, -z+5/4' '-y+3/4, -x+3/4, -z+3/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-1/4, -x-3/4, -z-1/4' '-y-1/4, x-1/4, -z-3/4' 'x-1/2, -y, z' '-x, y, z-1/2' '-y-1/4, -x-3/4, z-3/4' 'y-1/4, x-1/4, z-1/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y+1/4, -x-1/4, -z+1/4' '-y+1/4, x+1/4, -z-1/4' 'x, -y+1/2, z+1/2' '-x+1/2, y+1/2, z' '-y+1/4, -x-1/4, z-1/4' 'y+1/4, x+1/4, z+1/4' _cell_length_a 20.886(9) _cell_length_b 20.886(9) _cell_length_c 33.154(16) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 14462.8(109) _cell_formula_units_Z 8 _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 2.675 _exptl_crystal_density_method ? _exptl_crystal_F_000 10352 _exptl_absorpt_coefficient_mu 12.204 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 16216 _diffrn_reflns_av_R_equivalents 0.2692 _diffrn_reflns_av_sigmaI/netI 0.1719 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 1.85 _diffrn_reflns_theta_max 22.50 _reflns_number_total 2355 _reflns_number_observed 1036 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 9 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 2346 _refine_ls_number_parameters 65 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1826 _refine_ls_R_factor_obs 0.0839 _refine_ls_wR_factor_all 0.2373 _refine_ls_wR_factor_obs 0.1882 _refine_ls_goodness_of_fit_all 0.948 _refine_ls_goodness_of_fit_obs 1.192 _refine_ls_restrained_S_all 0.996 _refine_ls_restrained_S_obs 1.192 _refine_ls_shift/esd_max 0.003 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In1 In 0.36232(10) 0.28626(10) 0.12526(7) 0.0403(7) Uani 1 d . . In2 In 0.5000 0.2500 0.03378(9) 0.0425(9) Uani 1 d S . In3 In 0.40793(11) 0.41882(11) 0.21123(7) 0.0433(7) Uani 1 d . . Se1 Se 0.4478(2) 0.3390(2) 0.07827(10) 0.0424(9) Uani 1 d . . Se2 Se 0.3151(2) 0.3721(2) 0.16908(12) 0.0612(12) Uani 1 d . . Se3 Se 0.4101(2) 0.2101(2) -0.01050(11) 0.0647(12) Uani 1 d . . Se4 Se 0.2727(2) 0.2395(2) 0.08328(11) 0.0516(10) Uani 1 d . . Se5 Se 0.3406(2) 0.5000 0.2500 0.0536(15) Uani 1 d S . 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 0.0371(14) 0.0379(14) 0.046(2) -0.0077(12) -0.0024(12) -0.0019(12) In2 0.043(2) 0.044(2) 0.040(2) 0.000 0.000 -0.008(2) In3 0.0399(14) 0.0402(14) 0.050(2) -0.0098(13) 0.0039(12) 0.0010(12) Se1 0.043(2) 0.043(2) 0.042(2) 0.004(2) 0.000(2) -0.001(2) Se2 0.040(2) 0.058(2) 0.086(3) -0.036(2) -0.005(2) 0.008(2) Se3 0.062(2) 0.090(3) 0.042(2) 0.000(2) -0.009(2) -0.026(2) Se4 0.038(2) 0.054(2) 0.063(3) -0.013(2) -0.008(2) 0.004(2) Se5 0.036(3) 0.055(3) 0.070(4) -0.032(3) 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 In1 Se2 2.510(4) . ? In1 Se4 2.530(4) . ? In1 Se1 2.612(4) 20_656 ? In1 Se1 2.613(4) . ? In2 Se3 2.525(4) . ? In2 Se3 2.525(4) 10_554 ? In2 Se1 2.612(4) 10_554 ? In2 Se1 2.612(4) . ? In3 Se5 2.551(3) . ? In3 Se3 2.563(5) 27_565 ? In3 Se4 2.564(4) 27_565 ? In3 Se2 2.581(4) . ? Se1 In1 2.612(4) 27_565 ? Se3 In3 2.563(5) 20_656 ? Se4 In3 2.564(4) 20_656 ? Se5 In3 2.551(3) 6_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 Se2 In1 Se4 107.67(14) . . ? Se2 In1 Se1 108.5(2) . 