#------------------------------------------------------------------------------
#$Date: 2019-11-25 09:24:24 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240601 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/00/4130006.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_4130006
loop_
_publ_author_name
'Chatelain, Lucile'
'Scopelliti, Rosario'
'Mazzanti, Marinella'
_publ_section_title
;
 Synthesis and Structure of Nitride-Bridged Uranium(III) Complexes.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1784
_journal_page_last               1787
_journal_paper_doi               10.1021/jacs.5b12620
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C80 H178 Cs2 O26 S2 Si6 U2'
_chemical_formula_sum            'C80 H178 Cs2 O26 S2 Si6 U2'
_chemical_formula_weight         2530.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-23 # Formatted by publCIF

;
_cell_angle_alpha                110.736(10)
_cell_angle_beta                 109.193(11)
_cell_angle_gamma                94.824(14)
_cell_formula_units_Z            1
_cell_length_a                   13.793(3)
_cell_length_b                   15.003(3)
_cell_length_c                   17.037(2)
_cell_measurement_reflns_used    237
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      3
_cell_volume                     3032.6(11)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.1018
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38697
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.385
_exptl_absorpt_coefficient_mu    3.408
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008, Bruker AXS, 2008'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       prism
_exptl_crystal_F_000             1276
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.154
_refine_diff_density_max         3.078
_refine_diff_density_min         -3.899
_refine_diff_density_rms         0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         13741
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1288
_refine_ls_R_factor_gt           0.0836
_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/[σ²(Fo²)+(0.1473P)²+10.1723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2099
_refine_ls_wR_factor_ref         0.2552
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9501
_reflns_number_total             13741
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b12620_si_002.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3032.6(9)
_cod_database_code               4130006
_publcif_datablock.id            {524dc6f3-f073-4698-9083-b6c74beaf2a8}
_shelx_shelxl_version_number     2014/7
_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_estimated_absorpt_t_min   0.547
_shelx_estimated_absorpt_t_max   0.622
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.09714(3) 0.06492(3) 0.13190(2) 0.02706(15) Uani 1 1 d . . . . .
Cs1 Cs 0.27449(5) 0.16667(5) 0.39845(4) 0.03238(19) Uani 1 1 d . . . . .
S1 S -0.1067(2) -0.0004(2) 0.0328(2) 0.0391(7) Uani 1 1 d . . . . .
Si1 Si 0.1086(2) -0.1012(2) 0.2565(2) 0.0301(6) Uani 1 1 d . . . . .
Si2 Si 0.3908(2) 0.1713(2) 0.2209(2) 0.0306(6) Uani 1 1 d . . . . .
Si3 Si 0.0400(2) 0.2746(2) 0.2981(2) 0.0303(6) Uani 1 1 d . . . . .
O1 O 0.1144(5) -0.0237(5) 0.2113(5) 0.0313(16) Uani 1 1 d . . . . .
O2 O -0.0026(6) -0.1305(6) 0.2629(6) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.1363(6) -0.2042(6) 0.2056(5) 0.0411(19) Uani 1 1 d . . . . .
O4 O 0.2055(6) -0.0517(5) 0.3582(5) 0.0354(17) Uani 1 1 d . . . . .
O21 O 0.2684(6) 0.1244(5) 0.1930(5) 0.0316(16) Uani 1 1 d . . . . .
O22 O 0.4150(6) 0.2496(6) 0.1797(5) 0.0390(18) Uani 1 1 d . . . . .
O23 O 0.4351(5) 0.2357(5) 0.3320(5) 0.0311(16) Uani 1 1 d . . . . .
O24 O 0.4583(6) 0.0889(5) 0.1960(5) 0.0338(17) Uani 1 1 d . . . . .
O41 O 0.0830(6) 0.2000(5) 0.2322(5) 0.0325(16) Uani 1 1 d . . . . .
O42 O 0.0631(6) 0.3868(6) 0.3033(5) 0.0329(16) Uani 1 1 d . . . . .
O43 O 0.1006(6) 0.2767(6) 0.4000(5) 0.0388(18) Uani 1 1 d . . . . .
O44 O -0.0844(6) 0.2420(6) 0.2746(5) 0.0368(18) Uani 1 1 d . . . . .
C1 C -0.0802(9) -0.0743(10) 0.2858(8) 0.042(3) Uani 1 1 d . . . . .
C2 C -0.0301(16) 0.0332(12) 0.3382(14) 0.092(6) Uani 1 1 d . . . . .
H2A H 0.0429 0.0420 0.3785 0.138 Uiso 1 1 calc R U . . .
H2B H -0.0697 0.0642 0.3747 0.138 Uiso 1 1 calc R U . . .
H2C H -0.0309 0.0635 0.2957 0.138 Uiso 1 1 calc R U . . .
C3 C -0.1692(13) -0.0957(16) 0.1990(11) 0.080(5) Uani 1 1 d . . . . .
H3A H -0.1417 -0.0858 0.1558 0.120 Uiso 1 1 calc R U . . .
H3B H -0.2164 -0.0517 0.2102 0.120 Uiso 1 1 calc R U . . .
H3C H -0.2081 -0.1637 0.1738 0.120 Uiso 1 1 calc R U . . .
