# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2011 data_global _journal_name_full 'Dalton Trans.' _journal_coden_cambridge 0222 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Yao, Jiyong' _publ_contact_author_email jyao@mail.ipc.ac.cn _publ_author_name 'Jiyong Yao' data_finalt _database_code_depnum_ccdc_archive 'CCDC 823407' #TrackingRef '- Ba5Ga4Se10 cif.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba5 Ga4 Se10' _chemical_formula_weight 1755.18 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Ga Ga 0.2307 1.6083 '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' _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4/m c m' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -y, -z+1/2' 'y, x, -z+1/2' '-x, y, -z+1/2' '-y, -x, -z+1/2' 'x+1/2, y+1/2, z+1/2' '-y+1/2, x+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, z+1/2' 'x+1/2, -y+1/2, -z+1' 'y+1/2, x+1/2, -z+1' '-x+1/2, y+1/2, -z+1' '-y+1/2, -x+1/2, -z+1' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, y, z-1/2' '-y, -x, z-1/2' 'x, -y, z-1/2' 'y, x, z-1/2' '-x+1/2, -y+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' 'x+1/2, y+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, z' '-y+1/2, -x+1/2, z' 'x+1/2, -y+1/2, z' 'y+1/2, x+1/2, z' _cell_length_a 8.7522(18) _cell_length_b 8.7522(18) _cell_length_c 13.971(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1070.2(8) _cell_formula_units_Z 2 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 5490 _cell_measurement_theta_min 2.9 _cell_measurement_theta_max 30.9 _exptl_crystal_description block _exptl_crystal_colour red _exptl_crystal_size_max 0.324 _exptl_crystal_size_mid 0.242 _exptl_crystal_size_min 0.146 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 5.447 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1488 _exptl_absorpt_coefficient_mu 30.976 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.132 _exptl_absorpt_correction_T_max 0.356 _exptl_absorpt_process_details 'CrystalClear (Rigaku Inc., 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'Rotating Anode' _diffrn_radiation_monochromator 'Graphite Monochromator' _diffrn_measurement_device_type 'Rigaku AFC10 diffractometer' _diffrn_measurement_method '\f and \w