#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/61/7036154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7036154
loop_
_publ_author_name
'Molina, P. I.'
'Sures, D. J.'
'Miró, P'
'Zakharov, L. N.'
'Nyman, M.'
_publ_section_title
;
 Bridging the opposite chemistries of tantalum and tungsten
 polyoxometalates.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15813
_journal_page_last               15822
_journal_paper_doi               10.1039/c5dt02290h
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'Cs5 H15 Nb O39.5 W9'
_chemical_formula_weight         3051.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-04-24 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.160(2)
_cell_angle_beta                 100.815(2)
_cell_angle_gamma                115.949(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8464(4)
_cell_length_b                   10.2634(4)
_cell_length_c                   11.5535(4)
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      34.70
_cell_measurement_theta_min      2.29
_cell_volume                     991.98(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17629
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         1.865
_diffrn_source                   'sealed tube with triumph'
_exptl_absorpt_coefficient_mu    30.880
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    5.108
_exptl_crystal_description       block
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.090
_refine_diff_density_max         1.838
_refine_diff_density_min         -1.809
_refine_diff_density_rms         0.414
_refine_ls_extinction_coef       0.00181(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0365
_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)+(0.0169P)²+9.8107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3695
_reflns_number_total             4770
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02290h2.cif
_cod_data_source_block           mo_mayr124_0m
_cod_depositor_comments
'Adding full bibliography for 7036154--7036157.cif.'
_cod_original_formula_sum        'H15 Cs5 Nb O39.50 W9'
_cod_database_code               7036154
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.098
_shelx_estimated_absorpt_t_max   0.168
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
W1 W 0.24212(6) 0.37272(5) 0.82052(4) 0.01366(12) Uani 1 1 d . .
W2 W 0.32186(6) 0.11334(6) 0.68518(4) 0.01420(12) Uani 0.875 1 d . P
W3 W 0.22670(6) 0.31909(5) 0.52747(4) 0.01227(12) Uani 0.875 1 d . P
W4 W -0.10721(6) 0.21521(6) 0.60705(4) 0.01381(12) Uani 0.875 1 d . P
W5 W -0.01052(6) 0.00985(6) 0.76460(4) 0.01627(13) Uani 0.875 1 d . P
Nb2 Nb 0.32186(6) 0.11334(6) 0.68518(4) 0.01420(12) Uani 0.125 1 d . P
Nb3 Nb 0.22670(6) 0.31909(5) 0.52747(4) 0.01227(12) Uani 0.125 1 d . P
Nb4 Nb -0.10721(6) 0.21521(6) 0.60705(4) 0.01381(12) Uani 0.125 1 d . P
Nb5 Nb -0.01052(6) 0.00985(6) 0.76460(4) 0.01627(13) Uani 0.125 1 d . P
Cs1 Cs 0.26543(11) 0.48230(10) 1.19711(7) 0.0339(2) Uani 1 1 d . .
Cs2 Cs 0.50936(9) 0.21499(8) 0.35227(6) 0.02065(17) Uani 1 1 d . .
O1 O 0.1111(9) 0.1703(8) 0.6495(6) 0.0116(15) Uani 1 1 d . .
O2 O 0.3842(9) 0.2910(9) 0.8209(7) 0.0180(17) Uani 1 1 d . .
O3 O 0.3155(10) 0.4607(9) 0.6951(7) 0.0201(18) Uani 1 1 d . .
O4 O 0.0470(9) 0.3749(9) 0.7572(7) 0.0164(17) Uani 1 1 d . .
O5 O 0.1183(10) 0.2043(9) 0.8845(6) 0.0193(18) Uani 1 1 d . .
O6 O 0.3744(9) 0.2490(8) 0.5831(6) 0.0145(16) Uani 1 1 d . .
O7 O 0.0352(10) 0.3333(9) 0.5205(7) 0.0198(18) Uani 1 1 d . .
O8 O -0.1610(10) 0.0784(9) 0.7103(7) 0.0189(18) Uani 1 1 d . .
O9 O 0.1792(10) -0.0048(9) 0.7688(7) 0.0206(18) Uani 1 1 d . .
O10 O 0.3376(10) 0.5237(9) 0.9505(7) 0.0223(19) Uani 1 1 d . .
O11 O 0.4892(11) 0.0954(11) 0.7293(9) 0.040(3) Uani 1 1 d . .
O12 O 0.3294(12) 0.4526(10) 0.4577(7) 0.036(3) Uani 1 1 d . .
O13 O 0.7546(11) 0.2766(11) 0.5992(8) 0.032(2) Uani 1 1 d . .
O14 O -0.0970(14) -0.0971(10) 0.8601(8) 0.054(4) Uani 1 1 d . .
O15 O 0.1159(10) 0.1481(9) 0.3896(7) 0.0193(18) Uani 1 1 d . .
O16 O -0.2091(9) 0.0511(8) 0.4618(6) 0.0160(17) Uani 1 1 d . .
O1S O 0.3919(13) 0.2106(15) 1.0749(10) 0.061(4) Uani 1 1 d . .
O2S O 0.8609(16) 0.3283(12) 0.2840(10) 0.062(4) Uani 1 1 d . .
