#------------------------------------------------------------------------------
#$Date: 2019-11-08 01:27:53 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224508 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/08/7700862.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_7700862
loop_
_publ_author_name
'Yang, Zongfei'
'Mu, Qiushui'
'Liang, Zhijie'
'Ma, Pengtao'
'Niu, Jingyang'
'Wang, Jingping'
_publ_section_title
;
 A novel peroxopolyoxoniobate incorporating mixed heteroatoms:
 [P₂Se₂Nb₆(O₂)₆O₂₂]⁸⁻ .
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13135
_journal_page_last               13138
_journal_paper_doi               10.1039/c9dt02860a
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'Cs4 Nb6 O36 P2 Se2, 2(O)'
_chemical_formula_sum            'Cs4 Nb6 O38 P2 Se2'
_chemical_formula_weight         1916.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-12-28 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.043(4)
_cell_angle_beta                 103.437(4)
_cell_angle_gamma                117.660(4)
_cell_formula_units_Z            1
_cell_length_a                   10.118(2)
_cell_length_b                   10.424(3)
_cell_length_c                   11.089(3)
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.33
_cell_volume                     985.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2018 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4839
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.096
_diffrn_reflns_theta_max         25.096
_diffrn_reflns_theta_min         1.930
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.362
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0765 before and 0.0364 after correction.
The Ratio of minimum to maximum transmission is 0.5872.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.027
_refine_diff_density_min         -3.279
_refine_diff_density_rms         0.376
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3464
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0731
_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)+(0.1158P)²+29.0881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2177
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2652
_reflns_number_total             3464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9dt02860a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7700862.cif.'
_cod_original_cell_volume        985.8(4)
_cod_database_code               7700862
_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_max   0.351
_shelx_estimated_absorpt_t_min   0.216
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1W) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
;
_shelx_shelxl_version_number     2018/1
_olex2_submission_special_instructions 'No special instructions were received'
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_adp
Nb1 Nb 0.64426(15) 0.36128(15) 0.62319(12) 0.0194(3) Uani 1 1 d .
Nb2 Nb 0.63260(15) 0.48870(15) 0.31239(12) 0.0211(4) Uani 1 1 d .
Nb3 Nb 0.25474(16) 0.30801(15) 0.21774(12) 0.0240(4) Uani 1 1 d .
Se1 Se 0.42950(19) 0.60144(19) 0.09019(15) 0.0299(4) Uani 1 1 d .
Cs1 Cs -0.0472(2) -0.15804(18) 0.18844(14) 0.0807(6) Uani 1 1 d .
Cs2 Cs 0.8991(2) 0.2675(2) 0.42023(17) 0.0791(6) Uani 1 1 d .
P1 P 0.2517(4) 0.1866(4) 0.4967(4) 0.0230(8) Uani 1 1 d .
O1 O 0.4495(18) 0.2952(18) 0.2158(18) 0.073(5) Uani 1 1 d U
O2 O 0.7241(19) 0.3939(19) 0.2283(16) 0.062(4) Uani 1 1 d .
O3 O 0.8403(17) 0.5472(19) 0.2965(19) 0.074(5) Uani 1 1 d .
O4 O 0.1462(16) 0.1229(15) 0.0940(12) 0.046(3) Uani 1 1 d .
O5 O 0.0376(15) 0.1777(14) 0.1122(12) 0.047(3) Uani 1 1 d .
O6 O 0.6571(14) 0.1797(13) 0.5917(13) 0.039(3) Uani 1 1 d .
O7 O 0.2133(16) 0.2080(14) 0.3607(11) 0.045(3) Uani 1 1 d .
O8 O 0.8118(14) 0.3127(14) 0.6627(12) 0.038(3) Uani 1 1 d .
O9 O 0.5911(12) 0.5937(13) 0.1616(10) 0.029(2) Uani 1 1 d .
O10 O 0.2363(12) 0.2969(11) 0.5792(11) 0.029(2) Uani 1 1 d .
O11 O 0.1337(12) 0.0297(12) 0.5003(12) 0.034(3) Uani 1 1 d .
O12 O 0.2866(14) 0.4274(13) 0.0765(11) 0.035(3) Uani 1 1 d .
