#------------------------------------------------------------------------------ #$Date: 2021-02-23 12:26:10 +0200 (Tue, 23 Feb 2021) $ #$Revision: 262160 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/05/1560595.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1560595 loop_ _publ_author_name 'Gurzhiy, Vladislav V.' 'Tyumentseva, Olga S.' 'Krivovichev, Sergey V.' 'Tananaev, Ivan G.' _publ_section_title ; Selective Se-for-S substitution in Cs-bearing uranyl compounds ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 126 _journal_page_last 133 _journal_paper_doi 10.1016/j.jssc.2017.02.005 _journal_volume 248 _journal_year 2017 _chemical_formula_moiety '0.5(Cs4 O32 S4.86 Se1.14 U4)' _chemical_formula_sum 'Cs2 O16 S2.43 Se0.57 U2' _chemical_formula_weight 1120.79 _space_group_crystal_system tetragonal _space_group_IT_number 113 _space_group_name_Hall 'P -4 2ab' _space_group_name_H-M_alt 'P -4 21 m' _atom_sites_solution_hydrogens . _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 9.6518(12) _cell_length_b 9.6518(12) _cell_length_c 8.1163(10) _cell_measurement_reflns_used 3274 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 31.96 _cell_measurement_theta_min 2.51 _cell_volume 756.09(16) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _diffrn_ambient_temperature 150(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0456 _diffrn_reflns_av_unetI/netI 0.0300 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_number 6007 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.473 _diffrn_reflns_theta_min 2.985 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 27.924 _exptl_absorpt_correction_T_max 0.8189 _exptl_absorpt_correction_T_min 0.2926 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS; Bruker, 2007' _exptl_crystal_colour yellow-green _exptl_crystal_density_diffrn 4.923 _exptl_crystal_density_meas . _exptl_crystal_description lamina _exptl_crystal_F_000 961 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.879 _refine_diff_density_min -0.620 _refine_diff_density_rms 0.158 _refine_ls_abs_structure_details ; Flack x determined using 359 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.008(6) _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 936 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.038 _refine_ls_R_factor_all 0.0175 _refine_ls_R_factor_gt 0.0163 