# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_sbw14-cs
_database_code_depnum_ccdc_archive 'CCDC 2326569'
loop_
_audit_author_name
_audit_author_address
'Ian Colliard'
;LLNL
United States of America
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;
_audit_creation_date             2024-05-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H3 O50 Sb W14, 10(Cs), 3(O)'
_chemical_formula_sum            'Cs10 H3 O53 Sb W14'
_chemical_formula_weight         4875.76
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

# start Validation Reply Form
_vrf_PLAT971_sbw14-cs            
;
PROBLEM: Check Calcd Resid. Dens. 0.88Ang From O42 4.85 eA-3
RESPONSE: High residual Q-peaks common near heavy atoms, see SI
;
_vrf_PLAT972_sbw14-cs            
;
PROBLEM: Check Calcd Resid. Dens. 0.42Ang From Cs7 -5.45 eA-3
RESPONSE: High residual Q-peaks common near heavy atoms, see SI
;
_vrf_PLAT975_sbw14-cs            
;
PROBLEM: Check Calcd Resid. Dens. 0.88Ang From O42 . 4.85 eA-3
RESPONSE: High residual Q-peaks common near heavy atoms, see SI
;
_vrf_PLAT306_sbw14-cs            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O51 Check
RESPONSE: Sovent waters, H-atoms could not be located
;
_vrf_PLAT430_sbw14-cs            
;
PROBLEM: Short Inter D...A Contact O6 ..O37 . 2.80 Ang.
RESPONSE: Due to H-bonding, see SI
;
_vrf_PLAT910_sbw14-cs            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 24 Note
RESPONSE: Due to beamstop shadow, see SI
;
_vrf_PLAT987_sbw14-cs            
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: small twin component that could not be separated out
;
# end Validation Reply Form

_cell_length_a                   16.2565(5)
_cell_length_b                   18.2879(5)
_cell_length_c                   22.2320(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6609.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    28428
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.7790
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   0.752
_shelx_estimated_absorpt_T_min   0.314
_exptl_absorpt_coefficient_mu    30.171
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18175
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.81a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.898
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             8248
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            108623
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.931
_diffrn_reflns_theta_min         3.465
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -17.00   0.50    9.00    --    3.37 -60.00 -49.00  104
  2  ω    -16.00  71.00   0.50    9.00    --    3.37  60.00  90.00  174
  3  ω    -11.00  40.00   0.50    9.00    --    3.37 -99.00-120.00  102
  4  ω    -12.00  37.00   0.50    9.00    --    3.37 -99.00 150.00   98
  5  ω    -11.00  40.00   0.50    9.00    --    3.37 -99.00 -60.00  102
  6  ω    -12.00  35.00   0.50    9.00    --    3.37 -99.00-180.00   94
  7  ω      4.00  40.00   0.50    9.00    --    3.37 -99.00 -30.00   72
  8  ω      9.00  34.00   0.50    9.00    --    3.37  19.00   0.00   50
  9  ω     58.00  83.00   0.50    9.00    --    3.37  19.00   0.00   50
 10  ω     12.00  37.00   0.50    9.00    --    3.37  57.00  90.00   50
 11  ω     -2.00  23.00   0.50    9.00    --    3.37 -60.00 -49.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 300K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.795
_reflns_number_gt                16504
_reflns_number_total             19244
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.81a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.674
_refine_diff_density_min         -5.283
_refine_diff_density_rms         0.500
_refine_ls_abs_structure_details 
;
 Flack x determined using 6493 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.183(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         19244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.042
_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)+(0.0763P)²+108.1264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1346
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H) groups
2. Others
 Fixed Sof: Cs9(0.25) Cs5(0.25) Cs11(0.25) Cs3(0.25)
3.a Ternary CH refined with riding coordinates:
 O8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
W1 W 0.63604(6) 0.39997(4) 0.53576(4) 0.02127(17) Uani 1 1 d . . . . .
W4 W 0.74910(6) 0.66881(5) 0.61919(4) 0.02203(17) Uani 1 1 d . . . . .
W6 W 0.32914(6) 0.44110(5) 0.69217(4) 0.02378(18) Uani 1 1 d . . . . .
W8 W 0.69741(6) 0.57586(5) 0.47149(4) 0.02277(18) Uani 1 1 d . . . . .