O13 O 0.4114(12) 0.2043(12) 0.5374(11) 0.032(3) Uani 1 1 d .
O14 O 0.4045(14) 0.6949(13) 0.2059(10) 0.030(2) Uani 1 1 d .
O15 O 0.6675(13) 0.4222(12) 0.4706(10) 0.028(2) Uani 1 1 d .
O16 O 0.1630(11) 0.4358(12) 0.2704(10) 0.029(2) Uani 1 1 d .
O17 O 0.4404(10) 0.4967(10) 0.3373(8) 0.0159(19) Uani 1 1 d .
O1W O 0.5773(17) 0.0580(11) 0.3095(11) 0.042(3) Uani 1 1 d U
O2W O -0.0680(19) 0.422(2) 0.0864(14) 0.065(5) 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
Cs Cs -0.3680 2.1192 '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'
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'
Se Se -0.0929 2.2259 '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
Nb3 Nb1 Cs2 126.33(5) 2_666 .
O6 Nb1 Nb3 155.6(4) . 2_666
O6 Nb1 Cs2 50.3(4) . .
O6 Nb1 O13 78.4(5) . .
O6 Nb1 O14 88.3(5) . 2_666
O6 Nb1 O16 122.8(5) . 2_666
O6 Nb1 O17 161.0(5) . 2_666
O8 Nb1 Nb3 113.2(4) . 2_666
O8 Nb1 Cs2 44.2(4) . .
O8 Nb1 O6 45.0(5) . .
O8 Nb1 O13 123.3(5) . .
O8 Nb1 O14 89.7(5) . 2_666
O8 Nb1 O16 77.9(5) . 2_666
O8 Nb1 O17 148.8(5) . 2_666
O13 Nb1 Nb3 121.0(3) . 2_666
O13 Nb1 Cs2 106.4(3) . .
O13 Nb1 O14 84.6(5) . 2_666
O13 Nb1 O16 157.7(4) . 2_666
O13 Nb1 O17 85.4(4) . 2_666
O14 Nb1 Nb3 79.8(3) 2_666 2_666
O14 Nb1 Cs2 131.3(3) 2_666 .
O15 Nb1 Nb3 95.5(3) . 2_666
O15 Nb1 Cs2 57.0(3) . .
O15 Nb1 O6 98.6(5) . .
O15 Nb1 O8 98.6(5) . .
O15 Nb1 O13 92.0(5) . .
O15 Nb1 O14 171.6(4) . 2_666
O15 Nb1 O16 91.4(5) . 2_666
O15 Nb1 O17 91.7(4) . 2_666
O16 Nb1 Nb3 36.7(3) 2_666 2_666
O16 Nb1 Cs2 94.0(3) 2_666 .
O16 Nb1 O14 88.8(5) 2_666 2_666
O17 Nb1 Nb3 36.1(3) 2_666 2_666
O17 Nb1 Cs2 146.2(3) 2_666 .
O17 Nb1 O14 80.4(4) 2_666 2_666
O17 Nb1 O16 72.5(4) 2_666 2_666
Nb3 Nb2 Cs1 130.71(5) . 1_665
Nb3 Nb2 Cs2 157.54(5) . 2_766
Nb3 Nb2 Cs2 121.27(6) . .
Cs1 Nb2 Cs2 65.88(4) 1_665 2_766
Cs1 Nb2 Cs2 99.87(5) 1_665 .
Cs2 Nb2 Cs2 59.85(6) . 2_766
O1 Nb2 Nb3 37.3(4) . .
O1 Nb2 Cs1 130.8(6) . 1_665
O1 Nb2 Cs2 148.7(5) . 2_766
O1 Nb2 Cs2 89.3(5) . .
O1 Nb2 O9 91.0(7) . .
O1 Nb2 O10 160.7(5) . 2_666
O1 Nb2 O17 74.9(5) . .
O2 Nb2 Nb3 112.7(5) . .
O2 Nb2 Cs1 78.1(5) . 1_665
O2 Nb2 Cs2 43.3(5) . .
O2 Nb2 Cs2 83.6(5) . 2_766
O2 Nb2 O1 76.4(6) . .
O2 Nb2 O9 94.8(6) . .