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0108P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0319 _refine_ls_wR_factor_ref 0.0322 _reflns_Friedel_coverage 0.686 _reflns_Friedel_fraction_full 0.990 _reflns_Friedel_fraction_max 0.987 _reflns_number_gt 906 _reflns_number_total 936 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file JSSC-2018-248-126.cif _cod_data_source_block Compound_3_2csno3_0m _cod_original_cell_volume 756.1(2) _cod_database_code 1560595 _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. ; _olex2_refinement_description ; 1. Shared sites {Se1, S1} {Se2, S2} 2. Uiso/Uaniso restraints and constraints Uanis(Se1) = Uanis(S1) Uanis(Se2) = Uanis(S2) 3. Others Sof(S1)=0.5*(1-FVAR(2)) Sof(Se1)=0.5*FVAR(2) Sof(S2)=0.25*(1-FVAR(3)) Sof(Se2)=0.25*FVAR(3) ; loop_ _space_group_symop_operation_xyz 'x, y, z' 'y, -x, -z' '-x, -y, z' '-y, x, -z' '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' 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group U1 U 0.80553(3) 0.30553(3) 0.36040(5) 0.01005(10) Uani 1 2 d S T P . . Se1 Se 0.83078(14) 0.66922(14) 0.2486(3) 0.0122(7) Uani 0.251(7) 2 d S T P . . Se2 Se 0.5000 0.5000 0.5000 0.0098(11) Uani 0.066(10) 4 d S T P . . S1 S 0.83078(14) 0.66922(14) 0.2486(3) 0.0122(7) Uani 0.749(7) 2 d S T P . . S2 S 0.5000 0.5000 0.5000 0.0098(11) Uani 0.934(10) 4 d S T P . . O1 O 0.7223(5) 0.2223(5) 0.1925(10) 0.0164(19) Uani 1 2 d S T P . . O2 O 0.8888(5) 0.3888(5) 0.5241(10) 0.0134(17) Uani 1 2 d S T P . . O3 O 0.8041(6) 0.5166(5) 0.2042(7) 0.0207(12) Uani 1 1 d . . . . . O4 O 0.5828(6) 0.4092(6) 0.3932(8) 0.0242(15) Uani 1 1 d . . . . . O5 O 0.7386(6) 0.7614(6) 0.1600(12) 0.029(2) Uani 1 2 d S T P . . O6 O 0.8181(5) 0.6819(5) 0.4363(10) 0.0176(16) Uani 1 2 d S T P . . Cs1 Cs 0.5000 0.0000 0.13627(15) 0.0166(2) Uani 1 4 d S T P . . Cs2 Cs 0.5000 0.5000 0.0000 0.0240(3) Uani 1 4 d S T P . . 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 U1 0.00943(12) 0.00943(12) 0.01129(19) -0.00063(13) -0.00063(13) -0.00014(17) Se1 0.0118(8) 0.0118(8) 0.0131(12) -0.0004(6) 0.0004(6) 0.0004(7) Se2 0.0072(12) 0.0072(12) 0.015(2) 0.000 0.000 0.000 S1 0.0118(8) 0.0118(8) 0.0131(12) -0.0004(6) 0.0004(6) 0.0004(7) S2 0.0072(12) 0.0072(12) 0.015(2) 0.000 0.000 0.000 O1 0.016(3) 0.016(3) 0.017(5) 0.000(2) 0.000(2) 0.000(3) O2 0.013(2) 0.013(2) 0.014(4) 0.001(2) 0.001(2) -0.002(3) O3 0.028(3) 0.017(3) 0.017(3) -0.002(2) -0.002(3) -0.006(3) O4 