W10 W 0.90681(6) 0.57543(5) 0.54022(4) 0.02325(18) Uani 1 1 d . . . . .
W12 W 0.47253(6) 0.32533(5) 0.60296(4) 0.02291(18) Uani 1 1 d . . . . .
W14 W 0.48545(6) 0.50659(5) 0.77303(4) 0.02396(18) Uani 1 1 d . . . . .
W7 W 0.62985(6) 0.38962(5) 0.68595(4) 0.02323(18) Uani 1 1 d . . . . .
W2 W 0.69662(6) 0.55756(5) 0.75649(4) 0.02492(18) Uani 1 1 d . . . . .
W9 W 0.49021(6) 0.52218(5) 0.45410(4) 0.02403(18) Uani 1 1 d . . . . .
W5 W 0.36439(7) 0.62370(5) 0.69868(4) 0.02651(19) Uani 1 1 d . . . . .
W11 W 0.32850(6) 0.45248(5) 0.52549(4) 0.02714(19) Uani 1 1 d . . . . .
W3 W 0.90662(6) 0.56662(6) 0.68845(4) 0.0288(2) Uani 1 1 d . . . . .
W13 W 0.37004(7) 0.63477(5) 0.53508(5) 0.0283(2) Uani 1 1 d . . . . .
Sb1 Sb 0.52545(8) 0.54001(7) 0.61423(6) 0.0174(2) Uani 1 1 d . . . . .
Cs1 Cs 0.85879(12) 0.41416(9) 0.42548(8) 0.0364(3) Uani 1 1 d . . . . .
Cs4 Cs 0.38700(13) 0.83643(11) 0.63208(8) 0.0431(4) Uani 1 1 d . . . . .
Cs6 Cs 0.85466(14) 0.39417(13) 0.79842(9) 0.0509(5) Uani 1 1 d . . . . .
Cs8 Cs 0.58652(14) 0.74664(11) 0.74367(9) 0.0479(5) Uani 1 1 d . . . . .
Cs10 Cs 0.60991(15) 0.36892(13) 0.36007(9) 0.0536(5) Uani 1 1 d . . . . .
Cs12 Cs 0.6039(2) 0.76609(17) 0.49491(18) 0.0846(9) Uani 1 1 d . . . . .
Cs13 Cs 0.6786(3) 0.18820(16) 0.62457(15) 0.0998(14) Uani 1 1 d . . . . .
Cs7 Cs 0.11105(19) 0.5119(2) 0.46374(17) 0.0856(10) Uani 1 1 d . . . . .
Cs2 Cs 0.1100(3) 0.4954(4) 0.7621(2) 0.144(2) Uani 1 1 d . . . . .
Cs9 Cs 0.0940(7) 0.4118(10) 0.6145(7) 0.095(4) Uani 0.25 1 d . . P . .
O1 O 0.6914(10) 0.6382(9) 0.5532(7) 0.024(3) Uani 1 1 d . . . . .
O4 O 0.3972(10) 0.4578(8) 0.4558(7) 0.024(3) Uiso 1 1 d . . . . .
O6 O 0.8505(10) 0.6818(8) 0.5617(7) 0.023(3) Uani 1 1 d . . . . .
O8 O 0.8132(9) 0.5596(8) 0.6137(7) 0.022(3) Uani 1 1 d . . . . .
H8 H 0.778651 0.515695 0.611840 0.033 Uiso 1 1 calc R U . . .
O10 O 0.5529(10) 0.4403(8) 0.4819(7) 0.023(3) Uani 1 1 d . . . . .
O12 O 0.4382(10) 0.5228(8) 0.6784(7) 0.021(3) Uani 1 1 d . . . . .
O14 O 0.4059(10) 0.3675(8) 0.6642(7) 0.023(3) Uiso 1 1 d . . . . .
O16 O 0.5773(10) 0.5838(9) 0.4813(8) 0.025(3) Uani 1 1 d . . . . .
O18 O 0.6800(9) 0.4899(9) 0.5402(7) 0.023(3) Uani 1 1 d . . . . .
O20 O 0.5480(12) 0.4236(10) 0.7409(7) 0.028(3) Uani 1 1 d . . . . .
O22 O 0.6785(11) 0.4816(9) 0.6862(7) 0.027(3) Uani 1 1 d . . . . .
