#------------------------------------------------------------------------------ #$Date: 2023-04-05 13:20:46 +0200 (Wed, 05 Apr 2023) $ #$Revision: 282405 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/27/2022723.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022723 loop_ _publ_author_name 'Kinoshita, Takumi' 'Fukumoto, Kanna' 'Segawa, Hiroshi' _publ_section_title ; Crystal structure of bis[octakis(dimethyl sulfoxide-\kO)ytterbium(III)] pentabromidoplumbate(II) tribromide dimethyl sulfoxide monosolvate: a ytterbium-doped lead halide perovskite precursor ; _journal_coeditor_code TX2065 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E Crystallographic Communications' _journal_page_first 402 _journal_page_last 405 _journal_paper_doi 10.1107/S2056989023002852 _journal_volume 79 _journal_year 2023 _chemical_formula_iupac '[Yb (C2 H6 O S)8] [Pb Br5]0.5 Br1.5, 0.5C2 H6 O S' _chemical_formula_moiety 'C16 H48 O8 S8 Yb 3+, 0.5(Br5 Pb 3-), 1.5(Br -), 0.5(C2 H6 O S)' _chemical_formula_sum 'C17 H51 Br4 O8.5 Pb0.5 S8.5 Yb' _chemical_formula_weight 1260.36 _chemical_name_systematic ; Bis[octakis(dimethyl sulfoxide-\kO)ytterbium(III)] pentabromidoplumbate(II) tribromide dimethyl sulfoxide monosolvate ; _space_group_crystal_system tetragonal _space_group_IT_number 130 _space_group_name_Hall '-P 4a 2ac' _space_group_name_H-M_alt 'P 4/n c c :2' _atom_sites_solution_hydrogens geom _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 14.3940(2) _cell_length_b 14.3940(2) _cell_length_c 40.6538(8) _cell_measurement_reflns_used 8591 _cell_measurement_temperature 93.15 _cell_measurement_theta_max 74.7200 _cell_measurement_theta_min 4.3630 _cell_volume 8422.9(2) _computing_cell_refinement ; CrysAlisPro 1.171.40.43a (Rigaku OD, 2019) ; _computing_data_collection ; CrysAlisPro 1.171.40.43a (Rigaku OD, 2019) ; _computing_data_reduction ; CrysAlisPro 1.171.40.43a (Rigaku OD, 2019) ; _computing_molecular_graphics ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_publication_material ; Olex2 1.5 (Dolomanov et al., 2009) ; _computing_structure_refinement ; SHELXL2018/3 (Sheldrick, 2015) ; _computing_structure_solution ; olex2.solve (Bourhis et al., 2015) ; _diffrn_ambient_temperature 93.15 _diffrn_detector_area_resol_mean 10.0000 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.984 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.1081 _diffrn_reflns_av_unetI/netI 0.0676 