#------------------------------------------------------------------------------
#$Date: 2024-08-07 01:07:04 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294002 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023163.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_2023163
loop_
_publ_author_name
'Deblonde, Gauthier'
'Colliard, Ian'
_publ_section_title
;
 Crystal structure of hexa-chloro-thallate within a caesium
 chloride-phospho-tungstate lattice
 Cs₉(TlCl₆)(PW₁₂O₄₀)₂·9CsCl.
;
_journal_coeditor_code           OX2004
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              721
_journal_page_last               724
_journal_paper_doi               10.1107/S2056989024005565
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'Cs9 (Tl Cl6) (P W12 O40)2, 9Cs Cl'
_chemical_formula_moiety         'Cl30 Cs36 O160 P4 Tl2 W48'
_chemical_formula_sum            'Cl30 Cs36 O160 P4 Tl2 W48'
_chemical_formula_weight         17765.68
_chemical_name_systematic
;
Caesium thallium chloride phosphotungstate
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.9963(3)
_cell_length_b                   22.9963(3)
_cell_length_c                   22.9963(3)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.3890
_cell_measurement_theta_min      3.8360
_cell_volume                     12161.1(3)
_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
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction, Synergy Custom DW system, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6187
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.047
_diffrn_reflns_theta_min         3.862
_exptl_absorpt_coefficient_mu    29.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    4.852
_exptl_crystal_description       cube
_exptl_crystal_F_000             15088
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.072
_refine_diff_density_max         3.924
_refine_diff_density_min         -4.624
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         977
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0416
_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/[σ²(Fo²)+(0.0429P)²+1815.4844P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                923
_reflns_number_total             977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ox2004.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023163.cif.'
_cod_original_cell_volume        12161.1(4)
_cod_database_code               2023163
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
W W1 0.35861(2) 0.64139(2) 0.74467(2) 0.01874(18) Uani d 1 . .
Tl Tl1 0.500000 0.500000 1.000000 0.0431(8) Uani d 1 . .
Cs Cs1 0.34865(6) 0.500000 0.84865(6) 0.0432(4) Uani d 1 . .
Cs Cs2 0.500000 0.500000 0.70636(17) 0.0628(8) Uani d 1 . .
P P1 0.250000 0.750000 0.750000 0.0151(19) Uani d 1 . .
Cl Cl2 0.250000 0.500000 0.750000 0.049(2) Uani d 1 . .
Cl Cl1 0.500000 0.500000 0.8864(5) 0.057(3) Uani d 1 . .
O O2 0.3797(4) 0.7015(3) 0.7985(3) 0.0178(16) Uani d 1 . .
O O3 0.3161(3) 0.6010(4) 0.6839(3) 0.0213(18) Uani d 1 . .
O O1 0.4101(3) 0.5899(3) 0.7606(4) 0.028(2) Uani d 1 . .
O O4 0.2910(3) 0.7090(3) 0.7090(3) 0.013(3) Uani d 1 . .
Cl Cl3 0.3672(9) 0.500000 0.6328(9) 0.061(9) Uani d 0.25 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
-3 -1 32 0.0392
6 -32 1 0.0353
4 0 -32 0.0422
-6 32 2 0.0438
-32 0 0 0.0467
32 0 -1 0.0248
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
Cs1 W1 Cs1 130_565 . 75.01(5) ?
O2 W1 Cs1 54_466 . 51.2(3) ?
O2 W1 Cs1 54_466 130_565 102.2(3) ?
O2 W1 Cs1 . . 102.2(3) ?
O2 W1 Cs1 . 130_565 51.2(3) ?
O2 W1 O2 . 54_466 87.0(5) ?
O2 W1 O3 . . 159.5(3) ?
O2 W1 O3 . 10_656 88.9(4) ?
O2 W1 O3 54_466 . 88.9(4) ?
O2 W1 O3 54_466 10_656 159.5(3) ?
O2 W1 O4 . . 85.2(3) ?
O2 W1 O4 54_466 . 85.2(3) ?
O3 W1 Cs1 10_656 130_565 90.7(3) ?
O3 W1 Cs1 10_656 . 149.1(2) ?
O3 W1 Cs1 . . 90.7(3) ?
O3 W1 Cs1 . 130_565 149.1(2) ?
O3 W1 O3 10_656 . 87.9(5) ?
O3 W1 O4 . . 74.4(3) ?
O3 W1 O4 10_656 . 74.4(3) ?