O24 O 0.8127(12) 0.5481(10) 0.7377(8) 0.032(4) Uani 1 1 d . . . . .
O26 O 0.8482(12) 0.6729(10) 0.6777(8) 0.033(4) Uani 1 1 d . . . . .
O28 O 0.5094(13) 0.5174(12) 0.3798(9) 0.040(4) Uani 1 1 d . . . . .
O30 O 0.2906(12) 0.5482(10) 0.5182(8) 0.033(4) Uiso 1 1 d . . . . .
O32 O 0.5555(10) 0.3158(9) 0.5452(7) 0.024(3) Uani 1 1 d . . . . .
O34 O 0.7220(13) 0.7617(10) 0.6241(9) 0.038(5) Uani 1 1 d . . . . .
O36 O 0.6969(11) 0.5084(9) 0.4151(7) 0.026(3) Uani 1 1 d . . . . .
O38 O 0.6901(10) 0.6270(9) 0.6790(6) 0.022(3) Uani 1 1 d . . . . .
O40 O 0.7040(13) 0.6376(11) 0.8031(9) 0.036(4) Uani 1 1 d . . . . .
O42 O 0.4197(12) 0.6066(10) 0.4564(8) 0.033(4) Uiso 1 1 d . . . . .
O44 O 0.6915(13) 0.3413(10) 0.7328(8) 0.034(4) Uani 1 1 d . . . . .
O46 O 0.3286(13) 0.6202(10) 0.6159(9) 0.036(4) Uani 1 1 d . . . . .
O48 O 0.4403(9) 0.5309(8) 0.5491(7) 0.020(3) Uani 1 1 d . . . . .
O50 O 0.7007(11) 0.3543(10) 0.4843(8) 0.030(4) Uani 1 1 d . . . . .
O25 O 0.8130(10) 0.5658(9) 0.4899(8) 0.026(3) Uani 1 1 d . . . . .
O13 O 0.9634(11) 0.5956(10) 0.6151(7) 0.029(3) Uani 1 1 d . . . . .
O27 O 0.5514(9) 0.4326(7) 0.6081(7) 0.019(3) Uani 1 1 d . . . . .
O7 O 0.5559(10) 0.3082(8) 0.6647(8) 0.024(3) Uani 1 1 d . . . . .
O29 O 0.7029(13) 0.6554(12) 0.4274(8) 0.038(4) Uani 1 1 d . . . . .
O15 O 0.5768(11) 0.5648(10) 0.7495(8) 0.031(4) Uani 1 1 d . . . . .
O31 O 0.4549(12) 0.6845(10) 0.5558(9) 0.034(4) Uani 1 1 d . . . . .
O2 O 0.4043(11) 0.3734(10) 0.5465(7) 0.029(4) Uani 1 1 d . . . . .
O33 O 0.3910(11) 0.4404(10) 0.7655(7) 0.030(4) Uani 1 1 d . . . . .
O17 O 0.9742(13) 0.6213(9) 0.4902(8) 0.034(4) Uani 1 1 d . . . . .
O35 O 0.4122(10) 0.5871(9) 0.7755(7) 0.025(3) Uani 1 1 d . . . . .
O9 O 0.6869(11) 0.3657(9) 0.6097(7) 0.026(3) Uani 1 1 d . . . . .
O37 O 0.3025(14) 0.6981(12) 0.5078(10) 0.044(5) Uiso 1 1 d . . . . .
O19 O 0.6959(13) 0.4865(11) 0.8083(8) 0.036(4) Uani 1 1 d . . . . .
O39 O 0.2883(11) 0.5321(9) 0.7109(9) 0.030(4) Uani 1 1 d . . . . .
O5 O 0.4492(14) 0.6786(13) 0.6843(10) 0.045(5) Uani 1 1 d . . . . .
O41 O 0.3033(10) 0.4545(10) 0.6092(8) 0.031(4) Uani 1 1 d . . . . .
O21 O 0.2443(15) 0.4004(11) 0.4983(11) 0.047(5) Uani 1 1 d . . . . .
O43 O 0.4999(13) 0.4998(11) 0.8491(9) 0.039(4) Uani 1 1 d . . . . .