O3S O 0.950(3) 0.432(3) 0.970(2) 0.067(9) Uani 0.5 1 d . P
O4S O -0.153(5) 0.302(4) 0.932(3) 0.083(10) Uani 0.5 1 d . P
O5S O 0.5000 0.0000 1.0000 0.109(16) Uiso 0.5 2 d S P
O6S O 0.787(3) 0.185(3) 0.9916(19) 0.021(5) Uiso 0.5 1 d . P
Cs3A Cs 0.7116(15) 0.1282(13) 1.0094(8) 0.044(2) Uani 0.25 1 d . P
Cs3B Cs 0.693(3) 0.135(2) 1.0268(14) 0.120(8) Uani 0.25 1 d . P
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'
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'
W W -0.8490 6.8722 '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'
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
O10 W1 O3 103.3(4) . .
O10 W1 O2 103.5(4) . .
O3 W1 O2 87.8(3) . .
O10 W1 O4 102.6(4) . .
O3 W1 O4 88.0(3) . .
O2 W1 O4 153.8(3) . .
O10 W1 O5 102.3(3) . .
O3 W1 O5 154.3(3) . .
O2 W1 O5 86.0(3) . .
O4 W1 O5 86.8(3) . .
O10 W1 O1 178.9(3) . .
O3 W1 O1 77.6(3) . .
O2 W1 O1 77.1(3) . .
O4 W1 O1 76.7(3) . .
O5 W1 O1 76.7(3) . .
O10 W1 Cs1 39.3(3) . .
O3 W1 Cs1 142.4(2) . .
O2 W1 Cs1 102.5(2) . .
O4 W1 Cs1 96.6(2) . .
O5 W1 Cs1 63.2(2) . .
O1 W1 Cs1 139.74(17) . .
O10 W1 Cs1 82.4(3) . 2_667
O3 W1 Cs1 58.5(3) . 2_667
O2 W1 Cs1 41.4(2) . 2_667
O4 W1 Cs1 146.1(2) . 2_667
O5 W1 Cs1 125.4(2) . 2_667
O1 W1 Cs1 98.68(18) . 2_667
Cs1 W1 Cs1 107.094(16) . 2_667
O11 W2 O16 99.3(4) . 2_556
O11 W2 O6 103.9(4) . .
O16 W2 O6 88.2(3) 2_556 .
O11 W2 O9 105.1(4) . .
O16 W2 O9 89.6(3) 2_556 .
O6 W2 O9 150.9(3) . .
O11 W2 O2 97.3(4) . .
O16 W2 O2 163.3(3) 2_556 .
O6 W2 O2 87.0(3) . .
O9 W2 O2 86.8(3) . .
O11 W2 O1 171.6(4) . .
O16 W2 O1 89.1(3) 2_556 .
O6 W2 O1 75.6(3) . .
O9 W2 O1 75.4(3) . .
O2 W2 O1 74.2(3) . .
O11 W2 Cs1 66.4(3) . 2_667
O16 W2 Cs1 136.4(2) 2_556 2_667
O6 W2 Cs1 58.9(2) . 2_667
O9 W2 Cs1 133.2(2) . 2_667
O2 W2 Cs1 51.6(2) . 2_667
O1 W2 Cs1 106.94(18) . 2_667
O11 W2 Cs2 38.0(3) . 2_656
O16 W2 Cs2 64.8(2) 2_556 2_656
O6 W2 Cs2 116.1(2) . 2_656
O9 W2 Cs2 88.9(2) . 2_656
O2 W2 Cs2 131.4(2) . 2_656
O1 W2 Cs2 149.80(18) . 2_656
Cs1 W2 Cs2 102.63(2) 2_667 2_656
O11 W2 Cs3B 67.0(5) . 2_657
O16 W2 Cs3B 101.3(3) 2_556 2_657
O6 W2 Cs3B 167.6(4) . 2_657
O9 W2 Cs3B 38.6(4) . 2_657
O2 W2 Cs3B 86.0(3) . 2_657
O1 W2 Cs3B 112.2(3) . 2_657
Cs1 W2 Cs3B 108.9(3) 2_667 2_657
Cs2 W2 Cs3B 62.3(3) 2_656 2_657
O12 W3 O15 99.4(4) . .
O12 W3 O6 102.4(4) . .
O15 W3 O6 90.2(3) . .
O12 W3 O7 104.0(4) . .
O15 W3 O7 90.2(3) . .
O6 W3 O7 153.2(3) . .
O12 W3 O3 95.4(4) . .
O15 W3 O3 165.2(3) . .
O6 W3 O3 86.2(3) . .
O7 W3 O3 86.7(3) . .
O12 W3 O1 171.0(3) . .
O15 W3 O1 89.6(3) . .
O6 W3 O1 76.7(3) . .
O7 W3 O1 76.5(3) . .
O3 W3 O1 75.6(3) . .
O12 W3 Cs2 66.1(3) . .
O15 W3 Cs2 65.3(2) . .
O6 W3 Cs2 49.75(19) . .
O7 W3 Cs2 150.1(2) . .
O3 W3 Cs2 121.4(2) . .
O1 W3 Cs2 117.94(17) . .