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_number 23286 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.923 _diffrn_reflns_theta_min 2.174 _exptl_absorpt_coefficient_mu 16.573 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.19483 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (CrysAlisPro; Rigaku OD, 2019) ; _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.988 _exptl_crystal_description plate _exptl_crystal_F_000 4864 _exptl_crystal_size_max 0.499 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.041 _refine_diff_density_max 8.973 _refine_diff_density_min -1.779 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 203 _refine_ls_number_reflns 4274 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0883 _refine_ls_R_factor_gt 0.0803 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1520P)^2^+25.6573P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2103 _refine_ls_wR_factor_ref 0.2253 _reflns_number_gt 3579 _reflns_number_total 4274 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file tx2065sup1.cif _cod_data_source_block I _cod_original_cell_volume 8422.9(3) _cod_original_sg_symbol_H-M 'P 4/n c c' _cod_original_formula_sum 'C17 H51 Br4 O8.50 Pb0.50 S8.50 Yb' _cod_database_code 2022723 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_hkl_file {65d6eed2-0b0d-496a-b4ce-7c77bef3e3ea} _shelx_hkl_checksum 85010 _shelx_res_file {368ce11d-d53d-41b6-9f4d-abc5d8e2ff5e} _shelx_res_checksum 70478 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-y+1/2, x, z' 'y, -x+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' 'y+1/2, x+1/2, -z+1/2' '-y, -x, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'y-1/2, -x, -z' '-y, x-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' '-y-1/2, -x-1/2, z-1/2' 'y, x, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Pb Pb1 0.250000 0.250000 0.50704(2) 0.0340(3) Uani d 1 . . Yb Yb1 0.750000 0.250000 0.37362(2) 0.0190(3) Uani d 1 . . Br Br1 0.43356(6) 0.34068(6) 0.49553(2) 0.0349(3) Uani d 1 . . Br Br3 0.250000 0.250000 0.34023(5) 0.0559(6) Uani d 1 . . Br Br4 0.49813(6) 0.50187(6) 0.250000 0.0608(7) Uani d 1 . . S S4 0.54958(13) 0.14251(13) 0.40874(5) 0.0303(4) Uani d 1 . . S S3 0.53965(14) 0.27929(16) 0.33522(5) 0.0345(5) Uani d 1 . . S S2 0.76666(17) 0.46366(15) 0.33661(5) 0.0377(5) Uani d 1 . . S S1 0.64007(15) 0.41439(19) 0.42370(6) 0.0500(7) Uani d 1 . . O O3 0.6392(4) 0.3125(4) 0.33952(15) 