C4 C -0.1163(13) -0.1134(15) 0.3464(11) 0.074(5) Uani 1 1 d . . . . .
H4A H -0.1285 -0.1849 0.3210 0.111 Uiso 1 1 calc R U . . .
H4B H -0.1818 -0.0941 0.3486 0.111 Uiso 1 1 calc R U . . .
H4C H -0.0617 -0.0860 0.4079 0.111 Uiso 1 1 calc R U . . .
C5 C 0.0849(11) -0.2804(10) 0.1160(9) 0.050(3) Uani 1 1 d . U . . .
C6A C -0.030(2) -0.280(2) 0.068(2) 0.052(7) Uani 0.49(2) 1 d . U P A 1
H6A1 H -0.0671 -0.2776 0.1090 0.078 Uiso 0.49(2) 1 calc R U P A 1
H6A2 H -0.0628 -0.3404 0.0127 0.078 Uiso 0.49(2) 1 calc R U P A 1
H6A3 H -0.0332 -0.2234 0.0532 0.078 Uiso 0.49(2) 1 calc R U P A 1
C7A C 0.096(2) -0.376(2) 0.1238(16) 0.052(7) Uani 0.49(2) 1 d . U P A 1
H7A1 H 0.1712 -0.3741 0.1519 0.078 Uiso 0.49(2) 1 calc R U P A 1
H7A2 H 0.0654 -0.4292 0.0631 0.078 Uiso 0.49(2) 1 calc R U P A 1
H7A3 H 0.0598 -0.3859 0.1615 0.078 Uiso 0.49(2) 1 calc R U P A 1
C8A C 0.151(3) -0.260(3) 0.060(2) 0.064(8) Uani 0.49(2) 1 d . U P A 1
H8A1 H 0.1407 -0.2001 0.0515 0.096 Uiso 0.49(2) 1 calc R U P A 1
H8A2 H 0.1275 -0.3154 0.0002 0.096 Uiso 0.49(2) 1 calc R U P A 1
H8A3 H 0.2264 -0.2536 0.0933 0.096 Uiso 0.49(2) 1 calc R U P A 1
C6B C 0.014(3) -0.244(3) 0.050(2) 0.082(10) Uani 0.51(2) 1 d . U P A 2
H6B1 H -0.0223 -0.1996 0.0808 0.123 Uiso 0.51(2) 1 calc R U P A 2
H6B2 H -0.0377 -0.3004 -0.0021 0.123 Uiso 0.51(2) 1 calc R U P A 2
H6B3 H 0.0570 -0.2101 0.0291 0.123 Uiso 0.51(2) 1 calc R U P A 2
C7B C -0.004(3) -0.351(3) 0.137(2) 0.083(10) Uani 0.51(2) 1 d . U P A 2
H7B1 H 0.0357 -0.3701 0.1858 0.124 Uiso 0.51(2) 1 calc R U P A 2
H7B2 H -0.0437 -0.4098 0.0817 0.124 Uiso 0.51(2) 1 calc R U P A 2
H7B3 H -0.0523 -0.3125 0.1558 0.124 Uiso 0.51(2) 1 calc R U P A 2
C8B C 0.159(2) -0.331(2) 0.0824(19) 0.058(7) Uani 0.51(2) 1 d . U P A 2
H8B1 H 0.1733 -0.3075 0.0398 0.087 Uiso 0.51(2) 1 calc R U P A 2
H8B2 H 0.1281 -0.4019 0.0512 0.087 Uiso 0.51(2) 1 calc R U P A 2
H8B3 H 0.2251 -0.3189 0.1337 0.087 Uiso 0.51(2) 1 calc R U P A 2
C9 C 0.2510(10) -0.0931(10) 0.4235(8) 0.043(3) Uani 1 1 d . . . . .
C10 C 0.1651(13) -0.1642(14) 0.4254(12) 0.080(5) Uani 1 1 d . . . . .
H10A H 0.1143 -0.1287 0.4437 0.120 Uiso 1 1 calc R U . . .
H10B H 0.1978 -0.1921 0.4689 0.120 Uiso 1 1 calc R U . . .
H10C H 0.1286 -0.2169 0.3647 0.120 Uiso 1 1 calc R U . . .
C11 C 0.3265(14) -0.1524(14) 0.3930(12) 0.077(5) Uani 1 1 d . . . . .
H11A H 0.2943 -0.1908 0.3271 0.116 Uiso 1 1 calc R U . . .
H11B H 0.3413 -0.1965 0.4241 0.116 Uiso 1 1 calc R U . . .
H11C H 0.3924 -0.1078 0.4083 0.116 Uiso 1 1 calc R U . . .
C12 C 0.3042(17) -0.0105(13) 0.5138(10) 0.099(8) Uani 1 1 d . . . . .
H12A H 0.3560 0.0357 0.5108 0.148 Uiso 1 1 calc R U . . .
H12B H 0.3400 -0.0355 0.5589 0.148 Uiso 1 1 calc R U . . .
H12C H 0.2517 0.0228 0.5314 0.148 Uiso 1 1 calc R U . . .
C21 C 0.3919(9) 0.2455(9) 0.0894(8) 0.035(3) Uani 1 1 d . . . . .