O12 W3 Cs2 47.8(3) . 2_666
O15 W3 Cs2 145.8(2) . 2_666
O6 W3 Cs2 104.5(2) . 2_666
O7 W3 Cs2 89.8(2) . 2_666
O3 W3 Cs2 48.7(2) . 2_666
O1 W3 Cs2 123.49(17) . 2_666
Cs2 W3 Cs2 100.979(17) . 2_666
O12 W3 Cs1 30.1(3) . 1_554
O15 W3 Cs1 72.6(2) . 1_554
O6 W3 Cs1 115.30(19) . 1_554
O7 W3 Cs1 90.3(2) . 1_554
O3 W3 Cs1 121.8(2) . 1_554
O1 W3 Cs1 157.93(18) . 1_554
Cs2 W3 Cs1 66.865(17) . 1_554
Cs2 W3 Cs1 73.225(17) 2_666 1_554
O13 W4 O16 100.0(4) 1_455 .
O13 W4 O8 103.9(4) 1_455 .
O16 W4 O8 91.7(3) . .
O13 W4 O7 104.2(4) 1_455 .
O16 W4 O7 88.4(3) . .
O8 W4 O7 151.4(3) . .
O13 W4 O4 95.3(4) 1_455 .
O16 W4 O4 164.5(3) . .
O8 W4 O4 87.2(3) . .
O7 W4 O4 85.2(3) . .
O13 W4 O1 169.4(3) 1_455 .
O16 W4 O1 90.5(3) . .
O8 W4 O1 76.6(3) . .
O7 W4 O1 74.9(3) . .
O4 W4 O1 74.1(3) . .
O13 W4 Cs2 37.6(3) 1_455 1_455
O16 W4 Cs2 65.6(2) . 1_455
O8 W4 Cs2 117.8(2) . 1_455
O7 W4 Cs2 88.1(2) . 1_455
O4 W4 Cs2 128.1(2) . 1_455
O1 W4 Cs2 151.29(15) . 1_455
O14 W5 O9 105.0(5) . .
O14 W5 O5 99.1(4) . .
O9 W5 O5 88.3(3) . .
O14 W5 O8 101.5(5) . .
O9 W5 O8 153.5(3) . .
O5 W5 O8 87.9(3) . .
O14 W5 O15 98.5(4) . 2_556
O9 W5 O15 88.8(3) . 2_556
O5 W5 O15 162.3(3) . 2_556
O8 W5 O15 86.9(3) . 2_556
O14 W5 O1 175.4(3) . .
O9 W5 O1 76.3(3) . .
O5 W5 O1 76.4(3) . .
O8 W5 O1 77.3(3) . .
O15 W5 O1 86.0(3) 2_556 .
O14 W5 Cs2 66.3(4) . 2_556
O9 W5 Cs2 146.8(2) . 2_556
O5 W5 Cs2 124.2(2) . 2_556
O8 W5 Cs2 48.2(2) . 2_556
O15 W5 Cs2 62.5(2) 2_556 2_556
O1 W5 Cs2 115.07(18) . 2_556
O14 W5 Cs3A 64.5(5) . 2_657
O9 W5 Cs3A 42.0(3) . 2_657
O5 W5 Cs3A 84.4(3) . 2_657
O8 W5 Cs3A 162.5(3) . 2_657
O15 W5 Cs3A 104.9(3) 2_556 2_657
O1 W5 Cs3A 115.8(3) . 2_657
Cs2 W5 Cs3A 126.10(17) 2_556 2_657
O14 W5 Cs3B 67.6(5) . 2_657
O9 W5 Cs3B 38.4(3) . 2_657
O5 W5 Cs3B 86.0(3) . 2_657
O8 W5 Cs3B 166.4(3) . 2_657
O15 W5 Cs3B 102.4(3) 2_556 2_657
O1 W5 Cs3B 112.9(3) . 2_657
Cs2 W5 Cs3B 127.8(3) 2_556 2_657
Cs3A W5 Cs3B 3.9(4) 2_657 2_657
O12 Cs1 O3S 137.9(5) 1_556 2_667
O12 Cs1 O10 156.3(3) 1_556 .
O3S Cs1 O10 64.7(5) 2_667 .
O12 Cs1 O13 64.4(2) 1_556 2_667
O3S Cs1 O13 80.1(5) 2_667 2_667
O10 Cs1 O13 126.5(2) . 2_667
O12 Cs1 O2 103.8(2) 1_556 2_667
O3S Cs1 O2 102.1(6) 2_667 2_667
O10 Cs1 O2 56.7(2) . 2_667
O13 Cs1 O2 96.9(2) 2_667 2_667
O12 Cs1 O4S 133.7(5) 1_556 2_567
O3S Cs1 O4S 21.4(7) 2_667 2_567
O10 Cs1 O4S 63.2(4) . 2_567
O13 Cs1 O4S 69.4(5) 2_667 2_567
O2 Cs1 O4S 84.9(6) 2_667 2_567
O12 Cs1 O14 79.5(2) 1_556 2_557
O3S Cs1 O14 110.3(6) 2_667 2_557
O10 Cs1 O14 100.68(19) . 2_557
O13 Cs1 O14 129.7(2) 2_667 2_557
O2 Cs1 O14 126.1(2) 2_667 2_557
O4S Cs1 O14 131.5(7) 2_567 2_557
O12 Cs1 O3S 137.7(5) 1_556 1_455
O3S Cs1 O3S 21.7(11) 2_667 1_455
O10 Cs1 O3S 65.7(5) . 1_455
O13 Cs1 O3S 95.3(4) 2_667 1_455
O2 Cs1 O3S 115.6(5) 2_667 1_455
O4S Cs1 O3S 42.9(10) 2_567 1_455
O14 Cs1 O3S 88.7(6) 2_557 1_455
O12 Cs1 O6 60.8(2) 1_556 2_667
O3S Cs1 O6 123.3(6) 2_667 2_667
O10 Cs1 O6 102.7(2) . 2_667
O13 Cs1 O6 64.0(2) 2_667 2_667
O2 Cs1 O6 46.34(17) 2_667 2_667
O4S Cs1 O6 102.1(7) 2_567 2_667
O14 Cs1 O6 126.4(2) 2_557 2_667
O3S Cs1 O6 144.9(5) 1_455 2_667
O12 Cs1 O1S 94.8(2) 1_556 .