0.019(3) 0.024(3) 0.030(4) -0.002(3) 0.002(3) 0.015(2) O5 0.037(3) 0.037(3) 0.013(5) 0.001(3) -0.001(3) 0.016(4) O6 0.016(2) 0.016(2) 0.020(4) 0.003(3) -0.003(3) 0.005(4) Cs1 0.0177(3) 0.0177(3) 0.0144(5) 0.000 0.000 -0.0048(4) Cs2 0.0270(4) 0.0270(4) 0.0181(6) 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 Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 O1 U1 O3 88.6(2) . . O1 U1 O3 88.6(2) . 8_545 O1 U1 O4 82.40(17) . 8_545 O1 U1 O4 82.40(17) . . O1 U1 O6 94.5(3) . 2_566 O1 U1 Cs1 73.2(2) . 2_665 O1 U1 Cs1 173.2(2) . 2_666 O1 U1 Cs1 26.6(2) . . O1 U1 Cs2 53.17(9) . 5 O1 U1 Cs2 53.17(9) . . O2 U1 O1 179.3(4) . . O2 U1 O3 90.8(2) . . O2 U1 O3 90.8(2) . 8_545 O2 U1 O4 97.84(17) . . O2 U1 O4 97.84(17) . 8_545 O2 U1 O6 86.2(3) . 2_566 O2 U1 Cs1 7.5(2) . 2_666 O2 U1 Cs1 106.1(2) . 2_665 O2 U1 Cs1 154.1(2) . . O2 U1 Cs2 126.56(9) . . O2 U1 Cs2 126.56(9) . 5 O3 U1 O3 74.4(3) . 8_545 O3 U1 Cs1 39.72(14) . 2_665 O3 U1 Cs1 109.59(14) . . O3 U1 Cs1 109.59(14) 8_545 . O3 U1 Cs1 96.79(13) 8_545 2_666 O3 U1 Cs1 39.72(14) 8_545 2_665 O3 U1 Cs1 96.79(13) . 2_666 O3 U1 Cs2 46.17(14) 8_545 5 O3 U1 Cs2 46.17(14) . . O3 U1 Cs2 102.28(14) . 5 O3 U1 Cs2 102.28(14) 8_545 . O4 U1 O3 145.7(2) 8_545 . O4 U1 O3 145.7(2) . 8_545 O4 U1 O3 72.4(2) . . O4 U1 O3 72.4(2) 8_545 8_545 O4 U1 O4 138.0(3) . 8_545 O4 U1 Cs1 95.27(15) . 2_666 O4 U1 Cs1 95.27(15) 8_545 2_666 O4 U1 Cs1 74.49(15) 8_545 . O4 U1 Cs1 74.49(15) . . O4 U1 Cs1 106.29(16) . 2_665 O4 U1 Cs1 106.29(16) 8_545 2_665 O4 U1 Cs2 135.56(15) . 5 O4 U1 Cs2 46.85(16) 8_545 5 O4 U1 Cs2 135.56(15) 8_545 . O4 U1 Cs2 46.85(16) . . O6 U1 O3 142.72(14) 2_566 8_545 O6 U1 O3 142.72(14) 2_566 . O6 U1 O4 71.25(16) 2_566 . O6 U1 O4 71.25(16) 2_566 8_545 O6 U1 Cs1 67.92(18) 2_566 . O6 U1 Cs1 167.72(19) 2_566 2_665 O6 U1 Cs1 78.66(19) 2_566 2_666 O6 U1 Cs2 109.25(11) 2_566 5 O6 U1 Cs2 109.25(11) 2_566 . Cs1 U1 Cs1 113.619(12) 2_665 2_666 Cs1 U1 Cs1 99.798(13) . 2_665 Cs1 U1 Cs1 146.583(12) . 2_666 Cs1 U1 Cs2 65.858(10) . 5 Cs1 U1 Cs2 65.858(10) . . Cs2 U1 Cs1 128.956(7) 5 2_666 Cs2 U1 Cs1 128.956(7) . 2_666 Cs2 U1 Cs1 63.607(9) . 2_665 Cs2 U1 Cs1 63.607(9) 5 2_665 Cs2 U1 Cs2 96.950(13) 5 . O3 Se1 O3 105.4(5) 6_665 . O3 Se1 Cs1 58.6(2) . 2_665 O3 Se1 Cs1 58.6(2) 6_665 2_665 O3 Se1 Cs2 134.0(2) . 5_565 O3 Se1 Cs2 51.3(2) 6_665 5_565 O3 Se1 Cs2 51.3(2) . . O3 Se1 Cs2 134.0(2) 6_665 . O5 Se1 O3 111.6(3) . 