C22 C 0.3840(10) 0.1434(11) 0.0226(8) 0.051(3) Uani 1 1 d . . . . .
H22A H 0.4515 0.1247 0.0420 0.076 Uiso 1 1 calc R U . . .
H22B H 0.3671 0.1428 -0.0381 0.076 Uiso 1 1 calc R U . . .
H22C H 0.3284 0.0967 0.0210 0.076 Uiso 1 1 calc R U . . .
C23 C 0.2884(10) 0.2775(11) 0.0607(9) 0.050(3) Uani 1 1 d . . . . .
H23A H 0.2301 0.2268 0.0499 0.075 Uiso 1 1 calc R U . . .
H23B H 0.2771 0.2873 0.0048 0.075 Uiso 1 1 calc R U . . .
H23C H 0.2916 0.3389 0.1090 0.075 Uiso 1 1 calc R U . . .
C24 C 0.4838(11) 0.3192(10) 0.0991(10) 0.054(3) Uani 1 1 d . . . . .
H24A H 0.4863 0.3847 0.1412 0.080 Uiso 1 1 calc R U . . .
H24B H 0.4737 0.3196 0.0395 0.080 Uiso 1 1 calc R U . . .
H24C H 0.5502 0.3004 0.1227 0.080 Uiso 1 1 calc R U . . .
C25 C 0.5365(8) 0.3021(8) 0.3956(8) 0.036(3) Uani 1 1 d . . . . .
C26 C 0.5519(11) 0.3935(10) 0.3739(10) 0.061(4) Uani 1 1 d . . . . .
H26A H 0.5448 0.3724 0.3104 0.091 Uiso 1 1 calc R U . . .
H26B H 0.6223 0.4353 0.4141 0.091 Uiso 1 1 calc R U . . .
H26C H 0.4984 0.4304 0.3834 0.091 Uiso 1 1 calc R U . . .
C27 C 0.5341(10) 0.3328(11) 0.4896(8) 0.052(3) Uani 1 1 d . . . . .
H27A H 0.4698 0.3560 0.4896 0.079 Uiso 1 1 calc R U . . .
H27B H 0.5959 0.3855 0.5336 0.079 Uiso 1 1 calc R U . . .
H27C H 0.5351 0.2767 0.5064 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6242(8) 0.2504(10) 0.3885(8) 0.045(3) Uani 1 1 d . . . . .
H28A H 0.6093 0.1879 0.3932 0.068 Uiso 1 1 calc R U . . .
H28B H 0.6909 0.2913 0.4378 0.068 Uiso 1 1 calc R U . . .
H28C H 0.6295 0.2384 0.3298 0.068 Uiso 1 1 calc R U . . .
C29 C 0.4476(9) -0.0105(8) 0.1886(8) 0.037(3) Uani 1 1 d . . . . .
C30 C 0.4043(10) -0.0229(10) 0.2569(8) 0.043(3) Uani 1 1 d . . . . .
H30A H 0.4439 0.0301 0.3170 0.065 Uiso 1 1 calc R U . . .
H30B H 0.4116 -0.0860 0.2601 0.065 Uiso 1 1 calc R U . . .
H30C H 0.3297 -0.0205 0.2373 0.065 Uiso 1 1 calc R U . . .
C31 C 0.5596(8) -0.0265(9) 0.2093(8) 0.039(3) Uani 1 1 d . . . . .
H31A H 0.5875 -0.0120 0.1681 0.058 Uiso 1 1 calc R U . . .
H31B H 0.5586 -0.0948 0.2008 0.058 Uiso 1 1 calc R U . . .
H31C H 0.6044 0.0169 0.2724 0.058 Uiso 1 1 calc R U . . .
C32 C 0.3753(10) -0.0775(9) 0.0917(8) 0.048(3) Uani 1 1 d . . . . .
H32A H 0.3056 -0.0620 0.0784 0.073 Uiso 1 1 calc R U . . .
H32B H 0.3686 -0.1458 0.0845 0.073 Uiso 1 1 calc R U . . .
H32C H 0.4049 -0.0680 0.0495 0.073 Uiso 1 1 calc R U . . .
C41 C 0.1452(9) 0.4394(9) 0.2907(8) 0.037(3) Uani 1 1 d . . . . .
C42 C 0.1156(10) 0.4116(9) 0.1896(8) 0.040(3) Uani 1 1 d . . . . .
H42A H 0.1097 0.3413 0.1590 0.060 Uiso 1 1 calc R U . . .
H42B H 0.1701 0.4482 0.1804 0.060 Uiso 1 1 calc R U . . .
H42C H 0.0479 0.4275 0.1643 0.060 Uiso 1 1 calc R U . . .
C43 C 0.2516(9) 0.4144(10) 0.3289(9) 0.045(3) Uani 1 1 d . . . . .
H43A H 0.2673 0.4237 0.3921 0.067 Uiso 1 1 calc R U . . .
H43B H 0.3071 0.4575 0.3266 0.067 Uiso 1 1 calc R U . . .
H43C H 0.2483 0.3462 0.2925 0.067 Uiso 1 1 calc R U . . .
C44 C 0.1516(10) 0.5477(8) 0.3393(8) 0.040(3) Uani 1 1 d . . . . .