O3S Cs1 O1S 122.6(5) 2_667 .
O10 Cs1 O1S 69.5(2) . .
O13 Cs1 O1S 157.2(2) 2_667 .
O2 Cs1 O1S 78.5(2) 2_667 .
O4S Cs1 O1S 131.3(4) 2_567 .
O14 Cs1 O1S 47.9(3) 2_557 .
O3S Cs1 O1S 106.9(4) 1_455 .
O6 Cs1 O1S 98.5(2) 2_667 .
O12 Cs1 O11 98.1(2) 1_556 2_667
O3S Cs1 O11 77.4(6) 2_667 2_667
O10 Cs1 O11 78.1(2) . 2_667
O13 Cs1 O11 54.9(2) 2_667 2_667
O2 Cs1 O11 45.9(2) 2_667 2_667
O4S Cs1 O11 56.0(7) 2_567 2_667
O14 Cs1 O11 171.1(3) 2_557 2_667
O3S Cs1 O11 98.7(5) 1_455 2_667
O6 Cs1 O11 46.33(18) 2_667 2_667
O1S Cs1 O11 124.4(2) . 2_667
O12 Cs1 O5 132.9(2) 1_556 .
O3S Cs1 O5 74.7(5) 2_667 .
O10 Cs1 O5 48.29(18) . .
O13 Cs1 O5 153.2(2) 2_667 .
O2 Cs1 O5 97.28(18) 2_667 .
O4S Cs1 O5 89.3(6) 2_567 .
O14 Cs1 O5 54.35(17) 2_557 .
O3S Cs1 O5 58.0(4) 1_455 .
O6 Cs1 O5 139.33(17) 2_667 .
O1S Cs1 O5 48.9(2) . .
O11 Cs1 O5 126.03(19) 2_667 .
O13 Cs2 O11 86.2(2) . 2_656
O13 Cs2 O1S 156.7(3) . 1_554
O11 Cs2 O1S 91.7(3) 2_656 1_554
O13 Cs2 O3 98.1(2) . 2_666
O11 Cs2 O3 134.5(2) 2_656 2_666
O1S Cs2 O3 67.3(3) 1_554 2_666
O13 Cs2 O6 68.7(2) . .
O11 Cs2 O6 114.9(2) 2_656 .
O1S Cs2 O6 132.1(3) 1_554 .
O3 Cs2 O6 108.60(19) 2_666 .
O13 Cs2 O12 63.2(2) . 2_666
O11 Cs2 O12 148.6(2) 2_656 2_666
O1S Cs2 O12 113.2(3) 1_554 2_666
O3 Cs2 O12 50.69(18) 2_666 2_666
O6 Cs2 O12 62.4(2) . 2_666
O13 Cs2 O8 116.1(2) . 2_556
O11 Cs2 O8 67.2(2) 2_656 2_556
O1S Cs2 O8 84.1(2) 1_554 2_556
O3 Cs2 O8 142.1(2) 2_666 2_556
O6 Cs2 O8 72.33(19) . 2_556
O12 Cs2 O8 131.4(2) 2_666 2_556
O13 Cs2 O2S 75.4(2) . .
O11 Cs2 O2S 77.9(3) 2_656 .
O1S Cs2 O2S 81.4(3) 1_554 .
O3 Cs2 O2S 60.0(2) 2_666 .
O6 Cs2 O2S 140.4(2) . .
O12 Cs2 O2S 87.0(3) 2_666 .
O8 Cs2 O2S 141.6(2) 2_556 .
O13 Cs2 O15 113.0(2) . .
O11 Cs2 O15 110.8(2) 2_656 .
O1S Cs2 O15 89.4(2) 1_554 .
O3 Cs2 O15 108.79(19) 2_666 .
O6 Cs2 O15 45.01(17) . .
O12 Cs2 O15 89.1(2) 2_666 .
O8 Cs2 O15 44.21(18) 2_556 .
O2S Cs2 O15 167.68(19) . .
O13 Cs2 O12 100.6(2) . .
O11 Cs2 O12 153.7(2) 2_656 .
O1S Cs2 O12 91.5(3) 1_554 .
O3 Cs2 O12 70.04(19) 2_666 .
O6 Cs2 O12 47.50(17) . .
O12 Cs2 O12 49.3(3) 2_666 .
O8 Cs2 O12 87.27(19) 2_556 .
O2S Cs2 O12 128.4(2) . .
O15 Cs2 O12 43.16(18) . .
O13 Cs2 W3 93.30(15) . .
O11 Cs2 W3 130.6(2) 2_656 .
O1S Cs2 W3 105.5(2) 1_554 .
O3 Cs2 W3 94.45(14) 2_666 .
O6 Cs2 W3 27.25(13) . .
O12 Cs2 W3 62.65(18) 2_666 .