0.0344(12) Uani d 1 . . O O1 0.7248(4) 0.3778(4) 0.40597(15) 0.0356(12) Uani d 1 . . O O4 0.6108(4) 0.2258(4) 0.40211(14) 0.0284(11) Uani d 1 . . O O2 0.8176(4) 0.3738(4) 0.34489(14) 0.0314(12) Uani d 1 . . C C7 0.4353(5) 0.1886(7) 0.4131(2) 0.0363(18) Uani d 1 . . H H7A 0.435947 0.238849 0.429408 0.055 Uiso calc 1 . . H H7B 0.393082 0.139411 0.420479 0.055 Uiso calc 1 . . H H7C 0.414022 0.212997 0.391917 0.055 Uiso calc 1 . . C C4 0.7484(6) 0.4587(9) 0.2931(3) 0.048(3) Uani d 1 . . H H4A 0.807678 0.446497 0.281992 0.071 Uiso calc 1 . . H H4B 0.723157 0.518084 0.285400 0.071 Uiso calc 1 . . H H4C 0.704475 0.408721 0.287950 0.071 Uiso calc 1 . . O O5 0.750000 0.750000 0.3018(5) 0.100(9) Uani d 1 . . C C8 0.5663(7) 0.1162(8) 0.4512(3) 0.050(2) Uani d 1 . . H H8A 0.628770 0.090851 0.454460 0.075 Uiso calc 1 . . H H8B 0.520014 0.070349 0.458222 0.075 Uiso calc 1 . . H H8C 0.559160 0.173003 0.464263 0.075 Uiso calc 1 . . C C5 0.4723(7) 0.3819(8) 0.3353(3) 0.052(3) Uani d 1 . . H H5A 0.476672 0.411699 0.356951 0.078 Uiso calc 1 . . H H5B 0.407268 0.366359 0.330720 0.078 Uiso calc 1 . . H H5C 0.495481 0.424428 0.318416 0.078 Uiso calc 1 . . C C6 0.5276(11) 0.2517(8) 0.2925(3) 0.060(3) Uani d 1 . . H H6A 0.532561 0.308699 0.279429 0.090 Uiso calc 1 . . H H6B 0.466864 0.222907 0.288694 0.090 Uiso calc 1 . . H H6C 0.576829 0.208406 0.285983 0.090 Uiso calc 1 . . C C3 0.8528(10) 0.5533(7) 0.3366(3) 0.065(4) Uani d 1 . . H H3A 0.888786 0.550183 0.357047 0.097 Uiso calc 1 . . H H3B 0.822330 0.614034 0.335028 0.097 Uiso calc 1 . . H H3C 0.894404 0.544800 0.317779 0.097 Uiso calc 1 . . C C1 0.6579(9) 0.3911(13) 0.4651(3) 0.080(5) Uani d 1 . . H H1A 0.659188 0.323712 0.468536 0.119 Uiso calc 1 . . H H1B 0.607311 0.418331 0.478018 0.119 Uiso calc 1 . . H H1C 0.717213 0.418025 0.472066 0.119 Uiso calc 1 . . C C2 0.6643(11) 0.5360(10) 0.4257(4) 0.095(6) Uani d 1 . . H H2A 0.731670 0.545755 0.425340 0.143 Uiso calc 1 . . H H2B 0.638504 0.561609 0.446075 0.143 Uiso calc 1 . . H H2C 0.636020 0.567247 0.406771 0.143 Uiso calc 1 . . S S5 0.7808(8) 0.7165(8) 0.2655(2) 0.0300(17) Uani d 0.25 A -1 C C9 0.684(2) 0.686(2) 0.2475(5) 0.075(11) Uani d 0.5 A -1 H H9A 0.697334 0.666771 0.224902 0.113 Uiso calc 0.5 A -1 H H9B 0.641419 0.739136 0.247289 0.113 Uiso calc 0.5 A -1 H H9C 0.655988 0.634559 0.259618 0.113 Uiso calc 0.5 A -1 Br Br2 0.250000 0.250000 0.57625(11) 0.0958(12) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Pb1 