O2 Nb2 O10 122.6(6) . 2_666
O2 Nb2 O17 150.8(6) . .
O3 Nb2 Nb3 154.6(5) . .
O3 Nb2 Cs1 46.0(6) . 1_665
O3 Nb2 Cs2 46.8(6) . 2_766
O3 Nb2 Cs2 53.9(6) . .
O3 Nb2 O1 120.5(6) . .
O3 Nb2 O2 44.4(7) . .
O3 Nb2 O9 89.8(7) . .
O3 Nb2 O10 78.3(6) . 2_666
O3 Nb2 O17 162.2(6) . .
O9 Nb2 Nb3 80.4(3) . .
O9 Nb2 Cs1 50.4(3) . 1_665
O9 Nb2 Cs2 114.8(3) . 2_766
O9 Nb2 Cs2 136.5(3) . .
O10 Nb2 Nb3 123.4(3) 2_666 .
O10 Nb2 Cs1 57.7(3) 2_666 1_665
O10 Nb2 Cs2 107.0(3) 2_666 .
O10 Nb2 Cs2 47.4(3) 2_666 2_766
O10 Nb2 O9 84.2(5) 2_666 .
O15 Nb2 Nb3 99.0(3) . .
O15 Nb2 Cs1 128.7(3) . 1_665
O15 Nb2 Cs2 53.2(3) . .
O15 Nb2 Cs2 62.8(3) . 2_766
O15 Nb2 O1 95.3(7) . .
O15 Nb2 O2 95.9(6) . .
O15 Nb2 O3 95.1(7) . .
O15 Nb2 O9 168.6(4) . .
O15 Nb2 O10 86.7(5) . 2_666
O15 Nb2 O17 91.8(4) . .
O17 Nb2 Nb3 38.1(3) . .
O17 Nb2 Cs1 117.9(3) . 1_665
O17 Nb2 Cs2 124.6(3) . 2_766
O17 Nb2 Cs2 140.5(3) . .
O17 Nb2 O9 80.7(4) . .
O17 Nb2 O10 85.8(4) . 2_666
Nb1 Nb3 Cs1 124.53(5) 2_666 2
Nb1 Nb3 Cs1 141.57(5) 2_666 .
Nb1 Nb3 Cs2 69.74(4) 2_666 1_455
Nb2 Nb3 Nb1 74.16(4) . 2_666
Nb2 Nb3 Cs1 114.81(5) . 2
Nb2 Nb3 Cs1 127.32(5) . .
Nb2 Nb3 Cs2 131.28(5) . 1_455
Cs1 Nb3 Cs1 78.91(4) . 2
Cs1 Nb3 Cs2 112.36(5) 2 1_455
Cs1 Nb3 Cs2 73.13(5) . 1_455
O1 Nb3 Nb1 110.3(4) . 2_666
O1 Nb3 Nb2 36.1(4) . .
O1 Nb3 Cs1 96.4(5) . .
O1 Nb3 Cs1 93.4(5) . 2
O1 Nb3 Cs2 149.0(6) . 1_455
O1 Nb3 O12 88.8(7) . .
O1 Nb3 O16 147.6(5) . .
O1 Nb3 O17 74.1(5) . .
O4 Nb3 Nb1 162.8(4) . 2_666
O4 Nb3 Nb2 119.4(4) . .
O4 Nb3 Cs1 42.0(4) . 2
O4 Nb3 Cs1 40.2(4) . .
O4 Nb3 Cs2 103.5(4) . 1_455
O4 Nb3 O1 83.8(6) . .
O4 Nb3 O5 45.1(6) . .
O4 Nb3 O7 93.3(6) . .
O4 Nb3 O12 91.0(5) . .
O4 Nb3 O16 127.5(5) . .
O4 Nb3 O17 157.8(5) . .
O5 Nb3 Nb1 119.3(4) . 2_666
O5 Nb3 Nb2 161.8(4) . .
O5 Nb3 Cs1 50.5(4) . .
O5 Nb3 Cs1 48.2(4) . 2
O5 Nb3 Cs2 66.9(4) . 1_455
O5 Nb3 O1 128.7(6) . .
O5 Nb3 O7 91.2(6) . .
O5 Nb3 O12 87.9(5) . .