H44A H 0.0833 0.5624 0.3137 0.060 Uiso 1 1 calc R U . . .
H44B H 0.2058 0.5862 0.3314 0.060 Uiso 1 1 calc R U . . .
H44C H 0.1699 0.5643 0.4043 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0950(11) 0.3323(11) 0.4884(9) 0.050(3) Uani 1 1 d . . . . .
C46 C 0.1844(14) 0.4206(12) 0.5320(10) 0.072(5) Uani 1 1 d . . . . .
H46A H 0.2514 0.3999 0.5422 0.109 Uiso 1 1 calc R U . . .
H46B H 0.1839 0.4642 0.5904 0.109 Uiso 1 1 calc R U . . .
H46C H 0.1763 0.4553 0.4920 0.109 Uiso 1 1 calc R U . . .
C47 C 0.1170(16) 0.2688(13) 0.5419(11) 0.082(6) Uani 1 1 d . . . . .
H47A H 0.0712 0.2031 0.5046 0.124 Uiso 1 1 calc R U . . .
H47B H 0.1029 0.2980 0.5973 0.124 Uiso 1 1 calc R U . . .
H47C H 0.1909 0.2642 0.5585 0.124 Uiso 1 1 calc R U . . .
C48 C -0.0089(16) 0.355(2) 0.4790(11) 0.121(10) Uani 1 1 d . . . . .
H48A H -0.0269 0.3890 0.4384 0.182 Uiso 1 1 calc R U . . .
H48B H -0.0070 0.3968 0.5388 0.182 Uiso 1 1 calc R U . . .
H48C H -0.0622 0.2940 0.4535 0.182 Uiso 1 1 calc R U . . .
C49 C -0.1804(9) 0.2500(9) 0.2137(9) 0.041(3) Uani 1 1 d . . . . .
C50 C -0.2063(10) 0.3456(10) 0.2650(9) 0.055(4) Uani 1 1 d . . . . .
H50A H -0.2133 0.3440 0.3200 0.082 Uiso 1 1 calc R U . . .
H50B H -0.2727 0.3527 0.2259 0.082 Uiso 1 1 calc R U . . .
H50C H -0.1495 0.4010 0.2821 0.082 Uiso 1 1 calc R U . . .
C51 C -0.2635(10) 0.1610(11) 0.1839(11) 0.061(4) Uani 1 1 d . . . . .
H51A H -0.2493 0.1042 0.1422 0.091 Uiso 1 1 calc R U . . .
H51B H -0.3327 0.1709 0.1529 0.091 Uiso 1 1 calc R U . . .
H51C H -0.2630 0.1494 0.2372 0.091 Uiso 1 1 calc R U . . .
C52 C -0.1639(9) 0.2536(9) 0.1283(9) 0.049(3) Uani 1 1 d . . . . .
H52A H -0.1087 0.3111 0.1472 0.073 Uiso 1 1 calc R U . . .
H52B H -0.2299 0.2577 0.0860 0.073 Uiso 1 1 calc R U . . .
H52C H -0.1428 0.1942 0.0981 0.073 Uiso 1 1 calc R U . . .
O61 O 0.4170(10) 0.2787(7) 0.6274(7) 0.066(3) Uani 1 1 d . . . . .
C61 C 0.4384(12) 0.2305(10) 0.6853(9) 0.062(4) Uani 1 1 d . . . . .
H61A H 0.4580 0.1685 0.6573 0.074 Uiso 1 1 calc R U . . .
H61B H 0.3761 0.2157 0.6991 0.074 Uiso 1 1 calc R U . . .
C62 C 0.5315(13) 0.3016(11) 0.7727(11) 0.066(4) Uani 1 1 d . . . . .
H62A H 0.5108 0.3209 0.8258 0.079 Uiso 1 1 calc R U . . .
H62B H 0.5928 0.2714 0.7852 0.079 Uiso 1 1 calc R U . . .
C63 C 0.5564(15) 0.3878(13) 0.7523(12) 0.088(6) Uani 1 1 d . . . . .
H63A H 0.6155 0.3841 0.7313 0.106 Uiso 1 1 calc R U . . .
H63B H 0.5742 0.4500 0.8061 0.106 Uiso 1 1 calc R U . . .
C64 C 0.4548(13) 0.3779(10) 0.6776(10) 0.062(4) Uani 1 1 d . . . . .
H64A H 0.4043 0.4069 0.7031 0.075 Uiso 1 1 calc R U . . .
H64B H 0.4675 0.4108 0.6396 0.075 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Cs Cs -0.3680 2.1192 '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 O21 90.5(3) . .
O1 U1 O41 98.4(3) . .
O21 U1 O41 87.7(3) . .
O1 U1 S1 98.87(19) . .
O21 U1 S1 169.43(19) . .
O41 U1 S1 95.7(2) . .
O1 U1 S1 122.4(2) . 2
O21 U1 S1 89.17(19) . 2
O41 U1 S1 139.0(2) . 2
S1 U1 S1 81.66(10) . 2
O1 U1 Cs1 55.99(19) . .
O21 U1 Cs1 55.28(18) . .
O41 U1 Cs1 57.91(19) . .
S1 U1 Cs1 134.63(7) . .
S1 U1 Cs1 143.02(6) 2 .