6_665 O5 Se1 O3 111.6(3) . . O5 Se1 O6 113.3(5) . . O5 Se1 Cs1 96.7(4) . 2_665 O5 Se1 Cs2 61.58(13) . 5_565 O5 Se1 Cs2 61.58(13) . . O6 Se1 O3 107.2(3) . 6_665 O6 Se1 O3 107.2(3) . . O6 Se1 Cs1 150.0(3) . 2_665 O6 Se1 Cs2 117.19(11) . 5_565 O6 Se1 Cs2 117.19(11) . . Cs1 Se1 Cs2 76.42(3) 2_665 5_565 Cs1 Se1 Cs2 76.42(3) 2_665 . Cs2 Se1 Cs2 112.06(5) . 5_565 O4 Se2 O4 110.4(3) 3_665 2_566 O4 Se2 O4 107.7(5) . 3_665 O4 Se2 O4 110.4(3) . 2_566 O4 Se2 O4 110.4(3) 4_656 3_665 O4 Se2 O4 110.4(3) . 4_656 O4 Se2 O4 107.7(5) 4_656 2_566 O4 Se2 Cs2 53.9(2) 4_656 1_556 O4 Se2 Cs2 126.1(2) 4_656 . O4 Se2 Cs2 126.1(2) . 1_556 O4 Se2 Cs2 126.1(2) 3_665 1_556 O4 Se2 Cs2 53.9(2) 3_665 . O4 Se2 Cs2 53.9(2) 2_566 1_556 O4 Se2 Cs2 53.9(2) . . O4 Se2 Cs2 126.1(2) 2_566 . Cs2 Se2 Cs2 180.0 1_556 . U1 O1 Cs1 138.4(4) . . U1 O1 Cs2 104.71(14) . . U1 O1 Cs2 104.71(14) . 5 Cs1 O1 Cs2 92.15(13) . . Cs1 O1 Cs2 92.15(13) . 5 Cs2 O1 Cs2 129.6(2) 5 . U1 O2 Cs1 168.3(4) . 2_666 U1 O3 Cs1 113.05(19) . 2_665 U1 O3 Cs2 102.96(18) . . Se1 O3 U1 133.5(3) . . Se1 O3 Cs1 98.3(3) . 2_665 Se1 O3 Cs2 107.8(3) . . Cs1 O3 Cs2 94.79(14) 2_665 . U1 O4 Cs2 102.4(2) . . Se2 O4 U1 143.7(4) . . Se2 O4 Cs2 105.8(3) . . Se1 O5 Cs1 153.6(5) . 1_565 Se1 O5 Cs2 98.01(17) . . Se1 O5 Cs2 98.01(17) . 5_565 Cs1 O5 Cs2 91.23(14) 1_565 5_565 Cs1 O5 Cs2 91.23(14) 1_565 . Cs2 O5 Cs2 138.1(3) . 5_565 Se1 O6 U1 140.8(4) . 4_656 Se1 Cs1 S1 0.00(5) 4_645 4_645 O1 Cs1 Se1 135.04(16) . 4_645 O1 Cs1 Se1 62.07(15) 3_655 4_645 O1 Cs1 S1 62.07(15) 3_655 4_645 O1 Cs1 S1 135.04(16) . 4_645 O1 Cs1 O1 162.9(3) 3_655 . O1 Cs1 O2 82.51(14) . 4_646 O1 Cs1 O2 82.51(14) 3_655 4_646 O1 Cs1 O2 82.51(14) . 2_566 O1 Cs1 O2 82.51(14) 3_655 2_566 O1 Cs1 O3 72.22(17) 3_655 5_455 O1 Cs1 O3 123.41(17) 3_655 7_645 O1 Cs1 O3 72.22(17) . 2_565 O1 Cs1 O3 123.41(17) . 5_455 O1 Cs1 O3 123.41(17) 3_655 2_565 O1 Cs1 O3 72.22(17) 3_655 4_645 O1 Cs1 O3 123.41(17) . 4_645 O1 Cs1 O3 72.22(17) . 7_645 O1 Cs1 O5 89.50(3) 3_655 1_545 O1 Cs1 O5 89.50(3) . 3_665 O1 Cs1 O5 89.50(3) 3_655 3_665 O1 Cs1 O5 89.50(3) . 