O5 Nb3 O16 82.5(5) . .
O5 Nb3 O17 156.3(5) . .
O7 Nb3 Nb1 94.5(4) . 2_666
O7 Nb3 Nb2 100.1(4) . .
O7 Nb3 Cs1 132.4(4) . 2
O7 Nb3 Cs1 53.9(4) . .
O7 Nb3 Cs2 52.7(4) . 1_455
O7 Nb3 O1 97.2(7) . .
O7 Nb3 O12 172.9(6) . .
O7 Nb3 O16 89.6(5) . .
O7 Nb3 O17 91.9(4) . .
O12 Nb3 Nb1 79.8(3) . 2_666
O12 Nb3 Nb2 82.5(3) . .
O12 Nb3 Cs1 50.4(3) . 2
O12 Nb3 Cs1 129.3(3) . .
O12 Nb3 Cs2 120.7(4) . 1_455
O12 Nb3 O16 83.3(5) . .
O16 Nb3 Nb1 37.4(3) . 2_666
O16 Nb3 Nb2 111.5(3) . .
O16 Nb3 Cs1 105.2(3) . 2
O16 Nb3 Cs1 112.8(3) . .
O16 Nb3 Cs2 42.6(3) . 1_455
O17 Nb3 Nb1 37.0(2) . 2_666
O17 Nb3 Nb2 38.4(2) . .
O17 Nb3 Cs1 143.7(3) . .
O17 Nb3 Cs1 135.5(3) . 2
O17 Nb3 Cs2 96.8(3) . 1_455
O17 Nb3 O12 86.1(4) . .
O17 Nb3 O16 74.1(4) . .
O9 Se1 O14 104.5(5) . .
O12 Se1 O9 102.0(6) . .
O12 Se1 O14 101.3(6) . .
O3 Cs1 P1 106.2(3) 1_445 .
O3 Cs1 O5 118.4(4) 1_445 2
O3 Cs1 O5 168.1(4) 1_445 .
O3 Cs1 O7 127.4(4) 1_445 .
O3 Cs1 O8 52.3(3) 1_445 2_656
O3 Cs1 O9 53.0(3) 1_445 1_445
O3 Cs1 O10 44.0(3) 1_445 2_556
O3 Cs1 O11 86.4(4) 1_445 .
O3 Cs1 O12 77.1(4) 1_445 2
O4 Cs1 P1 125.3(3) 2 .
O4 Cs1 P1 70.7(2) . .
O4 Cs1 O3 164.0(4) . 1_445
O4 Cs1 O3 128.4(4) 2 1_445
O4 Cs1 O4 57.3(4) . 2
O4 Cs1 O5 57.7(3) 2 .
O4 Cs1 O5 58.9(3) . 2
O4 Cs1 O5 26.0(4) . .
O4 Cs1 O5 26.4(4) 2 2
O4 Cs1 O7 50.5(3) . .
O4 Cs1 O7 104.2(3) 2 .
O4 Cs1 O8 131.5(3) 2 2_656
O4 Cs1 O8 112.0(3) . 2_656
O4 Cs1 O9 91.2(3) 2 1_445
O4 Cs1 O9 141.9(3) . 1_445
O4 Cs1 O10 136.9(3) 2 2_556
O4 Cs1 O10 145.3(3) . 2_556
O4 Cs1 O11 144.4(3) 2 .
O4 Cs1 O11 91.5(3) . .
O4 Cs1 O12 51.4(3) 2 2
O4 Cs1 O12 106.0(3) . 2
O5 Cs1 P1 128.1(2) 2 .
O5 Cs1 P1 68.3(2) . .
O5 Cs1 O5 71.7(4) 2 .
O5 Cs1 O7 47.8(3) . .
O5 Cs1 O7 109.2(3) 2 .
O5 Cs1 O8 105.2(3) 2 2_656
O5 Cs1 O8 134.0(3) . 2_656
O5 Cs1 O10 151.1(3) 2 2_556
O5 Cs1 O10 124.1(3) . 2_556
O5 Cs1 O11 148.0(3) 2 .
O5 Cs1 O11 86.7(3) . .
O5 Cs1 O12 48.8(3) 2 2
O7 Cs1 P1 21.1(2) . .