O1 U1 U1 117.28(19) . 2
O21 U1 U1 129.44(18) . 2
O41 U1 U1 124.62(19) . 2
S1 U1 U1 41.19(6) . 2
S1 U1 U1 40.47(6) 2 2
Cs1 U1 U1 173.024(19) . 2
O43 Cs1 O23 115.6(2) . .
O43 Cs1 O4 113.8(2) . .
O23 Cs1 O4 121.5(2) . .
O43 Cs1 O21 100.16(19) . .
O23 Cs1 O21 47.71(18) . .
O4 Cs1 O21 94.75(19) . .
O43 Cs1 O1 92.2(2) . .
O23 Cs1 O1 101.29(18) . .
O4 Cs1 O1 47.72(18) . .
O21 Cs1 O1 56.01(18) . .
O43 Cs1 O41 47.17(19) . .
O23 Cs1 O41 88.19(18) . .
O4 Cs1 O41 103.85(18) . .
O21 Cs1 O41 54.27(17) . .
O1 Cs1 O41 59.32(18) . .
O43 Cs1 O61 95.6(2) . .
O23 Cs1 O61 99.2(2) . .
O4 Cs1 O61 105.3(2) . .
O21 Cs1 O61 146.9(2) . .
O1 Cs1 O61 152.3(2) . .
O41 Cs1 O61 140.0(2) . .
O43 Cs1 Si2 113.37(15) . .
O23 Cs1 Si2 24.07(13) . .
O4 Cs1 Si2 105.99(15) . .
O21 Cs1 Si2 24.32(14) . .
O1 Cs1 Si2 77.42(13) . .
O41 Cs1 Si2 73.32(13) . .
O61 Cs1 Si2 122.74(19) . .
O43 Cs1 Si1 100.45(16) . .
O23 Cs1 Si1 116.75(14) . .
O4 Cs1 Si1 24.08(14) . .
O21 Cs1 Si1 77.27(14) . .
O1 Cs1 Si1 24.26(13) . .
O41 Cs1 Si1 80.19(13) . .
O61 Cs1 Si1 128.13(16) . .
Si2 Cs1 Si1 95.03(7) . .
O43 Cs1 Si3 23.46(15) . .
O23 Cs1 Si3 100.90(14) . .
O4 Cs1 Si3 112.79(15) . .
O21 Cs1 Si3 76.88(13) . .
O1 Cs1 Si3 76.82(13) . .
O41 Cs1 Si3 23.91(13) . .
O61 Cs1 Si3 117.15(18) . .
Si2 Cs1 Si3 92.45(6) . .
Si1 Cs1 Si3 92.48(7) . .
O43 Cs1 U1 78.76(15) . .
O23 Cs1 U1 80.21(13) . .
O4 Cs1 U1 80.55(13) . .
O21 Cs1 U1 33.21(13) . .
O1 Cs1 U1 32.97(12) . .
O41 Cs1 U1 33.47(12) . .
O61 Cs1 U1 173.26(16) . .
Si2 Cs1 U1 57.49(5) . .
Si1 Cs1 U1 57.19(4) . .
Si3 Cs1 U1 56.67(5) . .
U1 S1 U1 98.34(10) . 2
O2 Si1 O1 115.6(4) . .
O2 Si1 O3 105.8(5) . .
O1 Si1 O3 114.0(4) . .
O2 Si1 O4 111.5(4) . .
O1 Si1 O4 105.5(4) . .
O3 Si1 O4 103.9(4) . .
O2 Si1 Cs1 119.2(3) . .
O1 Si1 Cs1 57.8(3) . .
O3 Si1 Cs1 133.4(3) . .
O4 Si1 Cs1 49.7(3) . .
O21 Si2 O24 112.9(4) . .
O21 Si2 O22 116.7(4) . .
O24 Si2 O22 106.9(4) . .
O21 Si2 O23 104.3(4) . .
O24 Si2 O23 110.9(4) . .
O22 Si2 O23 104.8(4) . .
O21 Si2 Cs1 57.3(3) . .
O24 Si2 Cs1 115.2(3) . .
O22 Si2 Cs1 136.1(3) . .
O23 Si2 Cs1 49.0(3) . .
O41 Si3 O44 114.5(4) . .
O41 Si3 O43 106.4(4) . .
O44 Si3 O43 105.5(4) . .
O41 Si3 O42 113.4(4) . .
O44 Si3 O42 107.6(4) . .
O43 Si3 O42 109.0(4) . .
O41 Si3 Cs1 60.1(3) . .
O44 Si3 Cs1 130.4(3) . .
O43 Si3 Cs1 47.0(3) . .
O42 Si3 Cs1 119.8(3) . .
Si1 O1 U1 170.3(4) . .
Si1 O1 Cs1 98.0(3) . .
U1 O1 Cs1 91.0(2) . .
C1 O2 Si1 133.6(8) . .
C5 O3 Si1 132.1(8) . .
C9 O4 Si1 131.0(7) . .
C9 O4 Cs1 122.7(7) . .
Si1 O4 Cs1 106.3(3) . .
Si2 O21 U1 169.4(4) . .
Si2 O21 Cs1 98.4(3) . .
U1 O21 Cs1 91.5(2) . .
