# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_njy1
_database_code_depnum_ccdc_archive 'CCDC 1540343'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-12-31
_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         '0.5(Cd2 Nb12 O80 P8), 7(O), 4(C H6 N3)'
_chemical_formula_sum            'C4 H38 Cd N12 Nb6 O47 P4'
_chemical_formula_weight         1800.20
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'
Nb Nb -2.0727 0.6215 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.1660(11)
_cell_length_b                   12.4814(6)
_cell_length_c                   19.9503(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.8700(10)
_cell_angle_gamma                90
_cell_volume                     5269.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.599
_exptl_absorpt_coefficient_mu    1.900
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0534 before and 0.0304 after correction.
The Ratio of minimum to maximum transmission is 0.8096.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.269
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13269
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.098
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_min         2.145
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4389
_reflns_number_total             4664
_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 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.645
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.063
_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)+(0.0399P)²+37.4306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0777
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: O4W(0.25) O5W(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.0000 1.0000 0.0000 0.02232(11) Uani 1 2 d S T P . .
Nb1 Nb 0.17975(2) 0.71540(3) 0.11176(2) 0.01397(10) Uani 1 1 d . . . . .
Nb2 Nb 0.30778(2) 0.92342(3) 0.05512(2) 0.01348(10) Uani 1 1 d . . . . .
Nb3 Nb 0.33486(2) 0.70142(3) 0.13770(2) 0.01478(10) Uani 1 1 d . . . . .
P1 P 0.15203(4) 0.93188(7) 0.01128(5) 0.0147(2) Uani 1 1 d . . . . .
P2 P 0.25755(5) 0.89030(8) 0.20757(5) 0.0171(2) Uani 1 1 d . . . . .
O1 O 0.26517(12) 0.78050(19) 0.08241(12) 0.0141(5) Uani 1 1 d . . . . .
O2 O 0.25114(12) 0.6237(2) 0.15570(13) 0.0199(6) Uani 1 1 d . . . . .
O3 O 0.14774(13) 0.8918(2) -0.06243(13) 0.0237(6) Uani 1 1 d . . . . .
O4 O 0.10406(12) 1.0204(2) 0.01977(14) 0.0209(6) Uani 1 1 d . . . . .
O5 O 0.17728(12) 0.6276(2) 0.03405(13) 0.0193(6) Uani 1 1 d . . . . .
O6 O 0.32103(14) 1.0758(2) 0.03595(15) 0.0256(6) Uani 1 1 d . . . . .
O7 O 0.13678(12) 0.8365(2) 0.05676(14) 0.0212(6) Uani 1 1 d . . . . .
O8 O 0.21861(12) 0.9720(2) 0.02496(14) 0.0212(6) Uani 1 1 d . . . . .
O9 O 0.38011(13) 1.0220(2) 0.05814(16) 0.0268(6) Uani 1 1 d . . . . .
O10 O 0.27893(13) 0.9659(2) 0.15126(13) 0.0203(6) Uani 1 1 d . . . . .
O11 O 0.30878(13) 0.8008(2) 0.21494(13) 0.0195(6) Uani 1 1 d . . . . .
O12 O 0.09118(14) 0.7039(3) 0.13907(16) 0.0295(7) Uani 1 1 d . . . . .
O13 O 0.36903(14) 0.6005(2) 0.20452(14) 0.0269(6) Uani 1 1 d . . . . .
O14 O 0.24903(14) 0.9476(2) 0.27301(13) 0.0250(6) Uani 1 1 d . . . . .
O15 O 0.41870(14) 0.6743(2) 0.17952(15) 0.0281(7) Uani 1 1 d . . . . .
O16 O -0.01654(15) 1.0079(3) 0.11432(16) 0.0359(8) Uani 1 1 d . . . . .
O17 O 0.19510(12) 0.8322(2) 0.18668(13) 0.0203(6) Uani 1 1 d . . . . .
O18 O 0.37693(13) 0.8285(2) 0.09633(15) 0.0260(6) Uani 1 1 d . . . . .
O19 O 0.13273(14) 0.6235(3) 0.17170(15) 0.0294(7) Uani 1 1 d . . . . .
O20 O 0.00922(15) 0.8147(3) 0.01437(19) 0.0379(8) Uani 1 1 d . . . . .
O1W O 0.50189(19) 0.8283(4) 0.0904(3) 0.0661(12) Uani 1 1 d . . . . .
O2W O 0.0380(2) 0.5300(5) 0.0570(3) 0.0860(17) Uani 1 1 d . . . . .
O3W O 0.0893(2) 0.9779(5) 0.1862(3) 0.095(2) Uani 1 1 d . . . . .
N1 N 0.1586(3) 0.2273(4) 0.0381(2) 0.0643(17) Uani 1 1 d . . . . .
H1A H 0.1602 0.2709 0.0048 0.077 Uiso 1 1 calc R . . . .
H1B H 0.1477 0.1617 0.0317 0.077 Uiso 1 1 calc R . . . .
N2 N 0.1894(3) 0.3604(4) 0.1091(2) 0.0738(19) Uani 1 1 d . . . . .
H2A H 0.1911 0.4046 0.0761 0.089 Uiso 1 1 calc R . . . .
H2B H 0.1986 0.3818 0.1490 0.089 Uiso 1 1 calc R . . . .
N3 N 0.1669(4) 0.1958(5) 0.1501(3) 0.086(2) Uani 1 1 d . . . . .
H3A H 0.1538 0.1313 0.1441 0.103 Uiso 1 1 calc R . . . .
H3B H 0.1763 0.2180 0.1899 0.103 Uiso 1 1 calc R . . . .
N4 N 0.9168(3) 0.7286(4) 0.1080(2) 0.0555(13) Uani 1 1 d . . . . .
H4A H 0.9432 0.7717 0.0897 0.067 Uiso 1 1 calc R . . . .
H4B H 0.9189 0.6610 0.1000 0.067 Uiso 1 1 calc R . . . .
N5 N 0.8318(3) 0.6997(4) 0.1767(3) 0.0638(16) Uani 1 1 d . . . . .
H5A H 0.8033 0.7243 0.2028 0.077 Uiso 1 1 calc R . . . .
H5B H 0.8338 0.6320 0.1687 0.077 Uiso 1 1 calc R . . . .
N6 N 0.8699(3) 0.8701(4) 0.1606(3) 0.0645(16) Uani 1 1 d . . . . .
H6A H 0.8963 0.9130 0.1422 0.077 Uiso 1 1 calc R . . . .
H6B H 0.8415 0.8948 0.1868 0.077 Uiso 1 1 calc R . . . .
C1 C 0.1727(3) 0.2607(5) 0.0985(3) 0.0549(16) Uani 1 1 d . . . . .
C2 C 0.8729(3) 0.7664(4) 0.1485(3) 0.0445(13) Uani 1 1 d . . . . .
O4W O 0.0000 0.6307(14) 0.2500 0.089(5) Uiso 0.5 2 d S T P . .
O5W O 0.0000 0.7437(18) 0.2500 0.117(6) Uiso 0.5 2 d S T P . .


_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
Cd1 O4 2.246(3) 5_575 ?
Cd1 O4 2.246(3) . ?
Cd1 O16 2.315(3) 5_575 ?
Cd1 O16 2.315(3) . ?
Cd1 O20 2.338(3) 5_575 ?
Cd1 O20 2.338(3) . ?
Nb1 Nb3 3.3204(5) . ?
Nb1 O1 2.075(2) . ?
Nb1 O2 2.079(3) . ?
Nb1 O5 1.898(3) . ?
Nb1 O7 2.070(3) . ?
Nb1 O12 1.965(3) . ?
Nb1 O17 2.110(3) . ?
Nb1 O19 1.942(3) . ?
Nb2 Nb3 3.2699(5) . ?
Nb2 O1 2.075(2) . ?
Nb2 O5 1.920(3) 7_565 ?
Nb2 O6 1.961(3) . ?
Nb2 O8 2.063(3) . ?
Nb2 O9 1.964(3) . ?
Nb2 O10 2.090(3) . ?
Nb2 O18 2.046(3) . ?
Nb3 O1 2.078(2) . ?
Nb3 O2 2.057(3) . ?
Nb3 O3 1.939(3) 7_565 ?
Nb3 O11 2.060(3) . ?
Nb3 O13 1.964(3) . ?
Nb3 O15 1.979(3) . ?
Nb3 O18 2.003(3) . ?
P1 O3 1.555(3) . ?
P1 O4 1.512(3) . ?
P1 O7 1.534(3) . ?
P1 O8 1.516(3) . ?
P2 O10 1.540(3) . ?
P2 O11 1.562(3) . ?
P2 O14 1.502(3) . ?
P2 O17 1.559(3) . ?
O3 Nb3 1.939(3) 7_565 ?
O5 Nb2 1.920(3) 7_565 ?
O6 O9 1.481(4) . ?
O12 O19 1.478(4) . ?
O13 O15 1.489(4) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.305(7) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.310(7) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.317(7) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C2 1.327(7) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C2 1.335(7) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C2 1.318(7) . ?
O4W O5W 1.41(3) . ?

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
O4 Cd1 O4 180.00(3) 5_575 . ?
O4 Cd1 O16 90.87(11) 5_575 . ?
O4 Cd1 O16 89.13(11) . . ?
O4 Cd1 O16 90.87(11) . 5_575 ?
O4 Cd1 O16 89.13(11) 5_575 5_575 ?
O4 Cd1 O20 90.62(10) 5_575 5_575 ?
O4 Cd1 O20 89.39(10) 5_575 . ?
O4 Cd1 O20 90.61(10) . . ?
O4 Cd1 O20 89.39(10) . 5_575 ?
O16 Cd1 O16 180.0 . 5_575 ?
O16 Cd1 O20 93.74(13) 5_575 . ?
O16 Cd1 O20 93.74(13) . 5_575 ?
O16 Cd1 O20 86.26(13) 5_575 5_575 ?
O16 Cd1 O20 86.26(13) . . ?
O20 Cd1 O20 180.0 5_575 . ?
O1 Nb1 Nb3 36.94(7) . . ?
O1 Nb1 O2 72.77(10) . . ?
O1 Nb1 O17 78.69(10) . . ?
O2 Nb1 Nb3 36.36(7) . . ?
O2 Nb1 O17 88.79(11) . . ?
O5 Nb1 Nb3 96.42(8) . . ?
O5 Nb1 O1 90.50(10) . . ?
O5 Nb1 O2 92.15(11) . . ?
O5 Nb1 O7 88.96(11) . . ?
O5 Nb1 O12 99.76(12) . . ?
O5 Nb1 O17 168.36(11) . . ?
O5 Nb1 O19 98.87(13) . . ?
O7 Nb1 Nb3 123.12(7) . . ?
O7 Nb1 O1 86.68(10) . . ?
O7 Nb1 O2 159.43(10) . . ?
O7 Nb1 O17 86.13(11) . . ?
O12 Nb1 Nb3 153.89(9) . . ?
O12 Nb1 O1 161.07(12) . . ?
O12 Nb1 O2 122.21(12) . . ?
O12 Nb1 O7 77.71(12) . . ?
O12 Nb1 O17 89.51(12) . . ?
O17 Nb1 Nb3 77.57(7) . . ?
O19 Nb1 Nb3 112.82(9) . . ?
O19 Nb1 O1 149.55(11) . . ?
O19 Nb1 O2 77.95(11) . . ?
O19 Nb1 O7 122.16(12) . . ?
O19 Nb1 O12 44.45(13) . . ?
O19 Nb1 O17 92.68(12) . . ?
O1 Nb2 Nb3 38.10(7) . . ?
O1 Nb2 O10 80.97(10) . . ?
O5 Nb2 Nb3 98.94(8) 7_565 . ?
O5 Nb2 O1 92.07(11) 7_565 . ?
O5 Nb2 O6 96.61(12) 7_565 . ?
O5 Nb2 O8 89.44(11) 7_565 . ?
O5 Nb2 O9 95.56(12) 7_565 . ?
O5 Nb2 O10 171.41(11) 7_565 . ?
O5 Nb2 O18 93.04(12) 7_565 . ?
O6 Nb2 Nb3 153.59(9) . . ?
O6 Nb2 O1 161.60(11) . . ?
O6 Nb2 O8 77.95(11) . . ?
O6 Nb2 O9 44.34(12) . . ?
O6 Nb2 O10 88.73(12) . . ?
O6 Nb2 O18 122.45(11) . . ?
O8 Nb2 Nb3 123.26(8) . . ?
O8 Nb2 O1 85.97(10) . . ?
O8 Nb2 O10 85.09(11) . . ?
O9 Nb2 Nb3 112.62(9) . . ?
O9 Nb2 O1 150.69(11) . . ?
O9 Nb2 O8 122.28(11) . . ?
O9 Nb2 O10 92.96(12) . . ?
O9 Nb2 O18 78.34(12) . . ?
O10 Nb2 Nb3 78.69(7) . . ?
O18 Nb2 Nb3 35.69(8) . . ?
O18 Nb2 O1 73.01(10) . . ?
O18 Nb2 O8 158.91(11) . . ?
O18 Nb2 O10 89.73(12) . . ?
Nb2 Nb3 Nb1 73.235(10) . . ?
O1 Nb3 Nb1 36.87(7) . . ?
O1 Nb3 Nb2 38.04(7) . . ?
O2 Nb3 Nb1 36.82(7) . . ?
O2 Nb3 Nb2 110.05(7) . . ?
O2 Nb3 O1 73.15(10) . . ?
O2 Nb3 O11 84.96(11) . . ?
O3 Nb3 Nb1 96.30(8) 7_565 . ?
O3 Nb3 Nb2 98.74(9) 7_565 . ?
O3 Nb3 O1 90.88(11) 7_565 . ?
O3 Nb3 O2 91.52(12) 7_565 . ?
O3 Nb3 O11 175.30(11) 7_565 . ?
O3 Nb3 O13 93.93(12) 7_565 . ?
O3 Nb3 O15 92.53(12) 7_565 . ?
O3 Nb3 O18 93.72(13) 7_565 . ?
O11 Nb3 Nb1 79.01(8) . . ?
O11 Nb3 Nb2 79.61(7) . . ?
O11 Nb3 O1 85.12(10) . . ?
O13 Nb3 Nb1 119.50(9) . . ?
O13 Nb3 Nb2 160.99(9) . . ?
O13 Nb3 O1 156.36(11) . . ?
O13 Nb3 O2 83.58(11) . . ?
O13 Nb3 O11 88.78(12) . . ?
O13 Nb3 O15 44.39(12) . . ?
O13 Nb3 O18 128.77(12) . . ?
O15 Nb3 Nb1 162.37(9) . . ?
O15 Nb3 Nb2 120.46(9) . . ?
O15 Nb3 O1 158.45(11) . . ?
O15 Nb3 O2 127.97(12) . . ?
O15 Nb3 O11 92.09(12) . . ?
O15 Nb3 O18 84.72(12) . . ?
O18 Nb3 Nb1 109.81(8) . . ?
O18 Nb3 Nb2 36.59(8) . . ?
O18 Nb3 O1 73.83(10) . . ?
O18 Nb3 O2 146.63(11) . . ?
O18 Nb3 O11 87.55(12) . . ?
O4 P1 O3 108.16(16) . . ?
O4 P1 O7 110.68(16) . . ?
O4 P1 O8 111.26(16) . . ?
O7 P1 O3 107.44(16) . . ?
O8 P1 O3 108.51(16) . . ?
O8 P1 O7 110.67(15) . . ?
O10 P2 O11 107.17(15) . . ?
O10 P2 O17 110.30(15) . . ?
O14 P2 O10 112.54(16) . . ?
O14 P2 O11 110.54(16) . . ?
O14 P2 O17 109.96(16) . . ?
O17 P2 O11 106.11(15) . . ?
Nb1 O1 Nb2 142.63(13) . . ?
Nb1 O1 Nb3 106.19(11) . . ?
Nb2 O1 Nb3 103.87(11) . . ?
Nb3 O2 Nb1 106.81(12) . . ?
P1 O3 Nb3 156.43(18) . 7_565 ?
P1 O4 Cd1 123.78(16) . . ?
Nb1 O5 Nb2 160.93(16) . 7_565 ?
O9 O6 Nb2 67.94(15) . . ?
P1 O7 Nb1 141.75(16) . . ?
P1 O8 Nb2 143.04(17) . . ?
O6 O9 Nb2 67.72(15) . . ?
P2 O10 Nb2 127.41(16) . . ?
P2 O11 Nb3 123.62(15) . . ?
O19 O12 Nb1 66.94(16) . . ?
O15 O13 Nb3 68.32(15) . . ?
O13 O15 Nb3 67.30(15) . . ?
P2 O17 Nb1 129.17(15) . . ?
Nb3 O18 Nb2 107.72(12) . . ?
O12 O19 Nb1 68.61(16) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
N1 C1 N2 120.6(5) . . ?
N1 C1 N3 120.2(6) . . ?
N2 C1 N3 119.1(5) . . ?
N4 C2 N5 120.1(5) . . ?
N6 C2 N4 119.8(5) . . ?
N6 C2 N5 120.1(5) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1540342'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2016-07-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Nb6 O36 P4, 6(C H6 N3), 4(O)'
_chemical_formula_sum            'C6 H44 N18 Nb6 O40 P4'
_chemical_formula_weight         1689.93
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1233(7)
_cell_length_b                   20.1260(12)
_cell_length_c                   12.3589(8)
_cell_angle_alpha                90
_cell_angle_beta                 115.7450(10)
_cell_angle_gamma                90
_cell_volume                     2492.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.665
_shelx_estimated_absorpt_T_min   0.498
_exptl_absorpt_coefficient_mu    1.587
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0681 before and 0.0357 after correction.
The Ratio of minimum to maximum transmission is 0.7254.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.252
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12357
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.093
_diffrn_reflns_theta_max         25.093
_diffrn_reflns_theta_min         2.024
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4232
_reflns_number_total             4416
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.640
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.206
_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)+(0.0233P)²+20.0975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.0978
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
2. Others
 Fixed Sof: O2W(0.75) O3W(0.25)
3.a X=CH2 refined with riding coordinates:
 N1(H1A,H1B), N2(H2A,H2B), N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B),
 N7(H7A,H7B), N8(H8A,H8B), N9(H9A,H9B)
;
_atom_sites_solution_hydrogens   geom
_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 0.16998(5) 0.63945(2) 0.60072(4) 0.01857(13) Uani 1 1 d . . . . .
Nb2 Nb 0.10959(5) 0.54803(2) 0.35915(4) 0.01735(13) Uani 1 1 d . . . . .
Nb3 Nb 0.15554(5) 0.38881(2) 0.53145(4) 0.01670(13) Uani 1 1 d . . . . .
P2 P 0.21775(15) 0.49661(7) 0.76319(12) 0.0192(3) Uani 1 1 d . . . . .
P1 P -0.00782(16) 0.69999(7) 0.33860(12) 0.0205(3) Uani 1 1 d . . . . .
O1 O -0.0033(4) 0.65898(19) 0.6131(3) 0.0214(8) Uani 1 1 d . . . . .
O2 O 0.2414(5) 0.7092(2) 0.7228(4) 0.0328(10) Uani 1 1 d . . . . .
O3 O 0.3410(4) 0.6856(2) 0.6790(4) 0.0350(10) Uani 1 1 d . . . . .
O4 O 0.2601(4) 0.5938(2) 0.5078(4) 0.0297(10) Uani 1 1 d . . . . .
O5 O 0.0270(4) 0.58073(17) 0.4726(3) 0.0154(7) Uani 1 1 d . . . . .
O6 O 0.1057(4) 0.71155(19) 0.4677(3) 0.0231(8) Uani 1 1 d . . . . .
O7 O 0.2185(4) 0.5696(2) 0.7203(4) 0.0270(9) Uani 1 1 d . . . . .
O8 O -0.0796(4) 0.5167(2) 0.2436(3) 0.0262(9) Uani 1 1 d . . . . .
O9 O 0.1347(5) 0.5269(2) 0.2151(4) 0.0313(10) Uani 1 1 d . . . . .
O10 O 0.2573(4) 0.5518(2) 0.3143(4) 0.0325(10) Uani 1 1 d . . . . .
O11 O 0.0374(4) 0.64158(19) 0.2830(3) 0.0225(8) Uani 1 1 d . . . . .
O12 O 0.1477(4) 0.46275(19) 0.4311(4) 0.0230(8) Uani 1 1 d . . . . .
O13 O 0.2552(4) 0.3288(2) 0.4777(4) 0.0324(10) Uani 1 1 d . . . . .
O14 O 0.3442(4) 0.3649(2) 0.5876(4) 0.0357(11) Uani 1 1 d . . . . .
O15 O 0.1339(4) 0.31946(19) 0.6452(3) 0.0240(9) Uani 1 1 d . . . . .
O16 O 0.2439(4) 0.4503(2) 0.6767(4) 0.0267(9) Uani 1 1 d . . . . .
O17 O -0.0361(5) 0.7615(2) 0.2630(4) 0.0304(10) Uani 1 1 d . . . . .
O18 O 0.3246(5) 0.4894(2) 0.8885(4) 0.0325(10) Uani 1 1 d . . . . .
N1 N 0.3419(8) 0.9322(3) 0.5810(6) 0.0545(19) Uani 1 1 d . . . . .
H1A H 0.3654 0.9553 0.6456 0.065 Uiso 1 1 calc R . . . .
H1B H 0.3415 0.9501 0.5176 0.065 Uiso 1 1 calc R . . . .
N2 N 0.3074(9) 0.8427(3) 0.6771(6) 0.062(2) Uani 1 1 d . . . . .
H2A H 0.3310 0.8662 0.7412 0.075 Uiso 1 1 calc R . . . .
H2B H 0.2844 0.8019 0.6769 0.075 Uiso 1 1 calc R . . . .
N3 N 0.2692(9) 0.8328(4) 0.4790(7) 0.071(2) Uani 1 1 d . . . . .
H3A H 0.2460 0.7920 0.4786 0.085 Uiso 1 1 calc R . . . .
H3B H 0.2685 0.8502 0.4151 0.085 Uiso 1 1 calc R . . . .
N4 N 0.8796(7) 0.5575(3) 0.9882(5) 0.0442(15) Uani 1 1 d . . . . .
H4A H 0.8485 0.5247 0.9393 0.053 Uiso 1 1 calc R . . . .
H4B H 0.8877 0.5543 1.0604 0.053 Uiso 1 1 calc R . . . .
N5 N 0.9573(9) 0.6643(3) 1.0260(6) 0.069(3) Uani 1 1 d . . . . .
H5A H 0.9766 0.7010 1.0015 0.083 Uiso 1 1 calc R . . . .
H5B H 0.9654 0.6611 1.0982 0.083 Uiso 1 1 calc R . . . .
N6 N 0.9024(12) 0.6171(4) 0.8434(7) 0.094(4) Uani 1 1 d . . . . .
H6A H 0.8712 0.5841 0.7950 0.113 Uiso 1 1 calc R . . . .
H6B H 0.9253 0.6530 0.8196 0.113 Uiso 1 1 calc R . . . .
N7 N 0.4685(8) 0.3920(4) 0.0747(8) 0.070(2) Uani 1 1 d . . . . .
H7A H 0.4584 0.4263 0.0300 0.084 Uiso 1 1 calc R . . . .
H7B H 0.5175 0.3946 0.1509 0.084 Uiso 1 1 calc R . . . .
N8 N 0.4288(11) 0.2842(4) 0.0975(10) 0.138(6) Uani 1 1 d . . . . .
H8A H 0.4794 0.2873 0.1732 0.165 Uiso 1 1 calc R . . . .
H8B H 0.3907 0.2470 0.0675 0.165 Uiso 1 1 calc R . . . .
N9 N 0.3341(13) 0.3313(6) -0.0892(9) 0.151(6) Uani 1 1 d . . . . .
H9A H 0.3230 0.3651 -0.1352 0.181 Uiso 1 1 calc R . . . .
H9B H 0.2959 0.2942 -0.1193 0.181 Uiso 1 1 calc R . . . .
C1 C 0.3063(8) 0.8693(4) 0.5791(7) 0.0440(18) Uani 1 1 d . . . . .
C2 C 0.9149(9) 0.6127(4) 0.9524(6) 0.047(2) Uani 1 1 d . . . . .
C3 C 0.4097(10) 0.3364(4) 0.0272(9) 0.076(3) Uani 1 1 d . . . . .
O1W O 0.4964(9) 0.4950(4) 0.2960(8) 0.097(3) Uiso 1 1 d . . . . .
O2W O 0.5150(11) 0.6103(6) 0.5517(10) 0.092(3) Uiso 0.75 1 d . . P . .
O3W O 0.338(2) 0.2101(10) 0.7906(18) 0.044(5) Uiso 0.25 1 d . . P . .


_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 Nb2 3.3178(7) . ?
Nb1 Nb3 3.3112(7) 3_566 ?
Nb1 O1 2.037(4) . ?
Nb1 O2 1.960(4) . ?
Nb1 O3 1.954(4) . ?
Nb1 O4 2.042(4) . ?
Nb1 O5 2.061(4) . ?
Nb1 O6 2.074(4) . ?
Nb1 O7 1.938(4) . ?
Nb2 O4 2.087(4) . ?
Nb2 O5 2.088(3) . ?
Nb2 O8 2.063(4) . ?
Nb2 O9 1.965(4) . ?
Nb2 O10 1.950(4) . ?
Nb2 O11 2.102(4) . ?
Nb2 O12 1.894(4) . ?
Nb3 Nb1 3.3113(7) 3_566 ?
Nb3 O1 2.087(4) 3_566 ?
Nb3 O5 2.101(4) 3_566 ?
Nb3 O12 1.915(4) . ?
Nb3 O13 1.941(4) . ?
Nb3 O14 1.963(4) . ?
Nb3 O15 2.068(4) . ?
Nb3 O16 2.046(4) . ?
P2 O7 1.564(4) . ?
P2 O8 1.526(4) 3_566 ?
P2 O16 1.539(4) . ?
P2 O18 1.494(4) . ?
P1 O6 1.563(4) . ?
P1 O11 1.552(4) . ?
P1 O15 1.551(4) 3_566 ?
P1 O17 1.500(4) . ?
O1 Nb3 2.087(4) 3_566 ?
O2 O3 1.506(6) . ?
O5 Nb3 2.101(4) 3_566 ?
O8 P2 1.526(4) 3_566 ?
O9 O10 1.471(6) . ?
O13 O14 1.478(6) . ?
O15 P1 1.551(4) 3_566 ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N1 C1 1.323(9) . ?
N2 H2A 0.8600 . ?
N2 H2B 0.8600 . ?
N2 C1 1.320(10) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N3 C1 1.341(10) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C2 1.316(9) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8600 . ?
N5 C2 1.325(10) . ?
N6 H6A 0.8600 . ?
N6 H6B 0.8600 . ?
N6 C2 1.295(9) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N7 C3 1.302(11) . ?
N8 H8A 0.8600 . ?
N8 H8B 0.8600 . ?
N8 C3 1.320(13) . ?
N9 H9A 0.8600 . ?
N9 H9B 0.8600 . ?
N9 C3 1.318(13) . ?

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 Nb2 73.158(16) 3_566 . ?
O1 Nb1 Nb2 110.25(11) . . ?
O1 Nb1 Nb3 37.10(11) . 3_566 ?
O1 Nb1 O4 147.24(16) . . ?
O1 Nb1 O5 74.25(14) . . ?
O1 Nb1 O6 84.99(16) . . ?
O2 Nb1 Nb2 161.17(14) . . ?
O2 Nb1 Nb3 119.57(14) . 3_566 ?