O7 Cs1 O8 95.7(3) . 2_656
O7 Cs1 O10 97.8(3) . 2_556
O8 Cs1 P1 81.3(2) 2_656 .
O9 Cs1 P1 125.2(2) 1_445 .
O9 Cs1 O5 120.6(3) 1_445 .
O9 Cs1 O5 103.2(3) 1_445 2
O9 Cs1 O7 135.1(3) 1_445 .
O9 Cs1 O8 105.0(3) 1_445 2_656
O9 Cs1 O10 48.6(3) 1_445 2_556
O9 Cs1 O11 108.1(3) 1_445 .
O9 Cs1 O12 57.1(3) 1_445 2
O10 Cs1 P1 80.41(18) 2_556 .
O10 Cs1 O8 81.2(3) 2_556 2_656
O11 Cs1 P1 20.75(18) . .
O11 Cs1 O7 41.4(3) . .
O11 Cs1 O8 72.9(3) . 2_656
O11 Cs1 O10 60.8(2) . 2_556
O12 Cs1 P1 176.7(2) 2 .
O12 Cs1 O5 108.5(3) 2 .
O12 Cs1 O7 155.6(3) 2 .
O12 Cs1 O8 100.5(3) 2 2_656
O12 Cs1 O10 102.6(3) 2 2_556
O12 Cs1 O11 162.6(3) 2 .
O2 Cs2 P1 143.8(3) . 1_655
O2 Cs2 O3 24.6(4) . .
O2 Cs2 O3 125.9(4) . 2_766
O2 Cs2 O6 95.0(3) . .
O2 Cs2 O7 121.8(3) . 1_655
O2 Cs2 O10 147.4(4) . 1_655
O2 Cs2 O15 50.8(3) . .
O2 Cs2 O16 79.3(3) . 1_655
O3 Cs2 P1 134.5(2) . 1_655
O3 Cs2 P1 66.7(3) 2_766 1_655
O3 Cs2 O3 102.1(5) 2_766 .
O3 Cs2 O7 83.8(3) 2_766 1_655
O3 Cs2 O7 118.6(3) . 1_655
O3 Cs2 O15 91.2(3) 2_766 .
O6 Cs2 P1 121.2(2) . 1_655
O6 Cs2 O3 81.4(3) . 2_766
O6 Cs2 O3 98.7(3) . .
O6 Cs2 O7 142.0(3) . 1_655
O6 Cs2 O10 111.1(3) . 1_655
O6 Cs2 O15 50.6(3) . .
O6 Cs2 O16 166.7(3) . 1_655
O7 Cs2 P1 22.69(19) 1_655 1_655
O8 Cs2 P1 110.7(2) . 1_655
O8 Cs2 O2 102.4(3) . .
O8 Cs2 O3 94.6(4) . .
O8 Cs2 O3 55.9(3) . 2_766
O8 Cs2 O6 27.0(3) . .
O8 Cs2 O7 133.1(3) . 1_655
O8 Cs2 O10 93.6(3) . 1_655
O8 Cs2 O11 84.4(3) . 2_656
O8 Cs2 O15 51.6(3) . .
O8 Cs2 O16 142.4(3) . 1_655
O10 Cs2 P1 21.7(2) 1_655 1_655
O10 Cs2 O3 127.1(3) 1_655 .
O10 Cs2 O3 45.0(3) 1_655 2_766
O10 Cs2 O7 40.4(3) 1_655 1_655
O10 Cs2 O15 136.2(3) 1_655 .
O10 Cs2 O16 71.0(3) 1_655 1_655
O11 Cs2 P1 57.4(2) 2_656 1_655
O11 Cs2 O2 142.7(4) 2_656 .
O11 Cs2 O3 88.5(4) 2_656 2_766
O11 Cs2 O3 166.6(3) 2_656 .
O11 Cs2 O6 74.5(3) 2_656 .
O11 Cs2 O7 70.3(3) 2_656 1_655
O11 Cs2 O10 66.3(3) 2_656 1_655
O11 Cs2 O15 124.4(3) 2_656 .
O11 Cs2 O16 117.2(3) 2_656 1_655
O15 Cs2 P1 157.87(19) . 1_655
O15 Cs2 O3 48.1(3) . .
