#------------------------------------------------------------------------------
#$Date: 2019-05-22 03:18:52 +0300 (Wed, 22 May 2019) $
#$Revision: 215362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/35/7123506.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_7123506
loop_
_publ_author_name
'Mao, Fei Fei'
'Hu, Chun-Li'
'Chen, Jin'
'Tang, Ruling'
'Wu, BaoLin'
'Mao, Jiang-Gao'
_publ_section_title
;
 (H3O)HCs2Nb(IO3)9 and SrNbO(IO3)5: A Facile Synthetic Method of Using
 Hydrofluoric Acid as Solubilizer
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02774B
_journal_year                    2019
_chemical_formula_sum            'Cs2 H4 I9 Nb O28'
_chemical_formula_weight         1952.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-05-17 deposited with the CCDC.    2019-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.469(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.5917(7)
_cell_length_b                   7.9965(4)
_cell_length_c                   14.3252(8)
_cell_measurement_reflns_used    5338
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2390
_cell_measurement_theta_min      3.8540
_cell_volume                     1426.67(14)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'DIAMOND 3.0'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10736
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         3.374
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.781
_exptl_absorpt_correction_T_max  0.151
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   gaussian
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.2024
_exptl_crystal_size_mid          0.1555
_exptl_crystal_size_min          0.0329
_refine_diff_density_max         2.683
_refine_diff_density_min         -1.662
_refine_diff_density_rms         0.316
_refine_ls_abs_structure_details
;
 Flack x determined using 1543 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0380
_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)+(0.0359P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0850
_reflns_Friedel_coverage         0.596
_reflns_Friedel_fraction_full    0.708
_reflns_Friedel_fraction_max     0.691
_reflns_number_gt                4497
_reflns_number_total             4814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02774b2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'NO' changed to 'no' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (2
times).

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1426.67(13)
_cod_database_code               7123506
_shelx_shelxl_version_number     2018/3
_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+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_adp
Cs1 Cs 0.42984(11) 0.03788(18) 0.91296(9) 0.0341(3) Uani 1 1 d .
Cs2 Cs 0.56599(11) 0.00096(17) 0.59707(9) 0.0314(3) Uani 1 1 d .
Nb1 Nb 0.49977(14) 0.5016(2) 0.74577(10) 0.0121(3) Uani 1 1 d .
I1 I 0.71700(9) 0.54763(15) 0.60288(7) 0.0132(2) Uani 1 1 d .
I2 I 0.73861(9) 0.29550(14) 0.86374(7) 0.0127(2) Uani 1 1 d .
I3 I 0.71197(9) 0.79456(14) 0.85922(8) 0.0149(3) Uani 1 1 d .
I4 I 0.26970(9) 0.71605(14) 0.60916(7) 0.0139(3) Uani 1 1 d .
I5 I 0.28394(9) 0.54692(15) 0.88881(7) 0.0136(2) Uani 1 1 d .
I6 I 0.27997(9) 0.21156(14) 0.66000(7) 0.0128(2) Uani 1 1 d .
I7 I 0.01667(9) 0.95778(15) 0.48801(8) 0.0157(3) Uani 1 1 d .
I8 I 0.04790(9) 0.16620(15) 0.75753(7) 0.0172(3) Uani 1 1 d .
I9 I 0.01699(9) -0.43986(16) 1.01028(7) 0.0156(3) Uani 1 1 d .
O1 O 0.6480(10) 0.6643(16) 0.5043(7) 0.020(3) Uani 1 1 d .
O2 O 0.7536(11) 0.7143(16) 0.6852(8) 0.024(3) Uani 1 1 d .
O3 O 0.5868(9) 0.4815(15) 0.6456(7) 0.016(3) Uani 1 1 d U
O4 O 0.7814(11) 0.3244(17) 0.7506(8) 0.024(3) Uani 1 1 d .
O5 O 0.7692(12) 0.4968(15) 0.9165(9) 0.028(3) Uani 1 1 d .
O6 O 0.5938(9) 0.3347(15) 0.8259(8) 0.019(3) Uani 1 1 d .
O7 O 0.6711(12) 0.9921(16) 0.8075(9) 0.030(4) Uani 1 1 d .