scan' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 5490 _diffrn_reflns_av_R_equivalents 0.0757 _diffrn_reflns_av_sigmaI/netI 0.0374 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 2.92 _diffrn_reflns_theta_max 30.96 _reflns_number_total 486 _reflns_number_gt 467 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement 'CrystalClear (Rigaku Inc., 2008)' _computing_data_reduction 'CrystalClear (Rigaku Inc., 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'SHELXL-97 (Sheldrick, 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick, 1997)' _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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment . _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00149(13) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 486 _refine_ls_number_parameters 24 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0380 _refine_ls_R_factor_gt 0.0347 _refine_ls_wR_factor_ref 0.0641 _refine_ls_wR_factor_gt 0.0633 _refine_ls_goodness_of_fit_ref 1.380 _refine_ls_restrained_S_all 1.380 _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 Ba1 Ba 0.0000 0.0000 0.2500 0.0165(2) Uani 1 8 d S . . Ba2 Ba 0.64862(6) 0.14862(6) 0.0000 0.0094(2) Uani 0.75 4 d SP . . Ga1 Ga 0.0343(3) 0.2693(3) 0.0000 0.0077(5) Uani 0.25 2 d SP . . Ga2 Ga 0.0000 0.5000 0.2500 0.0118(3) Uani 1 8 d S . . Se1 Se 0.15357(5) 0.65357(5) 0.14593(5) 0.0150(2) Uani 1 2 d S . . Se2 Se 0.0000 0.0000 0.0000 0.0047(3) Uani 1 8 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 Ba1 0.0195(3) 0.0195(3) 0.0105(4) 0.000 0.000 0.000 Ba2 0.0102(3) 0.0102(3) 0.0078(3) 0.000 0.000 0.0031(2) Ga1 0.0098(14) 0.0058(13) 0.0076(12) 0.000 0.000 -0.0059(10) Ga2 0.0151(5) 0.0151(5) 0.0051(6) 0.000 0.000 0.000 Se1 0.0155(3) 0.0155(3) 0.0139(4) -0.00197(15) -0.00197(15) -0.0105(2) Se2 0.0020(3) 0.0020(3) 0.0101(6) 0.000 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 Ba1 Se2 3.493(2) 5 ? Ba1 Se2 3.493(2) . ? Ba1 Se1 3.6213(8) 26_455 ? Ba1 Se1 3.6213(8) 4_455 ? Ba1 Se1 3.6213(8) 25 ? Ba1 Se1 3.6213(8) 28_545 ? Ba1 Se1 3.6213(8) 1_545 ? Ba1 Se1 3.6213(8) 2_655 ? Ba1 Se1 3.6213(8) 27_445 ? Ba1 Se1 3.6213(8) 3_565 ? Ba1 Ba2 4.8321(17) 2_545 ? Ba1 Ba2 4.8321(17) 10_545 ? Ba2 Ga1 1.232(3) 13_554 ? Ba2 Ga1 1.232(3) 