O8 Cs2 W3 69.05(13) 2_556 .
O2S Cs2 W3 149.30(18) . .
O15 Cs2 W3 27.31(12) . .
O12 Cs2 W3 24.80(12) . .
W1 O1 W3 91.5(3) . .
W1 O1 W5 91.3(2) . .
W3 O1 W5 177.2(3) . .
W1 O1 W4 91.7(2) . .
W3 O1 W4 90.9(2) . .
W5 O1 W4 89.4(2) . .
W1 O1 W2 91.1(3) . .
W3 O1 W2 89.8(2) . .
W5 O1 W2 89.8(2) . .
W4 O1 W2 177.2(4) . .
W1 O2 W2 117.6(4) . .
W1 O2 Cs1 115.8(3) . 2_667
W2 O2 Cs1 100.2(3) . 2_667
W1 O3 W3 115.3(4) . .
W1 O3 Cs2 140.0(4) . 2_666
W3 O3 Cs2 103.4(3) . 2_666
W1 O4 W4 117.5(4) . .
W5 O5 W1 115.6(3) . .
W5 O5 Cs1 155.1(3) . .
W1 O5 Cs1 89.1(3) . .
W2 O6 W3 117.9(4) . .
W2 O6 Cs2 126.4(3) . .
W3 O6 Cs2 103.0(3) . .
W2 O6 Cs1 93.3(3) . 2_667
W3 O6 Cs1 116.5(3) . 2_667
Cs2 O6 Cs1 98.22(18) . 2_667
W3 O7 W4 117.7(4) . .
W5 O8 W4 116.7(4) . .
W5 O8 Cs2 105.5(3) . 2_556
W4 O8 Cs2 123.1(3) . 2_556
W5 O9 W2 118.5(4) . .
W5 O9 Cs3B 119.6(5) . 2_657
W2 O9 Cs3B 119.2(5) . 2_657
W5 O9 Cs3A 114.5(4) . 2_657
W2 O9 Cs3A 123.4(4) . 2_657
Cs3B O9 Cs3A 5.5(6) 2_657 2_657
W1 O10 Cs1 120.2(4) . .
W1 O10 Cs3B 123.3(4) . 2_667
Cs1 O10 Cs3B 94.4(4) . 2_667
W1 O10 Cs3A 124.7(4) . 2_667
Cs1 O10 Cs3A 90.5(2) . 2_667
Cs3B O10 Cs3A 4.2(5) 2_667 2_667
W2 O11 Cs2 122.4(4) . 2_656
W2 O11 Cs3A 132.3(5) . .
Cs2 O11 Cs3A 84.6(3) 2_656 .
W2 O11 Cs3B 127.3(6) . .
Cs2 O11 Cs3B 87.7(4) 2_656 .
Cs3A O11 Cs3B 5.0(6) . .
W2 O11 Cs1 88.8(4) . 2_667
Cs2 O11 Cs1 144.1(3) 2_656 2_667
Cs3A O11 Cs1 86.0(3) . 2_667
Cs3B O11 Cs1 85.7(4) . 2_667
W3 O12 Cs1 133.3(4) . 1_554
W3 O12 Cs2 109.0(3) . 2_666
Cs1 O12 Cs2 108.6(2) 1_554 2_666
W3 O12 Cs2 89.1(4) . .
Cs1 O12 Cs2 86.8(2) 1_554 .
Cs2 O12 Cs2 130.7(3) 2_666 .
Nb4 O13 W4 0.00(3) 1_655 1_655
Nb4 O13 Cs2 122.9(4) 1_655 .
W4 O13 Cs2 122.9(4) 1_655 .
Nb4 O13 Cs1 129.4(4) 1_655 2_667
W4 O13 Cs1 129.4(4) 1_655 2_667
Cs2 O13 Cs1 106.7(2) . 2_667
W5 O14 Cs1 126.3(4) . 2_557
W3 O15 Nb5 172.7(4) . 2_556
W3 O15 W5 172.7(4) . 2_556
Nb5 O15 W5 0.00(6) 2_556 2_556
W3 O15 Cs2 87.4(3) . .
Nb5 O15 Cs2 90.1(3) 2_556 .
W5 O15 Cs2 90.1(3) 2_556 .
W4 O16 Nb2 176.9(5) . 2_556
W4 O16 W2 176.9(5) . 2_556
Nb2 O16 W2 0.00(6) 2_556 2_556
Cs3A O1S Cs2 90.4(3) 2_657 1_556
Cs3A O1S Cs3B 5.2(6) 2_657 2_657
Cs2 O1S Cs3B 92.8(4) 1_556 2_657
Cs3A O1S Cs3B 65.9(4) 2_657 .
Cs2 O1S Cs3B 86.5(4) 1_556 .
Cs3B O1S Cs3B 61.6(7) 2_657 .
Cs3A O1S Cs1 143.4(5) 2_657 .
Cs2 O1S Cs1 86.0(3) 1_556 .
Cs3B O1S Cs1 148.2(6) 2_657 .
Cs3B O1S Cs1 149.6(5) . .
Cs3A O1S Cs3A 65.8(5) 2_657 .
Cs2 O1S Cs3A 88.8(3) 1_556 .
Cs3B O1S Cs3A 61.4(4) 2_657 .
Cs3B O1S Cs3A 2.3(3) . .
Cs1 O1S Cs3A 150.2(4) . .