20_656 ? Se4 In1 Se1 109.83(14) . 20_656 ? Se2 In1 Se1 108.20(14) . . ? Se4 In1 Se1 109.9(2) . . ? Se1 In1 Se1 112.6(2) 20_656 . ? Se3 In2 Se3 108.9(2) . 10_554 ? Se3 In2 Se1 113.81(12) . 10_554 ? Se3 In2 Se1 104.64(12) 10_554 10_554 ? Se3 In2 Se1 104.64(12) . . ? Se3 In2 Se1 113.82(12) 10_554 . ? Se1 In2 Se1 111.2(2) 10_554 . ? Se5 In3 Se3 109.92(13) . 27_565 ? Se5 In3 Se4 109.86(12) . 27_565 ? Se3 In3 Se4 113.0(2) 27_565 27_565 ? Se5 In3 Se2 96.29(13) . . ? Se3 In3 Se2 114.9(2) 27_565 . ? Se4 In3 Se2 111.6(2) 27_565 . ? In2 Se1 In1 108.78(14) . . ? In2 Se1 In1 108.32(13) . 27_565 ? In1 Se1 In1 107.20(13) . 27_565 ? In1 Se2 In3 106.74(14) . . ? In2 Se3 In3 104.4(2) . 20_656 ? In1 Se4 In3 102.74(14) . 20_656 ? In3 Se5 In3 113.0(2) 6_565 . ? _refine_diff_density_max 1.698 _refine_diff_density_min -1.074 _refine_diff_density_rms 0.334 data_datam_4 _database_code_CSD 185960 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C12 H42 In10 N6 O3 Se18' _chemical_formula_weight 2888.00 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' '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' 'N' 'N' 0.0061 0.0033 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 20.541(6) _cell_length_b 20.541(6) _cell_length_c 32.915(13) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13887.9(77) _cell_formula_units_Z 8 _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 2.762 _exptl_crystal_density_method ? _exptl_crystal_F_000 10256 _exptl_absorpt_coefficient_mu 12.711 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 56981 _diffrn_reflns_av_R_equivalents 0.1623 _diffrn_reflns_av_sigmaI/netI 0.1136 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_theta_min 1.17 _diffrn_reflns_theta_max 22.50 _reflns_number_total 9095 _reflns_number_observed 5371 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 99 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1000P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.49(3) _refine_ls_number_reflns 8996 _refine_ls_number_parameters 253 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1352 _refine_ls_R_factor_obs 0.0700 _refine_ls_wR_factor_all 0.2261 _refine_ls_wR_factor_obs 0.1910 _refine_ls_goodness_of_fit_all 1.130 _refine_ls_goodness_of_fit_obs 1.275 _refine_ls_restrained_S_all 1.159 _refine_ls_restrained_S_obs 1.275 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In1 In 0.28596(13) 0.62522(12) 0.00815(7) 0.0363(7) Uani 1 d . . In2 In 