2_655 ? Ba2 Se1 3.1861(13) 3_665 ? Ba2 Se1 3.1861(13) 17_665 ? Ba2 Se2 3.3391(7) 1_655 ? Ba2 Se2 3.3391(7) 13_554 ? Ba2 Se1 3.3397(11) 20_655 ? Ba2 Se1 3.3397(11) 18 ? Ba2 Se1 3.3397(11) 4 ? Ba2 Se1 3.3397(11) 2_655 ? Ba2 Ga1 3.537(3) 1_655 ? Ba2 Ga1 3.537(3) 14_554 ? Ga1 Ba2 1.232(3) 18_565 ? Ga1 Se2 2.376(3) . ? Ga1 Ga1 2.432(5) 30 ? Ga1 Se1 2.705(2) 17_565 ? Ga1 Se1 2.705(2) 3_565 ? Ga1 Ba2 3.537(3) 1_455 ? Ga1 Ba2 3.686(3) 2 ? Ga2 Se1 2.3932(9) 3_565 ? Ga2 Se1 2.3932(9) 28 ? Ga2 Se1 2.3932(9) 26_455 ? Ga2 Se1 2.3932(9) . ? Se1 Ga1 2.705(2) 30 ? Se1 Ga1 2.705(2) 17_565 ? Se1 Ba2 3.1861(13) 17_665 ? Se1 Ba2 3.3397(11) 18_565 ? Se1 Ba2 3.3397(11) 2 ? Se1 Ba1 3.6213(8) 25 ? Se1 Ba1 3.6213(8) 1_565 ? Se2 Ga1 2.376(3) 17 ? Se2 Ga1 2.376(3) 18 ? Se2 Ga1 2.376(3) 2 ? Se2 Ba2 3.3391(7) 18_565 ? Se2 Ba2 3.3391(7) 2_545 ? Se2 Ba2 3.3391(7) 1_455 ? Se2 Ba2 3.3391(7) 17_655 ? Se2 Ba1 3.493(2) 17 ? 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 Ba1 Se2 180.0 5 . ? Se2 Ba1 Se1 66.327(18) 5 26_455 ? Se2 Ba1 Se1 113.673(18) . 26_455 ? Se2 Ba1 Se1 113.673(18) 5 4_455 ? Se2 Ba1 Se1 66.327(18) . 4_455 ? Se1 Ba1 Se1 141.51(2) 26_455 4_455 ? Se2 Ba1 Se1 66.327(18) 5 25 ? Se2 Ba1 Se1 113.673(18) . 25 ? Se1 Ba1 Se1 80.723(13) 26_455 25 ? Se1 Ba1 Se1 136.424(19) 4_455 25 ? Se2 Ba1 Se1 66.327(18) 5 28_545 ? Se2 Ba1 Se1 113.673(18) . 28_545 ? Se1 Ba1 Se1 132.65(4) 26_455 28_545 ? Se1 Ba1 Se1 62.59(3) 4_455 28_545 ? Se1 Ba1 Se1 80.723(13) 25 28_545 ? Se2 Ba1 Se1 113.673(18) 5 1_545 ? Se2 Ba1 Se1 66.327(18) . 1_545 ? Se1 Ba1 Se1 136.424(19) 26_455 1_545 ? Se1 Ba1 Se1 80.723(13) 4_455 1_545 ? Se1 Ba1 Se1 62.59(3) 25 1_545 ? Se1 Ba1 Se1 66.29(3) 28_545 1_545 ? Se2 Ba1 Se1 113.673(18) 5 2_655 ? Se2 Ba1 Se1 66.327(18) . 2_655 ? Se1 Ba1 Se1 62.59(3) 26_455 2_655 ? Se1 Ba1 Se1 132.65(4) 4_455 2_655 ? Se1 Ba1 Se1 66.29(3) 25 2_655 ? Se1 Ba1 Se1 141.51(2) 28_545 2_655 ? Se1 Ba1 Se1 80.723(13) 1_545 2_655 ? Se2 Ba1 Se1 66.327(18) 5 27_445 ? Se2 Ba1 Se1 113.673(18) . 27_445 ? Se1 Ba1 Se1 80.723(13) 26_455 27_445 ? Se1 Ba1 Se1 66.29(3) 4_455 27_445 ? Se1 Ba1 Se1 132.65(4) 25 27_445 ? Se1 Ba1 Se1 80.723(13) 28_545 27_445 ? Se1 Ba1 Se1 141.51(2) 1_545 27_445 ? Se1 Ba1 Se1 136.424(19) 2_655 27_445 ? Se2 Ba1 Se1 113.673(18) 5 3_565 ? Se2 Ba1 Se1 66.327(18) . 