O11 O 0.9762(13) 0.6023(17) 0.7401(9) 0.054(6) Uani 1 1 d . . . . .
O45 O 0.4346(15) 0.2357(10) 0.6046(12) 0.052(6) Uani 1 1 d . . . . .
O23 O 0.2463(12) 0.3843(12) 0.7155(9) 0.040(5) Uani 1 1 d . . . . .
O47 O 0.9362(18) 0.4761(13) 0.6878(10) 0.054(6) Uani 1 1 d . . . . .
O3 O 0.9371(13) 0.4846(15) 0.5357(10) 0.049(6) Uani 1 1 d . . . . .
O49 O 0.2927(15) 0.6833(13) 0.7301(12) 0.059(7) Uani 1 1 d . . . . .
Cs5 Cs 0.8819(11) 0.3476(6) 0.6096(8) 0.098(4) Uani 0.25 1 d . . P . .
Cs11 Cs 0.6440(14) 0.9288(12) 0.5691(13) 0.155(10) Uani 0.25 1 d . . P . .
Cs3 Cs 0.2738(14) 0.5821(11) 0.3664(7) 0.139(9) Uani 0.25 1 d . . P . .
O52 O 0.2226(14) 0.2842(12) 0.5958(10) 0.044(5) Uiso 1 1 d . . . . .
O51 O 0.1462(18) 0.5589(15) 0.6100(13) 0.065(7) Uiso 1 1 d . . . . .
O53 O 0.5413(11) 0.7504(10) 0.4402(8) 0.030(4) 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
W1 O10 1.950(15) . ?
W1 O18 1.796(16) . ?
W1 O32 2.032(15) . ?
W1 O50 1.763(16) . ?
W1 O27 2.199(15) . ?
W1 O9 1.944(17) . ?
W4 O1 1.828(16) . ?
W4 O6 2.100(16) . ?
W4 O8 2.256(16) . ?
W4 O26 2.072(19) . ?
W4 O34 1.758(19) . ?
W4 O38 1.809(14) . ?
W6 O12 2.339(16) . ?
W6 O14 1.938(16) . ?
W6 O33 1.915(17) . ?
W6 O39 1.840(15) . ?
W6 O41 1.907(17) . ?
W6 O23 1.778(18) . ?
W8 O1 2.147(16) . ?
W8 O16 1.971(17) . ?
W8 O18 2.211(17) . ?
W8 O36 1.759(14) . ?
W8 O25 1.933(17) . ?
W8 O29 1.76(2) . ?
W10 O6 2.203(15) . ?
W10 O8 2.251(14) . ?
W10 O25 1.899(18) . ?
W10 O13 1.936(16) . ?
W10 O17 1.772(18) . ?
W10 O3 1.73(3) . ?
W12 O14 1.903(16) . ?
W12 O32 1.869(16) . ?
W12 O27 2.347(14) . ?
W12 O7 1.955(18) . ?
W12 O2 1.891(15) . ?
W12 O45 1.752(19) . ?
W14 O12 2.259(16) . ?
W14 O20 1.962(18) . ?
W14 O15 1.901(17) . ?
W14 O33 1.963(17) . ?
W14 O35 1.895(15) . ?
W14 O43 1.71(2) . ?
W7 O20 1.910(18) . ?
W7 O22 1.858(16) . ?
W7 O44 1.694(18) . ?
W7 O27 2.290(15) . ?
W7 O7 1.971(15) . ?
W7 O9 1.981(15) . ?
W2 O22 2.112(16) . ?
W2 O24 1.941(19) . ?
W2 O38 2.143(16) . ?
W2 O40 1.796(18) . ?
W2 O15 1.958(19) . ?
W2 O19 1.737(19) . ?
W9 O4 1.916(16) . ?
W9 O10 1.913(14) . ?
W9 O16 1.907(16) . ?
W9 O28 1.684(19) . ?
W9 O42 1.924(19) . ?
W9 O48 2.268(16) . ?
W5 O12 2.247(15) . ?
W5 O46 1.93(2) . ?
W5 O35 1.993(17) . ?
W5 O39 2.100(17) . ?
W5 O5 1.74(2) . ?
W5 O49 1.742(19) . ?
W11 O4 1.913(16) . ?
W11 O30 1.863(19) . ?
W11 O48 2.373(15) . ?