0.10956(12) 0.72836(12) -0.00029(8) 0.0347(7) Uani 1 d . . In3 In 0.39090(12) 0.80045(12) -0.00223(8) 0.0360(7) Uani 1 d . . In4 In 0.21453(12) 0.90512(12) -0.00645(7) 0.0351(7) Uani 1 d . . In5 In 0.24814(13) 0.77710(13) 0.09105(7) 0.0372(7) Uani 1 d . . In6 In 0.15047(13) 0.60569(13) 0.09344(7) 0.0403(7) Uani 1 d . . In7 In 0.25059(13) 0.75374(13) -0.09169(7) 0.0399(7) Uani 1 d . . In8 In 0.08015(13) 0.85238(13) -0.09154(7) 0.0427(7) Uani 1 d . . In9 In 0.34793(13) 0.94516(13) 0.07874(7) 0.0412(7) Uani 1 d . . In10 In 0.41972(14) 0.65673(13) -0.08117(8) 0.0443(7) Uani 1 d . . Se1 Se 0.3402(2) 0.7186(2) 0.04976(10) 0.0367(9) Uani 1 d . . Se2 Se 0.1978(2) 0.6682(2) -0.04290(11) 0.0363(9) Uani 1 d . . Se3 Se 0.3036(2) 0.8499(2) -0.05143(10) 0.0368(9) Uani 1 d . . Se4 Se 0.1574(2) 0.8236(2) 0.04305(10) 0.0357(9) Uani 1 d . . Se5 Se -0.0007(2) 0.9192(2) -0.13296(13) 0.0606(13) Uani 1 d . . Se6 Se 0.0810(2) 0.5304(2) 0.13704(12) 0.0529(12) Uani 1 d . . Se7 Se 0.3744(2) 0.5694(2) -0.03205(12) 0.0549(12) Uani 1 d . . Se8 Se 0.2380(2) 0.5409(2) 0.05526(12) 0.0468(11) Uani 1 d . . Se9 Se 0.2639(2) 1.0000(2) 0.03196(12) 0.0479(11) Uani 1 d . . Se10 Se 0.0581(2) 0.6457(2) 0.04614(12) 0.0540(12) Uani 1 d . . Se11 Se 0.4417(2) 0.8918(2) 0.03818(13) 0.0541(12) Uani 1 d . . Se12 Se 0.1991(2) 0.6943(2) 0.13917(11) 0.0582(13) Uani 1 d . . Se13 Se 0.4805(2) 0.7469(2) -0.04271(12) 0.0496(11) Uani 1 d . . Se14 Se 0.0195(2) 0.7715(2) -0.04579(12) 0.0492(11) Uani 1 d . . Se15 Se 0.2931(2) 0.8715(2) 0.13182(11) 0.0553(12) Uani 1 d . . Se16 Se 0.1289(2) 0.9505(2) -0.05343(13) 0.0552(12) Uani 1 d . . Se17 Se 0.1612(2) 0.7941(2) -0.13872(11) 0.0619(13) Uani 1 d . . Se18 Se 0.3389(2) 0.7016(2) -0.13394(11) 0.0647(14) Uani 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 In1 0.040(2) 0.033(2) 0.0361(15) 0.0025(12) 0.0082(12) 0.0035(13) In2 0.034(2) 0.035(2) 0.0348(13) 0.0086(12) -0.0034(12) -0.0004(13) In3 0.037(2) 0.033(2) 0.0380(14) -0.0075(12) 0.0025(12) -0.0004(13) In4 0.038(2) 0.031(2) 0.0368(15) -0.0007(12) -0.0073(12) -0.0020(13) In5 0.039(2) 0.045(2) 0.0277(13) -0.0031(12) 0.0007(12) -0.0028(13) In6 0.039(2) 0.047(2) 0.0348(14) 0.0116(13) 0.0025(13) -0.0023(14) In7 0.053(2) 0.037(2) 0.0298(13) -0.0009(12) 0.0012(13) 0.0041(14) In8 0.052(2) 0.039(2) 0.0373(15) 0.0043(13) -0.0158(13) 0.0007(14) In9 0.040(2) 0.044(2) 0.040(2) -0.0137(13) -0.0060(13) 0.0000(14) In10 0.054(2) 0.038(2) 0.040(2) -0.0028(13) 0.0187(14) 0.0029(14) Se1 0.038(2) 0.037(2) 0.035(2) -0.001(2) 0.005(2) -0.001(2) Se2 0.039(2) 0.035(2) 0.035(2) 0.000(2) -0.002(2) 0.001(2) Se3 0.041(2) 0.036(2) 0.033(2) 0.002(2) -0.001(2) 0.001(2) Se4 0.032(2) 0.040(2) 0.035(2) -0.001(2) -0.003(2) -0.002(2) Se5 0.076(3) 0.041(3) 0.064(3) 0.004(2) -0.048(2) -0.001(2) Se6 