3_565 ? Se1 Ba1 Se1 66.29(3) 26_455 3_565 ? Se1 Ba1 Se1 80.723(13) 4_455 3_565 ? Se1 Ba1 Se1 141.51(2) 25 3_565 ? Se1 Ba1 Se1 136.424(19) 28_545 3_565 ? Se1 Ba1 Se1 132.65(4) 1_545 3_565 ? Se1 Ba1 Se1 80.723(13) 2_655 3_565 ? Se1 Ba1 Se1 62.59(3) 27_445 3_565 ? Se2 Ba1 Ba2 136.288(19) 5 2_545 ? Se2 Ba1 Ba2 43.712(19) . 2_545 ? Se1 Ba1 Ba2 157.371(12) 26_455 2_545 ? Se1 Ba1 Ba2 41.251(14) 4_455 2_545 ? Se1 Ba1 Ba2 106.22(2) 25 2_545 ? Se1 Ba1 Ba2 69.97(4) 28_545 2_545 ? Se1 Ba1 Ba2 43.682(13) 1_545 2_545 ? Se1 Ba1 Ba2 99.87(3) 2_655 2_545 ? Se1 Ba1 Ba2 107.52(2) 27_445 2_545 ? Se1 Ba1 Ba2 98.21(3) 3_565 2_545 ? Se2 Ba1 Ba2 43.71(2) 5 10_545 ? Se2 Ba1 Ba2 136.288(19) . 10_545 ? Se1 Ba1 Ba2 41.251(14) 26_455 10_545 ? Se1 Ba1 Ba2 157.371(12) 4_455 10_545 ? Se1 Ba1 Ba2 43.682(13) 25 10_545 ? Se1 Ba1 Ba2 99.87(3) 28_545 10_545 ? Se1 Ba1 Ba2 106.22(2) 1_545 10_545 ? Se1 Ba1 Ba2 69.97(4) 2_655 10_545 ? Se1 Ba1 Ba2 98.21(3) 27_445 10_545 ? Se1 Ba1 Ba2 107.52(2) 3_565 10_545 ? Ba2 Ba1 Ba2 149.896(19) 2_545 10_545 ? Ga1 Ba2 Ga1 161.4(3) 13_554 2_655 ? Ga1 Ba2 Se1 97.15(10) 13_554 3_665 ? Ga1 Ba2 Se1 97.15(10) 2_655 3_665 ? Ga1 Ba2 Se1 97.15(10) 13_554 17_665 ? Ga1 Ba2 Se1 97.15(10) 2_655 17_665 ? Se1 Ba2 Se1 79.57(5) 3_665 17_665 ? Ga1 Ba2 Se2 167.24(14) 13_554 1_655 ? Ga1 Ba2 Se2 31.39(13) 2_655 1_655 ? Se1 Ba2 Se2 73.214(12) 3_665 1_655 ? Se1 Ba2 Se2 73.214(12) 17_665 1_655 ? Ga1 Ba2 Se2 31.39(13) 13_554 13_554 ? Ga1 Ba2 Se2 167.24(14) 2_655 13_554 ? Se1 Ba2 Se2 73.214(12) 3_665 13_554 ? Se1 Ba2 Se2 73.214(12) 17_665 13_554 ? Se2 Ba2 Se2 135.85(2) 1_655 13_554 ? Ga1 Ba2 Se1 49.40(8) 13_554 20_655 ? Ga1 Ba2 Se1 118.20(10) 2_655 20_655 ? Se1 Ba2 Se1 144.479(16) 3_665 20_655 ? Se1 Ba2 Se1 91.87(4) 17_665 20_655 ? Se2 Ba2 Se1 137.26(2) 1_655 20_655 ? Se2 Ba2 Se1 71.309(11) 13_554 20_655 ? Ga1 Ba2 Se1 118.20(10) 13_554 18 ? Ga1 Ba2 Se1 49.40(8) 2_655 18 ? Se1 Ba2 Se1 144.479(16) 3_665 18 ? Se1 Ba2 Se1 91.87(4) 17_665 18 ? Se2 Ba2 Se1 71.309(11) 1_655 18 ? Se2 Ba2 Se1 137.26(2) 13_554 18 ? Se1 Ba2 Se1 69.39(3) 20_655 18 ? Ga1 Ba2 Se1 118.20(10) 13_554 4 ? Ga1 Ba2 Se1 49.40(8) 2_655 4 ? Se1 Ba2 Se1 91.87(4) 3_665 4 ? Se1 Ba2 Se1 144.479(16) 17_665 4 ? Se2 Ba2 Se1 71.309(11) 1_655 4 ? Se2 Ba2 Se1 