O2 Nb1 O1 83.34(17) . . ?
O2 Nb1 O4 128.46(18) . . ?
O2 Nb1 O5 157.26(17) . . ?
O2 Nb1 O6 89.65(17) . . ?
O3 Nb1 Nb2 118.85(14) . . ?
O3 Nb1 Nb3 161.18(14) . 3_566 ?
O3 Nb1 O1 128.34(18) . . ?
O3 Nb1 O2 45.26(19) . . ?
O3 Nb1 O4 83.24(18) . . ?
O3 Nb1 O5 156.02(17) . . ?
O3 Nb1 O6 89.21(18) . . ?
O4 Nb1 Nb2 37.00(12) . . ?
O4 Nb1 Nb3 110.14(12) . 3_566 ?
O4 Nb1 O5 73.35(15) . . ?
O4 Nb1 O6 87.33(17) . . ?
O5 Nb1 Nb2 37.19(10) . . ?
O5 Nb1 Nb3 37.70(10) . 3_566 ?
O5 Nb1 O6 84.64(14) . . ?
O6 Nb1 Nb2 79.00(11) . . ?
O6 Nb1 Nb3 78.60(11) . 3_566 ?
O7 Nb1 Nb2 99.48(12) . . ?
O7 Nb1 Nb3 97.73(13) . 3_566 ?
O7 Nb1 O1 92.40(17) . . ?
O7 Nb1 O2 92.68(18) . . ?
O7 Nb1 O3 94.48(19) . . ?
O7 Nb1 O4 93.47(18) . . ?
O7 Nb1 O5 92.11(16) . . ?
O7 Nb1 O6 176.29(17) . . ?
O4 Nb2 Nb1 36.06(11) . . ?
O4 Nb2 O5 71.86(15) . . ?
O4 Nb2 O11 90.18(17) . . ?
O5 Nb2 Nb1 36.62(10) . . ?
O5 Nb2 O11 79.90(14) . . ?
O8 Nb2 Nb1 122.65(12) . . ?
O8 Nb2 O4 158.69(16) . . ?
O8 Nb2 O5 86.97(15) . . ?
O8 Nb2 O11 83.56(16) . . ?
O9 Nb2 Nb1 151.94(13) . . ?
O9 Nb2 O4 121.18(17) . . ?
O9 Nb2 O5 162.47(17) . . ?
O9 Nb2 O8 79.07(17) . . ?
O9 Nb2 O11 87.99(17) . . ?
O10 Nb2 Nb1 111.57(13) . . ?
O10 Nb2 O4 77.29(17) . . ?
O10 Nb2 O5 148.09(17) . . ?
O10 Nb2 O8 123.19(17) . . ?
O10 Nb2 O9 44.12(18) . . ?
O10 Nb2 O11 92.42(18) . . ?
O11 Nb2 Nb1 78.17(10) . . ?
O12 Nb2 Nb1 99.42(12) . . ?
O12 Nb2 O4 93.24(18) . . ?
O12 Nb2 O5 92.55(15) . . ?
O12 Nb2 O8 90.04(17) . . ?
O12 Nb2 O9 97.95(18) . . ?
O12 Nb2 O10 97.17(18) . . ?
O12 Nb2 O11 170.31(16) . . ?
O1 Nb3 Nb1 36.08(11) 3_566 3_566 ?
O1 Nb3 O5 72.41(14) 3_566 3_566 ?
O5 Nb3 Nb1 36.86(10) 3_566 3_566 ?
O12 Nb3 Nb1 94.67(12) . 3_566 ?
O12 Nb3 O1 90.68(16) . 3_566 ?
O12 Nb3 O5 89.21(15) . 3_566 ?
O12 Nb3 O13 97.71(18) . . ?
O12 Nb3 O14 99.23(19) . . ?
O12 Nb3 O15 168.21(16) . . ?
O12 Nb3 O16 88.16(17) . . ?
O13 Nb3 Nb1 112.88(14) . 3_566 ?
O13 Nb3 O1 77.99(17) . 3_566 ?
O13 Nb3 O5 149.67(17) . 3_566 ?
O13 Nb3 O14 44.47(19) . . ?
O13 Nb3 O15 93.72(18) . . ?
O13 Nb3 O16 123.25(18) . . ?
O14 Nb3 Nb1 154.74(14) . 3_566 ?
O14 Nb3 O1 122.33(17) . 3_566 ?
O14 Nb3 O5 162.56(17) . 3_566 ?
O14 Nb3 O15 90.95(18) . . ?
O14 Nb3 O16 78.81(18) . . ?
O15 Nb3 Nb1 78.12(11) . 3_566 ?
O15 Nb3 O1 88.86(16) . 3_566 ?
O15 Nb3 O5 79.41(15) . 3_566 ?
O16 Nb3 Nb1 122.85(12) . 3_566 ?
O16 Nb3 O1 158.69(16) . 3_566 ?
O16 Nb3 O5 86.30(15) . 3_566 ?
O16 Nb3 O15 88.00(17) . . ?
O8 P2 O7 107.4(2) 3_566 . ?
O8 P2 O16 110.2(2) 3_566 . ?
O16 P2 O7 107.7(2) . . ?
O18 P2 O7 108.9(2) . . ?
O18 P2 O8 111.6(2) . 3_566 ?
O18 P2 O16 110.8(3) . . ?
O11 P1 O6 106.9(2) . . ?
O15 P1 O6 106.3(2) 3_566 . ?
O15 P1 O11 110.6(2) 3_566 . ?
O17 P1 O6 111.8(2) . . ?
O17 P1 O11 111.7(2) . . ?
O17 P1 O15 109.4(2) . 3_566 ?
Nb1 O1 Nb3 106.81(16) . 3_566 ?
O3 O2 Nb1 67.2(2) . . ?
O2 O3 Nb1 67.6(2) . . ?
Nb1 O4 Nb2 106.95(18) . . ?
Nb1 O5 Nb2 106.19(16) . . ?
Nb1 O5 Nb3 105.44(15) . 3_566 ?
Nb2 O5 Nb3 141.14(18) . 3_566 ?
P1 O6 Nb1 123.5(2) . . ?
P2 O7 Nb1 154.0(3) . . ?
P2 O8 Nb2 142.4(2) 3_566 . ?
O10 O9 Nb2 67.4(2) . . ?
O9 O10 Nb2 68.5(2) . . ?
P1 O11 Nb2 127.9(2) . . ?
Nb2 O12 Nb3 161.1(2) . . ?
O14 O13 Nb3 68.5(2) . . ?
O13 O14 Nb3 67.0(2) . . ?
P1 O15 Nb3 129.6(2) 3_566 . ?
P2 O16 Nb3 144.3(3) . . ?
H1A N1 H1B 120.0 . . ?
C1 N1 H1A 120.0 . . ?
C1 N1 H1B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C1 N2 H2A 120.0 . . ?
C1 N2 H2B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C1 N3 H3A 120.0 . . ?
C1 N3 H3B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C2 N4 H4A 120.0 . . ?
C2 N4 H4B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C2 N5 H5A 120.0 . . ?
C2 N5 H5B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C2 N6 H6A 120.0 . . ?
C2 N6 H6B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C3 N7 H7A 120.0 . . ?
C3 N7 H7B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
C3 N8 H8A 120.0 . . ?
C3 N8 H8B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C3 N9 H9A 120.0 . . ?
C3 N9 H9B 120.0 . . ?
N1 C1 N3 120.7(7) . . ?
N2 C1 N1 119.2(7) . . ?
N2 C1 N3 120.1(7) . . ?
N4 C2 N5 120.0(6) . . ?
N6 C2 N4 119.6(7) . . ?
N6 C2 N5 120.4(7) . . ?
N7 C3 N8 118.8(9) . . ?
N7 C3 N9 121.1(11) . . ?
N9 C3 N8 120.0(10) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1540345'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_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         '0.5(Cs6 Nb12 Ni4 O100 P8)'
_chemical_formula_sum            'Cs3 H28 Nb6 Ni2 O50 P4'
_chemical_formula_weight         2025.71
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Cs Cs -0.3680 2.1192 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6885(7)
_cell_length_b                   20.2170(15)
_cell_length_c                   10.7300(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.3990(10)
_cell_angle_gamma                90
_cell_volume                     2173.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4116
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      3.48
_shelx_estimated_absorpt_T_max   0.513
_shelx_estimated_absorpt_T_min   0.360
_exptl_absorpt_coefficient_mu    5.130
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1617 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.5218.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.096
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1910
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1204
_diffrn_reflns_av_unetI/netI     0.0838
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10922
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.099
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2991
_reflns_number_total             3840
_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-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         4.036
_refine_diff_density_min         -2.918
_refine_diff_density_rms         0.418
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1077
_refine_ls_R_factor_gt           0.0902
_refine_ls_restrained_S_all      1.015
_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)+(0.1875P)²+24.9978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2388
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
O2 \\sim O1: within 1.5A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
2. Others
 Fixed Sof: Cs1(0.85) Cs2(0.15) Cs3(0.35) Cs4(0.15)
;
_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 0.43300(13) 0.05183(5) 0.70755(11) 0.0260(4) Uani 1 1 d . . . . .
Nb2 Nb 0.40525(12) 0.15589(5) 0.46762(11) 0.0239(4) Uani 1 1 d . . . . .
Nb3 Nb 0.70245(12) 0.08737(5) 0.53962(12) 0.0250(4) Uani 1 1 d . . . . .
Cs1 Cs 0.5319(3) 0.36828(12) 0.5936(3) 0.0811(9) Uani 0.85 1 d . . P A .
Cs2 Cs 0.6120(15) 0.3698(7) 0.6203(13) 0.069(4) Uani 0.15 1 d . . P A 2
Cs3 Cs 0.9289(5) 0.03285(19) 0.2945(7) 0.0725(14) Uani 0.35 1 d . . P . .
Cs4 Cs 0.9989(15) 0.0495(6) 0.3847(17) 0.082(4) Uani 0.15 1 d . . P . .
Ni1 Ni 0.0739(2) 0.13321(13) 0.0261(2) 0.0583(7) Uani 1 1 d . . . . .
P1 P 0.6215(4) 0.18291(16) 0.7527(3) 0.0317(9) Uani 1 1 d . . . . .
P2 P 0.2798(3) 0.03389(16) 0.2346(3) 0.0257(8) Uani 1 1 d . . . . .
O1 O 0.404(2) 0.0216(7) 0.8675(18) 0.090(5) Uani 1 1 d . U . . .
O2 O 0.314(2) 0.0662(8) 0.804(2) 0.096(5) Uani 1 1 d . U . . .
O3 O 0.3448(10) -0.0240(5) 0.5951(10) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.3081(11) 0.1170(5) 0.5844(12) 0.044(3) Uani 1 1 d . . . . .
O5 O 0.5564(10) 0.1279(4) 0.8093(9) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.5196(8) 0.0779(4) 0.5667(8) 0.0220(18) Uani 1 1 d . . . . .
O7 O 0.2550(11) 0.2189(5) 0.4104(10) 0.038(2) Uani 1 1 d . . . . .
O8 O 0.3599(11) 0.2359(5) 0.3558(10) 0.041(2) Uani 1 1 d . . . . .
O9 O 0.5736(10) 0.1586(4) 0.4180(9) 0.029(2) Uani 1 1 d . . . . .
O10 O 0.5098(10) 0.2115(4) 0.6276(9) 0.032(2) Uani 1 1 d . . . . .
O11 O 0.3155(10) 0.0987(5) 0.3141(10) 0.036(2) Uani 1 1 d . . . . .
O12 O 0.7312(10) 0.1532(4) 0.7060(10) 0.037(2) Uani 1 1 d . . . . .
O13 O 0.8241(11) 0.1393(5) 0.4794(14) 0.052(3) Uani 1 1 d . . . . .
O14 O 0.8981(11) 0.0894(6) 0.5781(14) 0.053(3) Uani 1 1 d . . . . .
O15 O 0.6827(11) 0.2366(5) 0.8537(10) 0.046(3) Uani 1 1 d . U . . .
O16 O 0.2312(10) -0.0157(5) 0.3149(11) 0.038(2) Uani 1 1 d . . . . .
O17 O 0.1712(11) 0.0476(5) 0.1035(10) 0.039(2) Uani 1 1 d . . . . .
O18 O 0.4063(10) 0.0092(5) 0.2137(9) 0.034(2) Uani 1 1 d . . . . .
O1W O 0.0409(13) 0.1574(6) 0.2040(13) 0.056(3) Uani 1 1 d . . . . .
O2W O 0.2480(14) 0.1873(6) 0.0869(13) 0.060(3) Uani 1 1 d . . . . .
O3W O -0.1089(13) 0.0863(7) -0.0312(16) 0.071(4) Uani 1 1 d . . . . .
O4W O -0.0273(16) 0.2219(7) -0.0589(17) 0.083(5) Uani 1 1 d . . . . .
O5W O 0.099(2) 0.1153(11) -0.147(2) 0.107(6) Uani 1 1 d . U . . .
O6W O 0.807(2) 0.2858(11) 0.625(2) 0.134(10) Uani 1 1 d . . . . .
O7W O 0.1115(17) 0.1833(7) 0.6379(19) 0.083(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 Nb2 3.2573(16) . ?
Nb1 Cs1 4.223(3) 4_566 ?
Nb1 Cs1 4.231(3) 2_646 ?
Nb1 Cs2 4.219(14) 2_646 ?
Nb1 Cs3 4.223(5) 3_656 ?
Nb1 O1 1.946(13) . ?
Nb1 O2 1.923(14) . ?
Nb1 O3 1.976(10) . ?
Nb1 O4 2.009(11) . ?
Nb1 O5 2.071(9) . ?
Nb1 O6 2.096(9) . ?
Nb1 O18 2.043(9) 3_656 ?
Nb2 Nb3 3.3008(16) . ?
Nb2 Cs1 4.563(3) . ?
Nb2 O4 2.044(11) . ?
Nb2 O6 2.050(8) . ?
Nb2 O7 1.972(10) . ?
Nb2 O8 1.971(10) . ?
Nb2 O9 2.048(10) . ?
Nb2 O10 2.030(9) . ?
Nb2 O11 1.967(10) . ?
Nb3 Cs2 4.347(14) 4_565 ?
Nb3 Cs3 4.293(5) . ?
Nb3 Cs4 4.087(10) 3_756 ?
Nb3 Cs4 4.131(10) . ?
Nb3 O3 1.865(10) 3_656 ?
Nb3 O6 2.083(9) . ?
Nb3 O9 2.102(9) . ?
Nb3 O12 2.160(10) . ?
Nb3 O13 1.948(11) . ?
Nb3 O14 1.986(11) . ?
Nb3 O16 2.066(10) 3_656 ?
Cs1 Cs2 0.803(14) . ?
Cs1 O1 3.170(14) 2_656 ?
Cs1 O1 3.23(2) 4_565 ?
Cs1 O2 3.43(2) 4_565 ?
Cs1 O5 3.152(10) 4_565 ?
Cs1 O8 3.713(11) . ?
Cs1 O9 3.395(9) 4_566 ?
Cs1 O10 3.210(9) . ?
Cs1 O15 3.786(11) . ?
Cs1 O18 3.288(10) 4_566 ?
Cs1 O2W 3.213(15) 4_566 ?
Cs1 O6W 3.29(3) . ?
Cs2 Cs3 3.797(15) 4_566 ?
Cs2 O1 3.59(2) 4_565 ?
Cs2 O1 3.08(2) 2_656 ?
Cs2 O3 3.628(17) 2_656 ?
Cs2 O5 3.180(16) 4_565 ?
Cs2 O9 3.408(18) 4_566 ?
Cs2 O10 3.393(17) . ?
Cs2 O13 3.732(19) 4_566 ?
Cs2 O15 3.575(18) . ?
Cs2 O18 3.655(19) 4_566 ?
Cs2 O6W 2.67(3) . ?
Cs3 Cs4 3.657(16) 3_756 ?
Cs3 Cs4 1.052(16) . ?
Cs3 O1 3.55(2) 3_656 ?
Cs3 O2 3.15(2) 3_656 ?
Cs3 O3 3.522(10) 3_656 ?
Cs3 O13 3.372(14) . ?
Cs3 O14 3.372(16) . ?
Cs3 O14 3.104(12) 3_756 ?
Cs3 O16 3.310(11) 1_655 ?
Cs3 O1W 3.087(14) 1_655 ?
Cs3 O3W 3.544(18) 1_655 ?
Cs3 O5W 3.35(2) 3_655 ?
Cs4 Cs3 3.657(16) 3_756 ?
Cs4 Cs4 3.18(2) 3_756 ?
Cs4 P2 3.883(11) 1_655 ?
Cs4 O3 3.790(16) 3_656 ?
Cs4 O4 3.53(2) 1_655 ?
Cs4 O13 3.024(15) . ?
Cs4 O14 2.992(15) 3_756 ?
Cs4 O14 2.771(18) . ?
Cs4 O16 3.123(14) 1_655 ?
Cs4 O1W 3.054(17) 1_655 ?
Cs4 O7W 3.72(2) 1_655 ?
Ni1 Cs3 4.233(5) 1_455 ?
Ni1 O17 2.041(10) . ?
Ni1 O1W 2.115(14) . ?
Ni1 O2W 2.059(14) . ?
Ni1 O3W 2.063(14) . ?
Ni1 O4W 2.128(15) . ?
Ni1 O5W 2.00(2) . ?
P1 Cs1 4.220(5) 4_566 ?
P1 Cs2 4.121(15) 4_566 ?
P1 O5 1.545(10) . ?
P1 O10 1.564(9) . ?
P1 O12 1.548(12) . ?
P1 O15 1.511(10) . ?
P2 Cs1 4.038(5) 4_565 ?
P2 Cs3 4.021(5) 1_455 ?
P2 Cs4 3.883(11) 1_455 ?
P2 O11 1.537(10) . ?
P2 O16 1.526(10) . ?
P2 O17 1.505(10) . ?
P2 O18 1.529(10) . ?
O1 Cs1 3.169(14) 2_646 ?
O1 Cs1 3.23(2) 4_566 ?
O1 Cs2 3.59(2) 4_566 ?
O1 Cs2 3.08(2) 2_646 ?
O1 Cs3 3.55(2) 3_656 ?
O1 O2 1.32(2) . ?
O2 Cs1 3.43(2) 4_566 ?
O2 Cs3 3.16(2) 3_656 ?
O3 Nb3 1.865(10) 3_656 ?
O3 Cs2 3.628(17) 2_646 ?
O3 Cs3 3.522(10) 3_656 ?
O3 Cs4 3.790(16) 3_656 ?
O4 Cs4 3.53(2) 1_455 ?
O5 Cs1 3.152(10) 4_566 ?
O5 Cs2 3.180(16) 4_566 ?
O7 O8 1.475(16) . ?
O9 Cs1 3.395(9) 4_565 ?
O9 Cs2 3.408(18) 4_565 ?
O13 Cs2 3.732(19) 4_565 ?
O13 O14 1.477(16) . ?
O14 Cs3 3.104(12) 3_756 ?
O14 Cs4 2.992(15) 3_756 ?
O16 Nb3 2.066(10) 3_656 ?
O16 Cs3 3.310(11) 1_455 ?
O16 Cs4 3.123(14) 1_455 ?
O18 Nb1 2.043(9) 3_656 ?
O18 Cs1 3.288(10) 4_565 ?
O18 Cs2 3.655(19) 4_565 ?
O1W Cs3 3.087(14) 1_455 ?
O1W Cs4 3.054(17) 1_455 ?
O2W Cs1 3.213(15) 4_565 ?
O3W Cs3 3.544(18) 1_455 ?
O5W Cs3 3.35(2) 3_655 ?
O7W Cs4 3.72(2) 1_455 ?

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
Nb2 Nb1 Cs1 158.84(5) . 2_646 ?
Nb2 Nb1 Cs1 116.81(5) . 4_566 ?
Nb2 Nb1 Cs2 156.41(18) . 2_646 ?
Nb2 Nb1 Cs3 115.27(9) . 3_656 ?
Cs1 Nb1 Cs1 83.85(5) 4_566 2_646 ?
Cs1 Nb1 Cs3 94.35(10) 4_566 3_656 ?
Cs2 Nb1 Cs1 86.10(19) 2_646 4_566 ?
Cs2 Nb1 Cs1 10.90(19) 2_646 2_646 ?
Cs2 Nb1 Cs3 53.5(2) 2_646 3_656 ?
Cs3 Nb1 Cs1 64.35(8) 3_656 2_646 ?
O1 Nb1 Nb2 154.4(4) . . ?
O1 Nb1 Cs1 45.0(4) . 2_646 ?
O1 Nb1 Cs1 47.0(6) . 4_566 ?
O1 Nb1 Cs2 42.5(5) . 2_646 ?
O1 Nb1 Cs3 56.6(7) . 3_656 ?
O1 Nb1 O3 96.1(7) . . ?
O1 Nb1 O4 120.8(6) . . ?
O1 Nb1 O5 92.1(7) . . ?
O1 Nb1 O6 164.0(6) . . ?
O1 Nb1 O18 79.3(6) . 3_656 ?
O2 Nb1 Nb2 115.7(5) . . ?
O2 Nb1 Cs1 79.6(5) . 2_646 ?
O2 Nb1 Cs1 53.1(7) . 4_566 ?
O2 Nb1 Cs2 72.4(5) . 2_646 ?
O2 Nb1 Cs3 44.5(7) . 3_656 ?
O2 Nb1 O1 40.0(7) . . ?
O2 Nb1 O3 100.5(7) . . ?
O2 Nb1 O4 80.9(6) . . ?
O2 Nb1 O5 91.3(7) . . ?
O2 Nb1 O6 153.1(5) . . ?
O2 Nb1 O18 119.2(6) . 3_656 ?
O3 Nb1 Nb2 97.2(3) . . ?
O3 Nb1 Cs1 64.3(3) . 2_646 ?
O3 Nb1 Cs1 143.0(3) . 4_566 ?
O3 Nb1 Cs2 59.2(3) . 2_646 ?
O3 Nb1 Cs3 56.0(3) . 3_656 ?
O3 Nb1 O4 92.4(4) . . ?
O3 Nb1 O5 168.1(4) . . ?
O3 Nb1 O6 89.5(4) . . ?
O3 Nb1 O18 86.4(4) . 3_656 ?
O4 Nb1 Nb2 36.9(3) . . ?
O4 Nb1 Cs1 146.0(3) . 2_646 ?
O4 Nb1 Cs1 106.0(3) . 4_566 ?
O4 Nb1 Cs2 135.1(4) . 2_646 ?
O4 Nb1 Cs3 82.2(3) . 3_656 ?
O4 Nb1 O5 90.9(4) . . ?
O4 Nb1 O6 73.7(4) . . ?
O4 Nb1 O18 159.8(4) . 3_656 ?
O5 Nb1 Nb2 78.6(2) . . ?
O5 Nb1 Cs1 117.2(2) . 2_646 ?
O5 Nb1 Cs1 45.8(3) . 4_566 ?
O5 Nb1 Cs2 124.4(3) . 2_646 ?
O5 Nb1 Cs3 135.8(3) . 3_656 ?
O5 Nb1 O6 80.4(4) . . ?
O6 Nb1 Nb2 37.7(2) . . ?
O6 Nb1 Cs1 126.0(2) . 4_566 ?
O6 Nb1 Cs1 126.9(2) . 2_646 ?
O6 Nb1 Cs2 133.0(3) . 2_646 ?
O6 Nb1 Cs3 137.1(3) . 3_656 ?
O18 Nb1 Nb2 123.3(3) 3_656 . ?
O18 Nb1 Cs1 86.4(3) 3_656 4_566 ?
O18 Nb1 Cs1 49.3(3) 3_656 2_646 ?
O18 Nb1 Cs2 60.0(4) 3_656 2_646 ?
O18 Nb1 Cs3 113.2(3) 3_656 3_656 ?
O18 Nb1 O5 86.6(4) 3_656 . ?
O18 Nb1 O6 86.1(4) 3_656 . ?
Nb1 Nb2 Nb3 74.27(4) . . ?
Nb1 Nb2 Cs1 115.96(5) . . ?
Nb3 Nb2 Cs1 99.41(5) . . ?
O4 Nb2 Nb1 36.1(3) . . ?
O4 Nb2 Nb3 110.4(3) . . ?
O4 Nb2 Cs1 110.0(3) . . ?
O4 Nb2 O6 74.0(4) . . ?
O4 Nb2 O9 148.3(4) . . ?
O6 Nb2 Nb1 38.7(2) . . ?
O6 Nb2 Nb3 37.3(2) . . ?
O6 Nb2 Cs1 120.5(2) . . ?
O7 Nb2 Nb1 120.2(3) . . ?
O7 Nb2 Nb3 163.1(3) . . ?
O7 Nb2 Cs1 67.1(3) . . ?
O7 Nb2 O4 84.6(4) . . ?
O7 Nb2 O6 158.6(4) . . ?
O7 Nb2 O8 43.9(5) . . ?
O7 Nb2 O9 126.6(4) . . ?
O7 Nb2 O10 93.1(4) . . ?
O8 Nb2 Nb1 161.2(3) . . ?
O8 Nb2 Nb3 120.0(3) . . ?
O8 Nb2 Cs1 52.6(3) . . ?
O8 Nb2 O4 128.2(4) . . ?
O8 Nb2 O6 157.3(4) . . ?
O8 Nb2 O9 82.7(4) . . ?
O8 Nb2 O10 90.4(4) . . ?
O9 Nb2 Nb1 112.1(3) . . ?
O9 Nb2 Nb3 37.9(3) . . ?
O9 Nb2 Cs1 81.7(2) . . ?
O9 Nb2 O6 74.7(4) . . ?
O10 Nb2 Nb1 79.5(3) . . ?
O10 Nb2 Nb3 80.4(3) . . ?
O10 Nb2 Cs1 37.8(2) . . ?
O10 Nb2 O4 86.7(4) . . ?
O10 Nb2 O6 86.2(3) . . ?
O10 Nb2 O9 86.0(4) . . ?
O11 Nb2 Nb1 99.6(3) . . ?
O11 Nb2 Nb3 95.6(3) . . ?
O11 Nb2 Cs1 144.0(3) . . ?
O11 Nb2 O4 94.8(5) . . ?
O11 Nb2 O6 90.7(4) . . ?
O11 Nb2 O7 90.7(4) . . ?
O11 Nb2 O8 91.6(4) . . ?
O11 Nb2 O9 90.8(4) . . ?
O11 Nb2 O10 176.0(4) . . ?
Nb2 Nb3 Cs2 80.0(2) . 4_565 ?
Nb2 Nb3 Cs3 131.79(10) . . ?
Nb2 Nb3 Cs4 162.2(2) . 3_756 ?
Nb2 Nb3 Cs4 142.6(2) . . ?
Cs3 Nb3 Cs2 52.1(2) . 4_565 ?
Cs4 Nb3 Cs2 102.5(3) 3_756 4_565 ?
Cs4 Nb3 Cs2 63.0(3) . 4_565 ?
Cs4 Nb3 Cs3 51.7(2) 3_756 . ?
Cs4 Nb3 Cs3 14.2(2) . . ?
Cs4 Nb3 Cs4 45.5(3) 3_756 . ?
O3 Nb3 Nb2 97.4(3) 3_656 . ?
O3 Nb3 Cs2 55.4(3) 3_656 4_565 ?
O3 Nb3 Cs3 53.6(3) 3_656 . ?
O3 Nb3 Cs4 66.4(4) 3_656 . ?
O3 Nb3 Cs4 70.8(4) 3_656 3_756 ?
O3 Nb3 O6 91.8(4) 3_656 . ?