0.038(3) 0.066(3) 0.055(2) 0.031(2) 0.003(2) 0.001(2) Se7 0.068(3) 0.036(3) 0.061(3) 0.003(2) 0.032(2) 0.011(2) Se8 0.047(3) 0.041(3) 0.053(2) 0.013(2) 0.015(2) 0.001(2) Se9 0.047(3) 0.035(2) 0.061(3) -0.009(2) -0.017(2) 0.000(2) Se10 0.037(3) 0.064(3) 0.061(3) 0.034(2) -0.002(2) -0.006(2) Se11 0.037(3) 0.054(3) 0.072(3) -0.028(2) 0.004(2) -0.006(2) Se12 0.074(3) 0.073(3) 0.027(2) 0.003(2) 0.004(2) -0.019(3) Se13 0.048(3) 0.043(3) 0.058(3) -0.011(2) 0.018(2) -0.002(2) Se14 0.044(3) 0.052(3) 0.052(2) 0.014(2) -0.016(2) -0.003(2) Se15 0.069(3) 0.066(3) 0.030(2) -0.011(2) -0.003(2) -0.013(2) Se16 0.063(3) 0.039(3) 0.064(3) -0.002(2) -0.030(2) 0.003(2) Se17 0.082(3) 0.073(3) 0.031(2) -0.003(2) -0.012(2) 0.022(3) Se18 0.080(4) 0.082(3) 0.032(2) -0.005(2) 0.009(2) 0.027(3) _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 Se7 2.523(4) . ? In1 Se8 2.525(4) . ? In1 Se1 2.607(4) . ? In1 Se2 2.623(4) . ? In2 Se10 2.517(5) . ? In2 Se14 2.540(5) . ? In2 Se2 2.604(5) . ? In2 Se4 2.613(4) . ? In3 Se11 2.525(5) . ? In3 Se13 2.524(5) . ? In3 Se1 2.615(4) . ? In3 Se3 2.621(4) . ? In4 Se16 2.520(5) . ? In4 Se9 2.534(5) . ? In4 Se3 2.613(4) . ? In4 Se4 2.615(4) . ? In5 Se15 2.533(5) . ? In5 Se12 2.533(5) . ? In5 Se1 2.621(5) . ? In5 Se4 2.622(4) . ? In6 Se6 2.548(5) . ? In6 Se12 2.564(5) . ? In6 Se8 2.566(5) . ? In6 Se10 2.589(5) . ? In7 Se18 2.524(5) . ? In7 Se17 2.540(5) . ? In7 Se3 2.615(5) . ? In7 Se2 2.616(5) . ? In8 Se5 2.549(5) . ? In8 Se14 2.564(5) . ? In8 Se17 2.573(5) . ? In8 Se16 2.576(5) . ? In9 Se6 2.543(5) 5 ? In9 Se15 2.571(5) . ? In9 Se9 2.572(5) . ? In9 Se11 2.587(5) . ? In10 Se5 2.549(5) 6_564 ? In10 Se13 2.567(5) . ? In10 Se18 2.574(5) . ? In10 Se7 2.588(5) . ? Se5 In10 2.549(5) 6_464 ? Se6 In9 2.543(5) 5_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 Se7 In1 Se8 106.9(2) . . ? Se7 In1 Se1 107.6(2) . . ? Se8 In1 Se1 110.4(2) . . ? Se7 In1 Se2 108.3(2) . . ? Se8 In1 Se2 110.8(2) . . ? Se1 In1 Se2 112.58(14) . . ? Se10 In2 Se14 106.7(2) . . ? Se10 In2 Se2 107.4(2) . . ? Se14 In2 Se2 110.8(2) . . ? Se10 In2 Se4 109.4(2) . . ? Se14 In2 Se4 109.6(2) . . ? Se2 In2 Se4 112.79(15) . . ? Se11 In3 Se13 107.5(2) . . ? Se11 In3 Se1 107.3(2) . . ? Se13 In3 Se1 110.8(2) . . ? Se11 In3 Se3 108.7(2) . . ? Se13 In3 Se3 110.0(2) . . ? Se1 In3 Se3 112.39(15) . . ? Se16 In4 Se9 107.6(2) . . ? Se16 In4 Se3 107.5(2) . . ? Se9 In4 Se3 109.6(2) . . ? Se16 In4 Se4 107.8(2) . . ? Se9 In4 Se4 111.2(2) . . ? Se3 In4 Se4 112.87(14) . . ? Se15 In5 Se12 109.1(2) . . ? Se15 In5 Se1 111.3(2) . . ? Se12 In5 Se1 107.7(2) . . ? Se15 In5 Se4 107.4(2) . . ? Se12 In5 Se4 109.8(2) . . ? Se1 In5 Se4 111.55(14) . . ? Se6 In6 Se12 108.6(2) . . ? Se6 In6 Se8 110.7(2) . . ? Se12 In6 Se8 112.5(2) . . ? Se6 In6 Se10 96.9(2) . . ? Se12 