W11 O2 1.957(16) . ?
W11 O41 1.906(17) . ?
W11 O21 1.77(2) . ?
W3 O8 2.256(16) . ?
W3 O24 1.908(19) . ?
W3 O26 2.18(2) . ?
W3 O13 1.948(16) . ?
W3 O11 1.74(2) . ?
W3 O47 1.72(2) . ?
W13 O30 2.078(19) . ?
W13 O42 1.994(19) . ?
W13 O46 1.938(17) . ?
W13 O48 2.238(15) . ?
W13 O31 1.714(19) . ?
W13 O37 1.71(2) . ?
Sb1 O12 2.036(15) . ?
Sb1 O48 2.011(15) . ?
Sb1 O27 2.013(13) . ?
O8 H8 0.9800 . ?

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
O10 W1 O32 84.5(7) . . ?
O10 W1 O27 85.0(6) . . ?
O18 W1 O10 87.9(7) . . ?
O18 W1 O32 160.8(7) . . ?
O18 W1 O27 87.7(6) . . ?
O18 W1 O9 94.5(7) . . ?
O32 W1 O27 74.1(6) . . ?
O50 W1 O10 101.2(8) . . ?
O50 W1 O18 103.4(8) . . ?
O50 W1 O32 95.3(8) . . ?
O50 W1 O27 167.4(7) . . ?
O50 W1 O9 98.2(7) . . ?
O9 W1 O10 159.4(7) . . ?
O9 W1 O32 86.7(7) . . ?
O9 W1 O27 74.7(6) . . ?
O1 W4 O6 87.1(7) . . ?
O1 W4 O8 85.5(6) . . ?
O1 W4 O26 156.0(7) . . ?
O6 W4 O8 72.8(5) . . ?
O26 W4 O6 76.6(7) . . ?
O26 W4 O8 73.0(7) . . ?
O34 W4 O1 102.5(9) . . ?
O34 W4 O6 97.2(7) . . ?
O34 W4 O8 167.0(8) . . ?
O34 W4 O26 97.0(9) . . ?
O34 W4 O38 103.3(8) . . ?
O38 W4 O1 100.9(7) . . ?
O38 W4 O6 155.7(7) . . ?
O38 W4 O8 84.9(6) . . ?
O38 W4 O26 88.0(7) . . ?
O14 W6 O12 85.1(6) . . ?
O33 W6 O12 73.6(6) . . ?
O33 W6 O14 86.0(7) . . ?
O39 W6 O12 74.0(7) . . ?
O39 W6 O14 159.0(7) . . ?
O39 W6 O33 90.2(8) . . ?
O39 W6 O41 91.3(8) . . ?
O41 W6 O12 87.6(6) . . ?
O41 W6 O14 85.4(7) . . ?
O41 W6 O33 160.0(7) . . ?
O23 W6 O12 170.2(8) . . ?
O23 W6 O14 100.1(9) . . ?
O23 W6 O33 98.3(8) . . ?
O23 W6 O39 100.9(9) . . ?
O23 W6 O41 100.9(8) . . ?
O1 W8 O18 77.7(6) . . ?
O16 W8 O1 79.8(7) . . ?
O16 W8 O18 81.3(6) . . ?
O36 W8 O1 167.3(7) . . ?
O36 W8 O16 97.2(8) . . ?
O36 W8 O18 89.6(7) . . ?
O36 W8 O25 95.1(8) . . ?
O25 W8 O1 85.2(7) . . ?
O25 W8 O16 161.4(7) . . ?
O25 W8 O18 84.8(6) . . ?
O29 W8 O1 92.0(8) . . ?
O29 W8 O16 92.9(8) . . ?
O29 W8 O18 168.9(7) . . ?
O29 W8 O36 100.6(9) . . ?
O29 W8 O25 98.5(8) . . ?
O6 W10 O8 71.1(6) . . ?
O25 W10 O6 82.9(7) . . ?
O25 W10 O8 82.7(6) . . ?
O25 W10 O13 154.8(7) . . ?
O13 W10 O6 81.0(7) . . ?
O13 W10 O8 73.9(6) . . ?
O17 W10 O6 88.5(7) . . ?
O17 W10 O8 159.1(7) . . ?
O17 W10 O25 99.8(8) . . ?