O1 W1 Cs1 . . 50.0(2) ?
O1 W1 Cs1 . 130_565 50.0(2) ?
O1 W1 O2 . . 100.7(4) ?
O1 W1 O2 . 54_466 100.7(4) ?
O1 W1 O3 . . 99.9(3) ?
O1 W1 O3 . 10_656 99.9(3) ?
O1 W1 O4 . . 171.9(4) ?
O4 W1 Cs1 . . 134.59(15) ?
O4 W1 Cs1 . 130_565 134.59(15) ?
Cl1 Tl1 Cl1 129_666 33_545 180.0 ?
Cl1 Tl1 Cl1 53_455 149_666 180.0 ?
Cl1 Tl1 Cl1 53_455 . 90.0000(10) ?
Cl1 Tl1 Cl1 129_666 97_667 90.0000(10) ?
Cl1 Tl1 Cl1 33_545 . 90.0000(10) ?
Cl1 Tl1 Cl1 129_666 53_455 90.0000(10) ?
Cl1 Tl1 Cl1 97_667 149_666 90.000(2) ?
Cl1 Tl1 Cl1 33_545 53_455 90.000(3) ?
Cl1 Tl1 Cl1 129_666 . 90.0000(10) ?
Cl1 Tl1 Cl1 97_667 53_455 90.000(3) ?
Cl1 Tl1 Cl1 97_667 . 180.0 ?
Cl1 Tl1 Cl1 129_666 149_666 90.000(3) ?
Cl1 Tl1 Cl1 149_666 . 90.0000(10) ?
Cl1 Tl1 Cl1 33_545 149_666 90.0000(10) ?
Cl1 Tl1 Cl1 33_545 97_667 90.0000(10) ?
W1 Cs1 W1 151_456 99_565 54.562(17) ?
W1 Cs1 W1 . 151_456 135.56(5) ?
W1 Cs1 W1 . 99_565 107.09(3) ?
Cl2 Cs1 W1 . 151_456 67.78(2) ?
Cl2 Cs1 W1 . 99_565 67.78(2) ?
Cl2 Cs1 W1 . . 67.78(2) ?
Cl2 Cs1 Cl1 . . 148.99(18) ?
Cl2 Cs1 Cl1 . 53_455 148.99(18) ?
Cl2 Cs1 O2 . 151_456 59.49(15) ?
Cl2 Cs1 O2 . 54_466 59.49(15) ?
Cl2 Cs1 O1 . . 82.27(15) ?
Cl2 Cs1 O1 . 99_565 82.27(15) ?
Cl2 Cs1 O1 . 54_466 82.27(15) ?
Cl2 Cs1 O1 . 151_456 82.27(15) ?
Cl1 Cs1 W1 53_455 . 124.07(5) ?
Cl1 Cs1 W1 . 99_565 95.05(11) ?
Cl1 Cs1 W1 53_455 151_456 95.05(11) ?
Cl1 Cs1 W1 . 151_456 124.07(5) ?
Cl1 Cs1 W1 . . 95.05(11) ?
Cl1 Cs1 W1 53_455 99_565 124.07(5) ?
Cl1 Cs1 Cl1 . 53_455 62.0(4) ?
O2 Cs1 W1 151_456 99_565 27.76(3) ?
O2 Cs1 W1 54_466 151_456 120.06(13) ?
O2 Cs1 W1 151_456 . 120.06(13) ?
O2 Cs1 W1 54_466 99_565 120.06(13) ?
O2 Cs1 W1 54_466 . 27.76(3) ?
O2 Cs1 W1 151_456 151_456 27.76(3) ?
O2 Cs1 Cl1 151_456 . 115.80(13) ?
O2 Cs1 Cl1 151_456 53_455 115.80(13) ?
O2 Cs1 Cl1 54_466 53_455 115.80(13) ?
O2 Cs1 Cl1 54_466 . 115.80(13) ?
O2 Cs1 O2 151_456 54_466 119.0(3) ?
O2 Cs1 O1 151_456 151_456 51.58(18) ?
O2 Cs1 O1 151_456 . 119.00(17) ?
O2 Cs1 O1 54_466 99_565 119.00(17) ?
O2 Cs1 O1 151_456 54_466 119.00(17) ?
O2 Cs1 O1 54_466 54_466 51.58(18) ?
O2 Cs1 O1 54_466 . 51.58(18) ?