C21 O22 Si2 134.7(8) . .
C25 O23 Si2 130.8(7) . .
C25 O23 Cs1 121.5(6) . .
Si2 O23 Cs1 107.0(3) . .
C29 O24 Si2 132.9(7) . .
Si3 O41 U1 162.0(4) . .
Si3 O41 Cs1 96.0(3) . .
U1 O41 Cs1 88.6(2) . .
C41 O42 Si3 131.6(7) . .
C45 O43 Si3 131.9(7) . .
C45 O43 Cs1 117.8(6) . .
Si3 O43 Cs1 109.6(4) . .
C49 O44 Si3 136.1(7) . .
C3 C1 O2 107.0(11) . .
C3 C1 C2 112.6(14) . .
O2 C1 C2 111.0(11) . .
C3 C1 C4 110.9(12) . .
O2 C1 C4 105.8(11) . .
C2 C1 C4 109.1(14) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O3 C5 C8B 112.6(16) . .
O3 C5 C7A 107.3(13) . .
O3 C5 C6B 111.9(16) . .
C8B C5 C6B 113(2) . .
O3 C5 C6A 114.2(16) . .
C7A C5 C6A 111.8(19) . .
O3 C5 C8A 104.8(14) . .
C7A C5 C8A 109(2) . .
C6A C5 C8A 109.2(19) . .
O3 C5 C7B 98.9(14) . .
C8B C5 C7B 115(2) . .
C6B C5 C7B 104(2) . .
C5 C6A H6A1 109.5 . .
C5 C6A H6A2 109.5 . .
H6A1 C6A H6A2 109.5 . .
C5 C6A H6A3 109.5 . .
H6A1 C6A H6A3 109.5 . .
H6A2 C6A H6A3 109.5 . .
C5 C7A H7A1 109.5 . .
C5 C7A H7A2 109.5 . .
H7A1 C7A H7A2 109.5 . .
C5 C7A H7A3 109.5 . .
H7A1 C7A H7A3 109.5 . .
H7A2 C7A H7A3 109.5 . .
C5 C8A H8A1 109.5 . .
C5 C8A H8A2 109.5 . .
H8A1 C8A H8A2 109.5 . .
C5 C8A H8A3 109.5 . .
H8A1 C8A H8A3 109.5 . .
H8A2 C8A H8A3 109.5 . .
C5 C6B H6B1 109.5 . .
C5 C6B H6B2 109.5 . .
H6B1 C6B H6B2 109.5 . .
C5 C6B H6B3 109.5 . .
H6B1 C6B H6B3 109.5 . .
H6B2 C6B H6B3 109.5 . .
C5 C7B H7B1 109.5 . .
C5 C7B H7B2 109.5 . .
H7B1 C7B H7B2 109.5 . .
C5 C7B H7B3 109.5 . .
H7B1 C7B H7B3 109.5 . .
H7B2 C7B H7B3 109.5 . .
C5 C8B H8B1 109.5 . .
C5 C8B H8B2 109.5 . .
H8B1 C8B H8B2 109.5 . .
C5 C8B H8B3 109.5 . .
H8B1 C8B H8B3 109.5 . .
H8B2 C8B H8B3 109.5 . .
O4 C9 C12 107.3(11) . .
O4 C9 C11 108.2(10) . .
C12 C9 C11 112.9(14) . .
O4 C9 C10 111.0(10) . .
C12 C9 C10 110.3(13) . .
C11 C9 C10 107.2(13) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O22 C21 C22 111.5(9) . .
O22 C21 C23 107.5(9) . .
C22 C21 C23 110.9(10) . .
O22 C21 C24 105.0(10) . .
C22 C21 C24 110.8(11) . .
C23 C21 C24 110.9(10) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O23 C25 C28 109.8(9) . .
O23 C25 C27 106.6(9) . .
C28 C25 C27 111.1(10) . .
O23 C25 C26 110.1(9) . .
C28 C25 C26 109.3(11) . .
C27 C25 C26 110.0(11) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O24 C29 C32 108.0(9) . .
O24 C29 C31 104.0(9) . .
C32 C29 C31 111.1(10) . .
O24 C29 C30 110.7(9) . .
C32 C29 C30 111.3(10) . .
C31 C29 C30 111.5(9) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O42 C41 C44 106.8(9) . .
O42 C41 C42 108.8(9) . .
C44 C41 C42 110.4(9) . .
O42 C41 C43 111.7(9) . .
C44 C41 C43 110.6(10) . .
C42 C41 C43 108.5(10) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C45 O43 112.4(11) . .
C48 C45 C46 114.4(16) . .
O43 C45 C46 104.0(10) . .
C48 C45 C47 109.5(15) . .
O43 C45 C47 106.6(11) . .
C46 C45 C47 109.6(13) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O44 C49 C51 108.0(11) . .
O44 C49 C50 107.2(10) . .
C51 C49 C50 113.4(11) . .
O44 C49 C52 109.4(9) . .
C51 C49 C52 108.8(11) . .
C50 C49 C52 110.0(11) . .
C49 C50 H50A 109.5 . .
C49 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C49 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
C49 C51 H51A 109.5 . .
C49 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C49 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C49 C52 H52A 109.5 . .