0.0241(3) 0.0241(3) 0.0539(5) 0.000 0.000 0.000 Yb1 0.0228(3) 0.0217(3) 0.0124(4) -0.00053(15) 0.000 0.000 Br1 0.0260(4) 0.0325(5) 0.0460(5) -0.0026(3) -0.0052(3) 0.0051(3) Br3 0.0723(10) 0.0723(10) 0.0233(10) 0.000 0.000 0.000 Br4 0.0775(10) 0.0775(10) 0.0274(8) 0.0460(12) 0.0088(6) 0.0088(6) S4 0.0305(9) 0.0285(8) 0.0320(10) -0.0019(7) 0.0069(7) 0.0006(7) S3 0.0304(9) 0.0498(11) 0.0235(9) -0.0071(8) -0.0053(7) 0.0102(9) S2 0.0557(12) 0.0316(10) 0.0257(10) -0.0024(8) -0.0002(9) 0.0059(8) S1 0.0289(10) 0.0675(15) 0.0536(14) 0.0111(9) -0.0110(9) -0.0388(12) O3 0.027(3) 0.043(3) 0.033(3) -0.001(2) -0.006(2) 0.010(2) O1 0.042(3) 0.037(3) 0.028(3) 0.004(3) 0.002(3) -0.010(2) O4 0.026(3) 0.033(3) 0.025(3) -0.006(2) 0.003(2) 0.008(2) O2 0.037(3) 0.031(3) 0.026(3) -0.001(2) -0.001(2) 0.010(2) C7 0.021(3) 0.050(5) 0.038(4) -0.002(3) 0.004(3) 0.009(4) C4 0.044(5) 0.065(7) 0.035(5) 0.001(4) -0.013(4) 0.016(5) O5 0.137(14) 0.137(14) 0.026(9) 0.000 0.000 0.000 C8 0.039(5) 0.069(6) 0.041(5) -0.005(4) 0.005(4) 0.027(5) C5 0.041(5) 0.068(7) 0.048(6) 0.020(5) 0.010(4) 0.011(5) C6 0.088(9) 0.063(7) 0.030(5) -0.009(5) -0.015(6) -0.008(4) C3 0.099(9) 0.042(5) 0.053(6) -0.036(6) -0.018(6) 0.013(5) C1 0.067(7) 0.139(13) 0.033(5) -0.054(8) 0.013(5) -0.018(7) C2 0.088(10) 0.074(9) 0.124(13) 0.039(8) -0.033(9) -0.066(9) S5 0.030(7) 0.026(7) 0.034(4) 0.008(2) -0.006(3) 0.005(3) C9 0.10(2) 0.11(2) 0.018(9) -0.06(2) 0.002(10) -0.030(11) Br2 0.1033(18) 0.1033(18) 0.081(3) 0.000 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 0 -1 0.0205 0 0 1 0.0205 4 8 -2 0.1589 7 6 -2 0.1709 8 -4 0 0.2780 4 -9 1 0.2046 1 -9 2 0.1759 -4 -9 2 0.2186 -9 2 0 0.1821 -6 7 -1 0.1420 loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag Br1 Pb1 Br1 . 2 161.96(5) ? Br1 Pb1 Br1 4 3 161.96(5) ? Br1 Pb1 Br1 . 4 88.591(8) ? Br1 Pb1 Br1 2 3 88.591(8) ? Br1 Pb1 Br1 . 3 88.591(8) ? Br1 Pb1 Br1 2 4 88.591(8) ? Br2 Pb1 Br1 . 3 99.02(3) ? Br2 Pb1 Br1 . . 99.02(3) ? Br2 Pb1 Br1 . 2 99.02(3) ? Br2 Pb1 Br1 . 4 99.02(3) ? S3 Yb1 S3 2_655 . 125.90(7) ? S2 Yb1 S3 . 2_655 81.32(5) ? S2 Yb1 S3 2_655 2_655 75.66(5) ? S2 Yb1 S3 . . 75.66(5) ? S2 Yb1 S3 2_655 . 81.32(5) ? S2 Yb1 S2 . 2_655 128.01(8) ? O3 Yb1 S3 2_655 . 112.72(15) ? O3 Yb1 S3 . 2_655 112.72(15) ? O3 Yb1 S3 2_655 2_655 20.75(15) ? O3 Yb1 S3 . . 20.74(15) ? O3 Yb1 S2 2_655 . 92.18(16) ? O3 Yb1 S2 . . 55.45(15) ? O3 Yb1 S2 2_655 2_655 55.45(15) ? O3 Yb1 S2 . 