In6 Se10 114.4(2) . . ? Se8 In6 Se10 112.6(2) . . ? Se18 In7 Se17 108.8(2) . . ? Se18 In7 Se3 107.5(2) . . ? Se17 In7 Se3 111.3(2) . . ? Se18 In7 Se2 110.6(2) . . ? Se17 In7 Se2 107.1(2) . . ? Se3 In7 Se2 111.62(14) . . ? Se5 In8 Se14 110.2(2) . . ? Se5 In8 Se17 110.5(2) . . ? Se14 In8 Se17 111.6(2) . . ? Se5 In8 Se16 95.3(2) . . ? Se14 In8 Se16 114.2(2) . . ? Se17 In8 Se16 114.0(2) . . ? Se6 In9 Se15 110.8(2) 5 . ? Se6 In9 Se9 110.4(2) 5 . ? Se15 In9 Se9 111.8(2) . . ? Se6 In9 Se11 95.3(2) 5 . ? Se15 In9 Se11 115.3(2) . . ? Se9 In9 Se11 112.1(2) . . ? Se5 In10 Se13 111.0(2) 6_564 . ? Se5 In10 Se18 108.7(2) 6_564 . ? Se13 In10 Se18 112.8(2) . . ? Se5 In10 Se7 95.5(2) 6_564 . ? Se13 In10 Se7 111.5(2) . . ? Se18 In10 Se7 116.0(2) . . ? In1 Se1 In3 107.42(14) . . ? In1 Se1 In5 107.5(2) . . ? In3 Se1 In5 109.4(2) . . ? In2 Se2 In7 107.47(15) . . ? In2 Se2 In1 107.18(15) . . ? In7 Se2 In1 109.5(2) . . ? In4 Se3 In7 108.9(2) . . ? In4 Se3 In3 107.29(14) . . ? In7 Se3 In3 107.8(2) . . ? In2 Se4 In4 107.95(14) . . ? In2 Se4 In5 108.9(2) . . ? In4 Se4 In5 106.86(15) . . ? In10 Se5 In8 109.7(2) 6_464 . ? In9 Se6 In6 110.2(2) 5_545 . ? In1 Se7 In10 105.8(2) . . ? In1 Se8 In6 102.6(2) . . ? In4 Se9 In9 103.4(2) . . ? In2 Se10 In6 105.7(2) . . ? In3 Se11 In9 106.2(2) . . ? In5 Se12 In6 105.3(2) . . ? In3 Se13 In10 102.7(2) . . ? In2 Se14 In8 102.6(2) . . ? In5 Se15 In9 104.5(2) . . ? In4 Se16 In8 106.3(2) . . ? In7 Se17 In8 104.6(2) . . ? In7 Se18 In10 104.1(2) . . ? _refine_diff_density_max 1.767 _refine_diff_density_min -1.279 _refine_diff_density_rms 0.372 data_datam_5 _database_code_CSD 185961 _audit_creation_method SHELXL _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_structural ? _chemical_formula_analytical ? _chemical_formula_sum 'C15 H48 In10 N6 Se18' _chemical_formula_weight 2882.07 _chemical_melting_point ? _chemical_compound_source ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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' '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' 'N' 'N' 0.0061 0.0033 '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+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 20.096(3) _cell_length_b 20.096(3) _cell_length_c 33.001(7) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 13327.0(38) _cell_formula_units_Z 8 _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 2.873 _exptl_crystal_density_method ? _exptl_crystal_F_000 10256 _exptl_absorpt_coefficient_mu 13.242 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _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 ? _diffrn_measurement_method ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54422 _diffrn_reflns_av_R_equivalents 0.2841 _diffrn_reflns_av_sigmaI/netI 0.2863 