C49 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C49 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C64 O61 C61 109.5(11) . .
C64 O61 Cs1 125.9(8) . .
C61 O61 Cs1 124.4(8) . .
O61 C61 C62 105.6(12) . .
O61 C61 H61A 110.6 . .
C62 C61 H61A 110.6 . .
O61 C61 H61B 110.6 . .
C62 C61 H61B 110.6 . .
H61A C61 H61B 108.8 . .
C63 C62 C61 104.0(12) . .
C63 C62 H62A 111.0 . .
C61 C62 H62A 111.0 . .
C63 C62 H62B 111.0 . .
C61 C62 H62B 111.0 . .
H62A C62 H62B 109.0 . .
C62 C63 C64 102.2(13) . .
C62 C63 H63A 111.3 . .
C64 C63 H63A 111.3 . .
C62 C63 H63B 111.3 . .
C64 C63 H63B 111.3 . .
H63A C63 H63B 109.2 . .
O61 C64 C63 104.8(13) . .
O61 C64 H64A 110.8 . .
C63 C64 H64A 110.8 . .
O61 C64 H64B 110.8 . .
C63 C64 H64B 110.8 . .
H64A C64 H64B 108.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.183(7) .
U1 O21 2.198(7) .
U1 O41 2.213(7) .
U1 S1 2.639(3) .
U1 S1 2.677(3) 2
U1 Cs1 4.0119(11) .
U1 U1 4.0223(11) 2
Cs1 O43 3.027(8) .
Cs1 O23 3.059(7) .
Cs1 O4 3.092(7) .
Cs1 O21 3.299(7) .
Cs1 O1 3.326(7) .
Cs1 O41 3.400(7) .
Cs1 O61 3.415(11) .
Cs1 Si2 3.879(3) .
Cs1 Si1 3.895(3) .
Cs1 Si3 3.901(3) .
S1 U1 2.677(3) 2
Si1 O2 1.608(8) .
Si1 O1 1.616(8) .
Si1 O3 1.629(9) .
Si1 O4 1.656(8) .
Si2 O21 1.615(8) .
Si2 O24 1.630(8) .
Si2 O22 1.631(8) .
Si2 O23 1.654(7) .
Si3 O41 1.590(8) .
Si3 O44 1.615(8) .
Si3 O43 1.648(8) .
Si3 O42 1.652(8) .
O2 C1 1.485(14) .
O3 C5 1.435(15) .
O4 C9 1.454(13) .
O22 C21 1.441(14) .
O23 C25 1.458(12) .
O24 C29 1.442(13) .
O42 C41 1.441(14) .
O43 C45 1.472(15) .
O44 C49 1.435(14) .
C1 C3 1.483(19) .
C1 C2 1.50(2) .
C1 C4 1.540(17) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C8B 1.47(3) .
C5 C7A 1.50(3) .
C5 C6B 1.52(4) .
C5 C6A 1.52(3) .
C5 C8A 1.61(3) .
C5 C7B 1.76(4) .
C6A H6A1 0.9800 .
C6A H6A2 0.9800 .
C6A H6A3 0.9800 .
C7A H7A1 0.9800 .
C7A H7A2 0.9800 .
C7A H7A3 0.9800 .
C8A H8A1 0.9800 .
C8A H8A2 0.9800 .
C8A H8A3 0.9800 .
C6B H6B1 0.9800 .
C6B H6B2 0.9800 .
C6B H6B3 0.9800 .
C7B H7B1 0.9800 .
C7B H7B2 0.9800 .
C7B H7B3 0.9800 .
C8B H8B1 0.9800 .
C8B H8B2 0.9800 .
C8B H8B3 0.9800 .
C9 C12 1.481(19) .
C9 C11 1.53(2) .
C9 C10 1.54(2) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C21 C22 1.521(18) .
C21 C23 1.526(16) .
C21 C24 1.535(16) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C28 1.505(15) .
C25 C27 1.514(17) .
C25 C26 1.559(17) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C32 1.519(16) .
C29 C31 1.526(15) .
C29 C30 1.527(16) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C41 C44 1.519(16) .
C41 C42 1.519(15) .
C41 C43 1.535(16) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C48 1.47(2) .
C45 C46 1.50(2) .
C45 C47 1.52(2) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 C51 1.496(18) .
C49 C50 1.534(17) .
C49 C52 1.562(19) .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
O61 C64 1.375(17) .
O61 C61 1.390(16) .
C61 C62 1.55(2) .
C61 H61A 0.9900 .
C61 H61B 0.9900 .