O3 Nb3 O9 92.7(4) 3_656 . ?
O3 Nb3 O12 170.3(4) 3_656 . ?
O3 Nb3 O13 98.3(5) 3_656 . ?
O3 Nb3 O14 99.0(5) 3_656 . ?
O3 Nb3 O16 91.9(4) 3_656 3_656 ?
O6 Nb3 Nb2 36.7(2) . . ?
O6 Nb3 Cs2 106.4(3) . 4_565 ?
O6 Nb3 Cs3 145.0(2) . . ?
O6 Nb3 Cs4 158.2(3) . . ?
O6 Nb3 Cs4 128.0(3) . 3_756 ?
O6 Nb3 O9 72.9(4) . . ?
O6 Nb3 O12 79.1(4) . . ?
O9 Nb3 Nb2 36.7(3) . . ?
O9 Nb3 Cs2 50.2(3) . 4_565 ?
O9 Nb3 Cs3 100.5(3) . . ?
O9 Nb3 Cs4 107.8(3) . . ?
O9 Nb3 Cs4 152.2(3) . 3_756 ?
O9 Nb3 O12 88.0(3) . . ?
O12 Nb3 Nb2 77.5(3) . . ?
O12 Nb3 Cs2 130.5(3) . 4_565 ?
O12 Nb3 Cs3 135.7(3) . . ?
O12 Nb3 Cs4 122.6(4) . . ?
O12 Nb3 Cs4 112.1(4) . 3_756 ?
O13 Nb3 Nb2 113.3(3) . . ?
O13 Nb3 Cs2 58.8(5) . 4_565 ?
O13 Nb3 Cs3 49.6(4) . . ?
O13 Nb3 Cs4 82.3(4) . 3_756 ?
O13 Nb3 Cs4 43.3(4) . . ?
O13 Nb3 O6 149.6(4) . . ?
O13 Nb3 O9 78.1(4) . . ?
O13 Nb3 O12 91.3(5) . . ?
O13 Nb3 O14 44.1(5) . . ?
O13 Nb3 O16 122.4(4) . 3_656 ?
O14 Nb3 Nb2 153.9(3) . . ?
O14 Nb3 Cs2 92.8(5) . 4_565 ?
O14 Nb3 Cs3 49.8(4) . . ?
O14 Nb3 Cs4 43.9(4) . 3_756 ?
O14 Nb3 Cs4 35.7(5) . . ?
O14 Nb3 O6 160.8(5) . . ?
O14 Nb3 O9 122.0(4) . . ?
O14 Nb3 O12 88.8(5) . . ?
O14 Nb3 O16 78.3(5) . 3_656 ?
O16 Nb3 Nb2 121.4(3) 3_656 . ?
O16 Nb3 Cs2 144.6(4) 3_656 4_565 ?
O16 Nb3 Cs3 99.5(3) 3_656 . ?
O16 Nb3 Cs4 93.7(3) 3_656 . ?
O16 Nb3 Cs4 48.4(3) 3_656 3_756 ?
O16 Nb3 O6 85.5(4) 3_656 . ?
O16 Nb3 O9 158.1(4) 3_656 . ?
O16 Nb3 O12 84.0(4) 3_656 . ?
Cs2 Cs1 O1 76.1(12) . 2_656 ?
Cs2 Cs1 O1 111.2(12) . 4_565 ?
Cs2 Cs1 O2 127.7(12) . 4_565 ?
Cs2 Cs1 O5 84.7(12) . 4_565 ?
Cs2 Cs1 O8 119.0(12) . . ?
Cs2 Cs1 O9 84.1(12) . 4_566 ?
Cs2 Cs1 O10 96.3(11) . . ?
Cs2 Cs1 O15 68.7(12) . . ?
Cs2 Cs1 O18 111.2(12) . 4_566 ?
Cs2 Cs1 O2W 154.5(12) . 4_566 ?
Cs2 Cs1 O6W 35.1(11) . . ?
O1 Cs1 O1 55.9(6) 2_656 4_565 ?
O1 Cs1 O2 77.8(5) 2_656 4_565 ?
O1 Cs1 O2 22.6(4) 4_565 4_565 ?
O1 Cs1 O8 90.1(3) 4_565 . ?
O1 Cs1 O8 145.9(4) 2_656 . ?
O1 Cs1 O9 94.4(3) 2_656 4_566 ?
O1 Cs1 O9 138.7(3) 4_565 4_566 ?
O1 Cs1 O10 166.4(4) 2_656 . ?
O1 Cs1 O15 178.8(3) 4_565 . ?
O1 Cs1 O15 125.0(4) 2_656 . ?
O1 Cs1 O18 46.4(3) 2_656 4_566 ?
O1 Cs1 O18 69.5(3) 4_565 4_566 ?
O1 Cs1 O2W 120.2(4) 2_656 4_566 ?
O1 Cs1 O6W 123.8(4) 4_565 . ?
O1 Cs1 O6W 109.8(5) 2_656 . ?
O2 Cs1 O8 68.8(3) 4_565 . ?
O2 Cs1 O15 156.7(3) 4_565 . ?
O5 Cs1 O1 53.9(3) 4_565 4_565 ?
O5 Cs1 O1 90.9(3) 4_565 2_656 ?
O5 Cs1 O2 51.2(3) 4_565 4_565 ?
O5 Cs1 O8 62.7(2) 4_565 . ?
O5 Cs1 O9 166.1(3) 4_565 4_566 ?
O5 Cs1 O10 99.7(2) 4_565 . ?
O5 Cs1 O15 125.0(2) 4_565 . ?
O5 Cs1 O18 122.9(2) 4_565 4_566 ?
O5 Cs1 O2W 112.5(3) 4_565 4_566 ?
O5 Cs1 O6W 74.9(4) 4_565 . ?
O8 Cs1 O15 88.9(2) . . ?
O9 Cs1 O2 142.6(3) 4_566 4_565 ?
O9 Cs1 O8 116.5(2) 4_566 . ?
O9 Cs1 O15 42.4(2) 4_566 . ?
O10 Cs1 O1 137.6(3) . 4_565 ?
O10 Cs1 O2 115.5(3) . 4_565 ?
O10 Cs1 O8 47.7(2) . . ?
O10 Cs1 O9 73.4(2) . 4_566 ?
O10 Cs1 O15 41.5(2) . . ?
O10 Cs1 O18 130.0(3) . 4_566 ?
O10 Cs1 O6W 65.6(4) . . ?
O18 Cs1 O2 79.8(3) 4_566 4_565 ?
O18 Cs1 O8 129.8(3) 4_566 . ?
O18 Cs1 O9 69.2(2) 4_566 4_566 ?
O18 Cs1 O15 111.6(2) 4_566 . ?
O18 Cs1 O6W 144.5(4) 4_566 . ?
O2W Cs1 O1 94.3(4) 4_566 4_565 ?
O2W Cs1 O2 77.1(4) 4_566 4_565 ?
O2W Cs1 O8 59.7(3) 4_566 . ?
O2W Cs1 O9 75.7(3) 4_566 4_566 ?
O2W Cs1 O10 63.3(3) 4_566 . ?
O2W Cs1 O15 85.8(3) 4_566 . ?
O2W Cs1 O18 76.2(3) 4_566 4_566 ?
O2W Cs1 O6W 128.8(4) 4_566 . ?
O6W Cs1 O2 126.0(5) . 4_565 ?
O6W Cs1 O8 85.1(4) . . ?
O6W Cs1 O9 91.2(4) . 4_566 ?
O6W Cs1 O15 55.5(4) . . ?
Cs1 Cs2 Cs3 148.5(13) . 4_566 ?
Cs1 Cs2 O1 89.2(12) . 2_656 ?
Cs1 Cs2 O1 56.8(10) . 4_565 ?
Cs1 Cs2 O3 97.5(13) . 2_656 ?
Cs1 Cs2 O5 80.8(11) . 4_565 ?
Cs1 Cs2 O9 82.3(13) . 4_566 ?
Cs1 Cs2 O10 70.1(11) . . ?
Cs1 Cs2 O13 123.7(14) . 4_566 ?
Cs1 Cs2 O15 99.2(13) . . ?
Cs1 Cs2 O18 57.0(11) . 4_566 ?
Cs1 Cs2 O6W 135.0(14) . . ?
O1 Cs2 Cs3 61.1(5) 2_656 4_566 ?
O1 Cs2 Cs3 105.4(4) 4_565 4_566 ?
O1 Cs2 O1 52.7(6) 2_656 4_565 ?
O1 Cs2 O3 97.9(4) 4_565 2_656 ?
O1 Cs2 O3 50.7(4) 2_656 2_656 ?
O1 Cs2 O5 92.1(5) 2_656 4_565 ?
O1 Cs2 O9 95.8(5) 2_656 4_566 ?
O1 Cs2 O10 156.4(7) 2_656 . ?
O1 Cs2 O13 143.4(5) 4_565 4_566 ?
O1 Cs2 O13 91.6(5) 2_656 4_566 ?
O1 Cs2 O15 136.3(6) 2_656 . ?
O1 Cs2 O18 61.6(3) 4_565 4_566 ?
O1 Cs2 O18 43.4(4) 2_656 4_566 ?
O3 Cs2 Cs3 56.6(2) 2_656 4_566 ?
O3 Cs2 O13 46.1(3) 2_656 4_566 ?
O3 Cs2 O18 44.4(3) 2_656 4_566 ?
O5 Cs2 Cs3 108.5(5) 4_565 4_566 ?
O5 Cs2 O1 50.1(3) 4_565 4_565 ?
O5 Cs2 O3 142.9(5) 4_565 2_656 ?
O5 Cs2 O9 161.2(6) 4_565 4_566 ?
O5 Cs2 O10 95.4(4) 4_565 . ?
O5 Cs2 O13 155.3(6) 4_565 4_566 ?
O5 Cs2 O15 131.5(5) 4_565 . ?
O5 Cs2 O18 111.6(4) 4_565 4_566 ?
O9 Cs2 Cs3 90.2(3) 4_566 4_566 ?
O9 Cs2 O1 124.4(5) 4_566 4_565 ?
O9 Cs2 O3 48.1(3) 4_566 2_656 ?
O9 Cs2 O13 41.6(3) 4_566 4_566 ?
O9 Cs2 O15 44.1(3) 4_566 . ?
O9 Cs2 O18 64.9(4) 4_566 4_566 ?
O10 Cs2 Cs3 135.8(4) . 4_566 ?
O10 Cs2 O1 118.3(5) . 4_565 ?
O10 Cs2 O3 119.1(5) . 2_656 ?
O10 Cs2 O9 71.0(4) . 4_566 ?
O10 Cs2 O13 90.8(4) . 4_566 ?
O10 Cs2 O15 42.6(3) . . ?
O10 Cs2 O18 113.3(5) . 4_566 ?
O13 Cs2 Cs3 53.2(3) 4_566 4_566 ?
O15 Cs2 Cs3 96.4(3) . 4_566 ?
O15 Cs2 O1 155.9(6) . 4_565 ?
O15 Cs2 O3 85.6(4) . 2_656 ?
O15 Cs2 O13 48.4(3) . 4_566 ?
O15 Cs2 O18 108.2(5) . 4_566 ?
O18 Cs2 Cs3 92.1(3) 4_566 4_566 ?
O18 Cs2 O13 87.5(4) 4_566 4_566 ?
O6W Cs2 Cs3 76.5(5) . 4_566 ?
O6W Cs2 O1 133.4(8) . 2_656 ?
O6W Cs2 O1 132.4(7) . 4_565 ?
O6W Cs2 O3 119.4(6) . 2_656 ?
O6W Cs2 O5 83.5(6) . 4_565 ?
O6W Cs2 O9 102.9(6) . 4_566 ?
O6W Cs2 O10 69.8(5) . . ?
O6W Cs2 O13 76.2(6) . 4_566 ?
O6W Cs2 O15 62.3(5) . . ?
O6W Cs2 O18 163.6(6) . 4_566 ?
Cs4 Cs3 Cs4 55.3(9) . 3_756 ?
Cs4 Cs3 O1 145.2(8) . 3_656 ?
Cs4 Cs3 O2 138.7(8) . 3_656 ?
Cs4 Cs3 O3 96.6(7) . 3_656 ?
Cs4 Cs3 O13 62.0(6) . . ?
Cs4 Cs3 O14 47.4(7) . . ?
Cs4 Cs3 O14 74.1(7) . 3_756 ?
Cs4 Cs3 O16 70.6(6) . 1_655 ?
Cs4 Cs3 O1W 78.3(7) . 1_655 ?
Cs4 Cs3 O3W 127.6(7) . 1_655 ?
Cs4 Cs3 O5W 129.6(7) . 3_655 ?
O1 Cs3 Cs4 99.6(3) 3_656 3_756 ?
O1 Cs3 O3W 82.0(3) 3_656 1_655 ?
O2 Cs3 Cs4 84.6(4) 3_656 3_756 ?
O2 Cs3 O1 21.8(4) 3_656 3_656 ?
O2 Cs3 O3 53.0(3) 3_656 3_656 ?
O2 Cs3 O13 101.5(3) 3_656 . ?
O2 Cs3 O14 101.0(4) 3_656 . ?
O2 Cs3 O16 120.3(3) 3_656 1_655 ?
O2 Cs3 O3W 93.7(4) 3_656 1_655 ?
O2 Cs3 O5W 49.2(5) 3_656 3_655 ?
O3 Cs3 Cs4 65.6(2) 3_656 3_756 ?
O3 Cs3 O1 48.7(3) 3_656 3_656 ?
O3 Cs3 O3W 121.6(3) 3_656 1_655 ?
O13 Cs3 Cs4 75.0(3) . 3_756 ?
O13 Cs3 O1 90.2(3) . 3_656 ?
O13 Cs3 O3 49.4(3) . 3_656 ?
O13 Cs3 O3W 116.0(3) . 1_655 ?
O14 Cs3 Cs4 50.2(3) . 3_756 ?
O14 Cs3 Cs4 47.5(3) 3_756 3_756 ?
O14 Cs3 O1 98.7(3) . 3_656 ?
O14 Cs3 O1 108.1(3) 3_756 3_656 ?
O14 Cs3 O2 86.3(4) 3_756 3_656 ?
O14 Cs3 O3 50.2(3) . 3_656 ?
O14 Cs3 O3 104.4(3) 3_756 3_656 ?
O14 Cs3 O13 121.2(4) 3_756 . ?
O14 Cs3 O13 25.3(3) . . ?
O14 Cs3 O14 95.9(4) 3_756 . ?
O14 Cs3 O16 46.9(3) 3_756 1_655 ?
O14 Cs3 O3W 140.6(3) . 1_655 ?
O14 Cs3 O3W 121.5(4) 3_756 1_655 ?
O14 Cs3 O5W 55.7(4) 3_756 3_655 ?
O16 Cs3 Cs4 85.5(3) 1_655 3_756 ?
O16 Cs3 O1 136.9(3) 1_655 3_656 ?
O16 Cs3 O3 150.3(3) 1_655 3_656 ?
O16 Cs3 O13 131.8(4) 1_655 . ?
O16 Cs3 O14 116.1(3) 1_655 . ?
O16 Cs3 O3W 85.9(3) 1_655 1_655 ?
O16 Cs3 O5W 71.9(4) 1_655 3_655 ?
O1W Cs3 Cs4 133.6(5) 1_655 3_756 ?
O1W Cs3 O1 122.1(4) 1_655 3_656 ?
O1W Cs3 O2 140.9(5) 1_655 3_656 ?
O1W Cs3 O3 127.3(3) 1_655 3_656 ?
O1W Cs3 O13 84.8(3) 1_655 . ?
O1W Cs3 O14 100.2(3) 1_655 . ?
O1W Cs3 O14 123.4(3) 1_655 3_756 ?
O1W Cs3 O16 77.6(3) 1_655 1_655 ?
O1W Cs3 O3W 50.5(3) 1_655 1_655 ?
O1W Cs3 O5W 124.1(5) 1_655 3_655 ?
O3W Cs3 Cs4 168.9(3) 1_655 3_756 ?
O5W Cs3 Cs4 89.5(4) 3_655 3_756 ?
O5W Cs3 O1 65.4(4) 3_655 3_656 ?
O5W Cs3 O3 99.5(4) 3_655 3_656 ?
O5W Cs3 O13 148.7(4) 3_655 . ?
O5W Cs3 O14 135.1(4) 3_655 . ?
O5W Cs3 O3W 81.2(4) 3_655 1_655 ?
Cs3 Cs4 Cs3 124.7(9) . 3_756 ?
Cs3 Cs4 Cs4 108.9(11) . 3_756 ?
Cs3 Cs4 P2 114.4(3) 3_756 1_655 ?
Cs3 Cs4 P2 89.9(7) . 1_655 ?
Cs3 Cs4 O3 67.4(7) . 3_656 ?
Cs3 Cs4 O3 77.0(3) 3_756 3_656 ?
Cs3 Cs4 O4 154.1(9) . 1_655 ?
Cs3 Cs4 O13 100.2(8) . . ?
Cs3 Cs4 O14 86.1(7) . 3_756 ?
Cs3 Cs4 O14 116.4(9) . . ?
Cs3 Cs4 O16 90.8(7) . 1_655 ?
Cs3 Cs4 O1W 81.9(8) . 1_655 ?
Cs3 Cs4 O7W 148.2(8) . 1_655 ?
Cs3 Cs4 O7W 74.6(5) 3_756 1_655 ?
Cs4 Cs4 Cs3 15.8(4) 3_756 3_756 ?
Cs4 Cs4 P2 118.4(5) 3_756 1_655 ?
Cs4 Cs4 O3 67.3(4) 3_756 3_656 ?
Cs4 Cs4 O4 91.1(8) 3_756 1_655 ?
Cs4 Cs4 O7W 88.6(7) 3_756 1_655 ?
O3 Cs4 P2 156.6(6) 3_656 1_655 ?
O4 Cs4 Cs3 76.0(4) 1_655 3_756 ?
O4 Cs4 P2 65.6(3) 1_655 1_655 ?
O4 Cs4 O3 137.7(5) 1_655 3_656 ?
O4 Cs4 O7W 43.9(4) 1_655 1_655 ?
O13 Cs4 Cs3 84.8(4) . 3_756 ?
O13 Cs4 Cs4 87.4(5) . 3_756 ?
O13 Cs4 P2 147.8(4) . 1_655 ?
O13 Cs4 O3 48.5(3) . 3_656 ?
O13 Cs4 O4 97.0(5) . 1_655 ?
O13 Cs4 O16 165.9(7) . 1_655 ?
O13 Cs4 O1W 91.7(4) . 1_655 ?
O13 Cs4 O7W 53.1(4) . 1_655 ?
O14 Cs4 Cs3 55.7(4) . 3_756 ?
O14 Cs4 Cs3 60.0(3) 3_756 3_756 ?
O14 Cs4 Cs4 53.3(4) 3_756 3_756 ?
O14 Cs4 Cs4 59.9(4) . 3_756 ?
O14 Cs4 P2 71.2(3) 3_756 1_655 ?
O14 Cs4 P2 153.3(7) . 1_655 ?
O14 Cs4 O3 50.1(3) . 3_656 ?
O14 Cs4 O3 100.6(4) 3_756 3_656 ?
O14 Cs4 O4 87.6(6) . 1_655 ?
O14 Cs4 O4 93.4(5) 3_756 1_655 ?
O14 Cs4 O13 139.5(5) 3_756 . ?
O14 Cs4 O13 29.1(4) . . ?
O14 Cs4 O14 113.2(5) . 3_756 ?
O14 Cs4 O16 49.4(3) 3_756 1_655 ?
O14 Cs4 O16 148.4(7) . 1_655 ?
O14 Cs4 O1W 128.8(5) 3_756 1_655 ?
O14 Cs4 O1W 116.7(5) . 1_655 ?
O14 Cs4 O7W 125.0(6) 3_756 1_655 ?
O14 Cs4 O7W 49.7(4) . 1_655 ?
O16 Cs4 Cs3 96.2(4) 1_655 3_756 ?
O16 Cs4 Cs4 97.5(4) 1_655 3_756 ?
O16 Cs4 P2 21.9(2) 1_655 1_655 ?
O16 Cs4 O3 145.4(5) 1_655 3_656 ?
O16 Cs4 O4 69.8(4) 1_655 1_655 ?
O16 Cs4 O7W 113.6(6) 1_655 1_655 ?
O1W Cs4 Cs3 153.3(7) 1_655 3_756 ?
O1W Cs4 Cs4 169.1(11) 1_655 3_756 ?
O1W Cs4 P2 59.3(3) 1_655 1_655 ?
O1W Cs4 O3 119.6(5) 1_655 3_656 ?
O1W Cs4 O4 78.2(4) 1_655 1_655 ?
O1W Cs4 O16 81.0(4) 1_655 1_655 ?
O1W Cs4 O7W 82.1(5) 1_655 1_655 ?
O7W Cs4 P2 105.2(5) 1_655 1_655 ?
O7W Cs4 O3 97.5(4) 1_655 3_656 ?
O17 Ni1 Cs3 64.7(3) . 1_455 ?
O17 Ni1 O1W 92.9(5) . . ?
O17 Ni1 O2W 92.6(5) . . ?
O17 Ni1 O3W 91.5(5) . . ?
O17 Ni1 O4W 178.7(6) . . ?
O1W Ni1 Cs3 44.1(4) . 1_455 ?
O1W Ni1 O4W 88.4(6) . . ?
O2W Ni1 Cs3 123.0(4) . 1_455 ?
O2W Ni1 O1W 90.5(5) . . ?
O2W Ni1 O4W 87.5(5) . . ?
O3W Ni1 Cs3 56.6(5) . 1_455 ?
O3W Ni1 O1W 86.4(6) . . ?
O3W Ni1 O2W 174.9(5) . . ?
O3W Ni1 O4W 88.4(6) . . ?
O4W Ni1 Cs3 116.3(6) . 1_455 ?
O5W Ni1 Cs3 138.1(7) . 1_455 ?
O5W Ni1 O17 90.6(7) . . ?
O5W Ni1 O1W 176.5(7) . . ?
O5W Ni1 O2W 89.5(7) . . ?
O5W Ni1 O3W 93.4(8) . . ?
O5W Ni1 O4W 88.1(8) . . ?
Cs1 P1 Cs1 119.71(10) . 4_566 ?
Cs1 P1 Cs2 123.8(2) . 4_566 ?
Cs2 P1 Cs1 11.3(2) . . ?
Cs2 P1 Cs1 10.96(19) 4_566 4_566 ?
Cs2 P1 Cs1 123.4(3) . 4_566 ?
Cs2 P1 Cs2 125.1(3) . 4_566 ?
O5 P1 Cs1 138.8(4) . . ?
O5 P1 Cs1 38.1(3) . 4_566 ?
O5 P1 Cs2 43.3(4) . 4_566 ?
O5 P1 Cs2 148.8(5) . . ?
O5 P1 O10 106.8(5) . . ?
O5 P1 O12 110.1(5) . . ?
O10 P1 Cs1 119.9(4) . 4_566 ?
O10 P1 Cs1 46.0(3) . . ?
O10 P1 Cs2 130.6(5) . 4_566 ?
O10 P1 Cs2 55.4(4) . . ?
O12 P1 Cs1 127.7(4) . 4_566 ?
O12 P1 Cs1 108.3(4) . . ?
O12 P1 Cs2 118.9(5) . 4_566 ?
O12 P1 Cs2 100.3(5) . . ?
O12 P1 O10 107.6(6) . . ?
O15 P1 Cs1 74.2(5) . 4_566 ?
O15 P1 Cs1 67.7(4) . . ?
O15 P1 Cs2 69.4(5) . 4_566 ?
O15 P1 Cs2 62.0(5) . . ?
O15 P1 O5 112.2(6) . . ?
O15 P1 O10 111.1(6) . . ?
O15 P1 O12 108.9(6) . . ?
Cs3 P2 Cs1 147.57(11) 1_455 4_565 ?
Cs4 P2 Cs1 145.99(19) 1_455 4_565 ?
Cs4 P2 Cs3 15.2(2) 1_455 1_455 ?
O11 P2 Cs1 73.8(4) . 4_565 ?
O11 P2 Cs3 88.9(4) . 1_455 ?
O11 P2 Cs4 77.2(5) . 1_455 ?
O16 P2 Cs1 159.5(4) . 4_565 ?
O16 P2 Cs3 52.1(4) . 1_455 ?
O16 P2 Cs4 49.8(4) . 1_455 ?
O16 P2 O11 108.3(6) . . ?
O16 P2 O18 111.1(6) . . ?
O17 P2 Cs1 87.6(5) . 4_565 ?
O17 P2 Cs3 72.0(5) . 1_455 ?
O17 P2 Cs4 85.2(5) . 1_455 ?
O17 P2 O11 108.8(6) . . ?
O17 P2 O16 110.1(6) . . ?
O17 P2 O18 110.9(6) . . ?
O18 P2 Cs1 50.6(4) . 4_565 ?
O18 P2 Cs3 160.6(4) . 1_455 ?
O18 P2 Cs4 159.8(4) . 1_455 ?
O18 P2 O11 107.4(6) . . ?
Nb1 O1 Cs1 106.9(7) . 4_566 ?
Nb1 O1 Cs1 109.3(5) . 2_646 ?
Nb1 O1 Cs2 112.3(7) . 2_646 ?
Nb1 O1 Cs2 103.1(7) . 4_566 ?
Nb1 O1 Cs3 96.1(8) . 3_656 ?
Cs1 O1 Cs1 124.1(6) 2_646 4_566 ?
Cs1 O1 Cs2 116.7(6) 2_646 4_566 ?
Cs1 O1 Cs2 12.0(3) 4_566 4_566 ?
Cs1 O1 Cs3 84.0(5) 2_646 3_656 ?
Cs1 O1 Cs3 132.3(4) 4_566 3_656 ?
Cs2 O1 Cs1 132.2(6) 2_646 4_566 ?
Cs2 O1 Cs1 14.7(3) 2_646 2_646 ?
Cs2 O1 Cs2 127.3(6) 2_646 4_566 ?
Cs2 O1 Cs3 69.5(5) 2_646 3_656 ?
Cs3 O1 Cs2 144.1(5) 3_656 4_566 ?
O2 O1 Nb1 69.1(9) . . ?
O2 O1 Cs1 87.5(12) . 4_566 ?
O2 O1 Cs1 145.1(16) . 2_646 ?
O2 O1 Cs2 96.8(13) . 4_566 ?
O2 O1 Cs2 131.4(16) . 2_646 ?
O2 O1 Cs3 62.2(12) . 3_656 ?
Nb1 O2 Cs1 100.3(8) . 4_566 ?
Nb1 O2 Cs3 110.2(8) . 3_656 ?
Cs3 O2 Cs1 140.2(5) 3_656 4_566 ?
O1 O2 Nb1 70.9(9) . . ?
O1 O2 Cs1 69.8(13) . 4_566 ?
O1 O2 Cs3 96.0(13) . 3_656 ?
Nb1 O3 Cs2 93.0(4) . 2_646 ?
Nb1 O3 Cs3 96.3(3) . 3_656 ?
Nb1 O3 Cs4 109.7(4) . 3_656 ?
Nb3 O3 Nb1 161.7(6) 3_656 . ?
Nb3 O3 Cs2 99.6(4) 3_656 2_646 ?
Nb3 O3 Cs3 101.2(4) 3_656 3_656 ?
Nb3 O3 Cs4 86.9(4) 3_656 3_656 ?
Cs2 O3 Cs4 73.3(4) 2_646 3_656 ?
Cs3 O3 Cs2 64.1(3) 3_656 2_646 ?