1_545 O2 Cs1 Se1 134.78(8) 2_566 4_645 O2 Cs1 Se1 134.78(8) 4_646 4_645 O2 Cs1 S1 134.78(8) 2_566 4_645 O2 Cs1 S1 134.78(8) 4_646 4_645 O2 Cs1 O2 57.7(3) 4_646 2_566 O2 Cs1 O3 153.92(10) 2_566 4_645 O2 Cs1 O3 123.10(15) 2_566 2_565 O2 Cs1 O3 123.10(15) 4_646 4_645 O2 Cs1 O3 123.10(15) 2_566 5_455 O2 Cs1 O3 153.92(10) 4_646 5_455 O2 Cs1 O3 123.10(15) 4_646 7_645 O2 Cs1 O3 153.92(10) 4_646 2_565 O2 Cs1 O3 153.92(10) 2_566 7_645 O2 Cs1 O5 57.8(2) 4_646 1_545 O2 Cs1 O5 115.4(2) 2_566 1_545 O2 Cs1 O5 57.8(2) 2_566 3_665 O2 Cs1 O5 115.4(2) 4_646 3_665 O3 Cs1 Se1 66.08(11) 7_645 4_645 O3 Cs1 Se1 66.08(11) 2_565 4_645 O3 Cs1 Se1 23.06(9) 5_455 4_645 O3 Cs1 Se1 23.06(9) 4_645 4_645 O3 Cs1 S1 23.06(9) 4_645 4_645 O3 Cs1 S1 23.06(9) 5_455 4_645 O3 Cs1 S1 66.08(11) 2_565 4_645 O3 Cs1 S1 66.08(11) 7_645 4_645 O3 Cs1 O3 51.29(19) 4_645 7_645 O3 Cs1 O3 69.0(2) 4_645 2_565 O3 Cs1 O3 42.82(19) 5_455 4_645 O3 Cs1 O3 42.82(19) 7_645 2_565 O3 Cs1 O3 51.29(19) 5_455 2_565 O3 Cs1 O3 69.0(2) 5_455 7_645 O5 Cs1 Se1 92.72(14) 3_665 4_645 O5 Cs1 Se1 92.72(14) 1_545 4_645 O5 Cs1 S1 92.72(14) 3_665 4_645 O5 Cs1 S1 92.72(14) 1_545 4_645 O5 Cs1 O3 114.40(18) 1_545 5_455 O5 Cs1 O3 71.59(18) 3_665 5_455 O5 Cs1 O3 71.59(18) 1_545 7_645 O5 Cs1 O3 71.59(18) 1_545 4_645 O5 Cs1 O3 114.40(18) 1_545 2_565 O5 Cs1 O3 114.40(18) 3_665 7_645 O5 Cs1 O3 114.40(18) 3_665 4_645 O5 Cs1 O3 71.59(18) 3_665 2_565 O5 Cs1 O5 173.2(3) 3_665 1_545 O3 Cs2 O3 121.2(2) 2_565 4_655 O3 Cs2 O3 103.96(9) 2_565 . O3 Cs2 O3 103.96(9) 2_565 3_665 O3 Cs2 O3 121.2(2) 3_665 . O3 Cs2 O3 103.96(9) 4_655 3_665 O3 Cs2 O3 103.96(9) 4_655 . O3 Cs2 O4 49.28(14) 2_565 2_565 O3 Cs2 O4 74.43(13) 2_565 4_655 O3 Cs2 O4 103.02(14) 2_565 . O3 Cs2 O4 74.43(13) 4_655 2_565 O3 Cs2 O4 134.06(14) 3_665 4_655 O3 Cs2 O4 103.02(14) 3_665 2_565 O3 Cs2 O4 74.43(13) 3_665 . O3 Cs2 O4 134.06(14) . 2_565 O3 Cs2 O4 49.28(14) 4_655 4_655 O3 Cs2 O4 134.06(14) 2_565 3_665 O3 Cs2 O4 103.02(14) . 4_655 O3 Cs2 O4 103.02(14) 4_655 3_665 O3 Cs2 O4 134.06(14) 4_655 . O3 Cs2 O4 49.28(14) 3_665 3_665 O3 Cs2 O4 74.43(13) . 3_665 O3 Cs2 O4 49.28(14) . . O3 Cs2 O5 138.16(15) 2_565 . O3 Cs2 O5 113.98(16) 2_565 4_655 O3 Cs2 O5 113.98(16) 4_655 2_565 O3 Cs2 O5 66.67(16) 4_655 . O3 Cs2 O5 138.16(15) . 4_655 O3 Cs2 O5 113.98(16) 3_665 . O3 Cs2 O5 66.67(16) . 2_565 O3 Cs2 O5 40.93(15) . . O3 Cs2 O5 40.93(15) 4_655 4_655 O3 Cs2 O5 66.67(16) 2_565 3_665 O3 Cs2 O5 40.93(15) 2_565 2_565 O3 Cs2 O5 138.16(15) 4_655 3_665 O3 Cs2 O5 138.16(15) 3_665 2_565 O3 Cs2 O5 40.93(15) 3_665 3_665 O3 Cs2 O5 113.98(16) . 3_665 O3 Cs2 O5 66.67(16) 3_665 4_655 O4 Cs2 O4 151.48(12) 3_665 4_655 O4 Cs2 O4 40.78(18) 2_565 4_655 O4 Cs2 O4 151.48(12) 4_655 . O4 Cs2 O4 151.48(12) 2_565 3_665 O4 Cs2 O4 151.48(12) 2_565 . O4 Cs2 O4 40.78(18) 3_665 . O4 Cs2 O5 72.34(17) 3_665 3_665 O4 Cs2 O5 90.50(17) 2_565 3_665 O4 Cs2 O5 131.10(17) . 