C62 C63 1.49(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C64 1.51(2) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
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
O2 Si1 O1 Cs1 109.7(4)
O3 Si1 O1 Cs1 -127.4(4)
O4 Si1 O1 Cs1 -14.1(4)
O1 Si1 O2 C1 -40.4(11)
O3 Si1 O2 C1 -167.5(9)
O4 Si1 O2 C1 80.1(10)
Cs1 Si1 O2 C1 25.4(11)
O2 Si1 O3 C5 63.6(12)
O1 Si1 O3 C5 -64.5(12)
O4 Si1 O3 C5 -178.8(11)
Cs1 Si1 O3 C5 -132.0(10)
O2 Si1 O4 C9 65.7(11)
O1 Si1 O4 C9 -168.0(10)
O3 Si1 O4 C9 -47.7(11)
Cs1 Si1 O4 C9 176.4(12)
O2 Si1 O4 Cs1 -110.6(4)
O1 Si1 O4 Cs1 15.7(4)
O3 Si1 O4 Cs1 135.9(4)
O24 Si2 O21 U1 -95(2)
O22 Si2 O21 U1 29(3)
O23 Si2 O21 U1 144(2)
Cs1 Si2 O21 U1 159(3)
O24 Si2 O21 Cs1 106.1(4)
O22 Si2 O21 Cs1 -129.5(4)
O23 Si2 O21 Cs1 -14.4(4)
O21 Si2 O22 C21 -60.6(11)
O24 Si2 O22 C21 66.8(10)
O23 Si2 O22 C21 -175.4(9)
Cs1 Si2 O22 C21 -130.1(9)
O21 Si2 O23 C25 -173.6(8)
O24 Si2 O23 C25 64.6(10)
O22 Si2 O23 C25 -50.4(9)
Cs1 Si2 O23 C25 170.3(10)
O21 Si2 O23 Cs1 16.1(4)
O24 Si2 O23 Cs1 -105.7(4)
O22 Si2 O23 Cs1 139.3(4)
O21 Si2 O24 C29 -28.7(10)
O22 Si2 O24 C29 -158.3(9)
O23 Si2 O24 C29 87.9(9)
Cs1 Si2 O24 C29 34.6(10)
O44 Si3 O41 U1 -19.8(16)
O43 Si3 O41 U1 96.3(15)
O42 Si3 O41 U1 -143.8(14)
Cs1 Si3 O41 U1 104.2(15)
O44 Si3 O41 Cs1 -124.0(4)
O43 Si3 O41 Cs1 -7.9(4)
O42 Si3 O41 Cs1 112.0(3)
O41 Si3 O42 C41 -27.9(10)
O44 Si3 O42 C41 -155.6(9)
O43 Si3 O42 C41 90.5(9)
Cs1 Si3 O42 C41 39.8(10)
O41 Si3 O43 C45 178.9(10)
O44 Si3 O43 C45 -59.0(11)
O42 Si3 O43 C45 56.3(11)
Cs1 Si3 O43 C45 169.6(13)
O41 Si3 O43 Cs1 9.3(5)
O44 Si3 O43 Cs1 131.4(4)
O42 Si3 O43 Cs1 -113.3(4)
O41 Si3 O44 C49 -84.2(11)
O43 Si3 O44 C49 159.1(11)
O42 Si3 O44 C49 42.8(12)
Cs1 Si3 O44 C49 -154.9(9)
Si1 O2 C1 C3 103.0(13)
Si1 O2 C1 C2 -20.3(16)
Si1 O2 C1 C4 -138.6(11)
Si1 O3 C5 C8B 150.2(16)
Si1 O3 C5 C7A -143.8(15)
Si1 O3 C5 C6B 21(3)
Si1 O3 C5 C6A -19(2)
Si1 O3 C5 C8A 100.1(18)
Si1 O3 C5 C7B -87.7(18)
Si1 O4 C9 C12 -158.5(12)
Cs1 O4 C9 C12 17.4(16)
Si1 O4 C9 C11 79.5(14)
Cs1 O4 C9 C11 -104.7(11)
Si1 O4 C9 C10 -37.9(16)
Cs1 O4 C9 C10 138.0(10)
Si2 O22 C21 C22 -29.0(14)
Si2 O22 C21 C23 92.7(12)
Si2 O22 C21 C24 -149.1(9)
Si2 O23 C25 C28 -55.0(13)
Cs1 O23 C25 C28 114.1(9)
Si2 O23 C25 C27 -175.4(8)
Cs1 O23 C25 C27 -6.2(11)
Si2 O23 C25 C26 65.4(13)
Cs1 O23 C25 C26 -125.5(9)
Si2 O24 C29 C32 88.7(12)
Si2 O24 C29 C31 -153.2(8)
Si2 O24 C29 C30 -33.3(13)
Si3 O42 C41 C44 -157.9(8)
Si3 O42 C41 C42 82.9(11)
Si3 O42 C41 C43 -36.8(14)
Si3 O43 C45 C48 30(2)
Cs1 O43 C45 C48 -161.2(14)
Si3 O43 C45 C46 -94.4(13)
Cs1 O43 C45 C46 74.5(12)
Si3 O43 C45 C47 149.8(11)
Cs1 O43 C45 C47 -41.3(14)
Si3 O44 C49 C51 146.6(10)
Si3 O44 C49 C50 -90.9(13)
Si3 O44 C49 C52 28.3(15)
C64 O61 C61 C62 -22.2(18)
Cs1 O61 C61 C62 162.3(9)
O61 C61 C62 C63 -1.6(19)
C61 C62 C63 C64 21.9(19)
C61 O61 C64 C63 37.2(18)
Cs1 O61 C64 C63 -147.4(11)
C62 C63 C64 O61 -36.0(18)
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{524dc6f3-f073-4698-9083-b6c74beaf2a8} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{524dc6f3-f073-4698-9083-b6c74beaf2a8} '_publcif_info_datablock.publ_exptl'