137.26(2) 13_554 4 ? Se1 Ba2 Se1 113.16(3) 20_655 4 ? Se1 Ba2 Se1 75.25(4) 18 4 ? Ga1 Ba2 Se1 49.40(8) 13_554 2_655 ? Ga1 Ba2 Se1 118.20(10) 2_655 2_655 ? Se1 Ba2 Se1 91.87(4) 3_665 2_655 ? Se1 Ba2 Se1 144.479(16) 17_665 2_655 ? Se2 Ba2 Se1 137.26(2) 1_655 2_655 ? Se2 Ba2 Se1 71.309(11) 13_554 2_655 ? Se1 Ba2 Se1 75.25(4) 20_655 2_655 ? Se1 Ba2 Se1 113.16(3) 18 2_655 ? Se1 Ba2 Se1 69.39(3) 4 2_655 ? Ga1 Ba2 Ga1 126.94(10) 13_554 1_655 ? Ga1 Ba2 Ga1 71.69(17) 2_655 1_655 ? Se1 Ba2 Ga1 47.09(3) 3_665 1_655 ? Se1 Ba2 Ga1 47.09(3) 17_665 1_655 ? Se2 Ba2 Ga1 40.30(4) 1_655 1_655 ? Se2 Ba2 Ga1 95.55(5) 13_554 1_655 ? Se1 Ba2 Ga1 138.76(3) 20_655 1_655 ? Se1 Ba2 Ga1 102.95(4) 18 1_655 ? Se1 Ba2 Ga1 102.95(4) 4 1_655 ? Se1 Ba2 Ga1 138.76(3) 2_655 1_655 ? Ga1 Ba2 Ga1 71.69(17) 13_554 14_554 ? Ga1 Ba2 Ga1 126.94(10) 2_655 14_554 ? Se1 Ba2 Ga1 47.09(3) 3_665 14_554 ? Se1 Ba2 Ga1 47.09(3) 17_665 14_554 ? Se2 Ba2 Ga1 95.55(5) 1_655 14_554 ? Se2 Ba2 Ga1 40.30(4) 13_554 14_554 ? Se1 Ba2 Ga1 102.95(4) 20_655 14_554 ? Se1 Ba2 Ga1 138.76(3) 18 14_554 ? Se1 Ba2 Ga1 138.76(3) 4 14_554 ? Se1 Ba2 Ga1 102.95(4) 2_655 14_554 ? Ga1 Ba2 Ga1 55.26(9) 1_655 14_554 ? Ba2 Ga1 Se2 132.94(19) 18_565 . ? Ba2 Ga1 Ga1 9.32(13) 18_565 30 ? Se2 Ga1 Ga1 142.25(7) . 30 ? Ba2 Ga1 Se1 110.37(10) 18_565 17_565 ? Se2 Ga1 Se1 99.84(7) . 17_565 ? Ga1 Ga1 Se1 104.67(6) 30 17_565 ? Ba2 Ga1 Se1 110.37(10) 18_565 3_565 ? Se2 Ga1 Se1 99.84(7) . 3_565 ? Ga1 Ga1 Se1 104.67(6) 30 3_565 ? Se1 Ga1 Se1 97.84(10) 17_565 3_565 ? Ba2 Ga1 Ba2 161.69(17) 18_565 1_455 ? Se2 Ga1 Ba2 65.38(6) . 1_455 ? Ga1 Ga1 Ba2 152.37(4) 30 1_455 ? Se1 Ga1 Ba2 59.63(6) 17_565 1_455 ? Se1 Ga1 Ba2 59.63(6) 3_565 1_455 ? Ba2 Ga1 Ba2 80.05(13) 18_565 2 ? Se2 Ga1 Ba2 147.01(11) . 2 ? Ga1 Ga1 Ba2 70.74(4) 30 2 ? Se1 Ga1 Ba2 60.73(5) 17_565 2 ? Se1 Ga1 Ba2 60.73(5) 3_565 2 ? Ba2 Ga1 Ba2 81.63(6) 1_455 2 ? Se1 Ga2 Se1 111.66(3) 3_565 28 ? Se1 Ga2 Se1 111.66(3) 3_565 26_455 ? Se1 Ga2 Se1 105.17(5) 28 26_455 ? Se1 Ga2 Se1 105.17(5) 3_565 . ? Se1 Ga2 Se1 111.66(3) 28 . ? Se1 Ga2 Se1 111.66(3) 26_455 . ? Ga2 Se1 Ga1 104.88(6) . 30 ? Ga2 Se1 Ga1 104.88(6) . 17_565 ? Ga1 Se1 Ga1 74.65(10) 30 17_565 ? Ga2 Se1 Ba2 177.63(3) . 17_665 ? Ga1 Se1 Ba2 73.28(6) 30 17_665 ? Ga1 Se1 Ba2 73.28(6) 17_565 17_665 ? Ga2 Se1 Ba2 85.34(4) . 