O2 Cs1 O1 151_456 99_565 51.58(18) ?
O2 Cs1 O1 54_466 151_456 119.00(17) ?
O1 Cs1 W1 . 99_565 96.87(16) ?
O1 Cs1 W1 151_456 . 144.24(15) ?
O1 Cs1 W1 99_565 99_565 24.05(18) ?
O1 Cs1 W1 151_456 151_456 24.05(18) ?
O1 Cs1 W1 151_456 99_565 77.22(18) ?
O1 Cs1 W1 54_466 99_565 144.24(15) ?
O1 Cs1 W1 54_466 151_456 96.87(16) ?
O1 Cs1 W1 . . 24.05(18) ?
O1 Cs1 W1 99_565 . 96.87(16) ?
O1 Cs1 W1 . 151_456 144.24(15) ?
O1 Cs1 W1 99_565 151_456 77.22(18) ?
O1 Cs1 W1 54_466 . 77.22(18) ?
O1 Cs1 Cl1 99_565 53_455 120.27(19) ?
O1 Cs1 Cl1 . . 74.1(2) ?
O1 Cs1 Cl1 99_565 . 74.1(2) ?
O1 Cs1 Cl1 54_466 53_455 74.1(2) ?
O1 Cs1 Cl1 151_456 . 120.27(19) ?
O1 Cs1 Cl1 151_456 53_455 74.1(2) ?
O1 Cs1 Cl1 54_466 . 120.27(19) ?
O1 Cs1 Cl1 . 53_455 120.27(19) ?
O1 Cs1 O1 54_466 . 98.0(4) ?
O1 Cs1 O1 151_456 99_565 98.0(3) ?
O1 Cs1 O1 99_565 . 79.9(3) ?
O1 Cs1 O1 151_456 . 164.5(3) ?
O1 Cs1 O1 99_565 54_466 164.5(3) ?
O1 Cs1 O1 151_456 54_466 79.9(3) ?
Cs1 Cs2 Cs1 2_665 . 93.54(8) ?
Cs1 Cs2 Cs1 130_565 2_665 62.02(5) ?
Cs1 Cs2 Cs1 130_565 . 62.02(5) ?
Cl1 Cs2 Cs1 . 2_665 46.77(4) ?
Cl1 Cs2 Cs1 . 130_565 46.77(4) ?
Cl1 Cs2 Cs1 . . 46.77(4) ?
O1 Cs2 Cs1 . 2_665 101.85(18) ?
O1 Cs2 Cs1 . 130_565 42.05(13) ?
O1 Cs2 Cs1 100_655 . 101.84(18) ?
O1 Cs2 Cs1 2_665 . 101.84(18) ?
O1 Cs2 Cs1 . . 42.05(13) ?
O1 Cs2 Cs1 100_655 130_565 42.05(13) ?
O1 Cs2 Cs1 99_565 . 42.05(12) ?
O1 Cs2 Cs1 99_565 130_565 101.85(18) ?
O1 Cs2 Cs1 2_665 130_565 101.85(18) ?
O1 Cs2 Cs1 100_655 2_665 42.05(12) ?
O1 Cs2 Cs1 2_665 2_665 42.05(13) ?
O1 Cs2 Cs1 99_565 2_665 101.85(18) ?
O1 Cs2 Cl1 99_565 . 66.9(2) ?
O1 Cs2 Cl1 2_665 . 66.9(2) ?
O1 Cs2 Cl1 . . 66.9(2) ?
O1 Cs2 Cl1 100_655 . 66.9(2) ?
O1 Cs2 O1 . 100_655 81.15(15) ?
O1 Cs2 O1 100_655 2_665 81.15(15) ?
O1 Cs2 O1 . 2_665 133.8(4) ?
O1 Cs2 O1 . 99_565 81.15(15) ?
O1 Cs2 O1 100_655 99_565 133.8(4) ?
O1 Cs2 O1 99_565 2_665 81.15(15) ?
O1 Cs2 Cl3 100_655 2_665 67.7(4) ?
O1 Cs2 Cl3 100_655 105_666 139.38(7) ?
O1 Cs2 Cl3 2_665 . 139.38(7) ?
O1 Cs2 Cl3 99_565 2_665 139.38(6) ?
O1 Cs2 Cl3 2_665 105_666 67.7(4) ?
O1 Cs2 Cl3 . 10_656 67.7(4) ?
O1 Cs2 Cl3 . 105_666 139.38(7) ?