Cs3B O2S Cs3A 4.9(7) 1_554 1_554
Cs3B O2S Cs2 90.9(6) 1_554 .
Cs3A O2S Cs2 95.6(4) 1_554 .
O4S O3S O3S 168(4) 1_655 2_767
O4S O3S Cs1 89(2) 1_655 2_667
O3S O3S Cs1 94(3) 2_767 2_667
O4S O3S Cs3A 27.8(16) 1_655 .
O3S O3S Cs3A 141(3) 2_767 .
Cs1 O3S Cs3A 103.7(9) 2_667 .
O4S O3S Cs3B 31.5(16) 1_655 .
O3S O3S Cs3B 137(3) 2_767 .
Cs1 O3S Cs3B 102.0(9) 2_667 .
Cs3A O3S Cs3B 5.2(6) . .
O4S O3S Cs1 113(2) 1_655 1_655
O3S O3S Cs1 64(2) 2_767 1_655
Cs1 O3S Cs1 158.3(11) 2_667 1_655
Cs3A O3S Cs1 94.2(8) . 1_655
Cs3B O3S Cs1 94.7(8) . 1_655
O3S O4S O6S 132(3) 1_455 1_455
O3S O4S Cs3A 137(2) 1_455 1_455
O6S O4S Cs3A 12.3(9) 1_455 1_455
O3S O4S Cs3B 133(2) 1_455 1_455
O6S O4S Cs3B 17.3(12) 1_455 1_455
Cs3A O4S Cs3B 6.8(8) 1_455 1_455
O3S O4S Cs1 70(2) 1_455 2_567
O6S O4S Cs1 139(2) 1_455 2_567
Cs3A O4S Cs1 127.2(14) 1_455 2_567
Cs3B O4S Cs1 122.4(13) 1_455 2_567
Cs3B O5S Cs3B 180.0 2_657 .
Cs3B O5S Cs3A 8.5(9) 2_657 2_657
Cs3B O5S Cs3A 171.5(9) . 2_657
Cs3B O5S Cs3A 171.5(9) 2_657 .
Cs3B O5S Cs3A 8.5(9) . .
Cs3A O5S Cs3A 180.0 2_657 .
Cs3A O6S Cs3B 13.1(17) . .
Cs3A O6S O4S 146(3) . 1_655
Cs3B O6S O4S 139(3) . 1_655
O6S Cs3A O5S 160.6(15) . .
O6S Cs3A O4S 22.2(17) . 1_655
O5S Cs3A O4S 140.2(11) . 1_655
O6S Cs3A O1S 116.3(16) . 2_657
O5S Cs3A O1S 65.8(4) . 2_657
O4S Cs3A O1S 127.2(9) 1_655 2_657
O6S Cs3A O3S 23.0(15) . .
O5S Cs3A O3S 146.2(7) . .
O4S Cs3A O3S 15.2(10) 1_655 .
O1S Cs3A O3S 138.3(7) 2_657 .
O6S Cs3A O2S 90.5(15) . 1_556
O5S Cs3A O2S 103.8(5) . 1_556
O4S Cs3A O2S 95.9(10) 1_655 1_556
O1S Cs3A O2S 125.3(4) 2_657 1_556
O3S Cs3A O2S 80.7(6) . 1_556
O6S Cs3A O9 110.3(16) . 2_657
O5S Cs3A O9 88.6(4) . 2_657
O4S Cs3A O9 130.9(11) 1_655 2_657
O1S Cs3A O9 67.7(3) 2_657 2_657
O3S Cs3A O9 120.3(6) . 2_657
O2S Cs3A O9 58.1(3) 1_556 2_657
O6S Cs3A O11 86.8(14) . .
O5S Cs3A O11 73.9(3) . .
O4S Cs3A O11 69.5(10) 1_655 .
O1S Cs3A O11 88.9(3) 2_657 .
O3S Cs3A O11 82.4(6) . .
O2S Cs3A O11 142.4(5) 1_556 .
O9 Cs3A O11 155.2(5) 2_657 .
O6S Cs3A Cs3B 158.7(15) . 2_657
O5S Cs3A Cs3B 4.1(4) . 2_657
O4S Cs3A Cs3B 139.7(10) 1_655 2_657
O1S Cs3A Cs3B 62.5(4) 2_657 2_657
O3S Cs3A Cs3B 147.3(5) . 2_657
O2S Cs3A Cs3B 107.5(4) 1_556 2_657
O9 Cs3A Cs3B 89.3(3) 2_657 2_657
O11 Cs3A Cs3B 72.0(3) . 2_657
O6S Cs3A Cs3A 160.6(15) . 2_657
O5S Cs3A Cs3A 0.0(3) . 2_657
O4S Cs3A Cs3A 140.2(11) 1_655 2_657
O1S Cs3A Cs3A 65.8(4) 2_657 2_657
O3S Cs3A Cs3A 146.2(7) . 2_657
O2S Cs3A Cs3A 103.8(5) 1_556 2_657
O9 Cs3A Cs3A 88.6(4) 2_657 2_657
O11 Cs3A Cs3A 73.9(3) . 2_657
Cs3B Cs3A Cs3A 4.1(4) 2_657 2_657
O6S Cs3A O1S 125.4(15) . .
O5S Cs3A O1S 48.3(4) . .
O4S Cs3A O1S 105.8(9) 1_655 .
O1S Cs3A O1S 114.2(5) 2_657 .