2_655 92.18(16) ? O3 Yb1 O3 2_655 . 105.8(3) ? O3 Yb1 O4 . 2_655 146.6(2) ? O3 Yb1 O4 . . 76.3(2) ? O3 Yb1 O4 2_655 2_655 76.3(2) ? O3 Yb1 O4 2_655 . 146.6(2) ? O3 Yb1 O2 . . 71.92(18) ? O3 Yb1 O2 2_655 2_655 71.92(18) ? O3 Yb1 O2 2_655 . 73.06(19) ? O3 Yb1 O2 . 2_655 73.05(19) ? O1 Yb1 S3 . 2_655 119.98(17) ? O1 Yb1 S3 2_655 . 119.98(17) ? O1 Yb1 S3 . . 91.31(17) ? O1 Yb1 S3 2_655 2_655 91.31(17) ? O1 Yb1 S2 . 2_655 163.81(17) ? O1 Yb1 S2 2_655 2_655 62.82(16) ? O1 Yb1 S2 . . 62.82(16) ? O1 Yb1 S2 2_655 . 163.81(17) ? O1 Yb1 O3 . 2_655 140.5(2) ? O1 Yb1 O3 2_655 2_655 85.5(2) ? O1 Yb1 O3 . . 85.5(2) ? O1 Yb1 O3 2_655 . 140.5(2) ? O1 Yb1 O1 2_655 . 109.9(3) ? O1 Yb1 O4 2_655 . 74.4(2) ? O1 Yb1 O4 2_655 2_655 72.5(2) ? O1 Yb1 O4 . . 72.5(2) ? O1 Yb1 O4 . 2_655 74.4(2) ? O1 Yb1 O2 2_655 2_655 75.0(2) ? O1 Yb1 O2 2_655 . 146.2(2) ? O1 Yb1 O2 . . 75.0(2) ? O1 Yb1 O2 . 2_655 146.2(2) ? O4 Yb1 S3 2_655 2_655 59.21(14) ? O4 Yb1 S3 2_655 . 164.14(15) ? O4 Yb1 S3 . . 59.21(14) ? O4 Yb1 S3 . 2_655 164.14(15) ? O4 Yb1 S2 2_655 . 91.35(15) ? O4 Yb1 S2 2_655 2_655 114.21(15) ? O4 Yb1 S2 . 2_655 91.35(15) ? O4 Yb1 S2 . . 114.22(15) ? O4 Yb1 O4 2_655 . 120.7(3) ? O4 Yb1 O2 2_655 2_655 135.7(2) ? O4 Yb1 O2 . . 135.7(2) ? O4 Yb1 O2 2_655 . 77.2(2) ? O4 Yb1 O2 . 2_655 77.2(2) ? O2 Yb1 S3 2_655 2_655 92.66(14) ? O2 Yb1 S3 . 2_655 60.01(15) ? O2 Yb1 S3 . . 92.66(14) ? O2 Yb1 S3 2_655 . 60.00(15) ? O2 Yb1 S2 . 2_655 119.48(15) ? O2 Yb1 S2 2_655 2_655 21.68(15) ? O2 Yb1 S2 2_655 . 119.48(15) ? O2 Yb1 S2 . . 21.68(15) ? O2 Yb1 O2 . 2_655 120.2(3) ? O4 S4 C7 . . 105.1(4) ? O4 S4 C8 . . 105.2(4) ? C7 S4 C8 . . 96.1(4) ? O3 S3 Yb1 . . 32.3(2) ? O3 S3 C5 . . 104.7(5) ? O3 S3 C6 . . 105.8(6) ? C5 S3 Yb1 . . 125.8(4) ? C5 S3 C6 . . 97.8(6) ? C6 S3 Yb1 . . 120.0(5) ? O2 S2 Yb1 . . 34.6(2) ? O2 S2 C4 . . 104.8(5) ? O2 S2 C3 . . 106.2(5) ? C4 S2 Yb1 . . 112.8(4) ? C3 S2 Yb1 . . 134.0(4) ? C3 S2 C4 . . 97.5(5) ? O1 S1 C1 . . 106.0(6) ? O1 S1 C2 . . 101.9(6) ? C1 S1 C2 . . 96.7(8) ? S3 O3 Yb1 . . 126.9(3) ? S1 O1 Yb1 . . 133.0(4) ? S4 O4 Yb1 . . 134.8(4) ? S2 O2 Yb1 . . 123.8(3) ? S4 C7 H7A . . 109.5 ? S4 C7 H7B . . 109.5 ? S4 C7 H7C . . 109.5 ? H7A C7 H7B . . 109.5 ? H7A C7 H7C . . 109.5 ? H7B C7 H7C . . 109.5 ? S2 C4 H4A . . 109.5 ? S2 C4 H4B . . 109.5 ? S2 C4 H4C . . 109.5 ? H4A C4 H4B . . 109.5 ? H4A C4 H4C . . 109.5 ? H4B C4 H4C . . 109.5 ? S4 C8 H8A . . 109.5 ? S4 C8 H8B . . 109.5 ? S4 C8 H8C . . 109.5 ? H8A C8 H8B . . 