18_565 ? Ga1 Se1 Ba2 20.24(5) 30 18_565 ? Ga1 Se1 Ba2 74.32(6) 17_565 18_565 ? Ba2 Se1 Ba2 92.68(4) 17_665 18_565 ? Ga2 Se1 Ba2 85.34(4) . 2 ? Ga1 Se1 Ba2 74.32(6) 30 2 ? Ga1 Se1 Ba2 20.24(5) 17_565 2 ? Ba2 Se1 Ba2 92.68(4) 17_665 2 ? Ba2 Se1 Ba2 66.84(3) 18_565 2 ? Ga2 Se1 Ba1 91.02(2) . 25 ? Ga1 Se1 Ba1 82.41(6) 30 25 ? Ga1 Se1 Ba1 154.72(5) 17_565 25 ? Ba2 Se1 Ba1 90.21(2) 17_665 25 ? Ba2 Se1 Ba1 87.82(2) 18_565 25 ? Ba2 Se1 Ba1 154.602(18) 2 25 ? Ga2 Se1 Ba1 91.02(2) . 1_565 ? Ga1 Se1 Ba1 154.72(5) 30 1_565 ? Ga1 Se1 Ba1 82.41(6) 17_565 1_565 ? Ba2 Se1 Ba1 90.21(2) 17_665 1_565 ? Ba2 Se1 Ba1 154.602(18) 18_565 1_565 ? Ba2 Se1 Ba1 87.82(2) 2 1_565 ? Ba1 Se1 Ba1 117.41(3) 25 1_565 ? Ga1 Se2 Ga1 180.00(14) . 17 ? Ga1 Se2 Ga1 90.0 . 18 ? Ga1 Se2 Ga1 90.0 17 18 ? Ga1 Se2 Ga1 90.0 . 2 ? Ga1 Se2 Ga1 90.0 17 2 ? Ga1 Se2 Ga1 180.000(16) 18 2 ? Ga1 Se2 Ba2 15.67(7) . 18_565 ? Ga1 Se2 Ba2 164.33(7) 17 18_565 ? Ga1 Se2 Ba2 74.33(7) 18 18_565 ? Ga1 Se2 Ba2 105.67(7) 2 18_565 ? Ga1 Se2 Ba2 164.33(7) . 2_545 ? Ga1 Se2 Ba2 15.67(7) 17 2_545 ? Ga1 Se2 Ba2 105.67(7) 18 2_545 ? Ga1 Se2 Ba2 74.33(7) 2 2_545 ? Ba2 Se2 Ba2 180.000(7) 18_565 2_545 ? Ga1 Se2 Ba2 74.33(7) . 1_455 ? Ga1 Se2 Ba2 105.67(7) 17 1_455 ? Ga1 Se2 Ba2 164.33(7) 18 1_455 ? Ga1 Se2 Ba2 15.67(7) 2 1_455 ? Ba2 Se2 Ba2 90.0 18_565 1_455 ? Ba2 Se2 Ba2 90.0 2_545 1_455 ? Ga1 Se2 Ba2 105.67(7) . 17_655 ? Ga1 Se2 Ba2 74.33(7) 17 17_655 ? Ga1 Se2 Ba2 15.67(7) 18 17_655 ? Ga1 Se2 Ba2 164.33(7) 2 17_655 ? Ba2 Se2 Ba2 90.0 18_565 17_655 ? Ba2 Se2 Ba2 90.0 2_545 17_655 ? Ba2 Se2 Ba2 180.000(7) 1_455 17_655 ? Ga1 Se2 Ba1 90.0 . 17 ? Ga1 Se2 Ba1 90.0 17 17 ? Ga1 Se2 Ba1 90.0 18 17 ? Ga1 Se2 Ba1 90.0 2 17 ? Ba2 Se2 Ba1 90.0 18_565 17 ? Ba2 Se2 Ba1 90.0 2_545 17 ? Ba2 Se2 Ba1 90.0 1_455 17 ? Ba2 Se2 Ba1 90.0 17_655 17 ? Ga1 Se2 Ba1 90.0 . . ? Ga1 Se2 Ba1 90.0 17 . ? Ga1 Se2 Ba1 90.0 18 . ? Ga1 Se2 Ba1 90.0 2 . ? Ba2 Se2 Ba1 90.0 18_565 . ? Ba2 Se2 Ba1 90.0 2_545 . ? Ba2 Se2 Ba1 90.0 1_455 . ? Ba2 Se2 Ba1 90.0 17_655 . ? Ba1 Se2 Ba1 180.0 17 . ? _diffrn_measured_fraction_theta_max 1.000 _diffrn_reflns_theta_full 30.96 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 2.108 _refine_diff_density_min -1.135 _refine_diff_density_rms 0.292