O1 Cs2 Cl3 100_655 10_656 67.7(4) ?
O1 Cs2 Cl3 99_565 105_666 67.7(4) ?
O1 Cs2 Cl3 . 2_665 139.38(7) ?
O1 Cs2 Cl3 2_665 2_665 67.7(4) ?
O1 Cs2 Cl3 99_565 . 67.7(4) ?
O1 Cs2 Cl3 99_565 10_656 139.38(7) ?
O1 Cs2 Cl3 . . 67.7(4) ?
O1 Cs2 Cl3 100_655 . 139.38(7) ?
O1 Cs2 Cl3 2_665 10_656 139.38(7) ?
Cl3 Cs2 Cs1 . 2_665 165.7(5) ?
Cl3 Cs2 Cs1 2_665 . 165.7(5) ?
Cl3 Cs2 Cs1 . . 72.2(5) ?
Cl3 Cs2 Cs1 105_666 2_665 109.4(3) ?
Cl3 Cs2 Cs1 2_665 130_565 109.4(3) ?
Cl3 Cs2 Cs1 10_656 2_665 109.4(3) ?
Cl3 Cs2 Cs1 10_656 . 109.4(3) ?
Cl3 Cs2 Cs1 2_665 2_665 72.2(5) ?
Cl3 Cs2 Cs1 10_656 130_565 72.2(5) ?
Cl3 Cs2 Cs1 . 130_565 109.4(3) ?
Cl3 Cs2 Cs1 105_666 130_565 165.7(5) ?
Cl3 Cs2 Cs1 105_666 . 109.4(3) ?
Cl3 Cs2 Cl1 . . 119.0(5) ?
Cl3 Cs2 Cl1 10_656 . 119.0(5) ?
Cl3 Cs2 Cl1 105_666 . 119.0(5) ?
Cl3 Cs2 Cl1 2_665 . 119.0(5) ?
Cl3 Cs2 Cl3 10_656 2_665 76.4(4) ?
Cl3 Cs2 Cl3 . 10_656 76.4(4) ?
Cl3 Cs2 Cl3 . 105_666 76.4(4) ?
Cl3 Cs2 Cl3 105_666 2_665 76.4(4) ?
Cl3 Cs2 Cl3 . 2_665 122.1(10) ?
Cl3 Cs2 Cl3 105_666 10_656 122.1(10) ?
O4 P1 O4 28_566 74_565 109.471(3) ?
O4 P1 O4 . 74_565 109.4710(10) ?
O4 P1 O4 74_565 51_556 109.471(2) ?
O4 P1 O4 . 51_556 109.5 ?
O4 P1 O4 28_566 51_556 109.5 ?
O4 P1 O4 . 28_566 109.471(6) ?
Cs1 Cl2 Cs1 145_566 . 180.0 ?
Tl1 Cl1 Cs1 . 130_565 103.99(18) ?
Tl1 Cl1 Cs1 . . 103.99(18) ?
Tl1 Cl1 Cs1 . 2_665 103.99(18) ?
Tl1 Cl1 Cs1 . 33_545 103.99(18) ?
Tl1 Cl1 Cs2 . . 180.0 ?
Cs1 Cl1 Cs1 33_545 130_565 152.0(4) ?
Cs1 Cl1 Cs1 130_565 2_665 86.65(8) ?
Cs1 Cl1 Cs1 . 130_565 86.65(8) ?
Cs1 Cl1 Cs1 . 33_545 86.65(8) ?
Cs1 Cl1 Cs1 . 2_665 152.0(4) ?
Cs1 Cl1 Cs1 33_545 2_665 86.65(8) ?
Cs1 Cl1 Cs2 . . 76.01(18) ?
Cs1 Cl1 Cs2 2_665 . 76.01(18) ?
Cs1 Cl1 Cs2 33_545 . 76.01(18) ?
Cs1 Cl1 Cs2 130_565 . 76.01(18) ?
W1 O2 W1 . 36_665 150.0(5) ?
W1 O2 Cs1 . 130_565 101.0(3) ?
W1 O2 Cs1 36_665 130_565 101.0(3) ?
W1 O3 W1 7_665 . 119.7(4) ?
W1 O1 Cs1 . 130_565 105.9(3) ?
W1 O1 Cs1 . . 105.9(3) ?
W1 O1 Cs2 . . 144.6(5) ?
Cs1 O1 Cs1 130_565 . 99.7(3) ?