O8 O 0.5867(9) 0.6834(17) 0.8047(7) 0.018(3) Uani 1 1 d .
O9 O 0.6668(12) 0.8195(16) 0.9706(8) 0.027(3) Uani 1 1 d .
O10 O 0.4059(10) 0.6647(15) 0.6807(8) 0.018(3) Uani 1 1 d .
O11 O 0.3284(11) 0.7840(17) 0.5108(8) 0.024(3) Uani 1 1 d .
O12 O 0.2381(12) 0.5056(15) 0.5760(9) 0.031(4) Uani 1 1 d .
O13 O 0.4185(9) 0.4945(14) 0.8534(7) 0.015(3) Uani 1 1 d U
O14 O 0.3376(11) 0.6962(16) 0.9761(8) 0.025(3) Uani 1 1 d .
O15 O 0.2333(10) 0.6806(17) 0.7929(8) 0.023(3) Uani 1 1 d .
O16 O 0.4144(9) 0.3163(14) 0.6835(7) 0.015(3) Uani 1 1 d .
O17 O 0.3352(11) 0.0110(14) 0.6911(8) 0.020(3) Uani 1 1 d .
O18 O 0.2391(10) 0.2750(16) 0.7723(8) 0.020(3) Uani 1 1 d .
O19 O 0.0917(10) 0.7680(16) 0.5210(8) 0.021(3) Uani 1 1 d .
O20 O -0.0200(11) 0.9169(17) 0.3624(8) 0.029(3) Uani 1 1 d .
O21 O 0.1243(10) 1.1049(16) 0.4788(8) 0.022(3) Uani 1 1 d .
O22 O 0.1059(10) 0.0690(16) 0.6634(7) 0.020(3) Uani 1 1 d .
O23 O 0.0895(11) 0.0124(16) 0.8467(8) 0.026(3) Uani 1 1 d .
O24 O -0.0915(12) 0.0875(17) 0.7129(8) 0.032(4) Uani 1 1 d .
O25 O 0.0589(10) -0.2663(16) 1.0896(8) 0.022(3) Uani 1 1 d .
O26 O 0.0994(10) -0.6065(17) 1.0654(9) 0.027(3) Uani 1 1 d .
O27 O 0.0975(11) -0.3836(18) 0.9214(8) 0.032(3) Uani 1 1 d .
O1H O -0.0166(11) -0.2796(18) 0.7253(10) 0.035(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
O9 Cs1 O14 106.2(4) 2_647 1_545
O9 Cs1 O17 116.9(3) 2_647 .
O14 Cs1 O17 97.3(3) 1_545 .
O9 Cs1 O14 81.9(3) 2_647 2_647
O14 Cs1 O14 121.5(3) 1_545 2_647
O17 Cs1 O14 131.2(3) . 2_647
O9 Cs1 O9 128.5(2) 2_647 1_545
O14 Cs1 O9 80.5(3) 1_545 1_545
O17 Cs1 O9 112.5(3) . 1_545
O14 Cs1 O9 54.3(3) 2_647 1_545
O9 Cs1 O18 68.2(3) 2_647 .
O14 Cs1 O18 112.8(3) 1_545 .
O17 Cs1 O18 48.8(3) . .
O14 Cs1 O18 123.3(3) 2_647 .
O9 Cs1 O18 156.5(3) 1_545 .
O9 Cs1 O6 89.9(3) 2_647 .
O14 Cs1 O6 162.4(3) 1_545 .
O17 Cs1 O6 81.1(3) . .
O14 Cs1 O6 52.7(3) 2_647 .
O9 Cs1 O6 83.9(3) 1_545 .
O18 Cs1 O6 79.4(3) . .
O9 Cs1 O7 135.2(3) 2_647 1_545
O14 Cs1 O7 113.6(3) 1_545 1_545
O17 Cs1 O7 78.0(3) . 1_545
O14 Cs1 O7 60.5(3) 2_647 1_545
O9 Cs1 O7 45.3(3) 1_545 1_545
O18 Cs1 O7 111.5(3) . 1_545
O6 Cs1 O7 48.8(3) . 1_545
O9 Cs1 O13 76.8(3) 2_647 2_647
O14 Cs1 O13 79.5(3) 1_545 2_647
O17 Cs1 O13 166.2(3) . 2_647
O14 Cs1 O13 45.2(3) 2_647 2_647
O9 Cs1 O13 53.9(3) 1_545 2_647
O18 Cs1 O13 144.8(3) . 2_647
O6 Cs1 O13 97.8(3) . 2_647
O7 Cs1 O13 90.9(3) 1_545 2_647
O9 Cs1 O13 54.5(3) 2_647 .