Cs3 O3 Cs4 16.0(2) 3_656 3_656 ?
Nb1 O4 Nb2 107.0(5) . . ?
Nb1 O4 Cs4 114.4(5) . 1_455 ?
Nb2 O4 Cs4 110.2(5) . 1_455 ?
Nb1 O5 Cs1 106.0(4) . 4_566 ?
Nb1 O5 Cs2 114.6(5) . 4_566 ?
Cs1 O5 Cs2 14.6(3) 4_566 4_566 ?
P1 O5 Nb1 128.2(5) . . ?
P1 O5 Cs1 124.3(4) . 4_566 ?
P1 O5 Cs2 117.2(5) . 4_566 ?
Nb2 O6 Nb1 103.6(4) . . ?
Nb2 O6 Nb3 106.0(4) . . ?
Nb3 O6 Nb1 142.7(4) . . ?
O8 O7 Nb2 68.0(6) . . ?
Nb2 O8 Cs1 102.4(4) . . ?
O7 O8 Nb2 68.1(5) . . ?
O7 O8 Cs1 99.1(6) . . ?
Nb2 O9 Nb3 105.4(4) . . ?
Nb2 O9 Cs1 116.7(4) . 4_565 ?
Nb2 O9 Cs2 130.0(4) . 4_565 ?
Nb3 O9 Cs1 110.5(3) . 4_565 ?
Nb3 O9 Cs2 101.5(4) . 4_565 ?
Cs1 O9 Cs2 13.6(2) 4_565 4_565 ?
Nb2 O10 Cs1 119.4(4) . . ?
Nb2 O10 Cs2 126.1(4) . . ?
Cs1 O10 Cs2 13.6(2) . . ?
P1 O10 Nb2 123.5(5) . . ?
P1 O10 Cs1 113.4(4) . . ?
P1 O10 Cs2 102.3(5) . . ?
P2 O11 Nb2 156.9(7) . . ?
P1 O12 Nb3 127.0(6) . . ?
Nb3 O13 Cs2 94.6(5) . 4_565 ?
Nb3 O13 Cs3 104.4(5) . . ?
Nb3 O13 Cs4 110.5(5) . . ?
Cs3 O13 Cs2 64.4(4) . 4_565 ?
Cs4 O13 Cs2 81.2(5) . 4_565 ?
Cs4 O13 Cs3 17.9(3) . . ?
O14 O13 Nb3 69.3(6) . . ?
O14 O13 Cs2 133.4(9) . 4_565 ?
O14 O13 Cs3 77.3(8) . . ?
O14 O13 Cs4 65.9(7) . . ?
Nb3 O14 Cs3 103.4(5) . . ?
Nb3 O14 Cs3 119.8(5) . 3_756 ?
Nb3 O14 Cs4 108.7(5) . 3_756 ?
Nb3 O14 Cs4 119.6(7) . . ?
Cs3 O14 Cs3 84.1(4) 3_756 . ?
Cs4 O14 Cs3 16.2(4) . . ?
Cs4 O14 Cs3 69.8(4) 3_756 . ?
Cs4 O14 Cs3 76.8(4) . 3_756 ?
Cs4 O14 Cs3 19.8(3) 3_756 3_756 ?
Cs4 O14 Cs4 66.8(5) . 3_756 ?
O13 O14 Nb3 66.6(6) . . ?
O13 O14 Cs3 161.4(10) . 3_756 ?
O13 O14 Cs3 77.4(8) . . ?
O13 O14 Cs4 85.0(8) . . ?
O13 O14 Cs4 144.8(10) . 3_756 ?
Cs2 O15 Cs1 12.1(2) . . ?
P1 O15 Cs1 90.6(5) . . ?
P1 O15 Cs2 96.1(5) . . ?
Nb3 O16 Cs3 109.2(4) 3_656 1_455 ?
Nb3 O16 Cs4 102.0(4) 3_656 1_455 ?
Cs4 O16 Cs3 18.5(3) 1_455 1_455 ?
P2 O16 Nb3 142.4(6) . 3_656 ?
P2 O16 Cs3 106.6(5) . 1_455 ?
P2 O16 Cs4 108.3(5) . 1_455 ?
P2 O17 Ni1 130.8(6) . . ?
Nb1 O18 Cs1 102.6(4) 3_656 4_565 ?
Nb1 O18 Cs2 91.0(4) 3_656 4_565 ?
Cs1 O18 Cs2 11.8(2) 4_565 4_565 ?
P2 O18 Nb1 142.7(6) . 3_656 ?
P2 O18 Cs1 108.3(5) . 4_565 ?
P2 O18 Cs2 117.9(5) . 4_565 ?
Cs4 O1W Cs3 19.7(3) 1_455 1_455 ?
Ni1 O1W Cs3 107.4(5) . 1_455 ?
Ni1 O1W Cs4 121.0(6) . 1_455 ?
Ni1 O2W Cs1 124.3(6) . 4_565 ?
Ni1 O3W Cs3 94.3(5) . 1_455 ?
Ni1 O5W Cs3 125.5(9) . 3_655 ?
Cs2 O6W Cs1 9.9(3) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1540344'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_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         '0.5(Co4 Cs6 Nb12 O96 P8), 2(O)'
_chemical_formula_sum            'Co2 Cs3 H28 Nb6 O50 P4'
_chemical_formula_weight         2026.15
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Cs Cs -0.3680 2.1192 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.455(3)
_cell_length_b                   20.296(5)
_cell_length_c                   10.704(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.406(4)
_cell_angle_gamma                90
_cell_volume                     2155.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6665
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.517
_shelx_estimated_absorpt_T_min   0.364
_exptl_absorpt_coefficient_mu    5.069
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1011 before and 0.0335 after correction.
The Ratio of minimum to maximum transmission is 0.6800.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.122
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1906
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11098
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.242
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3445
_reflns_number_total             3826
_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-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         3.851
_refine_diff_density_min         -3.324
_refine_diff_density_rms         0.301
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3826
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.041
_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)+(0.0871P)²+68.3615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1781
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: Cs1(0.65) Cs2(0.35) Cs3(0.5)
;
_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 0.43105(9) 0.05146(4) 0.70899(8) 0.0159(2) Uani 1 1 d . . . . .
Nb2 Nb 0.40059(9) 0.15616(4) 0.46604(8) 0.0164(3) Uani 1 1 d . . . . .
Nb3 Nb 0.70338(8) 0.08851(4) 0.53079(8) 0.0150(2) Uani 1 1 d . . . . .
Cs1 Cs 0.5227(4) 0.37033(14) 0.5844(3) 0.0866(12) Uani 0.65 1 d . . P A .
Cs2 Cs 0.6091(7) 0.3662(3) 0.6151(6) 0.0822(18) Uani 0.35 1 d . . P A 2
Cs3 Cs 0.9298(3) 0.02880(16) 0.2988(4) 0.0950(10) Uani 0.5 1 d . . P . .
Co1 Co 0.0600(2) 0.12575(11) 0.0313(3) 0.0758(10) Uani 1 1 d . . . . .
P1 P 0.6193(3) 0.18405(12) 0.7437(3) 0.0203(6) Uani 1 1 d . . . . .
P2 P 0.2753(3) 0.03209(12) 0.2419(2) 0.0158(5) Uani 1 1 d . . . . .
O1 O 0.4086(11) 0.0239(6) 0.8754(10) 0.053(3) Uani 1 1 d . . . . .
O2 O 0.3036(11) 0.0672(5) 0.8024(11) 0.052(3) Uani 1 1 d . . . . .
O3 O 0.3423(7) -0.0229(3) 0.6008(7) 0.0214(15) Uani 1 1 d . . . . .
O4 O 0.3030(7) 0.1171(4) 0.5863(8) 0.0252(16) Uani 1 1 d . . . . .
O5 O 0.5556(8) 0.1285(4) 0.8043(7) 0.0245(16) Uani 1 1 d . . . . .
O6 O 0.5172(7) 0.0785(3) 0.5630(6) 0.0143(13) Uani 1 1 d . . . . .
O7 O 0.2476(8) 0.2195(4) 0.4161(8) 0.0297(18) Uani 1 1 d . . . . .
O8 O 0.3532(8) 0.2353(4) 0.3550(8) 0.0301(18) Uani 1 1 d . . . . .
O9 O 0.5719(7) 0.1583(3) 0.4106(7) 0.0199(15) Uani 1 1 d . . . . .
O10 O 0.5058(7) 0.2119(3) 0.6227(7) 0.0216(15) Uani 1 1 d . . . . .
O11 O 0.3079(8) 0.0982(4) 0.3185(7) 0.0253(17) Uani 1 1 d . . . . .
O12 O 0.7299(7) 0.1548(3) 0.6916(7) 0.0217(15) Uani 1 1 d . . . . .
O13 O 0.8259(8) 0.1402(4) 0.4638(9) 0.0308(18) Uani 1 1 d . . . . .
O14 O 0.9008(8) 0.0904(4) 0.5609(8) 0.0298(18) Uani 1 1 d . . . . .
O15 O 0.6786(8) 0.2377(4) 0.8425(8) 0.0307(18) Uani 1 1 d . . . . .
O16 O 0.2289(8) -0.0179(4) 0.3259(8) 0.0254(16) Uani 1 1 d . . . . .
O17 O 0.1647(7) 0.0435(4) 0.1151(7) 0.0233(16) Uani 1 1 d . . . . .
O18 O 0.4038(8) 0.0082(4) 0.2160(7) 0.0233(16) Uani 1 1 d . . . . .
O1W O 0.0286(15) 0.1572(7) 0.2192(15) 0.082(4) Uiso 1 1 d . . . . .
O2W O 0.2386(14) 0.1831(7) 0.0850(14) 0.078(4) Uiso 1 1 d . . . . .
O3W O -0.1253(12) 0.0780(6) 0.0037(12) 0.062(3) Uiso 1 1 d . . . . .
O4W O -0.0411(19) 0.2170(10) -0.0430(19) 0.113(6) Uiso 1 1 d . . . . .
O5W O 0.052(2) 0.0955(11) -0.148(2) 0.126(7) Uiso 1 1 d . . . . .
O6W O 0.800(2) 0.2889(12) 0.616(2) 0.144(8) Uiso 1 1 d . . . . .
O7W O 0.1066(11) 0.1840(5) 0.6488(11) 0.051(3) Uiso 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 Nb2 3.2950(14) . ?
Nb1 Cs1 4.141(3) 4_566 ?
Nb1 Cs1 4.239(3) 2_646 ?
Nb1 Cs2 4.284(6) 2_646 ?
Nb1 Cs3 4.086(3) 3_656 ?
Nb1 O1 1.950(9) . ?
Nb1 O2 1.928(10) . ?
Nb1 O3 1.949(7) . ?
Nb1 O4 2.045(8) . ?
Nb1 O5 2.084(8) . ?
Nb1 O6 2.108(7) . ?
Nb1 O18 2.053(7) 3_656 ?
Nb2 Nb3 3.3169(14) . ?
Nb2 O4 2.038(8) . ?
Nb2 O6 2.061(6) . ?
Nb2 O7 1.989(8) . ?
Nb2 O8 1.965(8) . ?
Nb2 O9 2.057(7) . ?
Nb2 O10 2.034(7) . ?
Nb2 O11 1.962(7) . ?
Nb3 Cs2 4.341(6) 4_565 ?
Nb3 Cs3 4.117(3) . ?
Nb3 Cs3 4.392(3) 3_756 ?
Nb3 O3 1.887(7) 3_656 ?
Nb3 O6 2.091(7) . ?
Nb3 O9 2.106(7) . ?
Nb3 O12 2.132(7) . ?
Nb3 O13 1.958(8) . ?
Nb3 O14 1.986(8) . ?
Nb3 O16 2.055(7) 3_656 ?
Cs1 Cs2 0.862(7) . ?
Cs1 P2 4.026(4) 4_566 ?
Cs1 O1 3.197(12) 2_656 ?
Cs1 O1 3.058(12) 4_565 ?
Cs1 O2 3.405(12) 4_565 ?
Cs1 O5 3.124(8) 4_565 ?
Cs1 O8 3.733(9) . ?
Cs1 O9 3.415(8) 4_566 ?
Cs1 O10 3.254(7) . ?
Cs1 O18 3.273(8) 4_566 ?
Cs1 O2W 3.164(15) 4_566 ?
Cs1 O6W 3.26(2) . ?
Cs2 O1 3.543(13) 4_565 ?
Cs2 O1 3.209(13) 2_656 ?
Cs2 O3 3.688(9) 2_656 ?
Cs2 O5 3.197(9) 4_565 ?
Cs2 O9 3.344(9) 4_566 ?
Cs2 O10 3.323(9) . ?
Cs2 O13 3.707(11) 4_566 ?
Cs2 O15 3.484(10) . ?
Cs2 O18 3.706(10) 4_566 ?
Cs2 O3W 3.537(14) 4_666 ?
Cs2 O6W 2.54(3) . ?
Cs3 P2 3.849(4) 1_655 ?
Cs3 O1 3.602(12) 3_656 ?
Cs3 O2 3.043(12) 3_656 ?
Cs3 O3 3.346(8) 3_656 ?
Cs3 O13 3.259(9) . ?
Cs3 O14 3.172(10) . ?
Cs3 O14 3.093(8) 3_756 ?
Cs3 O16 3.192(8) 1_655 ?
Cs3 O17 3.611(8) 1_655 ?
Cs3 O1W 3.024(15) 1_655 ?
Cs3 O3W 3.187(13) 1_655 ?
Cs3 O5W 3.03(2) 3_655 ?
Co1 Cs3 4.048(4) 1_455 ?
Co1 O17 2.042(8) . ?
Co1 O1W 2.230(15) . ?
Co1 O2W 2.120(15) . ?
Co1 O3W 2.102(12) . ?
Co1 O4W 2.16(2) . ?
Co1 O5W 1.99(2) . ?
P1 Cs1 4.226(4) 4_566 ?
P1 Cs2 4.138(6) 4_566 ?
P1 O5 1.551(8) . ?
P1 O10 1.560(7) . ?
P1 O12 1.552(8) . ?
P1 O15 1.509(8) . ?
P2 Cs1 4.026(4) 4_565 ?
P2 Cs3 3.849(4) 1_455 ?
P2 O11 1.554(7) . ?
P2 O16 1.533(8) . ?
P2 O17 1.497(7) . ?
P2 O18 1.534(8) . ?
O1 Cs1 3.058(12) 4_566 ?
O1 Cs1 3.197(12) 2_646 ?
O1 Cs2 3.543(13) 4_566 ?
O1 Cs2 3.209(13) 2_646 ?
O1 Cs3 3.602(12) 3_656 ?
O1 O2 1.431(15) . ?
O2 Cs1 3.405(12) 4_566 ?
O2 Cs3 3.043(12) 3_656 ?
O3 Nb3 1.887(7) 3_656 ?
O3 Cs2 3.688(9) 2_646 ?
O3 Cs3 3.346(8) 3_656 ?
O5 Cs1 3.124(8) 4_566 ?
O5 Cs2 3.197(9) 4_566 ?
O7 O8 1.485(12) . ?
O9 Cs1 3.415(8) 4_565 ?
O9 Cs2 3.344(9) 4_565 ?
O13 Cs2 3.707(11) 4_565 ?
O13 O14 1.483(11) . ?
O14 Cs3 3.093(8) 3_756 ?
O16 Nb3 2.055(7) 3_656 ?
O16 Cs3 3.192(8) 1_455 ?
O17 Cs3 3.611(8) 1_455 ?
O18 Nb1 2.053(7) 3_656 ?
O18 Cs1 3.273(8) 4_565 ?
O18 Cs2 3.706(10) 4_565 ?
O1W Cs3 3.024(15) 1_455 ?
O2W Cs1 3.164(15) 4_565 ?
O3W Cs2 3.537(14) 4_465 ?
O3W Cs3 3.187(13) 1_455 ?
O5W Cs3 3.03(2) 3_655 ?

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
Nb2 Nb1 Cs1 159.70(5) . 2_646 ?
Nb2 Nb1 Cs1 116.98(5) . 4_566 ?
Nb2 Nb1 Cs2 156.11(8) . 2_646 ?
Nb2 Nb1 Cs3 112.48(6) . 3_656 ?
Cs1 Nb1 Cs1 82.69(6) 4_566 2_646 ?
Cs1 Nb1 Cs2 11.59(9) 2_646 2_646 ?
Cs1 Nb1 Cs2 86.26(9) 4_566 2_646 ?
Cs3 Nb1 Cs1 67.50(7) 3_656 2_646 ?
Cs3 Nb1 Cs1 95.85(8) 3_656 4_566 ?
Cs3 Nb1 Cs2 56.03(11) 3_656 2_646 ?
O1 Nb1 Nb2 153.7(3) . . ?
O1 Nb1 Cs1 44.1(4) . 4_566 ?
O1 Nb1 Cs1 45.7(4) . 2_646 ?
O1 Nb1 Cs2 44.8(4) . 2_646 ?
O1 Nb1 Cs3 61.8(3) . 3_656 ?
O1 Nb1 O4 122.0(4) . . ?
O1 Nb1 O5 90.3(4) . . ?
O1 Nb1 O6 162.6(4) . . ?
O1 Nb1 O18 78.6(4) . 3_656 ?
O2 Nb1 Nb2 113.1(3) . . ?
O2 Nb1 Cs1 81.8(3) . 2_646 ?
O2 Nb1 Cs1 54.5(4) . 4_566 ?
O2 Nb1 Cs2 74.8(3) . 2_646 ?
O2 Nb1 Cs3 44.9(4) . 3_656 ?
O2 Nb1 O1 43.3(4) . . ?
O2 Nb1 O3 99.2(4) . . ?
O2 Nb1 O4 78.8(4) . . ?
O2 Nb1 O5 92.8(4) . . ?
O2 Nb1 O6 150.3(4) . . ?
O2 Nb1 O18 121.9(4) . 3_656 ?
O3 Nb1 Nb2 96.9(2) . . ?
O3 Nb1 Cs1 66.0(2) . 2_646 ?
O3 Nb1 Cs1 142.6(2) . 4_566 ?
O3 Nb1 Cs2 59.2(2) . 2_646 ?
O3 Nb1 Cs3 54.3(2) . 3_656 ?
O3 Nb1 O1 98.6(4) . . ?
O3 Nb1 O4 91.8(3) . . ?
O3 Nb1 O5 168.0(3) . . ?
O3 Nb1 O6 89.7(3) . . ?
O3 Nb1 O18 87.7(3) . 3_656 ?
O4 Nb1 Nb2 36.1(2) . . ?
O4 Nb1 Cs1 106.1(2) . 4_566 ?
O4 Nb1 Cs1 147.6(2) . 2_646 ?
O4 Nb1 Cs2 136.0(2) . 2_646 ?
O4 Nb1 Cs3 80.4(2) . 3_656 ?
O4 Nb1 O5 90.4(3) . . ?
O4 Nb1 O6 72.6(3) . . ?
O4 Nb1 O18 159.1(3) . 3_656 ?
O5 Nb1 Nb2 78.0(2) . . ?
O5 Nb1 Cs1 47.2(2) . 4_566 ?
O5 Nb1 Cs1 116.4(2) . 2_646 ?
O5 Nb1 Cs2 125.2(2) . 2_646 ?
O5 Nb1 Cs3 137.7(2) . 3_656 ?
O5 Nb1 O6 79.7(3) . . ?
O6 Nb1 Nb2 37.30(18) . . ?
O6 Nb1 Cs1 126.69(18) . 4_566 ?
O6 Nb1 Cs1 127.41(18) . 2_646 ?
O6 Nb1 Cs2 132.70(19) . 2_646 ?
O6 Nb1 Cs3 134.14(19) . 3_656 ?
O18 Nb1 Nb2 123.3(2) 3_656 . ?
O18 Nb1 Cs1 48.8(2) 3_656 2_646 ?
O18 Nb1 Cs1 86.5(2) 3_656 4_566 ?
O18 Nb1 Cs2 59.8(2) 3_656 2_646 ?
O18 Nb1 Cs3 115.5(2) 3_656 3_656 ?
O18 Nb1 O5 86.1(3) 3_656 . ?
O18 Nb1 O6 86.6(3) 3_656 . ?
Nb1 Nb2 Nb3 73.75(3) . . ?
O4 Nb2 Nb1 36.3(2) . . ?
O4 Nb2 Nb3 110.0(2) . . ?
O4 Nb2 O6 73.7(3) . . ?
O4 Nb2 O9 147.7(3) . . ?
O6 Nb2 Nb1 38.30(18) . . ?
O6 Nb2 Nb3 37.29(19) . . ?
O7 Nb2 Nb1 119.9(2) . . ?
O7 Nb2 Nb3 163.1(2) . . ?
O7 Nb2 O4 84.3(3) . . ?
O7 Nb2 O6 158.0(3) . . ?
O7 Nb2 O9 127.5(3) . . ?
O7 Nb2 O10 92.4(3) . . ?
O8 Nb2 Nb1 161.3(2) . . ?
O8 Nb2 Nb3 120.4(2) . . ?
O8 Nb2 O4 128.2(3) . . ?
O8 Nb2 O6 157.7(3) . . ?
O8 Nb2 O7 44.1(3) . . ?
O8 Nb2 O9 83.4(3) . . ?
O8 Nb2 O10 90.7(3) . . ?
O9 Nb2 Nb1 111.42(19) . . ?
O9 Nb2 Nb3 37.68(19) . . ?
O9 Nb2 O6 74.4(3) . . ?
O10 Nb2 Nb1 79.4(2) . . ?
O10 Nb2 Nb3 80.0(2) . . ?
O10 Nb2 O4 86.8(3) . . ?
O10 Nb2 O6 86.0(3) . . ?
O10 Nb2 O9 86.1(3) . . ?
O11 Nb2 Nb1 98.6(2) . . ?
O11 Nb2 Nb3 96.7(2) . . ?
O11 Nb2 O4 93.3(3) . . ?
O11 Nb2 O6 90.6(3) . . ?
O11 Nb2 O7 91.2(3) . . ?
O11 Nb2 O8 92.1(3) . . ?
O11 Nb2 O9 92.0(3) . . ?
O11 Nb2 O10 176.4(3) . . ?
Nb2 Nb3 Cs2 78.77(9) . 4_565 ?
Nb2 Nb3 Cs3 164.14(5) . 3_756 ?
Nb2 Nb3 Cs3 133.51(6) . . ?
Cs2 Nb3 Cs3 115.24(10) 4_565 3_756 ?
Cs3 Nb3 Cs2 55.38(10) . 4_565 ?
Cs3 Nb3 Cs3 59.86(9) . 3_756 ?
O3 Nb3 Nb2 97.8(2) 3_656 . ?
O3 Nb3 Cs2 57.5(2) 3_656 4_565 ?
O3 Nb3 Cs3 84.8(2) 3_656 3_756 ?
O3 Nb3 Cs3 53.2(2) 3_656 . ?
O3 Nb3 O6 91.4(3) 3_656 . ?
O3 Nb3 O9 93.2(3) 3_656 . ?
O3 Nb3 O12 170.2(3) 3_656 . ?
O3 Nb3 O13 98.4(3) 3_656 . ?
O3 Nb3 O14 98.0(3) 3_656 . ?
O3 Nb3 O16 90.6(3) 3_656 3_656 ?
O6 Nb3 Nb2 36.68(18) . . ?
O6 Nb3 Cs2 105.5(2) . 4_565 ?
O6 Nb3 Cs3 127.96(18) . 3_756 ?
O6 Nb3 Cs3 144.40(18) . . ?
O6 Nb3 O9 72.8(3) . . ?
O6 Nb3 O12 79.6(3) . . ?
O9 Nb3 Nb2 36.7(2) . . ?
O9 Nb3 Cs2 48.6(2) . 4_565 ?
O9 Nb3 Cs3 159.1(2) . 3_756 ?
O9 Nb3 Cs3 102.6(2) . . ?
O9 Nb3 O12 87.8(3) . . ?
O12 Nb3 Nb2 77.29(19) . . ?
O12 Nb3 Cs2 128.6(2) . 4_565 ?
O12 Nb3 Cs3 97.6(2) . 3_756 ?
O12 Nb3 Cs3 136.0(2) . . ?
O13 Nb3 Nb2 113.2(2) . . ?
O13 Nb3 Cs2 58.3(3) . 4_565 ?
O13 Nb3 Cs3 81.7(2) . 3_756 ?
O13 Nb3 Cs3 50.9(3) . . ?
O13 Nb3 O6 149.7(3) . . ?
O13 Nb3 O9 78.0(3) . . ?
O13 Nb3 O12 91.4(3) . . ?
O13 Nb3 O14 44.2(3) . . ?
O13 Nb3 O16 122.4(3) . 3_656 ?
O14 Nb3 Nb2 154.2(2) . . ?
O14 Nb3 Cs2 92.9(3) . 4_565 ?
O14 Nb3 Cs3 48.5(3) . . ?
O14 Nb3 Cs3 38.4(2) . 3_756 ?
O14 Nb3 O6 161.6(3) . . ?
O14 Nb3 O9 122.0(3) . . ?
O14 Nb3 O12 89.6(3) . . ?
O14 Nb3 O16 78.3(3) . 3_656 ?
O16 Nb3 Nb2 121.7(2) 3_656 . ?
O16 Nb3 Cs2 145.7(2) 3_656 4_565 ?
O16 Nb3 Cs3 42.4(2) 3_656 3_756 ?
O16 Nb3 Cs3 96.7(2) 3_656 . ?
O16 Nb3 O6 85.9(3) 3_656 . ?
O16 Nb3 O9 158.4(3) 3_656 . ?
O16 Nb3 O12 84.9(3) 3_656 . ?
Cs2 Cs1 P2 128.5(6) . 4_566 ?
Cs2 Cs1 O1 83.1(6) . 2_656 ?
Cs2 Cs1 O1 117.8(6) . 4_565 ?
Cs2 Cs1 O2 134.8(6) . 4_565 ?
Cs2 Cs1 O5 87.0(5) . 4_565 ?
Cs2 Cs1 O8 113.7(6) . . ?
Cs2 Cs1 O9 78.0(5) . 4_566 ?
Cs2 Cs1 O10 87.0(5) . . ?
Cs2 Cs1 O18 113.8(6) . 4_566 ?
Cs2 Cs1 O2W 146.8(6) . 4_566 ?
Cs2 Cs1 O6W 28.5(6) . . ?
O1 Cs1 P2 67.08(19) 2_656 4_566 ?
O1 Cs1 P2 78.9(2) 4_565 4_566 ?
O1 Cs1 O1 55.5(3) 4_565 2_656 ?
O1 Cs1 O2 79.4(3) 2_656 4_565 ?
O1 Cs1 O2 24.8(3) 4_565 4_565 ?
O1 Cs1 O5 55.1(2) 4_565 4_565 ?
O1 Cs1 O8 92.3(2) 4_565 . ?
O1 Cs1 O8 147.6(2) 2_656 . ?
O1 Cs1 O9 94.2(2) 2_656 4_566 ?
O1 Cs1 O9 140.0(2) 4_565 4_566 ?
O1 Cs1 O10 164.9(3) 2_656 . ?
O1 Cs1 O10 139.6(3) 4_565 . ?
O1 Cs1 O18 70.9(2) 4_565 4_566 ?
O1 Cs1 O18 46.2(2) 2_656 4_566 ?
O1 Cs1 O2W 95.3(3) 4_565 4_566 ?
O1 Cs1 O6W 109.0(5) 2_656 . ?
O1 Cs1 O6W 124.1(5) 4_565 . ?
O2 Cs1 P2 81.19(19) 4_565 4_566 ?