Cs2 O1 Cs1 . . 96.6(2) ?
Cs2 O1 Cs1 . 130_565 96.6(2) ?
W1 O4 W1 . 10_656 91.4(4) ?
W1 O4 W1 7_665 10_656 91.4(4) ?
W1 O4 W1 . 7_665 91.4(4) ?
P1 O4 W1 . 10_656 124.3(3) ?
P1 O4 W1 . 7_665 124.3(3) ?
P1 O4 W1 . . 124.3(3) ?
Cs2 Cl3 Cs2 101_666 . 147.9(10) ?
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
W1 Cs1 . 4.0425(8) ?
W1 Cs1 130_565 4.0425(8) ?
W1 O2 54_466 1.918(2) ?
W1 O2 . 1.918(2) ?
W1 O3 . 1.942(4) ?
W1 O3 10_656 1.942(4) ?
W1 O1 . 1.713(10) ?
W1 O4 . 2.347(8) ?
Tl1 Cl1 149_666 2.613(12) ?
Tl1 Cl1 53_455 2.613(12) ?
Tl1 Cl1 129_666 2.613(12) ?
Tl1 Cl1 . 2.613(12) ?
Tl1 Cl1 33_545 2.613(12) ?
Tl1 Cl1 97_667 2.613(12) ?
Cs1 Cl2 . 3.2081(18) ?
Cs1 Cl1 53_455 3.587(3) ?
Cs1 Cl1 . 3.587(3) ?
Cs1 O2 151_456 3.211(9) ?
Cs1 O2 54_466 3.211(9) ?
Cs1 O1 . 3.221(7) ?
Cs1 O1 54_466 3.221(7) ?
Cs1 O1 99_565 3.221(7) ?
Cs1 O1 151_456 3.221(7) ?
Cs2 Cl1 . 4.139(12) ?
Cs2 O1 99_565 3.179(10) ?
Cs2 O1 . 3.179(10) ?
Cs2 O1 100_655 3.179(10) ?
Cs2 O1 2_665 3.179(10) ?
Cs2 Cl3 105_666 3.492(9) ?
Cs2 Cl3 . 3.492(9) ?
Cs2 Cl3 2_665 3.492(9) ?
Cs2 Cl3 10_656 3.492(9) ?
P1 O4 . 1.633(14) ?
P1 O4 74_565 1.633(14) ?
P1 O4 51_556 1.633(14) ?
P1 O4 28_566 1.633(14) ?
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
Cs1 W1 O1 Cs1 . . . 130_565 -105.3(5) ?
Cs1 W1 O1 Cs1 130_565 . . . 105.3(5) ?
Cs1 W1 O1 Cs2 130_565 . . . -127.4(2) ?
Cs1 W1 O1 Cs2 . . . . 127.4(2) ?
O2 W1 O1 Cs1 . . . 130_565 -8.2(4) ?
O2 W1 O1 Cs1 . . . . 97.1(3) ?
O2 W1 O1 Cs1 54_466 . . 130_565 -97.1(3) ?
O2 W1 O1 Cs1 54_466 . . . 8.2(4) ?
O2 W1 O1 Cs2 54_466 . . . 135.5(2) ?
O2 W1 O1 Cs2 . . . . -135.5(2) ?
O3 W1 O1 Cs1 10_656 . . . -172.1(3) ?
O3 W1 O1 Cs1 . . . 130_565 172.1(3) ?
O3 W1 O1 Cs1 10_656 . . 130_565 82.6(4) ?
O3 W1 O1 Cs1 . . . . -82.6(4) ?
O3 W1 O1 Cs2 10_656 . . . -44.8(3) ?
O3 W1 O1 Cs2 . . . . 44.8(3) ?
O4 P1 O4 W1 28_566 . . 7_665 180.000000 ?
O4 P1 O4 W1 51_556 . . . -60.0000(10) ?
O4 P1 O4 W1 51_556 . . 7_665 60.000000 ?
O4 P1 O4 W1 74_565 . . 7_665 -60.0000(10) ?
O4 P1 O4 W1 28_566 . . 10_656 -60.0000(10) ?
O4 P1 O4 W1 74_565 . . . 180.000000 ?
O4 P1 O4 W1 74_565 . . 10_656 60.0000(10) ?
O4 P1 O4 W1 51_556 . . 10_656 180.0000(10) ?
O4 P1 O4 W1 28_566 . . . 60.000(2) ?