4_655 O4 Cs2 O5 90.50(17) 4_655 . O4 Cs2 O5 72.34(17) 4_655 4_655 O4 Cs2 O5 131.10(17) 4_655 3_665 O4 Cs2 O5 68.73(17) 3_665 . O4 Cs2 O5 131.10(17) 3_665 2_565 O4 Cs2 O5 68.73(17) . 3_665 O4 Cs2 O5 90.50(17) . 2_565 O4 Cs2 O5 72.34(17) 2_565 2_565 O4 Cs2 O5 131.10(17) 2_565 . O4 Cs2 O5 68.73(17) 4_655 2_565 O4 Cs2 O5 68.73(17) 2_565 4_655 O4 Cs2 O5 90.50(17) 3_665 4_655 O4 Cs2 O5 72.34(17) . . O5 Cs2 O5 138.4(3) . 3_665 O5 Cs2 O5 97.25(9) 3_665 2_565 O5 Cs2 O5 97.25(10) . 2_565 O5 Cs2 O5 97.25(10) . 4_655 O5 Cs2 O5 138.4(3) 4_655 2_565 O5 Cs2 O5 97.25(10) 3_665 4_655 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 U1 O1 1.774(8) . U1 O2 1.749(8) . U1 O3 2.400(5) . U1 O3 2.400(5) 8_545 U1 O4 2.386(5) . U1 O4 2.386(5) 8_545 U1 O6 2.360(8) 2_566 U1 Cs1 4.8719(12) 2_666 U1 Cs1 4.8266(12) 2_665 U1 Cs1 4.5498(8) . U1 Cs2 4.5580(5) . U1 Cs2 4.5580(5) 5 Se1 O3 1.538(5) . Se1 O3 1.538(5) 6_665 Se1 O5 1.449(8) . Se1 O6 1.534(8) . Se1 Cs1 3.885(2) 2_665 Se1 Cs2 4.1146(13) . Se1 Cs2 4.1146(13) 5_565 Se2 O4 1.469(6) . Se2 O4 1.469(6) 2_566 Se2 O4 1.469(6) 4_656 Se2 O4 1.469(6) 3_665 Se2 Cs2 4.0582(5) 1_556 Se2 Cs2 4.0582(5) . O1 Cs1 3.068(7) . O1 Cs2 3.772(3) 5 O1 Cs2 3.772(3) . O2 Cs1 3.146(8) 2_666 O3 Cs1 3.352(6) 2_665 O3 Cs2 3.374(6) . O4 Cs2 3.405(7) . O5 Cs1 3.263(8) 1_565 O5 Cs2 3.654(3) 5_565 O5 Cs2 3.654(3) . O6 U1 2.360(8) 4_656 Cs1 Se1 3.885(2) 4_645 Cs1 S1 3.885(2) 4_645 Cs1 O1 3.068(7) 3_655 Cs1 O2 3.146(8) 4_646 Cs1 O2 3.146(8) 2_566 Cs1 O3 3.352(6) 2_565 Cs1 O3 3.352(6) 7_645 Cs1 O3 3.352(6) 4_645 Cs1 O3 3.352(6) 5_455 Cs1 O5 3.263(8) 3_665 Cs1 O5 3.263(8) 1_545 Cs2 O3 3.374(6) 2_565 Cs2 O3 3.374(6) 3_665 Cs2 O3 3.374(6) 4_655 Cs2 O4 3.405(7) 3_665 Cs2 O4 3.405(7) 4_655 Cs2 O4 3.405(7) 2_565 Cs2 O5 3.654(3) 3_665 Cs2 O5 3.654(3) 2_565 Cs2 O5 3.654(3) 4_655 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O3 U1 O1 Cs1 -142.80(15) . . . . O3 U1 O1 Cs1 142.79(15) 8_545 . . . O3 U1 O1 Cs2 -106.5(2) 8_545 . . . O3 U1 O1 Cs2 -32.1(2) . . . . O3 U1 O1 Cs2 106.5(2) . . . 5 O3 U1 O1 Cs2 32.1(2) 8_545 . . 5 O3 U1 O2 Cs1 -142.8(12) 8_545 . . 2_666 O3 U1 O2 Cs1 142.8(12) . . . 2_666 O3 Se1 O3 U1 96.3(5) 6_665 . . . O3 Se1 O3 Cs1 -36.8(4) 6_665 . . 2_665 O3 Se1 O3 Cs2 -134.6(2) 6_665 . . . O3 Se1 O5 Cs1 121.1(3) . . . 1_565 O3 Se1 O5 Cs1 -121.1(3) 6_665 . . 