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.19 _diffrn_reflns_theta_max 22.50 _reflns_number_total 8694 _reflns_number_observed 3244 _reflns_observed_criterion >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-86 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-93 (Sheldrick, 1993)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refinement on F^2^ for ALL reflections except for 10 with very negative F^2^ or flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses 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 observed criterion of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0600P)^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 ? _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.54(4) _refine_ls_number_reflns 8684 _refine_ls_number_parameters 254 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1906 _refine_ls_R_factor_obs 0.0668 _refine_ls_wR_factor_all 0.1914 _refine_ls_wR_factor_obs 0.1527 _refine_ls_goodness_of_fit_all 0.852 _refine_ls_goodness_of_fit_obs 1.156 _refine_ls_restrained_S_all 0.874 _refine_ls_restrained_S_obs 1.156 _refine_ls_shift/esd_max 0.002 _refine_ls_shift/esd_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_thermal_displace_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_group In1 In 0.2844(2) 0.6332(2) 0.01234(10) 0.0438(10) Uani 1 d . . In2 In 0.1050(2) 0.7403(2) -0.00022(10) 0.0462(10) Uani 1 d . . In3 In 0.3948(2) 0.8099(2) -0.00298(11) 0.0466(10) Uani 1 d . . In4 In 0.2162(2) 0.9187(2) -0.01159(10) 0.0470(10) Uani 1 d . . In5 In 0.2480(2) 0.7953(2) 0.08949(10) 0.0438(10) Uani 1 d . . In6 In 0.1438(2) 0.6245(2) 0.09756(10) 0.0480(10) Uani 1 d . . In7 In 0.2516(2) 0.7555(2) -0.09089(10) 0.0473(10) Uani 1 d . . In8 In 0.0812(2) 0.8597(2) -0.09584(10) 0.0515(10) Uani 1 d . . In9 In 0.3530(2) 0.9629(2) 0.07300(10) 0.0483(10) Uani 1 d . . In10 In 0.4227(2) 0.6557(2) -0.07612(11) 0.0518(10) Uani 1 d . . Se1 Se 0.3411(2) 0.7320(2) 0.05132(14) 0.0448(13) Uani 1 d . . Se2 Se 0.1949(2) 0.6731(2) -0.03965(14) 0.0476(14) Uani 1 d . . Se3 Se 0.3061(2) 0.8567(2) -0.05370(15) 0.0472(14) Uani 1 d . . Se4 Se 0.1559(2) 0.8403(3) 0.03944(15) 0.0476(14) Uani 1 d . . Se5 Se 0.0020(3) 0.9268(3) -0.1400(2) 0.067(2) Uani 1 d . . Se6 Se 0.0737(3) 0.5540(3) 0.1456(2) 0.072(2) Uani 1 d . . Se7 Se 0.3766(3) 0.5721(3) -0.0233(2) 0.066(2) Uani 1 d . . Se8 Se 0.2308(3) 0.5527(2) 0.0611(2) 0.057(2) Uani 1 d . . Se9 Se 0.2686(3) 1.0167(2) 0.0247(2) 0.063(2) Uani 1 d . . Se10 Se 0.0495(3) 0.6629(3) 0.0498(2) 0.061(2) Uani 1 d . . Se11 Se 0.4481(3) 0.9031(3) 0.0358(2) 0.063(2) Uani 1 d . . Se12 Se 0.1949(3) 0.7169(3) 0.14033(15) 0.062(2) Uani 1 d . . Se13 Se 0.4859(2) 0.7511(3) -0.0424(2) 0.060(2) Uani 1 d . . Se14 Se 0.0161(2) 0.7809(3) -0.0491(2) 