O15 Cs2 O7 164.5(3) . 1_655
O16 Cs2 P1 65.69(19) 1_655 1_655
O16 Cs2 O3 92.2(3) 1_655 2_766
O16 Cs2 O3 71.1(3) 1_655 .
O16 Cs2 O7 47.5(3) 1_655 1_655
O16 Cs2 O15 118.4(3) 1_655 .
O1W Cs2 P1 127.0(3) . 1_655
O1W Cs2 O2 68.2(4) . .
O1W Cs2 O3 90.6(3) . .
O1W Cs2 O3 140.4(4) . 2_766
O1W Cs2 O6 59.5(3) . .
O1W Cs2 O7 122.6(3) . 1_655
O1W Cs2 O8 86.1(3) . .
O1W Cs2 O10 142.0(3) . 1_655
O1W Cs2 O11 75.9(3) . 2_656
O1W Cs2 O15 69.7(3) . .
O1W Cs2 O16 127.3(3) . 1_655
Cs2 P1 Cs1 81.39(9) 1_455 .
O7 P1 Cs1 56.4(5) . .
O7 P1 Cs2 69.1(6) . 1_455
O10 P1 Cs1 135.0(4) . .
O10 P1 Cs2 54.5(4) . 1_455
O10 P1 O7 107.8(7) . .
O10 P1 O11 109.9(6) . .
O11 P1 Cs1 53.4(5) . .
O11 P1 Cs2 87.1(4) . 1_455
O11 P1 O7 108.1(7) . .
O13 P1 Cs1 112.7(5) . .
O13 P1 Cs2 163.1(5) . 1_455
O13 P1 O7 110.1(8) . .
O13 P1 O10 112.3(6) . .
O13 P1 O11 108.5(6) . .
Nb2 O1 Nb3 106.6(6) . .
Nb2 O2 Cs2 111.8(7) . .
O3 O2 Nb2 67.7(8) . .
O3 O2 Cs2 90.9(11) . .
Nb2 O3 Cs1 107.7(7) . 1_665
Nb2 O3 Cs2 99.7(7) . .
Nb2 O3 Cs2 107.9(7) . 2_766
Cs1 O3 Cs2 91.2(4) 1_665 2_766
Cs1 O3 Cs2 152.5(5) 1_665 .
Cs2 O3 Cs2 77.9(5) 2_766 .
O2 O3 Nb2 67.9(8) . .
O2 O3 Cs1 128.5(13) . 1_665
O2 O3 Cs2 140.0(13) . 2_766
O2 O3 Cs2 64.5(10) . .
Nb3 O4 Cs1 113.7(6) . 2
Nb3 O4 Cs1 115.9(6) . .
Cs1 O4 Cs1 122.7(4) . 2
O5 O4 Nb3 68.2(7) . .
O5 O4 Cs1 89.1(8) . .
O5 O4 Cs1 84.0(8) . 2
Nb3 O5 Cs1 105.9(5) . 2
Nb3 O5 Cs1 103.2(5) . .
Cs1 O5 Cs1 108.3(4) 2 .
O4 O5 Nb3 66.7(7) . .
O4 O5 Cs1 69.6(7) . 2
O4 O5 Cs1 64.9(7) . .
Nb1 O6 Cs2 102.3(5) . .
O8 O6 Nb1 66.8(6) . .
O8 O6 Cs2 69.3(6) . .
Nb3 O7 Cs1 99.1(4) . .
Nb3 O7 Cs2 102.1(5) . 1_455
Cs1 O7 Cs2 93.8(3) . 1_455
P1 O7 Nb3 155.4(9) . .
P1 O7 Cs1 102.5(6) . .
P1 O7 Cs2 88.2(6) . 1_455
Nb1 O8 Cs1 159.6(5) . 2_656
Nb1 O8 Cs2 109.6(5) . .
Cs2 O8 Cs1 87.4(3) . 2_656
O6 O8 Nb1 68.2(6) . .
O6 O8 Cs1 104.1(7) . 2_656
O6 O8 Cs2 83.7(7) . .
Nb2 O9 Cs1 99.7(4) . 1_665
Se1 O9 Nb2 130.0(6) . .