O3S Cs3A O1S 102.7(6) . .
O2S Cs3A O1S 76.5(4) 1_556 .
O9 Cs3A O1S 106.6(4) 2_657 .
O11 Cs3A O1S 74.8(3) . .
Cs3B Cs3A O1S 51.7(3) 2_657 .
Cs3A Cs3A O1S 48.3(4) 2_657 .
O6S Cs3A O10 79.5(15) . 2_667
O5S Cs3A O10 93.5(5) . 2_667
O4S Cs3A O10 62.2(8) 1_655 2_667
O1S Cs3A O10 156.7(5) 2_657 2_667
O3S Cs3A O10 56.5(5) . 2_667
O2S Cs3A O10 68.2(3) 1_556 2_667
O9 Cs3A O10 125.0(4) 2_657 2_667
O11 Cs3A O10 74.4(3) . 2_667
Cs3B Cs3A O10 96.3(3) 2_657 2_667
Cs3A Cs3A O10 93.5(5) 2_657 2_667
O1S Cs3A O10 46.3(3) . 2_667
O6S Cs3B O5S 148(2) . .
O6S Cs3B O4S 24.2(17) . 1_655
O5S Cs3B O4S 139.4(12) . 1_655
O6S Cs3B O2S 96.3(18) . 1_556
O5S Cs3B O2S 115.9(9) . 1_556
O4S Cs3B O2S 97.1(11) 1_655 1_556
O6S Cs3B O9 104.1(19) . 2_657
O5S Cs3B O9 92.7(7) . 2_657
O4S Cs3B O9 125.4(12) 1_655 2_657
O2S Cs3B O9 60.1(4) 1_556 2_657
O6S Cs3B O1S 98(2) . 2_657
O5S Cs3B O1S 63.2(6) . 2_657
O4S Cs3B O1S 115.6(10) 1_655 2_657
O2S Cs3B O1S 126.8(6) 1_556 2_657
O9 Cs3B O1S 66.7(4) 2_657 2_657
O6S Cs3B O3S 30.2(18) . .
O5S Cs3B O3S 149.5(9) . .
O4S Cs3B O3S 15.8(9) 1_655 .
O2S Cs3B O3S 81.5(7) 1_556 .
O9 Cs3B O3S 117.8(8) 2_657 .
O1S Cs3B O3S 128.0(8) 2_657 .
O6S Cs3B Cs3B 148(2) . 2_657
O5S Cs3B Cs3B 0.001(2) . 2_657
O4S Cs3B Cs3B 139.4(12) 1_655 2_657
O2S Cs3B Cs3B 115.9(9) 1_556 2_657
O9 Cs3B Cs3B 92.7(7) 2_657 2_657
O1S Cs3B Cs3B 63.2(6) 2_657 2_657
O3S Cs3B Cs3B 149.5(9) . 2_657
O6S Cs3B O1S 135(2) . .
O5S Cs3B O1S 55.2(6) . .
O4S Cs3B O1S 110.5(10) 1_655 .
O2S Cs3B O1S 83.1(6) 1_556 .
O9 Cs3B O1S 114.2(6) 2_657 .
O1S Cs3B O1S 118.4(7) 2_657 .
O3S Cs3B O1S 106.4(7) . .
Cs3B Cs3B O1S 55.2(6) 2_657 .
O6S Cs3B O11 79.9(17) . .
O5S Cs3B O11 72.9(5) . .
O4S Cs3B O11 66.6(10) 1_655 .
O2S Cs3B O11 147.6(7) 1_556 .
O9 Cs3B O11 152.1(7) 2_657 .
O1S Cs3B O11 85.5(5) 2_657 .
O3S Cs3B O11 79.6(7) . .
Cs3B Cs3B O11 72.9(5) 2_657 .
O1S Cs3B O11 77.5(4) . .
O6S Cs3B Cs3A 151.7(18) . 2_657
O5S Cs3B Cs3A 4.4(5) . 2_657
O4S Cs3B Cs3A 141.1(11) 1_655 2_657
O2S Cs3B Cs3A 111.9(6) 1_556 2_657
O9 Cs3B Cs3A 92.2(5) 2_657 2_657
O1S Cs3B Cs3A 66.9(4) 2_657 2_657
O3S Cs3B Cs3A 149.5(7) . 2_657
Cs3B Cs3B Cs3A 4.4(5) 2_657 2_657
O1S Cs3B Cs3A 51.6(4) . 2_657
O11 Cs3B Cs3A 75.2(4) . 2_657
O6S Cs3B O10 87.2(19) . 2_667
O5S Cs3B O10 102.1(8) . 2_667
O4S Cs3B O10 64.8(8) 1_655 2_667
O2S Cs3B O10 72.1(4) 1_556 2_667
O9 Cs3B O10 131.7(5) 2_657 2_667
O1S Cs3B O10 159.1(6) 2_657 2_667
O3S Cs3B O10 57.5(5) . 2_667
Cs3B Cs3B O10 102.1(8) 2_657 2_667
O1S Cs3B O10 49.2(4) . 2_667
O11 Cs3B O10 75.6(4) . 2_667
Cs3A Cs3B O10 99.2(4) 2_657 2_667
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O10 1.730(8) .
W1 O3 1.917(7) .
W1 O2 1.920(8) .
W1 O4 1.934(8) .
W1 O5 1.980(7) .
W1 O1 2.297(7) .