O14 Cs1 O13 155.0(3) 1_545 .
O17 Cs1 O13 81.1(3) . .
O14 Cs1 O13 75.1(3) 2_647 .
O9 Cs1 O13 123.4(3) 1_545 .
O18 Cs1 O13 48.3(3) . .
O6 Cs1 O13 42.4(3) . .
O7 Cs1 O13 90.6(3) 1_545 .
O13 Cs1 O13 107.5(3) 2_647 .
O9 Cs1 O5 51.1(3) 2_647 2_647
O14 Cs1 O5 55.2(3) 1_545 2_647
O17 Cs1 O5 116.6(3) . 2_647
O14 Cs1 O5 110.0(3) 2_647 2_647
O9 Cs1 O5 115.8(3) 1_545 2_647
O18 Cs1 O5 87.4(3) . 2_647
O6 Cs1 O5 140.9(3) . 2_647
O7 Cs1 O5 161.1(3) 1_545 2_647
O13 Cs1 O5 72.7(3) 2_647 2_647
O13 Cs1 O5 103.1(3) . 2_647
O9 Cs1 I6 93.6(2) 2_647 .
O14 Cs1 I6 114.1(2) 1_545 .
O17 Cs1 I6 24.9(2) . .
O14 Cs1 I6 123.2(2) 2_647 .
O9 Cs1 I6 131.0(2) 1_545 .
O18 Cs1 I6 26.6(2) . .
O6 Cs1 I6 70.84(18) . .
O7 Cs1 I6 88.30(19) 1_545 .
O13 Cs1 I6 165.38(19) 2_647 .
O13 Cs1 I6 57.88(15) . .
O5 Cs1 I6 109.98(18) 2_647 .
O7 Cs2 O11 110.0(3) 1_545 2_646
O7 Cs2 O1 132.0(3) 1_545 2_646
O11 Cs2 O1 82.5(3) 2_646 2_646
O7 Cs2 O1 105.2(3) 1_545 1_545
O11 Cs2 O1 102.3(3) 2_646 1_545
O1 Cs2 O1 117.3(2) 2_646 1_545
O7 Cs2 O17 83.3(3) 1_545 .
O11 Cs2 O17 129.0(3) 2_646 .
O1 Cs2 O17 56.4(3) 2_646 .
O1 Cs2 O17 121.9(3) 1_545 .
O7 Cs2 O2 56.7(3) 1_545 1_545
O11 Cs2 O2 110.3(3) 2_646 1_545
O1 Cs2 O2 162.1(3) 2_646 1_545
O1 Cs2 O2 49.1(3) 1_545 1_545
O17 Cs2 O2 117.4(3) . 1_545
O7 Cs2 O16 81.4(3) 1_545 .
O11 Cs2 O16 87.0(3) 2_646 .
O1 Cs2 O16 52.4(3) 2_646 .
O1 Cs2 O16 165.6(3) 1_545 .
O17 Cs2 O16 45.2(3) . .
O2 Cs2 O16 137.8(3) 1_545 .