O2 Cs1 O8 69.1(2) 4_565 . ?
O2 Cs1 O9 144.3(2) 4_565 4_566 ?
O5 Cs1 P2 132.71(17) 4_565 4_566 ?
O5 Cs1 O1 91.9(2) 4_565 2_656 ?
O5 Cs1 O2 52.7(2) 4_565 4_565 ?
O5 Cs1 O8 63.10(19) 4_565 . ?
O5 Cs1 O9 162.9(2) 4_565 4_566 ?
O5 Cs1 O10 98.9(2) 4_565 . ?
O5 Cs1 O18 125.4(2) 4_565 4_566 ?
O5 Cs1 O2W 113.1(3) 4_565 4_566 ?
O5 Cs1 O6W 75.0(5) 4_565 . ?
O8 Cs1 P2 113.73(17) . 4_566 ?
O9 Cs1 P2 64.20(13) 4_566 4_566 ?
O9 Cs1 O8 115.75(19) 4_566 . ?
O10 Cs1 P2 111.45(17) . 4_566 ?
O10 Cs1 O2 115.6(2) . 4_565 ?
O10 Cs1 O8 47.44(18) . . ?
O10 Cs1 O9 72.51(18) . 4_566 ?
O10 Cs1 O18 130.3(2) . 4_566 ?
O10 Cs1 O6W 64.4(5) . . ?
O18 Cs1 P2 21.21(13) 4_566 4_566 ?
O18 Cs1 O2 82.0(2) 4_566 4_565 ?
O18 Cs1 O8 132.1(2) 4_566 . ?
O18 Cs1 O9 69.09(18) 4_566 4_566 ?
O2W Cs1 P2 55.9(3) 4_566 4_566 ?
O2W Cs1 O1 120.3(3) 4_566 2_656 ?
O2W Cs1 O2 76.1(3) 4_566 4_565 ?
O2W Cs1 O8 59.9(3) 4_566 . ?
O2W Cs1 O9 77.2(3) 4_566 4_566 ?
O2W Cs1 O10 64.7(3) 4_566 . ?
O2W Cs1 O18 76.9(3) 4_566 4_566 ?
O2W Cs1 O6W 129.1(5) 4_566 . ?
O6W Cs1 P2 150.8(4) . 4_566 ?
O6W Cs1 O2 127.5(5) . 4_565 ?
O6W Cs1 O8 85.3(5) . . ?
O6W Cs1 O9 88.0(5) . 4_566 ?
O6W Cs1 O18 141.5(5) . 4_566 ?
Cs1 Cs2 O1 81.5(6) . 2_656 ?
Cs1 Cs2 O1 49.7(5) . 4_565 ?
Cs1 Cs2 O3 96.4(6) . 2_656 ?
Cs1 Cs2 O5 77.4(5) . 4_565 ?
Cs1 Cs2 O9 87.4(5) . 4_566 ?
Cs1 Cs2 O10 78.0(5) . . ?
Cs1 Cs2 O13 128.4(6) . 4_566 ?
Cs1 Cs2 O15 107.6(6) . . ?
Cs1 Cs2 O18 53.9(5) . 4_566 ?
Cs1 Cs2 O3W 132.8(6) . 4_666 ?
Cs1 Cs2 O6W 142.2(9) . . ?
O1 Cs2 O1 50.8(3) 2_656 4_565 ?
O1 Cs2 O3 96.3(2) 4_565 2_656 ?
O1 Cs2 O3 50.2(2) 2_656 2_656 ?
O1 Cs2 O9 95.4(3) 2_656 4_566 ?
O1 Cs2 O10 156.5(3) 2_656 . ?
O1 Cs2 O13 91.5(3) 2_656 4_566 ?
O1 Cs2 O13 141.7(3) 4_565 4_566 ?
O1 Cs2 O15 136.5(3) 2_656 . ?
O1 Cs2 O18 42.3(2) 2_656 4_566 ?
O1 Cs2 O18 60.9(2) 4_565 4_566 ?
O1 Cs2 O3W 75.6(3) 2_656 4_666 ?
O3 Cs2 O13 46.35(18) 2_656 4_566 ?
O3 Cs2 O18 44.07(17) 2_656 4_566 ?
O5 Cs2 O1 90.4(3) 4_565 2_656 ?
O5 Cs2 O1 49.9(2) 4_565 4_565 ?
O5 Cs2 O3 140.5(2) 4_565 2_656 ?
O5 Cs2 O9 162.8(3) 4_565 4_566 ?
O5 Cs2 O10 96.1(2) 4_565 . ?
O5 Cs2 O13 154.1(3) 4_565 4_566 ?
O5 Cs2 O15 133.0(3) 4_565 . ?
O5 Cs2 O18 110.7(2) 4_565 4_566 ?
O5 Cs2 O3W 62.4(3) 4_565 4_666 ?
O9 Cs2 O1 124.1(3) 4_566 4_565 ?
O9 Cs2 O3 48.53(18) 4_566 2_656 ?
O9 Cs2 O13 42.20(19) 4_566 4_566 ?
O9 Cs2 O15 44.64(19) 4_566 . ?
O9 Cs2 O18 64.90(19) 4_566 4_566 ?
O9 Cs2 O3W 134.8(3) 4_566 4_666 ?
O10 Cs2 O1 119.3(3) . 4_565 ?
O10 Cs2 O3 121.1(2) . 2_656 ?
O10 Cs2 O9 72.6(2) . 4_566 ?
O10 Cs2 O13 92.4(2) . 4_566 ?
O10 Cs2 O15 43.53(18) . . ?
O10 Cs2 O18 114.8(2) . 4_566 ?
O10 Cs2 O3W 127.3(3) . 4_666 ?
O15 Cs2 O1 157.3(3) . 4_565 ?
O15 Cs2 O3 86.4(2) . 2_656 ?
O15 Cs2 O13 49.01(19) . 4_566 ?
O15 Cs2 O18 108.9(2) . 4_566 ?
O15 Cs2 O3W 117.5(3) . 4_666 ?
O18 Cs2 O13 87.5(2) 4_566 4_566 ?
O3W Cs2 O1 84.4(3) 4_666 4_565 ?
O3W Cs2 O3 99.4(3) 4_666 2_656 ?
O3W Cs2 O13 93.1(3) 4_666 4_566 ?
O3W Cs2 O18 117.8(3) 4_666 4_566 ?
O6W Cs2 O1 132.7(6) . 4_565 ?
O6W Cs2 O1 132.1(6) . 2_656 ?
O6W Cs2 O3 118.0(6) . 2_656 ?
O6W Cs2 O5 84.5(6) . 4_565 ?
O6W Cs2 O9 103.3(6) . 4_566 ?
O6W Cs2 O10 71.2(6) . . ?
O6W Cs2 O13 75.1(6) . 4_566 ?
O6W Cs2 O15 62.8(6) . . ?
O6W Cs2 O18 162.1(6) . 4_566 ?
O6W Cs2 O3W 59.9(6) . 4_666 ?
O1 Cs3 P2 137.80(19) 3_656 1_655 ?
O1 Cs3 O17 117.9(2) 3_656 1_655 ?
O2 Cs3 P2 130.0(2) 3_656 1_655 ?
O2 Cs3 O1 22.9(3) 3_656 3_656 ?
O2 Cs3 O3 54.8(2) 3_656 3_656 ?
O2 Cs3 O13 105.7(2) 3_656 . ?
O2 Cs3 O14 106.1(2) 3_656 . ?
O2 Cs3 O14 86.8(3) 3_656 3_756 ?
O2 Cs3 O16 119.7(3) 3_656 1_655 ?
O2 Cs3 O17 117.8(2) 3_656 1_655 ?
O2 Cs3 O3W 88.5(3) 3_656 1_655 ?
O3 Cs3 P2 170.83(18) 3_656 1_655 ?
O3 Cs3 O1 50.2(2) 3_656 3_656 ?
O3 Cs3 O17 166.3(2) 3_656 1_655 ?
O13 Cs3 P2 124.32(17) . 1_655 ?
O13 Cs3 O1 92.6(2) . 3_656 ?
O13 Cs3 O3 52.28(19) . 3_656 ?
O13 Cs3 O17 129.7(2) . 1_655 ?
O14 Cs3 P2 119.33(18) . 1_655 ?
O14 Cs3 P2 70.62(16) 3_756 1_655 ?
O14 Cs3 O1 102.8(2) . 3_656 ?
O14 Cs3 O1 109.7(3) 3_756 3_656 ?
O14 Cs3 O3 53.24(19) . 3_656 ?
O14 Cs3 O3 103.3(2) 3_756 3_656 ?
O14 Cs3 O13 26.61(19) . . ?
O14 Cs3 O13 121.1(2) 3_756 . ?
O14 Cs3 O14 94.5(2) 3_756 . ?
O14 Cs3 O16 47.9(2) 3_756 1_655 ?
O14 Cs3 O16 113.7(2) . 1_655 ?
O14 Cs3 O17 136.1(2) . 1_655 ?
O14 Cs3 O17 86.9(2) 3_756 1_655 ?
O14 Cs3 O3W 128.5(3) 3_756 1_655 ?
O14 Cs3 O3W 135.7(3) . 1_655 ?
O16 Cs3 P2 22.78(14) 1_655 1_655 ?
O16 Cs3 O1 137.1(3) 1_655 3_656 ?
O16 Cs3 O3 150.3(2) 1_655 3_656 ?
O16 Cs3 O13 129.9(2) 1_655 . ?
O16 Cs3 O17 42.15(18) 1_655 1_655 ?
O17 Cs3 P2 22.86(12) 1_655 1_655 ?
O1W Cs3 P2 61.3(3) 1_655 1_655 ?
O1W Cs3 O1 118.5(3) 1_655 3_656 ?
O1W Cs3 O2 139.3(4) 1_655 3_656 ?
O1W Cs3 O3 121.5(3) 1_655 3_656 ?
O1W Cs3 O13 75.9(3) 1_655 . ?
O1W Cs3 O14 92.7(3) 1_655 . ?
O1W Cs3 O14 128.1(3) 1_655 3_756 ?
O1W Cs3 O16 82.5(3) 1_655 1_655 ?
O1W Cs3 O17 54.8(3) 1_655 1_655 ?
O1W Cs3 O3W 54.7(4) 1_655 1_655 ?
O1W Cs3 O5W 118.8(5) 1_655 3_655 ?
O3W Cs3 P2 73.9(2) 1_655 1_655 ?
O3W Cs3 O1 74.9(3) 1_655 3_656 ?
O3W Cs3 O3 115.1(3) 1_655 3_656 ?
O3W Cs3 O13 109.5(3) 1_655 . ?
O3W Cs3 O16 92.8(3) 1_655 1_655 ?
O3W Cs3 O17 51.4(2) 1_655 1_655 ?
O5W Cs3 P2 73.1(4) 3_655 1_655 ?
O5W Cs3 O1 72.3(5) 3_655 3_656 ?
O5W Cs3 O2 57.1(5) 3_655 3_656 ?
O5W Cs3 O3 110.2(4) 3_655 3_656 ?
O5W Cs3 O13 162.4(4) 3_655 . ?
O5W Cs3 O14 59.0(5) 3_655 3_756 ?
O5W Cs3 O14 147.0(5) 3_655 . ?
O5W Cs3 O16 64.9(4) 3_655 1_655 ?
O5W Cs3 O17 67.1(4) 3_655 1_655 ?
O5W Cs3 O3W 75.8(5) 3_655 1_655 ?
O17 Co1 Cs3 63.0(2) . 1_455 ?
O17 Co1 O1W 92.8(5) . . ?
O17 Co1 O2W 91.4(5) . . ?
O17 Co1 O3W 91.6(4) . . ?
O17 Co1 O4W 175.3(6) . . ?
O1W Co1 Cs3 47.4(4) . 1_455 ?
O2W Co1 Cs3 122.6(4) . 1_455 ?
O2W Co1 O1W 88.1(6) . . ?
O2W Co1 O4W 85.2(7) . . ?
O3W Co1 Cs3 51.3(4) . 1_455 ?
O3W Co1 O1W 82.4(5) . . ?
O3W Co1 O2W 170.1(6) . . ?
O3W Co1 O4W 91.3(6) . . ?
O4W Co1 Cs3 116.3(5) . 1_455 ?
O4W Co1 O1W 83.8(7) . . ?
O5W Co1 Cs3 127.6(7) . 1_455 ?
O5W Co1 O17 91.5(7) . . ?
O5W Co1 O1W 169.5(7) . . ?
O5W Co1 O2W 101.4(8) . . ?
O5W Co1 O3W 87.9(7) . . ?
O5W Co1 O4W 92.4(8) . . ?
Cs1 P1 Cs1 120.02(10) . 4_566 ?
Cs2 P1 Cs1 122.96(11) 4_566 . ?
Cs2 P1 Cs1 11.77(9) 4_566 4_566 ?
Cs2 P1 Cs1 124.04(12) . 4_566 ?
Cs2 P1 Cs1 11.91(10) . . ?
Cs2 P1 Cs2 124.17(12) . 4_566 ?
O5 P1 Cs1 139.0(3) . . ?
O5 P1 Cs1 36.7(3) . 4_566 ?
O5 P1 Cs2 149.4(3) . . ?
O5 P1 Cs2 43.5(3) . 4_566 ?
O5 P1 O10 107.2(4) . . ?
O5 P1 O12 109.8(4) . . ?
O10 P1 Cs1 119.0(3) . 4_566 ?
O10 P1 Cs1 45.9(3) . . ?
O10 P1 Cs2 130.0(3) . 4_566 ?
O10 P1 Cs2 55.9(3) . . ?
O12 P1 Cs1 128.2(3) . 4_566 ?
O12 P1 Cs1 108.3(3) . . ?
O12 P1 Cs2 119.9(3) . 4_566 ?
O12 P1 Cs2 100.1(3) . . ?
O12 P1 O10 107.3(4) . . ?
O15 P1 Cs1 75.0(4) . 4_566 ?
O15 P1 Cs1 67.8(3) . . ?
O15 P1 Cs2 68.5(4) . 4_566 ?
O15 P1 Cs2 61.7(3) . . ?
O15 P1 O5 111.5(5) . . ?
O15 P1 O10 110.9(4) . . ?
O15 P1 O12 109.9(4) . . ?
Cs3 P2 Cs1 146.51(10) 1_455 4_565 ?
O11 P2 Cs1 74.5(3) . 4_565 ?
O11 P2 Cs3 89.5(3) . 1_455 ?
O16 P2 Cs1 159.3(3) . 4_565 ?
O16 P2 Cs3 53.7(3) . 1_455 ?
O16 P2 O11 108.7(5) . . ?
O16 P2 O18 110.8(4) . . ?
O17 P2 Cs1 87.6(3) . 4_565 ?
O17 P2 Cs3 69.6(3) . 1_455 ?
O17 P2 O11 108.8(4) . . ?
O17 P2 O16 109.7(4) . . ?
O17 P2 O18 110.8(4) . . ?
O18 P2 Cs1 50.6(3) . 4_565 ?
O18 P2 Cs3 160.5(3) . 1_455 ?
O18 P2 O11 108.0(4) . . ?
Nb1 O1 Cs1 108.4(4) . 2_646 ?
Nb1 O1 Cs1 109.6(5) . 4_566 ?
Nb1 O1 Cs2 105.5(5) . 4_566 ?
Nb1 O1 Cs2 109.9(5) . 2_646 ?
Nb1 O1 Cs3 89.7(4) . 3_656 ?
Cs1 O1 Cs1 124.5(3) 4_566 2_646 ?
Cs1 O1 Cs2 117.4(3) 2_646 4_566 ?
Cs1 O1 Cs2 15.46(13) 2_646 2_646 ?
Cs1 O1 Cs2 133.6(4) 4_566 2_646 ?
Cs1 O1 Cs2 12.42(14) 4_566 4_566 ?
Cs1 O1 Cs3 85.5(3) 2_646 3_656 ?
Cs1 O1 Cs3 132.8(3) 4_566 3_656 ?
Cs2 O1 Cs2 129.2(3) 2_646 4_566 ?
Cs2 O1 Cs3 70.3(3) 2_646 3_656 ?
Cs2 O1 Cs3 145.2(3) 4_566 3_656 ?
O2 O1 Nb1 67.5(5) . . ?
O2 O1 Cs1 140.7(8) . 2_646 ?
O2 O1 Cs1 91.3(7) . 4_566 ?
O2 O1 Cs2 126.0(8) . 2_646 ?
O2 O1 Cs2 100.7(7) . 4_566 ?
O2 O1 Cs3 56.0(6) . 3_656 ?
Nb1 O2 Cs1 98.0(4) . 4_566 ?
Nb1 O2 Cs3 108.5(5) . 3_656 ?
Cs3 O2 Cs1 142.5(4) 3_656 4_566 ?
O1 O2 Nb1 69.2(5) . . ?
O1 O2 Cs1 63.8(6) . 4_566 ?
O1 O2 Cs3 101.1(7) . 3_656 ?
Nb1 O3 Cs2 93.8(3) . 2_646 ?
Nb1 O3 Cs3 97.5(3) . 3_656 ?
Nb3 O3 Nb1 161.9(4) 3_656 . ?
Nb3 O3 Cs2 96.9(3) 3_656 2_646 ?
Nb3 O3 Cs3 100.0(3) 3_656 3_656 ?
Cs3 O3 Cs2 67.85(18) 3_656 2_646 ?
Nb2 O4 Nb1 107.6(3) . . ?
Nb1 O5 Cs1 103.5(3) . 4_566 ?
Nb1 O5 Cs2 114.3(3) . 4_566 ?
Cs1 O5 Cs2 15.62(12) 4_566 4_566 ?
P1 O5 Nb1 128.7(4) . . ?
P1 O5 Cs1 126.0(4) . 4_566 ?
P1 O5 Cs2 117.0(4) . 4_566 ?
Nb2 O6 Nb1 104.4(3) . . ?
Nb2 O6 Nb3 106.0(3) . . ?
Nb3 O6 Nb1 141.7(3) . . ?
O8 O7 Nb2 67.1(4) . . ?
Nb2 O8 Cs1 103.0(3) . . ?
O7 O8 Nb2 68.8(4) . . ?
O7 O8 Cs1 97.6(5) . . ?
Nb2 O9 Nb3 105.6(3) . . ?
Nb2 O9 Cs1 115.3(3) . 4_565 ?
Nb2 O9 Cs2 129.9(3) . 4_565 ?
Nb3 O9 Cs1 111.6(3) . 4_565 ?
Nb3 O9 Cs2 103.2(3) . 4_565 ?
Cs2 O9 Cs1 14.60(12) 4_565 4_565 ?
Nb2 O10 Cs1 118.8(3) . . ?
Nb2 O10 Cs2 126.8(3) . . ?
Cs1 O10 Cs2 15.01(11) . . ?
P1 O10 Nb2 123.7(4) . . ?
P1 O10 Cs1 113.9(3) . . ?
P1 O10 Cs2 101.2(3) . . ?
P2 O11 Nb2 155.9(5) . . ?
P1 O12 Nb3 127.6(4) . . ?
Nb3 O13 Cs2 95.0(3) . 4_565 ?
Nb3 O13 Cs3 101.3(3) . . ?
Cs3 O13 Cs2 68.4(2) . 4_565 ?
O14 O13 Nb3 68.9(4) . . ?
O14 O13 Cs2 134.5(6) . 4_565 ?
O14 O13 Cs3 73.4(5) . . ?
Nb3 O14 Cs3 103.5(3) . . ?
Nb3 O14 Cs3 118.0(3) . 3_756 ?
Cs3 O14 Cs3 85.5(2) 3_756 . ?
O13 O14 Nb3 66.9(4) . . ?
O13 O14 Cs3 165.4(6) . 3_756 ?
O13 O14 Cs3 80.0(5) . . ?
P1 O15 Cs2 95.8(4) . . ?
Nb3 O16 Cs3 111.8(3) 3_656 1_455 ?
P2 O16 Nb3 143.2(5) . 3_656 ?
P2 O16 Cs3 103.5(3) . 1_455 ?
Co1 O17 Cs3 86.8(3) . 1_455 ?
P2 O17 Cs3 87.6(3) . 1_455 ?
P2 O17 Co1 132.7(5) . . ?
Nb1 O18 Cs1 103.0(3) 3_656 4_565 ?
Nb1 O18 Cs2 91.5(3) 3_656 4_565 ?
Cs1 O18 Cs2 12.29(13) 4_565 4_565 ?
P2 O18 Nb1 142.4(5) . 3_656 ?
P2 O18 Cs1 108.2(3) . 4_565 ?
P2 O18 Cs2 117.1(4) . 4_565 ?
Co1 O1W Cs3 99.7(5) . 1_455 ?
Co1 O2W Cs1 124.0(6) . 4_565 ?
Cs3 O3W Cs2 71.4(3) 1_455 4_465 ?
Co1 O3W Cs2 126.3(5) . 4_465 ?
Co1 O3W Cs3 97.7(4) . 1_455 ?
Co1 O5W Cs3 141.1(10) . 3_655 ?
Cs2 O6W Cs1 9.3(2) . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1540346'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_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         '0.5(Cs6 Nb12 O95 P8 Zn4), 2(O)'
_chemical_formula_sum            'Cs3 H28 Nb6 O50 P4 Zn2'
_chemical_formula_weight         2039.03
_chemical_melting_point          ?
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
Cs Cs -0.3680 2.1192 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.558(4)
_cell_length_b                   20.153(7)
_cell_length_c                   10.614(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.375(5)
_cell_angle_gamma                90
_cell_volume                     2130.4(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.224
_exptl_absorpt_coefficient_mu    5.475
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1306 before and 0.0365 after correction.
The Ratio of minimum to maximum transmission is 0.6200.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.179
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1918
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.016
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10850
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.021
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                3418
_reflns_number_total             3782
_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-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         3.593
_refine_diff_density_min         -2.722
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3782
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.038
_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)+(0.0801P)²+38.7921P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1528
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Fixed Sof: Cs1(0.9) Cs1'(0.1) Cs2(0.5) O5W(0.5) O8W(0.25)
;
_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 0.59751(8) 0.15569(4) 0.03418(7) 0.0209(2) Uani 1 1 d . . . . .
Nb2 Nb 0.29785(7) 0.08802(4) -0.03594(8) 0.0205(2) Uani 1 1 d . . . . .
Nb3 Nb 0.56996(8) 0.05173(4) -0.20748(7) 0.0223(2) Uani 1 1 d . . . . .
Zn1 Zn 0.92884(16) 0.12915(8) 0.46854(16) 0.0584(4) Uani 1 1 d . . . . .
P1 P 0.3814(2) 0.18323(11) -0.2491(2) 0.0277(5) Uani 1 1 d . . . . .
P2 P 0.7202(2) 0.03272(11) 0.2626(2) 0.0218(5) Uani 1 1 d . . . . .
Cs1 Cs 0.4621(2) 0.13112(5) 0.40627(11) 0.0953(6) Uani 0.9 1 d . . . A 1
Cs1' Cs 0.5823(12) 0.1465(6) 0.4444(12) 0.077(3) Uiso 0.1 1 d . . . A 2
Cs2 Cs 1.0608(3) 0.03426(11) 0.1911(4) 0.1124(11) Uani 0.5 1 d . . . A .
O1 O 0.7499(7) 0.2188(3) 0.0887(7) 0.0340(15) Uani 1 1 d . . . . .
O2 O 0.6433(7) 0.2354(3) 0.1454(7) 0.0356(16) Uani 1 1 d . . . . .
O3 O 0.4269(6) 0.1582(3) 0.0849(6) 0.0260(13) Uani 1 1 d . . . . .
O4 O 0.6949(7) 0.1170(4) -0.0829(8) 0.0429(18) Uani 1 1 d . . . . .
O5 O 0.4915(6) 0.2118(3) -0.1246(6) 0.0288(14) Uani 1 1 d . . . . .
O6 O 0.6856(7) 0.0984(3) 0.1869(6) 0.0312(15) Uani 1 1 d . . . . .
O7 O 0.4831(5) 0.0783(3) -0.0646(5) 0.0179(11) Uani 1 1 d . . . . .
O8 O 0.1761(7) 0.1395(4) 0.0276(9) 0.0450(19) Uani 1 1 d . . . . .
O9 O 0.1025(7) 0.0898(4) -0.0725(9) 0.0451(19) Uani 1 1 d . . . . .
O10 O 0.3446(6) 0.0241(3) 0.0989(6) 0.0282(14) Uani 1 1 d . . . . .
O11 O 0.2715(6) 0.1535(3) -0.2001(7) 0.0309(15) Uani 1 1 d . . . . .
O12 O 0.6968(11) 0.0664(5) -0.2982(11) 0.071(3) Uani 1 1 d . . . . .
O13 O 0.5934(10) 0.0234(5) -0.3721(9) 0.061(2) Uani 1 1 d . . . . .
O14 O 0.4460(7) 0.1283(3) -0.3074(6) 0.0297(14) Uani 1 1 d . . . . .
O15 O 0.3214(7) 0.2365(3) -0.3499(7) 0.0429(19) Uani 1 1 d . . . . .
O16 O 0.5941(7) 0.0080(3) 0.2865(6) 0.0310(14) Uani 1 1 d . . . . .
O17 O 0.7672(6) -0.0160(3) 0.1787(7) 0.0315(14) Uani 1 1 d . . . . .
O18 O 0.8314(7) 0.0445(3) 0.3917(6) 0.0342(16) Uani 1 1 d . . . . .
O1W O 0.7537(11) 0.1871(5) 0.4155(10) 0.071(3) Uani 1 1 d . . . . .
O2W O 0.9663(10) 0.1594(5) 0.2936(11) 0.075(3) Uani 1 1 d . . . . .
O3W O 1.1159(11) 0.0828(5) 0.5168(16) 0.104(5) Uani 1 1 d . . . . .
O4W O 1.0311(13) 0.2216(6) 0.5625(15) 0.112(5) Uani 1 1 d . . . . .
O5W O 0.915(2) 0.1111(10) 0.6520(16) 0.065(5) Uani 0.5 1 d . U . A .
O6W O 0.8908(12) 0.1839(6) 0.8586(14) 0.086(3) Uani 1 1 d . . . . .
O7W O 0.2007(16) 0.2131(9) 0.3758(15) 0.137(7) Uani 1 1 d . . . . .
O8W O 1.0000 0.0000 0.5000 0.051(6) Uani 0.5 2 d S T P . .


_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 Nb2 3.2956(14) . ?
Nb1 Nb3 3.2492(13) . ?
Nb1 Cs1' 4.090(12) 4_565 ?
Nb1 Cs1' 4.413(12) . ?
Nb1 O1 1.981(6) . ?
Nb1 O2 1.956(7) . ?
Nb1 O3 2.045(6) . ?
Nb1 O4 2.015(7) . ?
Nb1 O5 2.029(6) . ?
Nb1 O6 1.956(6) . ?
Nb1 O7 2.037(5) . ?
Nb2 Cs1 4.516(2) . ?
Nb2 Cs2 4.153(2) 1_455 ?
Nb2 Cs2 4.358(3) 3_655 ?
Nb2 O3 2.084(6) . ?
Nb2 O7 2.086(6) . ?
Nb2 O8 1.938(7) . ?
Nb2 O9 1.968(7) . ?
Nb2 O10 1.866(6) . ?
Nb2 O11 2.129(7) . ?
Nb2 O17 2.046(6) 3_655 ?
Nb3 Cs1 4.2038(17) 3_655 ?
Nb3 Cs1 4.1911(18) 1_554 ?
Nb3 Cs1' 4.200(12) 1_554 ?
Nb3 Cs2 4.217(3) 3_755 ?