0.060(2) Uani 1 d . . Se15 Se 0.2931(3) 0.8953(3) 0.1279(2) 0.060(2) Uani 1 d . . Se16 Se 0.1308(3) 0.9622(3) -0.0604(2) 0.066(2) Uani 1 d . . Se17 Se 0.1632(3) 0.7941(3) -0.14060(15) 0.065(2) Uani 1 d . . Se18 Se 0.3402(3) 0.6949(3) -0.1304(2) 0.072(2) Uani 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 In1 0.046(2) 0.037(2) 0.048(2) 0.001(2) 0.009(2) 0.001(2) In2 0.043(2) 0.050(2) 0.045(2) 0.008(2) -0.005(2) -0.004(2) In3 0.045(2) 0.040(2) 0.055(2) -0.007(2) 0.005(2) -0.002(2) In4 0.048(2) 0.042(2) 0.052(3) -0.003(2) -0.008(2) 0.001(2) In5 0.041(2) 0.048(2) 0.043(2) -0.003(2) 0.002(2) -0.006(2) In6 0.043(2) 0.051(2) 0.049(2) 0.013(2) 0.006(2) -0.006(2) In7 0.053(2) 0.044(2) 0.045(2) 0.001(2) 0.003(2) 0.004(2) In8 0.053(3) 0.048(2) 0.054(2) 0.002(2) -0.017(2) 0.005(2) In9 0.047(2) 0.042(2) 0.057(2) -0.012(2) -0.003(2) -0.002(2) In10 0.052(3) 0.047(2) 0.057(3) -0.006(2) 0.016(2) 0.008(2) Se1 0.041(3) 0.049(3) 0.045(3) -0.003(3) 0.002(3) -0.002(3) Se2 0.055(4) 0.048(3) 0.040(3) 0.005(3) -0.002(3) 0.001(3) Se3 0.047(4) 0.041(3) 0.053(3) 0.001(3) 0.004(3) 0.002(3) Se4 0.041(3) 0.049(3) 0.052(3) 0.002(3) -0.002(3) -0.003(3) Se5 0.083(4) 0.043(4) 0.076(4) 0.000(3) -0.030(4) 0.007(3) Se6 0.053(4) 0.074(4) 0.088(5) 0.044(4) 0.012(3) 0.007(3) Se7 0.066(4) 0.047(4) 0.083(4) 0.007(3) 0.029(3) 0.011(3) Se8 0.060(4) 0.039(3) 0.071(4) 0.017(3) 0.015(3) -0.003(3) Se9 0.063(4) 0.043(4) 0.082(5) -0.010(3) -0.018(3) -0.001(3) Se10 0.050(4) 0.063(4) 0.069(4) 0.026(3) -0.005(3) -0.013(3) Se11 0.045(4) 0.053(4) 0.093(4) -0.025(3) 0.009(3) -0.001(3) Se12 0.075(4) 0.067(4) 0.044(3) 0.002(3) 0.004(3) -0.018(3) Se13 0.049(4) 0.051(4) 0.080(4) -0.016(3) 0.014(3) 0.002(3) Se14 0.046(4) 0.064(4) 0.069(4) 0.018(3) -0.016(3) -0.007(3) Se15 0.067(4) 0.058(4) 0.056(4) -0.015(3) 0.000(3) -0.016(3) Se16 0.067(4) 0.046(4) 0.084(5) -0.001(3) -0.023(3) 0.000(3) Se17 0.076(4) 0.071(4) 0.048(3) 0.001(3) -0.013(3) 0.022(3) Se18 0.087(5) 0.078(5) 0.051(4) -0.007(3) 0.011(3) 0.023(4) _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 Se7 2.514(6) . ? In1 Se8 2.524(6) . ? In1 Se2 2.612(6) . ? In1 Se1 2.626(6) . ? In2 Se10 2.527(6) . ? In2 Se14 2.541(6) . ? In2 Se4 2.607(6) . ? In2 Se2 2.605(6) . ? In3 Se11 2.508(6) . ? In3 Se13 2.537(6) . ? In3 Se1 2.613(6) . ? In3 Se3 2.621(6) . ? In4 Se16 2.511(6) . ? In4 Se9 2.533(6) . ? In4 Se3 2.597(6) . ? In4 Se4 2.606(6) . ? In5 Se12 2.537(6) . ? In5 Se15 2.542(6) . ? In5 Se1 2.590(6) . ? In5 Se4 2.639(6) . ? In6 Se12 2.549(6) . ? In6 Se6 2.549(7) . ? In6 Se8 2.566(6) . ? In6 Se10 2.583(6) . ? In7 Se18 2.520(6) . ? In7 Se17 2.539(6) . ? In7 Se3 2.615(6) . ? In7 Se2 2.627(6) . ? In8 Se5 2.545(6) . ? In8 Se16 2.570(6) . ? In8 Se14 2.570(6) . ? In8 Se17 2.576(7) . ? In9 Se15 2.564(6) . ? In9 Se9 