O7 Cs2 O11 123.2(3) 1_545 1_545
O11 Cs2 O11 125.54(19) 2_646 1_545
O1 Cs2 O11 54.4(3) 2_646 1_545
O1 Cs2 O11 75.6(3) 1_545 1_545
O17 Cs2 O11 54.2(3) . 1_545
O2 Cs2 O11 107.8(3) 1_545 1_545
O16 Cs2 O11 90.0(3) . 1_545
O7 Cs2 O10 80.9(3) 1_545 1_545
O11 Cs2 O10 168.9(3) 2_646 1_545
O1 Cs2 O10 88.9(3) 2_646 1_545
O1 Cs2 O10 75.4(3) 1_545 1_545
O17 Cs2 O10 48.7(3) . 1_545
O2 Cs2 O10 76.7(3) 1_545 1_545
O16 Cs2 O10 93.3(3) . 1_545
O11 Cs2 O10 43.4(3) 1_545 1_545
O7 Cs2 O3 173.1(3) 1_545 2_646
O11 Cs2 O3 76.6(3) 2_646 2_646
O1 Cs2 O3 45.4(3) 2_646 2_646
O1 Cs2 O3 74.6(3) 1_545 2_646
O17 Cs2 O3 91.0(3) . 2_646
O2 Cs2 O3 123.7(3) 1_545 2_646
O16 Cs2 O3 97.3(3) . 2_646
O11 Cs2 O3 49.9(3) 1_545 2_646
O10 Cs2 O3 92.4(3) 1_545 2_646
O7 Cs2 O12 114.4(4) 1_545 2_646
O11 Cs2 O12 45.6(3) 2_646 2_646
O1 Cs2 O12 107.0(3) 2_646 2_646
O1 Cs2 O12 57.0(3) 1_545 2_646
O17 Cs2 O12 162.2(3) . 2_646
O2 Cs2 O12 76.3(3) 1_545 2_646
O16 Cs2 O12 132.4(3) . 2_646
O11 Cs2 O12 112.4(3) 1_545 2_646
O10 Cs2 O12 132.1(3) 1_545 2_646
O3 Cs2 O12 71.5(3) 2_646 2_646
O7 Cs2 I1 80.2(2) 1_545 1_545
O11 Cs2 I1 114.8(2) 2_646 1_545
O1 Cs2 I1 137.8(2) 2_646 1_545
O1 Cs2 I1 25.28(18) 1_545 1_545
O17 Cs2 I1 115.95(19) . 1_545
O2 Cs2 I1 25.67(19) 1_545 1_545
O16 Cs2 I1 155.29(19) . 1_545
O11 Cs2 I1 86.5(2) 1_545 1_545
O10 Cs2 I1 67.6(2) 1_545 1_545
O3 Cs2 I1 99.02(18) 2_646 1_545
O12 Cs2 I1 70.89(19) 2_646 1_545
O10 Nb1 O3 94.1(5) . .
O10 Nb1 O8 88.2(5) . .
O3 Nb1 O8 92.3(5) . .
O10 Nb1 O16 92.1(5) . .
O3 Nb1 O16 86.1(5) . .
O8 Nb1 O16 178.4(5) . .
O10 Nb1 O13 92.6(5) . .
O3 Nb1 O13 172.8(5) . .
O8 Nb1 O13 90.3(5) . .
O16 Nb1 O13 91.2(5) . .
O10 Nb1 O6 174.6(5) . .
O3 Nb1 O6 91.0(5) . .
O8 Nb1 O6 90.1(5) . .
O16 Nb1 O6 89.7(5) . .
O13 Nb1 O6 82.3(5) . .
O10 Nb1 Cs1 131.1(4) . .
O3 Nb1 Cs1 119.6(4) . .
O8 Nb1 Cs1 121.4(3) . .
O16 Nb1 Cs1 59.4(3) . .
O13 Nb1 Cs1 53.5(3) . .
O6 Nb1 Cs1 46.3(4) . .
O2 I1 O1 100.2(6) . .
O2 I1 O3 98.3(6) . .
O1 I1 O3 93.3(5) . .
O2 I1 Cs2 55.1(4) . 1_565
O1 I1 Cs2 50.0(4) . 1_565
O3 I1 Cs2 80.4(4) . 1_565
O2 I1 Cs2 128.1(4) . 2_656
O1 I1 Cs2 42.1(4) . 2_656
O3 I1 Cs2 61.1(3) . 2_656
Cs2 I1 Cs2 73.90(3) 1_565 2_656
O5 I2 O4 101.0(7) . .
O5 I2 O6 96.4(6) . .
O4 I2 O6 97.3(6) . .
O9 I3 O7 99.3(7) . .
O9 I3 O8 93.8(6) . .
O7 I3 O8 94.2(6) . .