1_565 O3 Se1 O5 Cs2 -129.4(3) . . . 5_565 O3 Se1 O5 Cs2 129.4(3) 6_665 . . . O3 Se1 O5 Cs2 11.7(4) . . . . O3 Se1 O5 Cs2 -11.7(4) 6_665 . . 5_565 O3 Se1 O6 U1 -123.6(3) . . . 4_656 O3 Se1 O6 U1 123.6(3) 6_665 . . 4_656 O4 U1 O1 Cs1 -70.37(16) . . . . O4 U1 O1 Cs1 70.37(16) 8_545 . . . O4 U1 O1 Cs2 40.3(2) . . . . O4 U1 O1 Cs2 -178.9(3) 8_545 . . . O4 U1 O1 Cs2 -40.3(2) 8_545 . . 5 O4 U1 O1 Cs2 178.9(3) . . . 5 O4 U1 O2 Cs1 -70.5(12) 8_545 . . 2_666 O4 U1 O2 Cs1 70.5(12) . . . 2_666 O4 Se2 O4 U1 19.1(7) 4_656 . . . O4 Se2 O4 U1 139.7(7) 3_665 . . . O4 Se2 O4 U1 -99.8(8) 2_566 . . . O4 Se2 O4 Cs2 -120.54(15) 4_656 . . . O4 Se2 O4 Cs2 120.54(15) 2_566 . . . O4 Se2 O4 Cs2 -0.001(1) 3_665 . . . O5 Se1 O3 U1 -142.2(5) . . . . O5 Se1 O3 Cs1 84.6(4) . . . 2_665 O5 Se1 O3 Cs2 -13.2(4) . . . . O5 Se1 O6 U1 0.000(2) . . . 4_656 O6 U1 O1 Cs1 0.000(1) 2_566 . . . O6 U1 O1 Cs2 -110.72(17) 2_566 . . 5 O6 U1 O1 Cs2 110.72(17) 2_566 . . . O6 U1 O2 Cs1 0.000(2) 2_566 . . 2_666 O6 Se1 O3 U1 -17.7(6) . . . . O6 Se1 O3 Cs1 -150.8(3) . . . 2_665 O6 Se1 O3 Cs2 111.4(3) . . . . O6 Se1 O5 Cs1 0.000(3) . . . 1_565 O6 Se1 O5 Cs2 109.44(19) . . . 5_565 O6 Se1 O5 Cs2 -109.44(19) . . . . Cs1 U1 O1 Cs1 180.000(1) 2_665 . . . Cs1 U1 O1 Cs2 69.28(17) 2_665 . . 5 Cs1 U1 O1 Cs2 -69.28(17) 2_665 . . . Cs1 U1 O1 Cs2 -110.72(17) . . . 5 Cs1 U1 O1 Cs2 110.72(17) . . . . Cs1 U1 O2 Cs1 180.000(2) 2_665 . . 2_666 Cs1 U1 O2 Cs1 0.000(3) . . . 2_666 Cs1 Se1 O3 U1 133.1(5) 2_665 . . . Cs1 Se1 O3 Cs2 -97.8(2) 2_665 . . . Cs1 Se1 O5 Cs1 180.000(2) 2_665 . . 1_565 Cs1 Se1 O5 Cs2 -70.56(19) 2_665 . . 5_565 Cs1 Se1 O5 Cs2 70.56(19) 2_665 . . . Cs1 Se1 O6 U1 180.000(1) 2_665 . . 4_656 Cs2 U1 O1 Cs1 -110.72(17) . . . . Cs2 U1 O1 Cs1 110.72(17) 5 . . . Cs2 U1 O1 Cs2 -138.6(3) 5 . . . Cs2 U1 O1 Cs2 138.6(3) . . . 5 Cs2 U1 O2 Cs1 111.2(11) . . . 2_666 Cs2 U1 O2 Cs1 -111.2(11) 5 . . 2_666 Cs2 Se1 O3 U1 -129.1(6) . . . . Cs2 Se1 O3 U1 146.9(3) 5_565 . . . Cs2 Se1 O3 Cs1 13.8(4) 5_565 . . 2_665 Cs2 Se1 O3 Cs1 97.8(2) . . . 2_665 Cs2 Se1 O3 Cs2 -84.0(3) 5_565 . . . Cs2 Se1 O5 Cs1 109.44(19) . . . 1_565 Cs2 Se1 O5 Cs1 -109.44(19) 5_565 . . 1_565 Cs2 Se1 O5 Cs2 141.1(4) 5_565 . . . Cs2 Se1 O5 Cs2 -141.1(4) . . . 5_565 Cs2 Se1 O6 U1 68.81(15) 5_565 . . 4_656 Cs2 Se1 O6 U1 -68.81(15) . . . 4_656 Cs2 Se2 O4 U1 139.7(7) . . . . Cs2 Se2 O4 U1 -40.3(7) 1_556 . . . Cs2 Se2 O4 Cs2 180.000(0) 1_556 . . .