Se1 O9 Cs1 126.1(5) . 1_665
Nb2 O10 Cs1 92.7(4) 2_666 2_556
Nb2 O10 Cs2 105.1(4) 2_666 1_455
Cs2 O10 Cs1 85.1(2) 1_455 2_556
P1 O10 Nb2 141.1(7) . 2_666
P1 O10 Cs1 115.4(5) . 2_556
P1 O10 Cs2 103.8(5) . 1_455
Cs2 O11 Cs1 89.2(3) 2_656 .
P1 O11 Cs1 105.9(6) . .
P1 O11 Cs2 143.6(6) . 2_656
Nb3 O12 Cs1 101.8(4) . 2
Se1 O12 Nb3 126.9(6) . .
Se1 O12 Cs1 129.4(5) . 2
P1 O13 Nb1 142.2(7) . .
Se1 O14 Nb1 130.3(6) . 2_666
Nb1 O15 Nb2 161.9(6) . .
Nb1 O15 Cs2 96.4(4) . .
Nb2 O15 Cs2 100.5(4) . .
Nb1 O16 Cs2 114.2(4) 2_666 1_455
Nb3 O16 Nb1 105.9(4) . 2_666
Nb3 O16 Cs2 112.6(4) . 1_455
Nb2 O17 Nb1 144.2(5) . 2_666
Nb3 O17 Nb1 106.9(4) . 2_666
Nb3 O17 Nb2 103.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nb1 Nb3 3.328(2) 2_666
Nb1 Cs2 4.171(2) .
Nb1 O6 1.969(12) .
Nb1 O8 1.951(11) .
Nb1 O13 2.072(11) .
Nb1 O14 2.122(10) 2_666
Nb1 O15 1.876(10) .
Nb1 O16 2.102(11) 2_666
Nb1 O17 2.092(9) 2_666
Nb2 Nb3 3.231(2) .
Nb2 Cs1 4.202(2) 1_665
Nb2 Cs2 4.322(2) .
Nb2 Cs2 4.351(3) 2_766
Nb2 O1 1.988(15) .
Nb2 O2 1.955(14) .
Nb2 O3 1.953(14) .
Nb2 O9 2.129(10) .
Nb2 O10 2.080(11) 2_666
Nb2 O15 1.948(10) .
Nb2 O17 2.065(9) .
Nb3 Cs1 4.325(2) 2
Nb3 Cs1 4.310(2) .
Nb3 Cs2 4.544(2) 1_455
Nb3 O1 2.042(14) .
Nb3 O4 1.942(13) .
Nb3 O5 1.963(12) .
Nb3 O7 1.978(12) .
Nb3 O12 2.059(11) .
Nb3 O16 2.066(11) .
Nb3 O17 2.049(9) .
Se1 O9 1.684(10) .
Se1 O12 1.682(12) .
Se1 O14 1.692(10) .
Cs1 P1 4.137(4) .
Cs1 O3 3.17(2) 1_445
Cs1 O4 3.161(13) 2
Cs1 O4 3.093(14) .
Cs1 O5 3.415(14) .
Cs1 O5 3.353(14) 2
Cs1 O7 3.528(13) .
Cs1 O8 3.621(11) 2_656
Cs1 O9 3.282(11) 1_445
Cs1 O10 3.555(11) 2_556
Cs1 O11 3.452(13) .
Cs1 O12 3.406(12) 2
Cs2 P1 3.955(4) 1_655
Cs2 O2 3.196(17) .
Cs2 O3 3.335(19) 2_766
Cs2 O3 3.54(2) .
Cs2 O6 3.282(13) .
Cs2 O7 3.698(15) 1_655
Cs2 O8 3.089(12) .
Cs2 O10 3.317(11) 1_655
Cs2 O11 3.170(11) 2_656
Cs2 O15 3.521(11) .
Cs2 O16 3.330(11) 1_655
Cs2 O1W 2.835(14) .
P1 O7 1.527(12) .
P1 O10 1.506(11) .
P1 O11 1.523(11) .
P1 O13 1.490(11) .
O2 O3 1.48(2) .
O4 O5 1.50(2) .
O6 O8 1.500(18) .