Nb3 O4 2.016(7) . ?
Nb3 O7 2.085(6) . ?
Nb3 O10 1.946(6) 3_655 ?
Nb3 O12 1.914(9) . ?
Nb3 O13 1.930(8) . ?
Nb3 O14 2.073(6) . ?
Nb3 O16 2.046(6) 3_655 ?
Zn1 Cs1' 3.599(12) . ?
Zn1 Cs2 4.122(3) . ?
Zn1 O18 2.019(7) . ?
Zn1 O1W 2.099(11) . ?
Zn1 O2W 2.112(11) . ?
Zn1 O3W 2.089(11) . ?
Zn1 O4W 2.217(12) . ?
Zn1 O5W 2.033(17) . ?
P1 Cs1 4.156(3) 1_554 ?
P1 Cs1 4.064(3) 4_565 ?
P1 Cs1' 4.196(12) 4_565 ?
P1 O5 1.553(6) . ?
P1 O11 1.542(7) . ?
P1 O14 1.534(7) . ?
P1 O15 1.499(7) . ?
P2 Cs1 4.054(3) . ?
P2 Cs1' 3.600(12) . ?
P2 Cs2 3.915(3) . ?
P2 O6 1.528(6) . ?
P2 O16 1.519(7) . ?
P2 O17 1.515(7) . ?
P2 O18 1.499(7) . ?
Cs1 O2 3.758(7) 4_566 ?
Cs1 O3 3.351(6) . ?
Cs1 O5 3.208(6) 4_566 ?
Cs1 O10 3.761(7) . ?
Cs1 O12 3.538(13) 1_556 ?
Cs1 O13 3.164(11) 1_556 ?
Cs1 O13 3.167(10) 3_655 ?
Cs1 O14 3.100(6) 1_556 ?
Cs1 O15 3.747(8) 4_566 ?
Cs1 O16 3.301(7) . ?
Cs1 O1W 3.249(12) . ?
Cs1 O7W 3.14(2) . ?
Cs1' O1 3.323(14) 4_566 ?
Cs1' O2 3.118(14) 4_566 ?
Cs1' O5 3.024(13) 4_566 ?
Cs1' O6 3.402(14) . ?
Cs1' O12 3.056(17) 1_556 ?
Cs1' O13 3.133(15) 1_556 ?
Cs1' O14 3.415(14) 1_556 ?
Cs1' O16 3.280(14) . ?
Cs1' O18 3.525(14) . ?
Cs1' O1W 2.099(17) . ?
Cs1' O5W 3.54(2) . ?
Cs2 O8 3.224(9) 1_655 ?
Cs2 O9 3.061(8) 3_655 ?
Cs2 O9 3.177(10) 1_655 ?
Cs2 O10 3.453(7) 1_655 ?
Cs2 O12 3.167(13) 3_755 ?
Cs2 O13 3.703(11) 3_755 ?
Cs2 O17 3.222(7) . ?
Cs2 O18 3.723(8) . ?
Cs2 O2W 3.044(12) . ?
Cs2 O3W 3.451(18) . ?
Cs2 O5W 3.34(2) 3_756 ?
Cs2 O8W 3.610(3) . ?
O1 Cs1' 3.323(14) 4_565 ?
O1 O2 1.479(10) . ?
O2 Cs1 3.758(7) 4_565 ?
O2 Cs1' 3.118(14) 4_565 ?
O5 Cs1 3.208(6) 4_565 ?
O5 Cs1' 3.024(13) 4_565 ?
O8 Cs2 3.224(9) 1_455 ?
O8 O9 1.479(10) . ?
O9 Cs2 3.177(10) 1_455 ?
O9 Cs2 3.061(8) 3_655 ?
O10 Nb3 1.946(6) 3_655 ?
O10 Cs2 3.453(7) 1_455 ?
O12 Cs1 3.538(13) 1_554 ?
O12 Cs1' 3.056(17) 1_554 ?
O12 Cs2 3.167(13) 3_755 ?
O12 O13 1.411(13) . ?
O13 Cs1 3.164(11) 1_554 ?
O13 Cs1 3.167(10) 3_655 ?
O13 Cs1' 3.133(15) 1_554 ?
O13 Cs2 3.703(11) 3_755 ?
O14 Cs1 3.100(6) 1_554 ?
O14 Cs1' 3.415(14) 1_554 ?
O15 Cs1 3.747(8) 4_565 ?
O16 Nb3 2.046(6) 3_655 ?
O17 Nb2 2.046(6) 3_655 ?
O5W Cs2 3.34(2) 3_756 ?
O8W Cs2 3.610(3) 3_756 ?

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
Nb2 Nb1 Cs1' 81.90(17) . . ?
Nb2 Nb1 Cs1' 112.97(17) . 4_565 ?
Nb3 Nb1 Nb2 74.16(3) . . ?
Nb3 Nb1 Cs1' 136.77(16) . . ?
Nb3 Nb1 Cs1' 117.27(17) . 4_565 ?
Cs1' Nb1 Cs1' 105.0(2) 4_565 . ?
O1 Nb1 Nb2 163.2(2) . . ?
O1 Nb1 Nb3 119.8(2) . . ?
O1 Nb1 Cs1' 53.6(3) . 4_565 ?
O1 Nb1 Cs1' 91.7(3) . . ?
O1 Nb1 O3 127.4(3) . . ?
O1 Nb1 O4 84.1(3) . . ?
O1 Nb1 O5 93.2(3) . . ?
O1 Nb1 O7 158.0(3) . . ?
O2 Nb1 Nb2 120.2(2) . . ?
O2 Nb1 Nb3 160.9(2) . . ?
O2 Nb1 Cs1' 47.4(3) . 4_565 ?
O2 Nb1 Cs1' 61.4(3) . . ?
O2 Nb1 O1 44.1(3) . . ?
O2 Nb1 O3 83.3(3) . . ?
O2 Nb1 O4 128.0(3) . . ?
O2 Nb1 O5 90.1(3) . . ?
O2 Nb1 O7 157.6(3) . . ?
O3 Nb1 Nb2 37.45(17) . . ?
O3 Nb1 Nb3 111.59(17) . . ?
O3 Nb1 Cs1' 93.9(2) . 4_565 ?
O3 Nb1 Cs1' 54.4(2) . . ?
O4 Nb1 Nb2 110.4(2) . . ?
O4 Nb1 Nb3 36.28(19) . . ?
O4 Nb1 Cs1' 102.8(3) . 4_565 ?
O4 Nb1 Cs1' 141.8(3) . . ?
O4 Nb1 O3 147.9(3) . . ?
O4 Nb1 O5 87.5(3) . . ?
O4 Nb1 O7 73.9(2) . . ?
O5 Nb1 Nb2 79.61(18) . . ?
O5 Nb1 Nb3 79.84(18) . . ?
O5 Nb1 Cs1' 45.2(2) . 4_565 ?
O5 Nb1 Cs1' 130.7(2) . . ?
O5 Nb1 O3 85.0(3) . . ?
O5 Nb1 O7 86.0(2) . . ?
O6 Nb1 Nb2 95.7(2) . . ?
O6 Nb1 Nb3 99.6(2) . . ?
O6 Nb1 Cs1' 137.7(3) . 4_565 ?
O6 Nb1 Cs1' 47.2(3) . . ?
O6 Nb1 O1 91.2(3) . . ?
O6 Nb1 O2 91.7(3) . . ?
O6 Nb1 O3 90.8(3) . . ?
O6 Nb1 O4 94.8(3) . . ?
O6 Nb1 O5 175.3(3) . . ?
O6 Nb1 O7 90.7(2) . . ?
O7 Nb1 Nb2 37.46(16) . . ?
O7 Nb1 Nb3 38.51(16) . . ?
O7 Nb1 Cs1' 105.5(2) . . ?
O7 Nb1 Cs1' 131.0(2) . 4_565 ?
O7 Nb1 O3 74.4(2) . . ?
Nb1 Nb2 Cs1 71.14(3) . . ?
Nb1 Nb2 Cs2 165.51(4) . 3_655 ?
Nb1 Nb2 Cs2 134.03(6) . 1_455 ?
Cs2 Nb2 Cs1 119.19(5) 3_655 . ?
Cs2 Nb2 Cs1 62.91(6) 1_455 . ?
Cs2 Nb2 Cs2 57.07(8) 1_455 3_655 ?
O3 Nb2 Nb1 36.63(17) . . ?
O3 Nb2 Cs1 44.14(17) . . ?
O3 Nb2 Cs2 102.52(18) . 1_455 ?
O3 Nb2 Cs2 157.71(18) . 3_655 ?
O3 Nb2 O7 72.6(2) . . ?
O3 Nb2 O11 87.9(2) . . ?
O7 Nb2 Nb1 36.43(15) . . ?
O7 Nb2 Cs1 96.57(15) . . ?
O7 Nb2 Cs2 146.61(15) . 1_455 ?
O7 Nb2 Cs2 129.13(15) . 3_655 ?
O7 Nb2 O11 79.2(2) . . ?
O8 Nb2 Nb1 113.4(2) . . ?
O8 Nb2 Cs1 66.8(3) . . ?
O8 Nb2 Cs2 80.8(2) . 3_655 ?
O8 Nb2 Cs2 48.8(2) . 1_455 ?
O8 Nb2 O3 78.2(3) . . ?
O8 Nb2 O7 149.6(3) . . ?
O8 Nb2 O9 44.5(3) . . ?
O8 Nb2 O11 91.8(3) . . ?
O8 Nb2 O17 122.6(3) . 3_655 ?
O9 Nb2 Nb1 154.4(2) . . ?
O9 Nb2 Cs1 102.6(3) . . ?
O9 Nb2 Cs2 38.1(2) . 3_655 ?
O9 Nb2 Cs2 47.6(3) . 1_455 ?
O9 Nb2 O3 122.5(3) . . ?
O9 Nb2 O7 160.9(3) . . ?
O9 Nb2 O11 89.0(3) . . ?
O9 Nb2 O17 78.1(3) . 3_655 ?
O10 Nb2 Nb1 97.0(2) . . ?
O10 Nb2 Cs1 54.8(2) . . ?
O10 Nb2 Cs2 55.4(2) . 1_455 ?
O10 Nb2 Cs2 82.8(2) . 3_655 ?
O10 Nb2 O3 92.5(3) . . ?
O10 Nb2 O7 91.4(2) . . ?
O10 Nb2 O8 98.1(3) . . ?
O10 Nb2 O9 99.1(3) . . ?
O10 Nb2 O11 170.0(3) . . ?
O10 Nb2 O17 91.0(3) . 3_655 ?
O11 Nb2 Nb1 77.48(17) . . ?
O11 Nb2 Cs1 129.21(17) . . ?
O11 Nb2 Cs2 100.38(17) . 3_655 ?
O11 Nb2 Cs2 134.14(19) . 1_455 ?
O17 Nb2 Nb1 121.47(19) 3_655 . ?
O17 Nb2 Cs1 145.6(2) 3_655 . ?
O17 Nb2 Cs2 97.24(19) 3_655 1_455 ?
O17 Nb2 Cs2 44.16(19) 3_655 3_655 ?
O17 Nb2 O3 158.1(3) 3_655 . ?
O17 Nb2 O7 85.7(2) 3_655 . ?
O17 Nb2 O11 85.0(3) 3_655 . ?
Nb1 Nb3 Cs1 158.85(3) . 3_655 ?
Nb1 Nb3 Cs1 116.75(4) . 1_554 ?
Nb1 Nb3 Cs1' 112.37(17) . 1_554 ?
Nb1 Nb3 Cs2 113.15(5) . 3_755 ?
Cs1 Nb3 Cs1 83.87(3) 1_554 3_655 ?
Cs1 Nb3 Cs2 98.31(6) 1_554 3_755 ?
Cs1 Nb3 Cs2 65.16(5) 3_655 3_755 ?
Cs1' Nb3 Cs2 85.70(17) 1_554 3_755 ?
O4 Nb3 Nb1 36.26(19) . . ?
O4 Nb3 Cs1 145.9(2) . 3_655 ?
O4 Nb3 Cs1 107.4(2) . 1_554 ?
O4 Nb3 Cs1' 94.3(3) . 1_554 ?
O4 Nb3 Cs2 81.1(2) . 3_755 ?
O4 Nb3 O7 72.9(2) . . ?
O4 Nb3 O14 90.9(3) . . ?
O4 Nb3 O16 159.0(3) . 3_655 ?
O7 Nb3 Nb1 37.46(15) . . ?
O7 Nb3 Cs1 124.81(15) . 1_554 ?
O7 Nb3 Cs1 127.48(15) . 3_655 ?
O7 Nb3 Cs1' 132.2(2) . 1_554 ?
O7 Nb3 Cs2 134.36(16) . 3_755 ?
O10 Nb3 Nb1 97.83(19) 3_655 . ?
O10 Nb3 Cs1 143.24(19) 3_655 1_554 ?
O10 Nb3 Cs1 63.46(19) 3_655 3_655 ?
O10 Nb3 Cs1' 137.3(2) 3_655 1_554 ?
O10 Nb3 Cs2 54.02(19) 3_655 3_755 ?
O10 Nb3 O4 92.9(3) 3_655 . ?
O10 Nb3 O7 90.0(2) 3_655 . ?
O10 Nb3 O14 167.8(3) 3_655 . ?
O10 Nb3 O16 86.8(3) 3_655 3_655 ?
O12 Nb3 Nb1 113.8(3) . . ?
O12 Nb3 Cs1 80.6(3) . 3_655 ?
O12 Nb3 Cs1 57.1(4) . 1_554 ?
O12 Nb3 Cs1' 41.9(4) . 1_554 ?
O12 Nb3 Cs2 45.0(4) . 3_755 ?
O12 Nb3 O4 79.3(4) . . ?
O12 Nb3 O7 151.1(3) . . ?
O12 Nb3 O10 98.9(4) . 3_655 ?
O12 Nb3 O13 43.1(4) . . ?
O12 Nb3 O14 93.2(4) . . ?
O12 Nb3 O16 121.5(4) . 3_655 ?
O13 Nb3 Nb1 154.2(3) . . ?
O13 Nb3 Cs1 45.5(3) . 3_655 ?
O13 Nb3 Cs1 45.8(3) . 1_554 ?
O13 Nb3 Cs1' 44.6(3) . 1_554 ?
O13 Nb3 Cs2 61.4(3) . 3_755 ?
O13 Nb3 O4 122.3(3) . . ?
O13 Nb3 O7 162.4(3) . . ?
O13 Nb3 O10 97.5(4) . 3_655 ?
O13 Nb3 O14 90.4(4) . . ?
O13 Nb3 O16 78.5(3) . 3_655 ?
O14 Nb3 Nb1 78.47(17) . . ?
O14 Nb3 Cs1 45.17(18) . 1_554 ?
O14 Nb3 Cs1 117.61(17) . 3_655 ?
O14 Nb3 Cs1' 53.9(2) . 1_554 ?
O14 Nb3 Cs2 138.18(19) . 3_755 ?
O14 Nb3 O7 79.9(2) . . ?
O16 Nb3 Nb1 122.99(19) 3_655 . ?
O16 Nb3 Cs1 50.4(2) 3_655 3_655 ?
O16 Nb3 Cs1 84.55(18) 3_655 1_554 ?
O16 Nb3 Cs1' 100.1(2) 3_655 1_554 ?
O16 Nb3 Cs2 114.9(2) 3_655 3_755 ?
O16 Nb3 O7 86.1(2) 3_655 . ?
O16 Nb3 O14 85.6(3) 3_655 . ?
Cs1' Zn1 Cs2 124.8(2) . . ?
O18 Zn1 Cs1' 71.6(3) . . ?
O18 Zn1 Cs2 64.4(2) . . ?
O18 Zn1 O1W 94.4(4) . . ?
O18 Zn1 O2W 96.2(4) . . ?
O18 Zn1 O3W 92.0(4) . . ?
O18 Zn1 O4W 176.7(5) . . ?
O18 Zn1 O5W 92.7(6) . . ?
O1W Zn1 Cs1' 31.0(4) . . ?
O1W Zn1 Cs2 122.9(3) . . ?
O1W Zn1 O2W 90.5(4) . . ?
O1W Zn1 O4W 84.7(4) . . ?
O2W Zn1 Cs1' 113.0(3) . . ?
O2W Zn1 Cs2 45.6(3) . . ?
O2W Zn1 O4W 87.0(6) . . ?
O3W Zn1 Cs1' 156.5(4) . . ?
O3W Zn1 Cs2 56.7(5) . . ?
O3W Zn1 O1W 172.4(4) . . ?
O3W Zn1 O2W 84.7(5) . . ?
O3W Zn1 O4W 89.2(5) . . ?
O4W Zn1 Cs1' 106.4(4) . . ?
O4W Zn1 Cs2 118.8(5) . . ?
O5W Zn1 Cs1' 72.0(6) . . ?
O5W Zn1 Cs2 138.6(6) . . ?
O5W Zn1 O1W 91.1(7) . . ?
O5W Zn1 O2W 170.9(6) . . ?
O5W Zn1 O3W 92.7(8) . . ?
O5W Zn1 O4W 84.2(7) . . ?
Cs1 P1 Cs1 120.88(6) 4_565 1_554 ?
O5 P1 Cs1 121.9(3) . 1_554 ?
O5 P1 Cs1 46.8(2) . 4_565 ?
O5 P1 Cs1' 33.5(3) . 4_565 ?
O11 P1 Cs1 126.6(3) . 1_554 ?
O11 P1 Cs1 107.5(3) . 4_565 ?
O11 P1 Cs1' 117.9(3) . 4_565 ?
O11 P1 O5 106.9(4) . . ?
O14 P1 Cs1 140.1(3) . 4_565 ?
O14 P1 Cs1 38.2(2) . 1_554 ?
O14 P1 Cs1' 124.6(3) . 4_565 ?
O14 P1 O5 107.7(4) . . ?
O14 P1 O11 109.9(4) . . ?
O15 P1 Cs1 73.4(4) . 1_554 ?
O15 P1 Cs1 67.2(3) . 4_565 ?
O15 P1 Cs1' 77.8(3) . 4_565 ?
O15 P1 O5 111.2(4) . . ?
O15 P1 O11 109.4(4) . . ?
O15 P1 O14 111.6(4) . . ?
Cs1' P2 Cs2 131.3(2) . . ?
Cs2 P2 Cs1 147.59(7) . . ?
O6 P2 Cs1 72.6(3) . . ?
O6 P2 Cs1' 70.2(3) . . ?
O6 P2 Cs2 88.0(3) . . ?
O16 P2 Cs1 50.4(3) . . ?
O16 P2 Cs1' 65.6(3) . . ?
O16 P2 Cs2 161.3(3) . . ?
O16 P2 O6 107.6(4) . . ?
O17 P2 Cs1 158.4(3) . . ?
O17 P2 Cs1' 175.6(3) . . ?
O17 P2 Cs2 52.4(2) . . ?
O17 P2 O6 108.7(4) . . ?
O17 P2 O16 111.2(4) . . ?
O18 P2 Cs1 89.9(3) . . ?
O18 P2 Cs1' 75.1(3) . . ?
O18 P2 Cs2 71.6(3) . . ?
O18 P2 O6 108.7(4) . . ?
O18 P2 O16 111.3(4) . . ?
O18 P2 O17 109.2(4) . . ?
O2 Cs1 O10 160.72(15) 4_566 . ?
O3 Cs1 O2 115.51(15) . 4_566 ?
O3 Cs1 O10 46.94(14) . . ?
O3 Cs1 O12 140.45(19) . 1_556 ?
O3 Cs1 O15 42.44(15) . 4_566 ?
O5 Cs1 O2 46.96(15) 4_566 4_566 ?
O5 Cs1 O3 73.58(15) 4_566 . ?
O5 Cs1 O10 119.50(15) 4_566 . ?
O5 Cs1 O12 113.02(19) 4_566 1_556 ?
O5 Cs1 O15 41.57(15) 4_566 4_566 ?
O5 Cs1 O16 129.44(17) 4_566 . ?
O5 Cs1 O1W 62.5(2) 4_566 . ?
O12 Cs1 O2 67.37(19) 1_556 4_566 ?
O12 Cs1 O10 119.35(19) 1_556 . ?
O12 Cs1 O15 153.92(19) 1_556 4_566 ?
O13 Cs1 O2 89.42(19) 1_556 4_566 ?
O13 Cs1 O2 144.6(2) 3_655 4_566 ?
O13 Cs1 O3 95.14(18) 3_655 . ?
O13 Cs1 O3 137.91(19) 1_556 . ?
O13 Cs1 O5 136.0(2) 1_556 4_566 ?
O13 Cs1 O5 168.2(2) 3_655 4_566 ?
O13 Cs1 O10 48.83(18) 3_655 . ?
O13 Cs1 O10 100.87(19) 1_556 . ?
O13 Cs1 O12 77.8(2) 3_655 1_556 ?
O13 Cs1 O12 23.5(2) 1_556 1_556 ?
O13 Cs1 O13 55.2(3) 1_556 3_655 ?
O13 Cs1 O15 177.3(2) 1_556 4_566 ?
O13 Cs1 O15 127.1(2) 3_655 4_566 ?
O13 Cs1 O16 68.49(19) 1_556 . ?
O13 Cs1 O16 45.76(19) 3_655 . ?
O13 Cs1 O1W 92.2(3) 1_556 . ?
O13 Cs1 O1W 118.8(3) 3_655 . ?
O14 Cs1 O2 62.12(16) 1_556 4_566 ?
O14 Cs1 O3 167.74(17) 1_556 . ?
O14 Cs1 O5 99.03(16) 1_556 4_566 ?
O14 Cs1 O10 136.88(15) 1_556 . ?
O14 Cs1 O12 51.26(19) 1_556 1_556 ?
O14 Cs1 O13 53.9(2) 1_556 1_556 ?
O14 Cs1 O13 91.47(19) 1_556 3_655 ?
O14 Cs1 O15 125.95(17) 1_556 4_566 ?
O14 Cs1 O16 122.07(17) 1_556 . ?
O14 Cs1 O1W 109.7(2) 1_556 . ?
O14 Cs1 O7W 77.2(3) 1_556 . ?
O15 Cs1 O2 88.32(14) 4_566 4_566 ?
O15 Cs1 O10 80.88(14) 4_566 . ?
O16 Cs1 O2 127.82(17) . 4_566 ?
O16 Cs1 O3 69.45(15) . . ?
O16 Cs1 O10 45.15(15) . . ?
O16 Cs1 O12 78.66(19) . 1_556 ?
O16 Cs1 O15 111.88(16) . 4_566 ?
O1W Cs1 O2 57.7(2) . 4_566 ?
O1W Cs1 O3 76.0(2) . . ?
O1W Cs1 O10 105.2(2) . . ?
O1W Cs1 O12 73.9(2) . 1_556 ?
O1W Cs1 O15 85.3(2) . 4_566 ?
O1W Cs1 O16 75.9(2) . . ?
O7W Cs1 O2 85.7(3) . 4_566 ?
O7W Cs1 O3 90.7(3) . . ?
O7W Cs1 O5 65.3(3) . 4_566 ?
O7W Cs1 O10 100.8(3) . . ?
O7W Cs1 O12 128.2(3) . 1_556 ?
O7W Cs1 O13 112.5(3) . 3_655 ?
O7W Cs1 O13 126.2(3) . 1_556 ?
O7W Cs1 O15 55.0(3) . 4_566 ?
O7W Cs1 O16 145.6(3) . . ?
O7W Cs1 O1W 127.7(3) . . ?
O1 Cs1' Zn1 70.9(3) 4_566 . ?
O1 Cs1' O6 109.8(4) 4_566 . ?
O1 Cs1' O14 91.6(3) 4_566 1_556 ?
O1 Cs1' O18 103.8(4) 4_566 . ?
O1 Cs1' O5W 67.2(4) 4_566 . ?
O2 Cs1' Zn1 92.9(3) 4_566 . ?
O2 Cs1' O1 26.3(2) 4_566 4_566 ?
O2 Cs1' O6 135.9(4) 4_566 . ?
O2 Cs1' O13 102.9(4) 4_566 1_556 ?
O2 Cs1' O14 66.3(3) 4_566 1_556 ?
O2 Cs1' O16 164.9(5) 4_566 . ?
O2 Cs1' O18 123.9(4) 4_566 . ?
O2 Cs1' O5W 78.0(4) 4_566 . ?
O5 Cs1' Zn1 110.0(4) 4_566 . ?
O5 Cs1' O1 54.4(3) 4_566 4_566 ?
O5 Cs1' O2 54.7(3) 4_566 4_566 ?
O5 Cs1' O6 103.6(4) 4_566 . ?
O5 Cs1' O12 135.6(5) 4_566 1_556 ?
O5 Cs1' O13 147.3(5) 4_566 1_556 ?
O5 Cs1' O14 96.2(3) 4_566 1_556 ?
O5 Cs1' O16 138.0(4) 4_566 . ?
O5 Cs1' O18 134.9(4) 4_566 . ?
O5 Cs1' O5W 120.7(5) 4_566 . ?
O6 Cs1' Zn1 56.0(2) . . ?
O6 Cs1' O14 156.7(4) . 1_556 ?
O6 Cs1' O18 41.6(2) . . ?
O6 Cs1' O5W 85.8(4) . . ?
O12 Cs1' Zn1 78.1(3) 1_556 . ?
O12 Cs1' O1 91.5(4) 1_556 4_566 ?
O12 Cs1' O2 82.0(4) 1_556 4_566 ?
O12 Cs1' O6 115.5(4) 1_556 . ?
O12 Cs1' O13 26.3(3) 1_556 1_556 ?
O12 Cs1' O14 52.9(3) 1_556 1_556 ?
O12 Cs1' O16 86.4(4) 1_556 . ?
O12 Cs1' O18 74.9(3) 1_556 . ?
O12 Cs1' O5W 47.3(4) 1_556 . ?
O13 Cs1' Zn1 92.9(3) 1_556 . ?
O13 Cs1' O1 117.1(4) 1_556 4_566 ?
O13 Cs1' O6 108.5(4) 1_556 . ?
O13 Cs1' O14 51.2(3) 1_556 1_556 ?
O13 Cs1' O16 69.1(3) 1_556 . ?
O13 Cs1' O18 76.2(3) 1_556 . ?
O13 Cs1' O5W 68.2(4) 1_556 . ?
O14 Cs1' Zn1 127.8(4) 1_556 . ?
O14 Cs1' O18 126.0(4) 1_556 . ?
O14 Cs1' O5W 94.8(4) 1_556 . ?
O16 Cs1' Zn1 75.1(3) . . ?
O16 Cs1' O1 145.7(4) . 4_566 ?
O16 Cs1' O6 43.2(2) . . ?
O16 Cs1' O14 113.6(4) . 1_556 ?
O16 Cs1' O18 42.8(2) . . ?
O16 Cs1' O5W 87.0(4) . . ?
O18 Cs1' Zn1 32.90(15) . . ?
O18 Cs1' O5W 49.0(4) . . ?
O1W Cs1' Zn1 31.0(3) . . ?
O1W Cs1' O1 52.9(4) . 4_566 ?
O1W Cs1' O2 79.1(5) . 4_566 ?
O1W Cs1' O5 79.4(5) . 4_566 ?
O1W Cs1' O6 58.1(4) . . ?
O1W Cs1' O12 103.4(6) . 1_556 ?
O1W Cs1' O13 122.9(6) . 1_556 ?
O1W Cs1' O14 139.4(6) . 1_556 ?
O1W Cs1' O16 94.4(5) . . ?
O1W Cs1' O18 58.6(4) . . ?