O9 I3 Cs1 52.9(4) . 1_565
O7 I3 Cs1 58.0(5) . 1_565
O8 I3 Cs1 67.4(4) . 1_565
O9 I3 Cs2 126.3(4) . 1_565
O7 I3 Cs2 39.9(4) . 1_565
O8 I3 Cs2 65.8(4) . 1_565
Cs1 I3 Cs2 73.55(3) 1_565 1_565
O9 I3 Cs1 34.8(4) . 2_657
O7 I3 Cs1 126.2(5) . 2_657
O8 I3 Cs1 71.5(3) . 2_657
Cs1 I3 Cs1 68.84(2) 1_565 2_657
Cs2 I3 Cs1 131.12(4) 1_565 2_657
O11 I4 O12 100.4(7) . .
O11 I4 O10 92.6(6) . .
O12 I4 O10 95.0(6) . .
O11 I4 O19 89.7(5) . .
O12 I4 O19 82.6(5) . .
O10 I4 O19 176.9(5) . .
O11 I4 Cs2 42.4(4) . 2_656
O12 I4 Cs2 62.6(5) . 2_656
O10 I4 Cs2 78.1(4) . 2_656
O19 I4 Cs2 102.4(3) . 2_656
O11 I4 Cs2 49.7(4) . 1_565
O12 I4 Cs2 129.6(5) . 1_565
O10 I4 Cs2 55.4(4) . 1_565
O19 I4 Cs2 127.7(3) . 1_565
Cs2 I4 Cs2 71.15(2) 2_656 1_565
O15 I5 O14 101.2(6) . .
O15 I5 O13 99.2(5) . .
O14 I5 O13 94.3(6) . .
O15 I5 Cs1 134.2(5) . 2_657
O14 I5 Cs1 49.3(4) . 2_657
O13 I5 Cs1 57.9(3) . 2_657
O15 I5 Cs1 67.5(5) . 1_565
O14 I5 Cs1 39.3(4) . 1_565
O13 I5 Cs1 80.5(4) . 1_565
Cs1 I5 Cs1 69.73(3) 2_657 1_565
O15 I5 Cs1 134.7(4) . .
O14 I5 Cs1 116.5(4) . .
O13 I5 Cs1 56.1(4) . .
Cs1 I5 Cs1 68.48(3) 2_657 .
Cs1 I5 Cs1 131.07(4) 1_565 .
O17 I6 O18 100.3(6) . .
O17 I6 O16 92.8(6) . .
O18 I6 O16 94.7(5) . .
O17 I6 O22 83.9(5) . .
O18 I6 O22 75.3(5) . .
O16 I6 O22 168.6(4) . .
O17 I6 Cs1 50.0(4) . .
O18 I6 Cs1 57.8(4) . .
O16 I6 Cs1 72.8(3) . .
O22 I6 Cs1 96.9(2) . .
O17 I6 Cs2 51.3(4) . .
O18 I6 Cs2 131.4(4) . .
O16 I6 Cs2 55.7(4) . .
O22 I6 Cs2 127.6(3) . .
Cs1 I6 Cs2 75.78(3) . .
O19 I7 O21 101.3(6) . .
O19 I7 O20 98.8(5) . .
O21 I7 O20 97.3(6) . .
O23 I8 O22 97.4(6) . .
O23 I8 O24 99.9(6) . .
O22 I8 O24 93.5(6) . .
O27 I9 O26 98.5(6) . .
O27 I9 O25 96.3(6) . .
O26 I9 O25 101.3(5) . .
I1 O1 Cs2 115.3(6) . 2_656
I1 O1 Cs2 104.7(5) . 1_565
Cs2 O1 Cs2 103.4(3) 2_656 1_565
I1 O2 Cs2 99.2(5) . 1_565
I1 O3 Nb1 145.3(6) . .
I1 O3 Cs2 92.2(4) . 2_656
Nb1 O3 Cs2 114.7(4) . 2_656
I2 O5 Cs1 103.3(6) . 2_657
I2 O6 Nb1 138.3(7) . .
I2 O6 Cs1 112.9(5) . .
Nb1 O6 Cs1 108.9(4) . .
I3 O7 Cs2 118.5(5) . 1_565
I3 O7 Cs1 97.2(6) . 1_565
Cs2 O7 Cs1 98.0(4) 1_565 1_565
I3 O8 Nb1 157.3(8) . .