2.565(7) . ? In9 Se11 2.570(6) . ? In9 Se6 2.569(6) 5 ? In10 Se13 2.555(6) . ? In10 Se5 2.557(6) 6_564 ? In10 Se18 2.564(7) . ? In10 Se7 2.593(6) . ? Se5 In10 2.557(6) 6_464 ? Se6 In9 2.569(6) 5_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 Se7 In1 Se8 107.4(2) . . ? Se7 In1 Se2 110.5(2) . . ? Se8 In1 Se2 108.7(2) . . ? Se7 In1 Se1 106.2(2) . . ? Se8 In1 Se1 111.0(2) . . ? Se2 In1 Se1 112.9(2) . . ? Se10 In2 Se14 107.6(2) . . ? Se10 In2 Se4 108.6(2) . . ? Se14 In2 Se4 110.4(2) . . ? Se10 In2 Se2 108.2(2) . . ? Se14 In2 Se2 109.7(2) . . ? Se4 In2 Se2 112.2(2) . . ? Se11 In3 Se13 107.6(2) . . ? Se11 In3 Se1 105.9(2) . . ? Se13 In3 Se1 111.7(2) . . ? Se11 In3 Se3 110.4(2) . . ? Se13 In3 Se3 109.3(2) . . ? Se1 In3 Se3 111.8(2) . . ? Se16 In4 Se9 108.5(2) . . ? Se16 In4 Se3 107.4(2) . . ? Se9 In4 Se3 109.7(2) . . ? Se16 In4 Se4 107.9(2) . . ? Se9 In4 Se4 110.9(2) . . ? Se3 In4 Se4 112.3(2) . . ? Se12 In5 Se15 108.1(2) . . ? Se12 In5 Se1 108.7(2) . . ? Se15 In5 Se1 111.9(2) . . ? Se12 In5 Se4 109.4(2) . . ? Se15 In5 Se4 107.0(2) . . ? Se1 In5 Se4 111.7(2) . . ? Se12 In6 Se6 106.5(2) . . ? Se12 In6 Se8 113.2(2) . . ? Se6 In6 Se8 110.8(2) . . ? Se12 In6 Se10 114.6(2) . . ? Se6 In6 Se10 98.1(2) . . ? Se8 In6 Se10 112.4(2) . . ? Se18 In7 Se17 107.9(2) . . ? Se18 In7 Se3 108.8(2) . . ? Se17 In7 Se3 111.0(2) . . ? Se18 In7 Se2 109.6(2) . . ? Se17 In7 Se2 107.7(2) . . ? Se3 In7 Se2 111.7(2) . . ? Se5 In8 Se16 94.5(2) . . ? Se5 In8 Se14 110.6(2) . . ? Se16 In8 Se14 114.7(2) . . ? Se5 In8 Se17 110.0(2) . . ? Se16 In8 Se17 115.1(2) . . ? Se14 In8 Se17 110.7(2) . . ? Se15 In9 Se9 110.6(2) . . ? Se15 In9 Se11 116.0(2) . . ? Se9 In9 Se11 113.1(2) . . ? Se15 In9 Se6 111.2(2) . 5 ? Se9 In9 Se6 109.3(2) . 5 ? Se11 In9 Se6 95.7(2) . 5 ? Se13 In10 Se5 111.5(2) . 6_564 ? Se13 In10 Se18 113.3(2) . . ? Se5 In10 Se18 107.3(2) 6_564 . ? Se13 In10 Se7 111.7(2) . . ? Se5 In10 Se7 95.5(2) 6_564 . ? Se18 In10 Se7 116.0(2) . . ? In5 Se1 In3 109.7(2) . . ? In5 Se1 In1 107.3(2) . . ? In3 Se1 In1 107.2(2) . . ? In2 Se2 In1 108.0(2) . . ? In2 Se2 In7 107.2(2) . . ? In1 Se2 In7 108.5(2) . . ? In4 Se3 In7 109.5(2) . . ? In4 Se3 In3 107.7(2) . . ? In7 Se3 In3 107.8(2) . . ? In2 Se4 In4 108.9(2) . . ? In2 Se4 In5 109.0(2) . . ? In4 Se4 In5 106.6(2) . . ? In8 Se5 In10 107.3(2) . 6_464 ? In6 Se6 In9 109.3(2) . 5_545 ? In1 Se7 In10 105.1(2) . . ? In1 Se8 In6 103.3(2) . . ? In4 Se9 In9 103.9(2) . . ? In2 Se10 In6 105.0(2) . . ? In3 Se11 In9 106.0(2) . . ? In5 Se12 In6 104.8(2) . . ? In3 Se13 In10 102.4(2) . . ? In2 Se14 In8 102.7(2) . . ? In5 Se15 In9 103.5(2) . . ? In4 Se16 In8 106.1(2) . . ? In7 Se17 In8 103.5(2) . . ? In7 Se18 In10 104.1(2) . . ? _refine_diff_density_max 1.294 _refine_diff_density_min -0.896 _refine_diff_density_rms 0.281