O1W Cs1' O5W 56.3(5) . . ?
O5W Cs1' Zn1 33.1(3) . . ?
O8 Cs2 O10 50.82(16) 1_655 1_655 ?
O8 Cs2 O13 90.1(2) 1_655 3_755 ?
O8 Cs2 O18 134.81(17) 1_655 . ?
O8 Cs2 O3W 112.6(2) 1_655 . ?
O8 Cs2 O5W 150.0(4) 1_655 3_756 ?
O8 Cs2 O8W 145.83(16) 1_655 . ?
O9 Cs2 O8 125.3(2) 3_655 1_655 ?
O9 Cs2 O8 26.71(19) 1_655 1_655 ?
O9 Cs2 O9 98.6(2) 3_655 1_655 ?
O9 Cs2 O10 52.01(17) 1_655 1_655 ?
O9 Cs2 O10 104.98(18) 3_655 1_655 ?
O9 Cs2 O12 84.4(2) 3_655 3_755 ?
O9 Cs2 O13 99.59(19) 1_655 3_755 ?
O9 Cs2 O13 106.3(2) 3_655 3_755 ?
O9 Cs2 O17 47.42(18) 3_655 . ?
O9 Cs2 O17 119.2(2) 1_655 . ?
O9 Cs2 O18 84.02(18) 3_655 . ?
O9 Cs2 O18 142.22(19) 1_655 . ?
O9 Cs2 O3W 121.9(2) 3_655 . ?
O9 Cs2 O3W 139.1(2) 1_655 . ?
O9 Cs2 O5W 137.6(4) 1_655 3_756 ?
O9 Cs2 O5W 55.1(4) 3_655 3_756 ?
O9 Cs2 O8W 170.24(15) 1_655 . ?
O9 Cs2 O8W 88.36(18) 3_655 . ?
O10 Cs2 O13 47.91(17) 1_655 3_755 ?
O10 Cs2 O18 162.88(19) 1_655 . ?
O10 Cs2 O8W 132.74(16) 1_655 . ?
O12 Cs2 O8 102.1(2) 3_755 1_655 ?
O12 Cs2 O9 102.1(2) 3_755 1_655 ?
O12 Cs2 O10 52.40(19) 3_755 1_655 ?
O12 Cs2 O13 22.0(2) 3_755 3_755 ?
O12 Cs2 O17 117.7(2) 3_755 . ?
O12 Cs2 O18 115.6(2) 3_755 . ?
O12 Cs2 O3W 88.6(3) 3_755 . ?
O12 Cs2 O5W 48.7(4) 3_755 3_756 ?
O12 Cs2 O8W 85.28(19) 3_755 . ?
O13 Cs2 O18 115.93(19) 3_755 . ?
O17 Cs2 O8 135.6(2) . 1_655 ?
O17 Cs2 O10 152.05(18) . 1_655 ?
O17 Cs2 O13 133.8(2) . 3_755 ?
O17 Cs2 O18 40.64(15) . . ?
O17 Cs2 O3W 88.3(2) . . ?
O17 Cs2 O5W 70.0(4) . 3_756 ?
O17 Cs2 O8W 61.21(13) . . ?
O2W Cs2 O8 82.8(2) . 1_655 ?
O2W Cs2 O9 100.4(2) . 1_655 ?
O2W Cs2 O9 128.1(2) . 3_655 ?
O2W Cs2 O10 124.7(2) . 1_655 ?
O2W Cs2 O12 136.4(3) . 3_755 ?
O2W Cs2 O13 117.3(2) . 3_755 ?
O2W Cs2 O17 81.4(2) . . ?
O2W Cs2 O18 52.9(2) . . ?
O2W Cs2 O3W 51.2(3) . . ?
O2W Cs2 O5W 121.9(4) . 3_756 ?
O2W Cs2 O8W 69.9(2) . . ?
O3W Cs2 O10 115.3(2) . 1_655 ?
O3W Cs2 O13 76.1(2) . 3_755 ?
O3W Cs2 O18 48.5(2) . . ?
O3W Cs2 O8W 33.53(17) . . ?
O5W Cs2 O10 99.2(4) 3_756 1_655 ?
O5W Cs2 O13 64.3(4) 3_756 3_755 ?
O5W Cs2 O18 73.7(4) 3_756 . ?
O5W Cs2 O3W 77.9(4) 3_756 . ?
O5W Cs2 O8W 52.1(3) 3_756 . ?
O8W Cs2 O13 84.88(15) . 3_755 ?
O8W Cs2 O18 31.35(10) . . ?
Nb1 O1 Cs1' 97.7(3) . 4_565 ?
O2 O1 Nb1 67.1(4) . . ?
O2 O1 Cs1' 69.1(4) . 4_565 ?
Nb1 O2 Cs1 102.2(2) . 4_565 ?
Nb1 O2 Cs1' 105.1(3) . 4_565 ?
O1 O2 Nb1 68.8(4) . . ?
O1 O2 Cs1 99.9(4) . 4_565 ?
O1 O2 Cs1' 84.6(4) . 4_565 ?
Nb1 O3 Nb2 105.9(3) . . ?
Nb1 O3 Cs1 117.0(2) . . ?
Nb1 O3 Cs1' 98.3(3) . . ?
Nb2 O3 Cs1 110.2(2) . . ?
Nb2 O3 Cs1' 125.4(3) . . ?
Nb1 O4 Nb3 107.5(3) . . ?
Nb1 O5 Cs1 120.7(3) . 4_565 ?
Nb1 O5 Cs1' 106.4(3) . 4_565 ?
P1 O5 Nb1 123.4(3) . . ?
P1 O5 Cs1 112.5(3) . 4_565 ?
P1 O5 Cs1' 130.1(4) . 4_565 ?
Nb1 O6 Cs1' 107.8(3) . . ?
P2 O6 Nb1 155.8(4) . . ?
P2 O6 Cs1' 84.8(4) . . ?
Nb1 O7 Nb2 106.1(2) . . ?
Nb1 O7 Nb3 104.0(2) . . ?
Nb3 O7 Nb2 142.2(3) . . ?
Nb2 O8 Cs2 104.3(3) . 1_455 ?
O9 O8 Nb2 68.8(4) . . ?
O9 O8 Cs2 74.9(5) . 1_455 ?
Nb2 O9 Cs2 105.2(3) . 1_455 ?
Nb2 O9 Cs2 118.5(3) . 3_655 ?
Cs2 O9 Cs2 81.4(2) 3_655 1_455 ?
O8 O9 Nb2 66.7(4) . . ?
O8 O9 Cs2 159.8(6) . 3_655 ?
O8 O9 Cs2 78.4(5) . 1_455 ?
Nb2 O10 Nb3 161.6(4) . 3_655 ?
Nb2 O10 Cs1 101.3(2) . . ?
Nb2 O10 Cs2 98.2(2) . 1_455 ?
Nb3 O10 Cs1 89.0(2) 3_655 . ?
Nb3 O10 Cs2 98.8(2) 3_655 1_455 ?
Cs2 O10 Cs1 77.74(14) 1_455 . ?
P1 O11 Nb2 127.5(4) . . ?
Nb3 O12 Cs1 95.9(4) . 1_554 ?
Nb3 O12 Cs1' 113.4(6) . 1_554 ?
Nb3 O12 Cs2 109.7(5) . 3_755 ?
Cs1' O12 Cs2 133.8(4) 1_554 3_755 ?
Cs2 O12 Cs1 143.0(3) 3_755 1_554 ?
O13 O12 Nb3 69.1(5) . . ?
O13 O12 Cs1 63.2(6) . 1_554 ?
O13 O12 Cs1' 79.9(7) . 1_554 ?
O13 O12 Cs2 100.9(7) . 3_755 ?
Nb3 O13 Cs1 108.3(4) . 1_554 ?
Nb3 O13 Cs1 108.7(4) . 3_655 ?
Nb3 O13 Cs1' 109.8(5) . 1_554 ?
Nb3 O13 Cs2 91.4(3) . 3_755 ?
Cs1 O13 Cs1 124.8(3) 1_554 3_655 ?
Cs1 O13 Cs2 135.6(3) 1_554 3_755 ?
Cs1 O13 Cs2 82.2(2) 3_655 3_755 ?
Cs1' O13 Cs2 113.5(3) 1_554 3_755 ?
O12 O13 Nb3 67.8(5) . . ?
O12 O13 Cs1 93.3(7) . 1_554 ?
O12 O13 Cs1 138.4(8) . 3_655 ?
O12 O13 Cs1' 73.8(7) . 1_554 ?
O12 O13 Cs2 57.1(6) . 3_755 ?
Nb3 O14 Cs1 106.5(3) . 1_554 ?
Nb3 O14 Cs1' 96.8(3) . 1_554 ?
P1 O14 Nb3 128.4(4) . . ?
P1 O14 Cs1 123.9(3) . 1_554 ?
P1 O14 Cs1' 126.2(4) . 1_554 ?
P1 O15 Cs1 91.2(3) . 4_565 ?
Nb3 O16 Cs1 101.1(3) 3_655 . ?
Nb3 O16 Cs1' 122.6(4) 3_655 . ?
P2 O16 Nb3 142.5(4) . 3_655 ?
P2 O16 Cs1 108.8(3) . . ?
P2 O16 Cs1' 89.4(3) . . ?
Nb2 O17 Cs2 109.6(3) 3_655 . ?
P2 O17 Nb2 143.1(4) . 3_655 ?
P2 O17 Cs2 105.7(3) . . ?
Zn1 O18 Cs1' 75.5(3) . . ?
Zn1 O18 Cs2 86.4(2) . . ?
P2 O18 Zn1 130.0(4) . . ?
P2 O18 Cs1' 80.7(4) . . ?
P2 O18 Cs2 86.0(3) . . ?
Cs1' O18 Cs2 141.6(3) . . ?
Zn1 O1W Cs1 123.8(4) . . ?
Cs1' O1W Zn1 118.0(6) . . ?
Zn1 O2W Cs2 104.7(4) . . ?
Zn1 O3W Cs2 92.9(5) . . ?
Zn1 O5W Cs1' 74.9(6) . . ?
Zn1 O5W Cs2 128.1(9) . 3_756 ?
Cs2 O5W Cs1' 112.5(6) 3_756 . ?
Cs2 O8W Cs2 180.0 3_756 . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_njy1
_database_code_depnum_ccdc_archive 'CCDC 1540347'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-25
_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         'Cd2 Cs3 Nb6 O46 P4, 10(O)'
_chemical_formula_sum            'Cd2 Cs3 H40 Nb6 O56 P4'
_chemical_formula_weight         2241.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 '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'
H H 0.0000 0.0000 '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'

_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                   10.4234(4)
_cell_length_b                   10.9750(5)
_cell_length_c                   13.5568(6)
_cell_angle_alpha                72.1430(10)
_cell_angle_beta                 72.4400(10)
_cell_angle_gamma                72.8530(10)
_cell_volume                     1371.94(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   0.505
_shelx_estimated_absorpt_T_min   0.293
_exptl_absorpt_coefficient_mu    4.167
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0250 after correction.
The Ratio of minimum to maximum transmission is 0.6968.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.713
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1055
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7164
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         2.000
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4441
_reflns_number_total             4855
_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-2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         2.750
_refine_diff_density_min         -2.806
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4855
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.030
_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)+(0.0681P)²+18.3491P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1299
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(O9W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
2. Others
 Sof(Cs1')=1-FVAR(1)
 Sof(Cs1)=FVAR(1)
 Fixed Sof: Cs2(0.5) O9W(0.5) O10W(0.5) O11W(0.5) O12W(0.5)
;
_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 0.18658(6) -0.85641(6) -0.12524(5) 0.01601(17) Uani 1 1 d . . . . .
Nb2 Nb -0.02046(7) -0.89753(6) -0.24995(5) 0.01902(17) Uani 1 1 d . . . . .
Nb3 Nb -0.22111(6) -0.79551(6) -0.04270(5) 0.01726(17) Uani 1 1 d . . . . .
Cd1 Cd -0.09278(6) -0.66201(6) 0.32208(4) 0.02691(17) Uani 1 1 d . . . . .
Cs1 Cs 0.73954(11) 0.55296(10) 0.02661(11) 0.0642(5) Uani 0.868(5) 1 d . . P A
1
Cs1' Cs 0.2810(11) -0.6091(13) 0.0336(11) 0.099(4) Uiso 0.132(5) 1 d . . P A 2
Cs2 Cs 0.42377(15) 0.03832(14) 0.08947(13) 0.0583(4) Uani 0.5 1 d . . P . .
P1 P -0.0358(2) -0.60982(17) -0.23603(14) 0.0185(4) Uani 1 1 d . . . . .
P2 P -0.0154(2) -0.78298(17) 0.10638(14) 0.0179(4) Uani 1 1 d . . . . .
O1 O 0.3405(6) -0.7902(6) -0.1215(5) 0.0309(13) Uani 1 1 d . . . . .
O2 O 0.3674(6) -0.8372(6) -0.2181(4) 0.0329(13) Uani 1 1 d . . . . .
O3 O 0.2361(5) -1.0290(5) -0.0482(4) 0.0226(11) Uani 1 1 d . . . . .
O4 O 0.1820(5) -0.9120(5) -0.2578(4) 0.0258(11) Uani 1 1 d . . . . .
O5 O 0.1001(5) -0.6610(5) -0.1983(4) 0.0223(11) Uani 1 1 d . . . . .
O6 O 0.1104(6) -0.7924(5) 0.0137(4) 0.0250(11) Uani 1 1 d . . . . .
O7 O -0.0138(5) -0.8724(4) -0.1080(4) 0.0159(10) Uani 1 1 d . . . . .
O8 O 0.0531(6) -0.9167(6) -0.3984(4) 0.0318(13) Uani 1 1 d . . . . .
O9 O -0.1005(7) -0.8992(6) -0.3651(4) 0.0322(13) Uani 1 1 d . . . . .
O10 O -0.2191(6) -0.8492(6) -0.1728(4) 0.0300(12) Uani 1 1 d . . . . .
O11 O -0.0325(6) -0.6995(5) -0.3067(4) 0.0214(11) Uani 1 1 d . . . . .
O12 O -0.4111(8) -0.7295(9) -0.0498(7) 0.064(2) Uani 1 1 d . . . . .
O13 O -0.3841(8) -0.6913(9) 0.0314(8) 0.068(2) Uani 1 1 d . . . . .
O14 O -0.1613(6) -0.6233(5) -0.1401(4) 0.0233(11) Uani 1 1 d . . . . .
O15 O -0.1471(5) -0.7674(5) 0.0712(4) 0.0237(11) Uani 1 1 d . . . . .
O16 O -0.0494(6) -0.4689(5) -0.2991(4) 0.0262(12) Uani 1 1 d . . . . .
O17 O 0.0040(6) -0.9140(5) 0.1930(4) 0.0293(13) Uani 1 1 d . . . . .
O18 O -0.0278(6) -0.6707(5) 0.1529(4) 0.0272(12) Uani 1 1 d . . . . .
O1W O -0.1686(8) -0.6416(7) 0.4964(5) 0.0476(17) Uani 1 1 d . . . . .
O2W O -0.2881(7) -0.4982(7) 0.2958(6) 0.0500(18) Uani 1 1 d . . . . .
O3W O 0.0784(7) -0.8390(6) 0.3798(5) 0.0380(14) Uani 1 1 d . . . . .
O4W O -0.2289(9) -0.8148(8) 0.3836(7) 0.060(2) Uani 1 1 d . . . . .
O5W O 0.4069(13) 0.6994(17) 0.2868(11) 0.134(6) Uani 1 1 d . . . . .
O6W O 0.1510(12) 0.3996(9) 0.4820(8) 0.082(3) Uani 1 1 d . . . . .
O7W O 0.5999(13) 0.1936(15) 0.2621(8) 0.114(4) Uani 1 1 d . . . . .
O8W O 0.3380(10) 0.1639(12) -0.4511(7) 0.088(3) Uani 1 1 d . . . . .
O9W O 0.2998(15) -0.7032(17) 0.1830(16) 0.068(4) Uani 0.5 1 d . U P . .
O10W O 0.452(3) 0.468(2) 0.225(2) 0.117(9) Uani 0.5 1 d . . P . .
O11W O 0.386(3) 0.061(3) -0.623(2) 0.120(9) Uani 0.5 1 d . . P . .
O12W O 0.4164(17) 0.806(3) 0.4278(15) 0.106(9) Uani 0.5 1 d . . P . .


_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 Nb2 3.3111(9) . ?
Nb1 Cs1 4.2820(10) 2_655 ?
Nb1 Cs1' 4.406(10) . ?
Nb1 Cs2 4.0658(15) 2_645 ?
Nb1 Cs2 4.0639(15) 1_545 ?
Nb1 O1 1.966(5) . ?
Nb1 O2 1.955(6) . ?
Nb1 O3 1.866(5) . ?
Nb1 O4 2.085(5) . ?
Nb1 O5 2.118(5) . ?
Nb1 O6 2.062(5) . ?
Nb1 O7 2.085(5) . ?
Nb2 Nb3 3.2443(9) . ?
Nb2 O4 2.041(5) . ?
Nb2 O7 2.050(5) . ?
Nb2 O8 1.978(5) . ?
Nb2 O9 1.986(5) . ?
Nb2 O10 2.012(6) . ?
Nb2 O11 2.050(5) . ?
Nb2 O17 1.948(5) 2_535 ?
Nb3 Cs1 4.0896(10) 1_445 ?
Nb3 Cs1' 4.334(11) 2_545 ?
Nb3 Cs2 4.2676(15) 1_445 ?
Nb3 Cs2 4.1387(15) 2_545 ?
Nb3 O3 1.964(5) 2_535 ?
Nb3 O7 2.096(5) . ?
Nb3 O10 2.017(5) . ?
Nb3 O12 1.919(8) . ?
Nb3 O13 1.932(7) . ?
Nb3 O14 2.091(5) . ?
Nb3 O15 2.056(5) . ?
Cd1 Cs1 4.5456(15) 1_445 ?
Cd1 O16 2.250(5) 2_545 ?
Cd1 O18 2.210(5) . ?
Cd1 O1W 2.313(6) . ?
Cd1 O2W 2.322(7) . ?
Cd1 O3W 2.332(6) . ?
Cd1 O4W 2.314(7) . ?
Cs1 O1 3.043(6) 2_655 ?
Cs1 O6 3.268(5) 2_655 ?
Cs1 O12 3.375(8) 2 ?
Cs1 O13 3.789(8) 2 ?
Cs1 O13 3.277(9) 1_665 ?
Cs1 O14 3.164(5) 1_665 ?
Cs1 O15 3.287(5) 1_665 ?
Cs1 O18 3.355(6) 1_665 ?
Cs1 O18 3.545(6) 2_655 ?
Cs1 O2W 3.452(8) 1_665 ?
Cs1 O9W 2.90(2) 2_655 ?
Cs1 O10W 3.52(3) . ?
Cs1' Nb3 4.334(11) 2_545 ?
Cs1' Cs2 3.640(13) 1_545 ?
Cs1' P1 4.003(10) 2_545 ?
Cs1' P2 3.827(10) . ?
Cs1' O1 3.132(12) . ?
Cs1' O6 3.164(11) . ?
Cs1' O12 3.091(13) 1_655 ?
Cs1' O13 3.542(15) 2_545 ?
Cs1' O13 3.331(14) 1_655 ?
Cs1' O14 3.073(12) 2_545 ?
Cs1' O18 3.302(12) . ?
Cs1' O9W 2.01(2) . ?
Cs2 Cs1' 3.640(13) 1_565 ?
Cs2 Cs2 2.693(4) 2_655 ?
Cs2 O1 3.116(6) 1_565 ?
Cs2 O1 3.101(6) 2_645 ?
Cs2 O2 3.122(6) 2_645 ?
Cs2 O3 3.393(5) 2_645 ?
Cs2 O3 3.428(5) 1_565 ?
Cs2 O6 3.528(6) 1_565 ?
Cs2 O10 3.139(6) 2_545 ?
Cs2 O12 3.636(9) 2_545 ?
Cs2 O12 3.270(9) 1_665 ?
Cs2 O9W 3.222(17) 1_565 ?
P1 Cs1 4.214(2) 1_445 ?
P1 Cs1' 4.003(10) 2_545 ?
P1 O5 1.542(5) . ?
P1 O11 1.558(5) . ?
P1 O14 1.547(6) . ?
P1 O16 1.508(5) . ?
P2 Cs1 4.032(2) 2_655 ?
P2 Cs1 3.867(2) 1_445 ?
P2 O6 1.521(6) . ?
P2 O15 1.532(5) . ?
P2 O17 1.557(5) . ?
P2 O18 1.506(5) . ?
O1 Cs1 3.043(6) 2_655 ?
O1 Cs2 3.101(6) 2_645 ?
O1 Cs2 3.116(6) 1_545 ?
O1 O2 1.472(8) . ?
O2 Cs2 3.123(6) 2_645 ?
O3 Nb3 1.964(5) 2_535 ?
O3 Cs2 3.428(5) 1_545 ?
O3 Cs2 3.393(5) 2_645 ?
O6 Cs1 3.268(5) 2_655 ?
O6 Cs2 3.528(6) 1_545 ?
O8 O9 1.496(9) . ?
O10 Cs2 3.139(6) 2_545 ?
O12 Cs1 3.375(8) 2 ?
O12 Cs1' 3.091(13) 1_455 ?
O12 Cs2 3.270(9) 1_445 ?
O12 Cs2 3.636(9) 2_545 ?
O12 O13 1.416(12) . ?
O13 Cs1 3.789(8) 2 ?
O13 Cs1 3.277(9) 1_445 ?
O13 Cs1' 3.542(15) 2_545 ?
O13 Cs1' 3.331(14) 1_455 ?
O14 Cs1 3.164(5) 1_445 ?
O14 Cs1' 3.073(12) 2_545 ?
O15 Cs1 3.287(5) 1_445 ?
O16 Cd1 2.250(5) 2_545 ?
O17 Nb2 1.948(5) 2_535 ?
O18 Cs1 3.545(6) 2_655 ?
O18 Cs1 3.355(6) 1_445 ?
O2W Cs1 3.452(8) 1_445 ?
O9W Cs1 2.90(2) 2_655 ?
O9W Cs2 3.222(17) 1_545 ?

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
Nb2 Nb1 Cs1 139.75(3) . 2_655 ?
Nb2 Nb1 Cs1' 148.64(17) . . ?
Nb2 Nb1 Cs2 134.13(3) . 2_645 ?
Nb2 Nb1 Cs2 155.96(3) . 1_545 ?
Cs2 Nb1 Cs1 61.57(3) 1_545 2_655 ?
Cs2 Nb1 Cs1 83.11(3) 2_645 2_655 ?
Cs2 Nb1 Cs1' 50.70(19) 1_545 . ?
Cs2 Nb1 Cs1' 76.56(16) 2_645 . ?
Cs2 Nb1 Cs2 38.70(5) 1_545 2_645 ?
O1 Nb1 Nb2 152.76(17) . . ?
O1 Nb1 Cs1 39.75(17) . 2_655 ?
O1 Nb1 Cs1' 39.0(2) . . ?
O1 Nb1 Cs2 48.10(17) . 1_545 ?
O1 Nb1 Cs2 47.59(18) . 2_645 ?
O1 Nb1 O4 122.3(2) . . ?
O1 Nb1 O5 87.2(2) . . ?
O1 Nb1 O6 78.3(2) . . ?
O1 Nb1 O7 160.7(2) . . ?
O2 Nb1 Nb2 112.67(17) . . ?
O2 Nb1 Cs1 78.73(17) . 2_655 ?
O2 Nb1 Cs1' 81.8(2) . . ?
O2 Nb1 Cs2 78.29(17) . 1_545 ?
O2 Nb1 Cs2 48.17(18) . 2_645 ?
O2 Nb1 O1 44.1(2) . . ?
O2 Nb1 O4 78.4(2) . . ?
O2 Nb1 O5 89.7(2) . . ?
O2 Nb1 O6 122.3(2) . . ?
O2 Nb1 O7 148.8(2) . . ?
O3 Nb1 Nb2 99.27(16) . . ?
O3 Nb1 Cs1 117.55(16) . 2_655 ?
O3 Nb1 Cs1' 105.9(3) . . ?
O3 Nb1 Cs2 55.94(16) . 2_645 ?
O3 Nb1 Cs2 57.08(16) . 1_545 ?
O3 Nb1 O1 98.8(2) . . ?
O3 Nb1 O2 98.9(2) . . ?
O3 Nb1 O4 93.8(2) . . ?
O3 Nb1 O5 171.4(2) . . ?
O3 Nb1 O6 90.7(2) . . ?
O3 Nb1 O7 92.6(2) . . ?
O4 Nb1 Nb2 36.18(15) . . ?
O4 Nb1 Cs1 143.55(15) . 2_655 ?
O4 Nb1 Cs1' 154.0(2) . . ?
O4 Nb1 Cs2 138.68(16) . 1_545 ?
O4 Nb1 Cs2 101.91(15) . 2_645 ?
O4 Nb1 O5 88.0(2) . . ?
O5 Nb1 Nb2 77.34(13) . . ?
O5 Nb1 Cs1 63.84(13) . 2_655 ?
O5 Nb1 Cs1' 75.0(2) . . ?
O5 Nb1 Cs2 131.84(14) . 2_645 ?
O5 Nb1 Cs2 125.37(14) . 1_545 ?
O6 Nb1 Nb2 121.59(15) . . ?
O6 Nb1 Cs1 47.60(15) . 2_655 ?
O6 Nb1 Cs1' 41.3(2) . . ?
O6 Nb1 Cs2 98.65(15) . 2_645 ?
O6 Nb1 Cs2 60.24(15) . 1_545 ?
O6 Nb1 O4 157.8(2) . . ?
O6 Nb1 O5 84.5(2) . . ?
O6 Nb1 O7 86.1(2) . . ?
O7 Nb1 Nb2 36.44(13) . . ?
O7 Nb1 Cs1 120.97(13) . 2_655 ?
O7 Nb1 Cs1' 122.69(19) . . ?
O7 Nb1 Cs2 131.34(13) . 1_545 ?
O7 Nb1 Cs2 148.01(13) . 2_645 ?
O7 Nb1 O4 71.94(19) . . ?
O7 Nb1 O5 79.98(18) . . ?
Nb3 Nb2 Nb1 74.29(2) . . ?
O4 Nb2 Nb1 37.10(14) . . ?
O4 Nb2 Nb3 111.39(14) . . ?
O4 Nb2 O7 73.55(19) . . ?
O4 Nb2 O11 85.8(2) . . ?
O7 Nb2 Nb1 37.15(13) . . ?
O7 Nb2 Nb3 39.02(13) . . ?
O8 Nb2 Nb1 119.06(18) . . ?
O8 Nb2 Nb3 160.81(18) . . ?
O8 Nb2 O4 82.9(2) . . ?
O8 Nb2 O7 156.2(2) . . ?
O8 Nb2 O9 44.3(3) . . ?
O8 Nb2 O10 128.0(2) . . ?
O8 Nb2 O11 88.6(2) . . ?
O9 Nb2 Nb1 161.51(18) . . ?
O9 Nb2 Nb3 119.78(19) . . ?
O9 Nb2 O4 127.2(2) . . ?
O9 Nb2 O7 158.8(2) . . ?
O9 Nb2 O10 84.0(2) . . ?
O9 Nb2 O11 90.7(2) . . ?
O10 Nb2 Nb1 110.70(15) . . ?
O10 Nb2 Nb3 36.42(15) . . ?
O10 Nb2 O4 147.8(2) . . ?
O10 Nb2 O7 74.8(2) . . ?