W1 Cs1 4.2532(9) .
W1 Cs1 4.4632(11) 2_667
W2 O11 1.729(9) .
W2 O16 1.925(7) 2_556
W2 O6 1.928(7) .
W2 O9 1.941(8) .
W2 O2 1.977(8) .
W2 O1 2.374(7) .
W2 Cs1 4.1179(11) 2_667
W2 Cs2 4.3602(9) 2_656
W2 Cs3B 4.487(17) 2_657
W3 O12 1.730(8) .
W3 O15 1.894(8) .
W3 O6 1.938(7) .
W3 O7 1.942(8) .
W3 O3 1.996(8) .
W3 O1 2.320(6) .
W3 Cs2 4.1246(9) .
W3 Cs2 4.1479(9) 2_666
W3 Cs1 4.4206(8) 1_554
W4 O13 1.726(8) 1_455
W4 O16 1.910(7) .
W4 O8 1.948(7) .
W4 O7 1.965(8) .
W4 O4 1.982(8) .
W4 O1 2.370(7) .
W4 Cs2 4.3288(9) 1_455
W5 O14 1.751(8) .
W5 O9 1.931(8) .
W5 O5 1.939(8) .
W5 O8 1.946(8) .
W5 O15 1.948(8) 2_556
W5 O1 2.342(7) .
W5 Cs2 4.2276(10) 2_556
W5 Cs3A 4.408(10) 2_657
W5 Cs3B 4.488(18) 2_657
Cs1 O12 3.050(8) 1_556
Cs1 O3S 3.11(3) 2_667
Cs1 O10 3.112(7) .
Cs1 O13 3.232(8) 2_667
Cs1 O2 3.280(8) 2_667
Cs1 O4S 3.31(3) 2_567
Cs1 O14 3.441(9) 2_557
Cs1 O3S 3.45(3) 1_455
Cs1 O6 3.530(8) 2_667
Cs1 O1S 3.710(14) .
Cs1 O11 3.774(10) 2_667
Cs1 O5 3.797(8) .
Cs2 O13 3.142(8) .
Cs2 O11 3.182(10) 2_656
Cs2 O1S 3.182(10) 1_554
Cs2 O3 3.204(8) 2_666
Cs2 O6 3.231(7) .
Cs2 O12 3.248(9) 2_666
Cs2 O8 3.270(8) 2_556
Cs2 O2S 3.428(14) .
Cs2 O15 3.750(8) .
Cs2 O12 3.770(10) .
O2 Cs1 3.280(8) 2_667
O3 Cs2 3.204(8) 2_666
O6 Cs1 3.530(8) 2_667
O8 Cs2 3.270(8) 2_556
O9 Cs3B 3.208(18) 2_657
O9 Cs3A 3.243(11) 2_657
O10 Cs3B 3.62(2) 2_667
O10 Cs3A 3.780(15) 2_667
O11 Cs2 3.182(10) 2_656
O11 Cs3A 3.425(12) .
O11 Cs3B 3.503(18) .
O11 Cs1 3.774(10) 2_667
O12 Cs1 3.050(8) 1_554
O12 Cs2 3.248(9) 2_666
O13 Nb4 1.726(8) 1_655
O13 W4 1.726(8) 1_655
O13 Cs1 3.232(8) 2_667
O14 Cs1 3.441(9) 2_557
O15 Nb5 1.948(8) 2_556
O15 W5 1.948(8) 2_556
O16 Nb2 1.925(7) 2_556
O16 W2 1.925(7) 2_556
O1S Cs3A 3.086(18) 2_657
O1S Cs2 3.182(10) 1_556
O1S Cs3B 3.22(2) 2_657
O1S Cs3B 3.50(3) .
O1S Cs3A 3.77(2) .
O2S Cs3B 2.986(19) 1_554
O2S Cs3A 3.159(14) 1_554
O3S O4S 1.21(4) 1_655
O3S O3S 1.28(6) 2_767
O3S Cs1 3.11(3) 2_667
O3S Cs3A 3.14(3) .
O3S Cs3B 3.26(4) .
O3S Cs1 3.45(3) 1_655
O4S O3S 1.21(4) 1_455
O4S O6S 1.44(4) 1_455
O4S Cs3A 2.15(3) 1_455
O4S Cs3B 2.32(4) 1_455
O4S Cs1 3.31(3) 2_567
O5S Cs3B 1.72(2) 2_657
O5S Cs3B 1.72(2) .
O5S Cs3A 1.885(14) 2_657
O5S Cs3A 1.885(14) .
O6S Cs3A 0.81(2) .
O6S Cs3B 1.04(3) .
O6S O4S 1.44(4) 1_655
Cs3A O4S 2.15(3) 1_655
Cs3A O1S 3.086(18) 2_657
Cs3A O2S 3.159(14) 1_556
Cs3A O9 3.243(11) 2_657
Cs3A Cs3B 3.598(15) 2_657
Cs3A Cs3A 3.77(3) 2_657
Cs3A O10 3.780(15) 2_667
Cs3B O4S 2.32(4) 1_655
Cs3B O2S 2.986(19) 1_556
Cs3B O9 3.208(18) 2_657
Cs3B O1S 3.22(2) 2_657
Cs3B Cs3B 3.44(4) 2_657
Cs3B Cs3A 3.598(14) 2_657
Cs3B O10 3.62(2) 2_667