I3 O9 Cs1 126.4(6) . 2_657
I3 O9 Cs1 102.8(5) . 1_565
Cs1 O9 Cs1 95.8(4) 2_657 1_565
Nb1 O10 I4 148.5(7) . .
Nb1 O10 Cs2 109.3(5) . 1_565
I4 O10 Cs2 99.2(4) . 1_565
I4 O11 Cs2 115.3(6) . 2_656
I4 O11 Cs2 107.7(5) . 1_565
Cs2 O11 Cs2 97.4(4) 2_656 1_565
I4 O12 Cs2 92.5(6) . 2_656
I5 O13 Nb1 142.6(6) . .
I5 O13 Cs1 95.9(4) . 2_657
Nb1 O13 Cs1 117.2(4) . 2_657
I5 O13 Cs1 99.3(4) . .
Nb1 O13 Cs1 101.5(4) . .
Cs1 O13 Cs1 83.4(2) 2_657 .
I5 O14 Cs1 119.7(5) . 1_565
I5 O14 Cs1 107.0(5) . 2_657
Cs1 O14 Cs1 97.4(4) 1_565 2_657
I6 O16 Nb1 146.9(7) . .
I6 O16 Cs2 98.0(4) . .
Nb1 O16 Cs2 114.4(5) . .
I6 O17 Cs1 105.1(5) . .
I6 O17 Cs2 104.4(5) . .
Cs1 O17 Cs2 100.3(3) . .
I6 O18 Cs1 95.7(5) . .
I7 O19 I4 132.9(6) . .
I8 O22 I6 105.9(5) . .
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
Cs1 O9 3.152(13) 2_647 ?
Cs1 O14 3.153(14) 1_545 ?
Cs1 O17 3.233(11) . ?
Cs1 O14 3.367(13) 2_647 ?
Cs1 O9 3.451(14) 1_545 ?
Cs1 O18 3.464(12) . ?
Cs1 O6 3.494(13) . ?
Cs1 O7 3.606(16) 1_545 ?
Cs1 O13 3.618(10) 2_647 ?
Cs1 O13 3.748(12) . ?
Cs1 O5 3.763(16) 2_647 ?
Cs1 I6 4.0752(16) . no
Cs2 O7 3.109(12) 1_545 ?
Cs2 O11 3.144(14) 2_646 ?
Cs2 O1 3.150(12) 2_646 ?
Cs2 O1 3.238(13) 1_545 ?
Cs2 O17 3.380(14) . ?
Cs2 O2 3.399(13) 1_545 ?
Cs2 O16 3.497(12) . ?
Cs2 O11 3.521(14) 1_545 ?
Cs2 O10 3.666(12) 1_545 ?
Cs2 O3 3.720(11) 2_646 ?
Cs2 O12 3.746(16) 2_646 ?
Cs2 I1 4.0886(18) 1_545 no
Nb1 O10 1.908(11) . ?
Nb1 O3 1.936(12) . ?
Nb1 O8 1.936(12) . ?
Nb1 O16 1.966(11) . ?
Nb1 O13 1.972(12) . ?
Nb1 O6 2.025(11) . ?
I1 O2 1.794(12) . ?
I1 O1 1.805(10) . ?
I1 O3 1.908(12) . ?
I2 O5 1.796(12) . ?
I2 O4 1.796(12) . ?
I2 O6 1.851(12) . ?
I3 O9 1.782(12) . ?
I3 O7 1.788(12) . ?
I3 O8 1.878(11) . ?
I4 O11 1.770(12) . ?
I4 O12 1.778(12) . ?
I4 O10 1.909(11) . ?
I4 O19 2.441(11) . ?
I5 O15 1.783(11) . ?
I5 O14 1.788(11) . ?
I5 O13 1.886(12) . ?
I6 O17 1.779(11) . ?
I6 O18 1.832(12) . ?
I6 O16 1.874(12) . ?
I6 O22 2.477(13) . ?
I7 O19 1.813(12) . ?
I7 O21 1.814(12) . ?
I7 O20 1.820(12) . ?
I8 O23 1.795(11) . ?
I8 O22 1.801(12) . ?
I8 O24 1.885(14) . ?
I9 O27 1.797(13) . ?
I9 O26 1.798(12) . ?
I9 O25 1.822(12) . ?
