# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1887628'
loop_
_audit_author_name
_audit_author_address
'Zongfei Yang'
;?W'f?f??fb
China
;
_audit_update_record             
;
2018-12-28 deposited with the CCDC.	2019-08-12 downloaded from the CCDC.
;
_audit_creation_date             2018-03-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs4 Nb6 O36 P2 Se2, 2(O)'
_chemical_formula_sum            'Cs4 Nb6 O38 P2 Se2'
_chemical_formula_weight         1916.96
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.118(2)
_cell_length_b                   10.424(3)
_cell_length_c                   11.089(3)
_cell_angle_alpha                94.043(4)
_cell_angle_beta                 103.437(4)
_cell_angle_gamma                117.660(4)
_cell_volume                     985.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1627
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.351
_shelx_estimated_absorpt_T_min   0.216
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2652
_reflns_number_total             3464
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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)'
_refine_diff_density_max         3.027
_refine_diff_density_min         -3.279
_refine_diff_density_rms         0.376
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.078
_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
_refine_special_details          ?
_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
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
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) . ?

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
_geom_angle_publ_flag
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) . . ?

_shelx_SHELXL_version_number     2018/1
_olex2_submission_special_instructions 'No special instructions were received'