O10 Nb2 O11 86.2(2) . . ?
O11 Nb2 Nb1 79.57(14) . . ?
O11 Nb2 Nb3 80.14(14) . . ?
O11 Nb2 O7 86.30(18) . . ?
O17 Nb2 Nb1 98.26(16) 2_535 . ?
O17 Nb2 Nb3 99.38(17) 2_535 . ?
O17 Nb2 O4 92.5(2) 2_535 . ?
O17 Nb2 O7 92.0(2) 2_535 . ?
O17 Nb2 O8 92.5(2) 2_535 . ?
O17 Nb2 O9 91.4(2) 2_535 . ?
O17 Nb2 O10 94.7(3) 2_535 . ?
O17 Nb2 O11 177.8(2) 2_535 . ?
Nb2 Nb3 Cs1 126.89(3) . 1_445 ?
Nb2 Nb3 Cs1' 119.58(16) . 2_545 ?
Nb2 Nb3 Cs2 75.75(3) . 2_545 ?
Nb2 Nb3 Cs2 113.01(3) . 1_445 ?
Cs1 Nb3 Cs2 115.17(3) 1_445 1_445 ?
Cs1 Nb3 Cs2 145.88(3) 1_445 2_545 ?
Cs2 Nb3 Cs1' 140.26(16) 2_545 2_545 ?
Cs2 Nb3 Cs1' 116.26(14) 1_445 2_545 ?
Cs2 Nb3 Cs2 37.34(5) 2_545 1_445 ?
O3 Nb3 Nb2 95.60(15) 2_535 . ?
O3 Nb3 Cs1 132.19(15) 2_535 1_445 ?
O3 Nb3 Cs1' 142.9(2) 2_535 2_545 ?
O3 Nb3 Cs2 50.98(15) 2_535 1_445 ?
O3 Nb3 Cs2 55.39(15) 2_535 2_545 ?
O3 Nb3 O7 89.2(2) 2_535 . ?
O3 Nb3 O10 91.7(2) 2_535 . ?
O3 Nb3 O14 168.0(2) 2_535 . ?
O3 Nb3 O15 87.8(2) 2_535 . ?
O7 Nb3 Nb2 38.01(12) . . ?
O7 Nb3 Cs1 110.25(12) . 1_445 ?
O7 Nb3 Cs1' 110.72(18) . 2_545 ?
O7 Nb3 Cs2 132.97(12) . 1_445 ?
O7 Nb3 Cs2 102.56(13) . 2_545 ?
O10 Nb3 Nb2 36.32(16) . . ?
O10 Nb3 Cs1 135.06(17) . 1_445 ?
O10 Nb3 Cs1' 123.3(2) . 2_545 ?
O10 Nb3 Cs2 47.20(16) . 2_545 ?
O10 Nb3 Cs2 82.57(16) . 1_445 ?
O10 Nb3 O7 73.7(2) . . ?
O10 Nb3 O14 89.9(2) . . ?
O10 Nb3 O15 158.9(2) . . ?
O12 Nb3 Nb2 114.2(3) . . ?
O12 Nb3 Cs1 84.8(3) . 1_445 ?
O12 Nb3 Cs1' 79.2(3) . 2_545 ?
O12 Nb3 Cs2 61.4(3) . 2_545 ?
O12 Nb3 Cs2 46.9(3) . 1_445 ?
O12 Nb3 O3 97.8(3) . 2_535 ?
O12 Nb3 O7 152.2(3) . . ?
O12 Nb3 O10 79.1(3) . . ?
O12 Nb3 O13 43.1(4) . . ?
O12 Nb3 O14 94.1(3) . . ?
O12 Nb3 O15 121.8(3) . . ?
O13 Nb3 Nb2 154.3(3) . . ?
O13 Nb3 Cs1 52.0(3) . 1_445 ?
O13 Nb3 Cs1' 53.5(3) . 2_545 ?
O13 Nb3 Cs2 63.4(3) . 1_445 ?
O13 Nb3 Cs2 95.9(3) . 2_545 ?
O13 Nb3 O3 99.5(3) . 2_535 ?
O13 Nb3 O7 161.3(3) . . ?
O13 Nb3 O10 122.0(3) . . ?
O13 Nb3 O14 89.7(3) . . ?
O13 Nb3 O15 78.7(3) . . ?
O14 Nb3 Nb2 78.78(14) . . ?
O14 Nb3 Cs1 49.59(14) . 1_445 ?
O14 Nb3 Cs1' 40.8(2) . 2_545 ?
O14 Nb3 Cs2 131.65(14) . 2_545 ?
O14 Nb3 Cs2 140.96(15) . 1_445 ?
O14 Nb3 O7 79.87(19) . . ?
O15 Nb3 Nb2 122.79(15) . . ?
O15 Nb3 Cs1 52.88(15) . 1_445 ?
O15 Nb3 Cs1' 64.2(2) . 2_545 ?
O15 Nb3 Cs2 112.82(15) . 1_445 ?
O15 Nb3 Cs2 141.75(15) . 2_545 ?
O15 Nb3 O7 85.19(19) . . ?
O15 Nb3 O14 86.5(2) . . ?
O16 Cd1 Cs1 97.20(13) 2_545 1_445 ?
O16 Cd1 O1W 86.4(2) 2_545 . ?
O16 Cd1 O2W 97.7(2) 2_545 . ?
O16 Cd1 O3W 87.5(2) 2_545 . ?
O16 Cd1 O4W 167.0(3) 2_545 . ?
O18 Cd1 Cs1 44.66(15) . 1_445 ?
O18 Cd1 O16 93.1(2) . 2_545 ?
O18 Cd1 O1W 176.8(2) . . ?
O18 Cd1 O2W 92.6(3) . . ?
O18 Cd1 O3W 96.4(2) . . ?
O18 Cd1 O4W 97.9(2) . . ?
O1W Cd1 Cs1 132.30(19) . 1_445 ?
O1W Cd1 O2W 84.4(3) . . ?
O1W Cd1 O3W 86.8(2) . . ?
O1W Cd1 O4W 83.1(3) . . ?
O2W Cd1 Cs1 48.0(2) . 1_445 ?
O2W Cd1 O3W 169.4(2) . . ?
O3W Cd1 Cs1 140.78(15) . 1_445 ?
O4W Cd1 Cs1 95.5(2) . 1_445 ?
O4W Cd1 O2W 88.8(3) . . ?
O4W Cd1 O3W 84.4(3) . . ?
O1 Cs1 O6 47.37(14) 2_655 2_655 ?
O1 Cs1 O12 62.07(18) 2_655 2 ?
O1 Cs1 O13 82.28(16) 2_655 2 ?
O1 Cs1 O13 140.35(18) 2_655 1_665 ?
O1 Cs1 O14 161.62(15) 2_655 1_665 ?
O1 Cs1 O15 144.97(15) 2_655 1_665 ?
O1 Cs1 O18 89.69(13) 2_655 2_655 ?
O1 Cs1 O18 106.13(14) 2_655 1_665 ?
O1 Cs1 O2W 61.24(16) 2_655 1_665 ?
O1 Cs1 O10W 82.5(5) 2_655 . ?
O6 Cs1 O12 98.09(18) 2_655 2 ?
O6 Cs1 O13 109.78(17) 2_655 2 ?
O6 Cs1 O13 171.45(19) 2_655 1_665 ?
O6 Cs1 O15 132.55(14) 2_655 1_665 ?
O6 Cs1 O18 42.60(12) 2_655 2_655 ?
O6 Cs1 O18 93.39(13) 2_655 1_665 ?
O6 Cs1 O2W 87.96(15) 2_655 1_665 ?
O6 Cs1 O10W 129.4(5) 2_655 . ?
O12 Cs1 O13 21.82(19) 2 2 ?
O12 Cs1 O18 123.82(19) 2 2_655 ?
O12 Cs1 O2W 91.15(19) 2 1_665 ?
O12 Cs1 O10W 53.9(4) 2 . ?
O13 Cs1 O12 85.9(2) 1_665 2 ?
O13 Cs1 O13 71.6(2) 1_665 2 ?
O13 Cs1 O15 45.36(17) 1_665 1_665 ?
O13 Cs1 O18 87.36(18) 1_665 1_665 ?
O13 Cs1 O18 129.11(17) 1_665 2_655 ?
O13 Cs1 O2W 99.6(2) 1_665 1_665 ?
O13 Cs1 O10W 59.0(5) 1_665 . ?
O14 Cs1 O6 119.28(14) 1_665 2_655 ?
O14 Cs1 O12 115.24(18) 1_665 2 ?
O14 Cs1 O13 52.26(18) 1_665 1_665 ?
O14 Cs1 O13 93.45(16) 1_665 2 ?
O14 Cs1 O15 52.21(13) 1_665 1_665 ?
O14 Cs1 O18 76.97(12) 1_665 2_655 ?
O14 Cs1 O18 85.56(13) 1_665 1_665 ?
O14 Cs1 O2W 136.37(15) 1_665 1_665 ?
O14 Cs1 O10W 111.2(5) 1_665 . ?
O15 Cs1 O12 128.71(18) 1_665 2 ?
O15 Cs1 O13 116.98(17) 1_665 2 ?
O15 Cs1 O18 102.82(13) 1_665 2_655 ?
O15 Cs1 O18 44.14(12) 1_665 1_665 ?
O15 Cs1 O2W 84.17(15) 1_665 1_665 ?
O15 Cs1 O10W 82.6(4) 1_665 . ?
O18 Cs1 O12 146.26(19) 1_665 2 ?
O18 Cs1 O13 153.65(18) 1_665 2 ?
O18 Cs1 O13 120.21(18) 2_655 2 ?
O18 Cs1 O18 85.28(13) 1_665 2_655 ?
O18 Cs1 O2W 57.55(15) 1_665 1_665 ?
O18 Cs1 O10W 94.7(3) 1_665 . ?
O2W Cs1 O13 109.40(18) 1_665 2 ?
O2W Cs1 O18 117.73(14) 1_665 2_655 ?
O2W Cs1 O10W 56.3(4) 1_665 . ?
O9W Cs1 O1 95.2(4) 2_655 2_655 ?
O9W Cs1 O6 78.7(4) 2_655 2_655 ?
O9W Cs1 O12 71.1(3) 2_655 2 ?
O9W Cs1 O13 58.0(3) 2_655 2 ?
O9W Cs1 O13 95.5(4) 2_655 1_665 ?
O9W Cs1 O14 67.7(3) 2_655 1_665 ?
O9W Cs1 O15 119.7(3) 2_655 1_665 ?
O9W Cs1 O18 64.1(3) 2_655 2_655 ?
O9W Cs1 O18 142.6(3) 2_655 1_665 ?
O9W Cs1 O2W 155.8(3) 2_655 1_665 ?
O9W Cs1 O10W 118.7(5) 2_655 . ?
O10W Cs1 O13 61.1(4) . 2 ?
O10W Cs1 O18 171.9(5) . 2_655 ?
Cs2 Cs1' Nb3 157.4(4) 1_545 2_545 ?
Cs2 Cs1' P1 128.7(4) 1_545 2_545 ?
Cs2 Cs1' P2 71.8(2) 1_545 . ?
P1 Cs1' Nb3 46.09(12) 2_545 2_545 ?
P2 Cs1' Nb3 123.5(3) . 2_545 ?
P2 Cs1' P1 86.0(2) . 2_545 ?
O1 Cs1' Nb3 142.8(4) . 2_545 ?
O1 Cs1' Cs2 54.2(2) . 1_545 ?
O1 Cs1' P1 154.1(4) . 2_545 ?
O1 Cs1' P2 70.3(2) . . ?
O1 Cs1' O6 47.6(2) . . ?
O1 Cs1' O13 88.9(3) . 1_655 ?
O1 Cs1' O13 125.9(4) . 2_545 ?
O1 Cs1' O18 92.8(3) . . ?
O6 Cs1' Nb3 138.5(4) . 2_545 ?
O6 Cs1' Cs2 62.0(2) . 1_545 ?
O6 Cs1' P1 108.1(3) . 2_545 ?
O6 Cs1' P2 22.70(12) . . ?
O6 Cs1' O13 125.7(4) . 1_655 ?
O6 Cs1' O13 153.4(5) . 2_545 ?
O6 Cs1' O18 45.20(19) . . ?
O12 Cs1' Nb3 111.1(3) 1_655 2_545 ?
O12 Cs1' Cs2 57.5(3) 1_655 1_545 ?
O12 Cs1' P1 141.1(4) 1_655 2_545 ?
O12 Cs1' P2 125.3(4) 1_655 . ?
O12 Cs1' O1 64.5(3) 1_655 . ?
O12 Cs1' O6 106.6(4) 1_655 . ?
O12 Cs1' O13 25.1(2) 1_655 1_655 ?
O12 Cs1' O13 85.9(3) 1_655 2_545 ?
O12 Cs1' O18 145.5(5) 1_655 . ?
O13 Cs1' Nb3 95.5(3) 1_655 2_545 ?
O13 Cs1' Nb3 25.99(15) 2_545 2_545 ?
O13 Cs1' Cs2 66.2(3) 1_655 1_545 ?
O13 Cs1' Cs2 140.5(4) 2_545 1_545 ?
O13 Cs1' P1 116.2(3) 1_655 2_545 ?
O13 Cs1' P1 70.5(2) 2_545 2_545 ?
O13 Cs1' P2 147.6(4) 2_545 . ?
O13 Cs1' P2 137.7(4) 1_655 . ?
O13 Cs1' O13 74.3(3) 1_655 2_545 ?
O14 Cs1' Nb3 26.42(14) 2_545 2_545 ?
O14 Cs1' Cs2 142.3(5) 2_545 1_545 ?
O14 Cs1' P1 20.29(12) 2_545 2_545 ?
O14 Cs1' P2 104.8(3) 2_545 . ?
O14 Cs1' O1 161.9(5) 2_545 . ?
O14 Cs1' O6 125.7(4) 2_545 . ?
O14 Cs1' O12 127.3(4) 2_545 1_655 ?
O14 Cs1' O13 50.2(2) 2_545 2_545 ?
O14 Cs1' O13 104.9(3) 2_545 1_655 ?
O14 Cs1' O18 82.0(3) 2_545 . ?
O18 Cs1' Nb3 102.6(3) . 2_545 ?
O18 Cs1' Cs2 88.4(3) . 1_545 ?
O18 Cs1' P1 63.10(19) . 2_545 ?
O18 Cs1' P2 22.90(11) . . ?
O18 Cs1' O13 128.4(4) . 2_545 ?
O18 Cs1' O13 147.0(5) . 1_655 ?
O9W Cs1' Nb3 101.0(6) . 2_545 ?
O9W Cs1' Cs2 61.8(6) . 1_545 ?
O9W Cs1' P1 70.3(5) . 2_545 ?
O9W Cs1' P2 83.5(6) . . ?
O9W Cs1' O1 115.4(7) . . ?
O9W Cs1' O6 95.9(6) . . ?
O9W Cs1' O12 89.3(6) . 1_655 ?
O9W Cs1' O13 72.5(6) . 1_655 ?
O9W Cs1' O13 107.9(6) . 2_545 ?
O9W Cs1' O14 80.5(6) . 2_545 ?
O9W Cs1' O18 77.1(5) . . ?
Cs2 Cs2 Cs1' 111.3(2) 2_655 1_565 ?
Cs2 Cs2 O1 64.62(12) 2_655 2_645 ?
Cs2 Cs2 O1 64.03(12) 2_655 1_565 ?
Cs2 Cs2 O2 90.37(12) 2_655 2_645 ?
Cs2 Cs2 O3 67.43(10) 2_655 2_645 ?
Cs2 Cs2 O3 66.06(10) 2_655 1_565 ?
Cs2 Cs2 O6 100.92(10) 2_655 1_565 ?
Cs2 Cs2 O10 100.04(13) 2_655 2_545 ?
Cs2 Cs2 O12 74.41(16) 2_655 1_665 ?
Cs2 Cs2 O12 60.05(15) 2_655 2_545 ?
Cs2 Cs2 O9W 141.1(3) 2_655 1_565 ?
O1 Cs2 Cs1' 153.9(2) 2_645 1_565 ?
O1 Cs2 Cs1' 54.6(2) 1_565 1_565 ?
O1 Cs2 O1 128.65(11) 2_645 1_565 ?
O1 Cs2 O2 27.37(15) 2_645 2_645 ?
O1 Cs2 O2 152.78(16) 1_565 2_645 ?
O1 Cs2 O3 105.47(14) 1_565 2_645 ?
O1 Cs2 O3 53.02(13) 2_645 2_645 ?
O1 Cs2 O3 52.55(13) 1_565 1_565 ?
O1 Cs2 O3 104.99(14) 2_645 1_565 ?
O1 Cs2 O6 151.85(14) 2_645 1_565 ?
O1 Cs2 O6 44.48(13) 1_565 1_565 ?
O1 Cs2 O10 101.34(14) 1_565 2_545 ?
O1 Cs2 O10 87.35(15) 2_645 2_545 ?
O1 Cs2 O12 103.24(18) 2_645 1_665 ?
O1 Cs2 O12 62.60(18) 1_565 1_665 ?
O1 Cs2 O12 58.43(16) 2_645 2_545 ?
O1 Cs2 O12 95.14(18) 1_565 2_545 ?
O1 Cs2 O9W 135.8(4) 2_645 1_565 ?
O1 Cs2 O9W 87.6(4) 1_565 1_565 ?
O2 Cs2 Cs1' 137.3(2) 2_645 1_565 ?
O2 Cs2 O3 127.19(14) 2_645 1_565 ?
O2 Cs2 O3 52.73(13) 2_645 2_645 ?
O2 Cs2 O6 160.54(14) 2_645 1_565 ?
O2 Cs2 O10 91.70(15) 2_645 2_545 ?
O2 Cs2 O12 103.29(18) 2_645 1_665 ?
O2 Cs2 O12 78.34(17) 2_645 2_545 ?
O2 Cs2 O9W 109.7(4) 2_645 1_565 ?
O3 Cs2 Cs1' 101.01(18) 2_645 1_565 ?
O3 Cs2 Cs1' 95.5(2) 1_565 1_565 ?
O3 Cs2 O3 133.49(9) 2_645 1_565 ?
O3 Cs2 O6 47.40(12) 1_565 1_565 ?
O3 Cs2 O6 146.53(13) 2_645 1_565 ?
O3 Cs2 O12 105.58(16) 2_645 2_545 ?
O3 Cs2 O12 48.85(15) 1_565 2_545 ?
O6 Cs2 Cs1' 52.37(19) 1_565 1_565 ?
O6 Cs2 O12 93.52(15) 1_565 2_545 ?
O10 Cs2 Cs1' 118.4(2) 2_545 1_565 ?
O10 Cs2 O3 140.31(14) 2_545 2_645 ?
O10 Cs2 O3 51.33(13) 2_545 1_565 ?
O10 Cs2 O6 70.89(14) 2_545 1_565 ?
O10 Cs2 O12 163.92(18) 2_545 1_665 ?
O10 Cs2 O12 42.67(17) 2_545 2_545 ?
O10 Cs2 O9W 111.9(3) 2_545 1_565 ?
O12 Cs2 Cs1' 144.4(2) 2_545 1_565 ?
O12 Cs2 Cs1' 52.8(2) 1_665 1_565 ?
O12 Cs2 O3 52.07(16) 1_665 2_645 ?
O12 Cs2 O3 113.41(17) 1_665 1_565 ?
O12 Cs2 O6 95.04(17) 1_665 1_565 ?
O12 Cs2 O12 134.47(13) 1_665 2_545 ?
O9W Cs2 Cs1' 33.4(4) 1_565 1_565 ?
O9W Cs2 O3 118.2(3) 1_565 1_565 ?
O9W Cs2 O3 98.0(3) 1_565 2_645 ?
O9W Cs2 O6 70.8(3) 1_565 1_565 ?
O9W Cs2 O12 68.7(3) 1_565 1_665 ?
O9W Cs2 O12 154.5(3) 1_565 2_545 ?
O5 P1 Cs1 94.7(2) . 1_445 ?
O5 P1 Cs1' 103.6(3) . 2_545 ?
O5 P1 O11 106.9(3) . . ?
O5 P1 O14 110.6(3) . . ?
O11 P1 Cs1 146.0(2) . 1_445 ?
O11 P1 Cs1' 144.6(3) . 2_545 ?
O14 P1 Cs1 38.95(19) . 1_445 ?
O14 P1 Cs1' 43.5(2) . 2_545 ?
O14 P1 O11 107.5(3) . . ?
O16 P1 Cs1 84.8(2) . 1_445 ?
O16 P1 Cs1' 73.9(3) . 2_545 ?
O16 P1 O5 111.1(3) . . ?
O16 P1 O11 110.3(3) . . ?
O16 P1 O14 110.3(3) . . ?
Cs1 P2 Cs1 79.98(4) 1_445 2_655 ?
O6 P2 Cs1 50.0(2) . 2_655 ?
O6 P2 Cs1 107.0(2) . 1_445 ?
O6 P2 Cs1' 53.4(3) . . ?
O6 P2 O15 110.9(3) . . ?
O6 P2 O17 107.6(3) . . ?
O15 P2 Cs1 56.7(2) . 1_445 ?
O15 P2 Cs1 126.4(2) . 2_655 ?
O15 P2 Cs1' 139.1(3) . . ?
O15 P2 O17 108.0(3) . . ?
O17 P2 Cs1 125.2(2) . 2_655 ?
O17 P2 Cs1 145.4(2) . 1_445 ?
O17 P2 Cs1' 112.9(3) . . ?
O18 P2 Cs1 60.6(2) . 2_655 ?
O18 P2 Cs1 59.2(2) . 1_445 ?
O18 P2 Cs1' 58.6(3) . . ?
O18 P2 O6 110.6(3) . . ?
O18 P2 O15 110.5(3) . . ?
O18 P2 O17 109.2(3) . . ?
Nb1 O1 Cs1 115.8(2) . 2_655 ?
Nb1 O1 Cs1' 117.8(3) . . ?
Nb1 O1 Cs2 103.9(2) . 1_545 ?
Nb1 O1 Cs2 104.5(2) . 2_645 ?
Cs1 O1 Cs2 87.92(15) 2_655 1_545 ?
Cs1 O1 Cs2 128.77(19) 2_655 2_645 ?
Cs2 O1 Cs1' 71.3(3) 1_545 . ?
Cs2 O1 Cs1' 115.0(3) 2_645 . ?
Cs2 O1 Cs2 51.35(11) 2_645 1_545 ?
O2 O1 Nb1 67.6(3) . . ?
O2 O1 Cs1 146.4(4) . 2_655 ?
O2 O1 Cs1' 162.7(5) . . ?
O2 O1 Cs2 124.8(4) . 1_545 ?
O2 O1 Cs2 77.1(3) . 2_645 ?
Nb1 O2 Cs2 104.0(2) . 2_645 ?
O1 O2 Nb1 68.3(3) . . ?
O1 O2 Cs2 75.5(3) . 2_645 ?
Nb1 O3 Nb3 160.7(3) . 2_535 ?
Nb1 O3 Cs2 96.96(19) . 2_645 ?
Nb1 O3 Cs2 95.75(19) . 1_545 ?
Nb3 O3 Cs2 96.46(18) 2_535 1_545 ?
Nb3 O3 Cs2 102.29(19) 2_535 2_645 ?
Cs2 O3 Cs2 46.51(9) 2_645 1_545 ?
Nb2 O4 Nb1 106.7(2) . . ?
P1 O5 Nb1 127.8(3) . . ?
Nb1 O6 Cs1 104.63(19) . 2_655 ?
Nb1 O6 Cs1' 113.2(3) . . ?
Nb1 O6 Cs2 89.27(18) . 1_545 ?
Cs1 O6 Cs2 77.86(11) 2_655 1_545 ?
Cs1' O6 Cs2 65.6(3) . 1_545 ?
P2 O6 Nb1 141.9(3) . . ?
P2 O6 Cs1 109.1(3) . 2_655 ?
P2 O6 Cs1' 103.9(3) . . ?
P2 O6 Cs2 114.4(2) . 1_545 ?
Nb1 O7 Nb3 142.5(2) . . ?
Nb2 O7 Nb1 106.4(2) . . ?
Nb2 O7 Nb3 103.0(2) . . ?
O9 O8 Nb2 68.1(3) . . ?
O8 O9 Nb2 67.6(3) . . ?
Nb2 O10 Nb3 107.3(2) . . ?
Nb2 O10 Cs2 124.4(2) . 2_545 ?
Nb3 O10 Cs2 104.7(2) . 2_545 ?
P1 O11 Nb2 122.7(3) . . ?
Nb3 O12 Cs1 163.7(4) . 2 ?
Nb3 O12 Cs1' 155.0(5) . 1_455 ?
Nb3 O12 Cs2 90.9(3) . 2_545 ?
Nb3 O12 Cs2 107.8(4) . 1_445 ?
Cs1 O12 Cs2 104.3(2) 2 2_545 ?
Cs1' O12 Cs2 102.5(3) 1_455 2_545 ?
Cs1' O12 Cs2 69.7(3) 1_455 1_445 ?
Cs2 O12 Cs1 80.07(19) 1_445 2 ?
Cs2 O12 Cs2 45.53(13) 1_445 2_545 ?
O13 O12 Nb3 68.9(4) . . ?
O13 O12 Cs1 95.8(5) . 2 ?
O13 O12 Cs1' 87.0(5) . 1_455 ?
O13 O12 Cs2 135.1(6) . 2_545 ?
O13 O12 Cs2 101.5(6) . 1_445 ?
Nb3 O13 Cs1 130.0(4) . 2 ?
Nb3 O13 Cs1 100.3(3) . 1_445 ?
Nb3 O13 Cs1' 100.6(4) . 2_545 ?
Nb3 O13 Cs1' 135.4(4) . 1_455 ?
Cs1 O13 Cs1 108.4(2) 1_445 2 ?
Cs1' O13 Cs1' 105.7(3) 1_455 2_545 ?
O12 O13 Nb3 67.9(4) . . ?
O12 O13 Cs1 62.4(4) . 2 ?
O12 O13 Cs1 132.2(7) . 1_445 ?
O12 O13 Cs1' 67.9(5) . 1_455 ?
O12 O13 Cs1' 118.6(7) . 2_545 ?
Nb3 O14 Cs1 100.20(18) . 1_445 ?
Nb3 O14 Cs1' 112.7(3) . 2_545 ?
P1 O14 Nb3 127.9(3) . . ?
P1 O14 Cs1 123.2(3) . 1_445 ?
P1 O14 Cs1' 116.2(3) . 2_545 ?
Nb3 O15 Cs1 97.21(18) . 1_445 ?
P2 O15 Nb3 143.8(3) . . ?
P2 O15 Cs1 100.3(2) . 1_445 ?
P1 O16 Cd1 126.1(3) . 2_545 ?
P2 O17 Nb2 154.7(3) . 2_535 ?
Cd1 O18 Cs1 107.8(2) . 1_445 ?
Cd1 O18 Cs1 122.9(2) . 2_655 ?
Cd1 O18 Cs1' 113.3(3) . . ?
Cs1 O18 Cs1 94.72(13) 1_445 2_655 ?
P2 O18 Cd1 128.4(3) . . ?
P2 O18 Cs1 97.6(3) . 2_655 ?
P2 O18 Cs1 98.1(3) . 1_445 ?
P2 O18 Cs1' 98.5(3) . . ?
Cd1 O2W Cs1 102.1(3) . 1_445 ?
Cs1 O9W Cs2 88.5(5) 2_655 1_545 ?
Cs1' O9W Cs2 84.8(7) . 1_545 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