109.5 ? H8A C8 H8C . . 109.5 ? H8B C8 H8C . . 109.5 ? S3 C5 H5A . . 109.5 ? S3 C5 H5B . . 109.5 ? S3 C5 H5C . . 109.5 ? H5A C5 H5B . . 109.5 ? H5A C5 H5C . . 109.5 ? H5B C5 H5C . . 109.5 ? S3 C6 H6A . . 109.5 ? S3 C6 H6B . . 109.5 ? S3 C6 H6C . . 109.5 ? H6A C6 H6B . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? S2 C3 H3A . . 109.5 ? S2 C3 H3B . . 109.5 ? S2 C3 H3C . . 109.5 ? H3A C3 H3B . . 109.5 ? H3A C3 H3C . . 109.5 ? H3B C3 H3C . . 109.5 ? S1 C1 H1A . . 109.5 ? S1 C1 H1B . . 109.5 ? S1 C1 H1C . . 109.5 ? H1A C1 H1B . . 109.5 ? H1A C1 H1C . . 109.5 ? H1B C1 H1C . . 109.5 ? S1 C2 H2A . . 109.5 ? S1 C2 H2B . . 109.5 ? S1 C2 H2C . . 109.5 ? H2A C2 H2B . . 109.5 ? H2A C2 H2C . . 109.5 ? H2B C2 H2C . . 109.5 ? O5 S5 C9 . . 104.8(10) ? S5 C9 H9A . . 109.5 ? S5 C9 H9B . . 109.5 ? S5 C9 H9C . . 109.5 ? H9A C9 H9B . . 109.5 ? H9A C9 H9C . . 109.5 ? H9B C9 H9C . . 109.5 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Pb1 Br1 . 2.9839(9) ? Pb1 Br1 4 2.9840(9) ? Pb1 Br1 3 2.9840(9) ? Pb1 Br1 2 2.9840(9) ? Pb1 Br2 . 2.814(4) ? Yb1 S3 2_655 3.4324(19) ? Yb1 S3 . 3.4325(19) ? Yb1 S2 2_655 3.432(2) ? Yb1 S2 . 3.432(2) ? Yb1 O3 . 2.297(5) ? Yb1 O3 2_655 2.297(5) ? Yb1 O1 . 2.290(6) ? Yb1 O1 2_655 2.290(6) ? Yb1 O4 . 2.341(5) ? Yb1 O4 2_655 2.341(5) ? Yb1 O2 2_655 2.342(5) ? Yb1 O2 . 2.342(5) ? S4 O4 . 1.512(6) ? S4 C7 . 1.783(8) ? S4 C8 . 1.784(10) ? S3 O3 . 1.521(6) ? S3 C5 . 1.767(10) ? S3 C6 . 1.790(11) ? S2 O2 . 1.525(6) ? S2 C4 . 1.792(11) ? S2 C3 . 1.789(10) ? S1 O1 . 1.511(6) ? S1 C1 . 1.734(13) ? S1 C2 . 1.786(15) ? C7 H7A . 0.9800 ? C7 H7B . 0.9800 ? C7 H7C . 0.9800 ? C4 H4A . 0.9800 ? C4 H4B . 0.9800 ? C4 H4C . 0.9800 ? O5 S5 . 1.616(18) ? C8 H8A . 0.9800 ? C8 H8B . 0.9800 ? C8 H8C . 0.9800 ? C5 H5A . 0.9800 ? C5 H5B . 0.9800 ? C5 H5C . 0.9800 ? C6 H6A . 0.9800 ? C6 H6B . 0.9800 ? C6 H6C . 0.9800 ? C3 H3A . 0.9800 ? C3 H3B . 0.9800 ? C3 H3C . 0.9800 ? C1 H1A . 0.9800 ? C1 H1B . 0.9800 ? C1 H1C . 0.9800 ? C2 H2A . 0.9800 ? C2 H2B . 0.9800 ? C2 H2C . 0.9800 ? S5 C9 . 1.63(3) ? C9 H9A . 0.9800 ? C9 H9B . 0.9800 ? C9 H9C . 0.9800 ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag C7 S4 O4 Yb1 . . . . -151.3(5) ? C4 S2 O2 Yb1 . . . . -108.9(5) ? C8 S4 O4 Yb1 . . . . 107.9(5) ? C5 S3 O3 Yb1 . . . . 135.8(5) ? C6 S3 O3 Yb1 . . . . -121.5(5) ? C3 S2 O2 Yb1 . . . . 148.6(5) ? C1 S1 O1 Yb1 . . . . 105.7(6) ? C2 S1 O1 Yb1 . . . . -153.7(7) ? _cod_database_fobs_code 2022723