O17 W10 O13 99.0(8) . . ?
O3 W10 O6 167.4(8) . . ?
O3 W10 O8 96.3(8) . . ?
O3 W10 O25 96.0(9) . . ?
O3 W10 O13 95.6(9) . . ?
O3 W10 O17 104.0(9) . . ?
O14 W12 O27 86.4(6) . . ?
O14 W12 O7 87.5(7) . . ?
O32 W12 O14 159.9(7) . . ?
O32 W12 O27 73.6(6) . . ?
O32 W12 O7 88.1(7) . . ?
O32 W12 O2 90.6(7) . . ?
O7 W12 O27 73.8(6) . . ?
O2 W12 O14 87.3(7) . . ?
O2 W12 O27 87.9(7) . . ?
O2 W12 O7 161.3(7) . . ?
O45 W12 O14 99.4(9) . . ?
O45 W12 O32 100.4(9) . . ?
O45 W12 O27 166.8(9) . . ?
O45 W12 O7 94.5(10) . . ?
O45 W12 O2 104.1(11) . . ?
O20 W14 O12 86.5(6) . . ?
O20 W14 O33 84.1(8) . . ?
O15 W14 O12 86.3(7) . . ?
O15 W14 O20 85.9(8) . . ?
O15 W14 O33 159.0(7) . . ?
O33 W14 O12 74.7(6) . . ?
O35 W14 O12 73.3(6) . . ?
O35 W14 O20 159.7(7) . . ?
O35 W14 O15 93.6(8) . . ?
O35 W14 O33 89.4(8) . . ?
O43 W14 O12 167.5(8) . . ?
O43 W14 O20 103.4(8) . . ?
O43 W14 O15 101.9(9) . . ?
O43 W14 O33 98.4(8) . . ?
O43 W14 O35 96.5(9) . . ?
O20 W7 O27 89.1(6) . . ?
O20 W7 O7 88.5(7) . . ?
O20 W7 O9 160.9(7) . . ?
O22 W7 O20 90.0(8) . . ?
O22 W7 O27 85.9(6) . . ?
O22 W7 O7 160.7(7) . . ?
O22 W7 O9 90.1(7) . . ?
O44 W7 O20 100.8(8) . . ?
O44 W7 O22 102.6(9) . . ?
O44 W7 O27 166.8(7) . . ?
O44 W7 O7 96.6(9) . . ?
O44 W7 O9 97.7(8) . . ?
O7 W7 O27 74.9(6) . . ?
O7 W7 O9 85.1(7) . . ?
O9 W7 O27 71.9(6) . . ?
O22 W2 O38 77.8(6) . . ?
O24 W2 O22 85.3(8) . . ?
O24 W2 O38 85.9(7) . . ?
O24 W2 O15 162.9(7) . . ?
O40 W2 O22 166.3(8) . . ?
O40 W2 O24 97.6(9) . . ?
O40 W2 O38 89.1(8) . . ?
O40 W2 O15 93.2(9) . . ?
O15 W2 O22 81.2(8) . . ?
O15 W2 O38 81.2(6) . . ?
O19 W2 O22 89.9(8) . . ?
O19 W2 O24 94.7(9) . . ?
O19 W2 O38 167.5(7) . . ?
O19 W2 O40 103.2(9) . . ?
O19 W2 O15 95.6(9) . . ?
O4 W9 O42 91.3(7) . . ?
O4 W9 O48 75.1(6) . . ?
O10 W9 O4 86.2(7) . . ?
O10 W9 O42 159.5(7) . . ?
O10 W9 O48 86.8(6) . . ?
O16 W9 O4 160.4(7) . . ?
O16 W9 O10 88.0(7) . . ?
O16 W9 O42 87.7(8) . . ?
O16 W9 O48 85.9(6) . . ?
O28 W9 O4 97.7(8) . . ?
O28 W9 O10 100.3(9) . . ?
O28 W9 O16 101.8(9) . . ?
O28 W9 O42 100.2(9) . . ?
O28 W9 O48 169.6(8) . . ?
O42 W9 O48 72.9(7) . . ?
O46 W5 O12 86.7(6) . . ?
O46 W5 O35 157.5(7) . . ?
O46 W5 O39 85.4(8) . . ?
O35 W5 O12 71.8(6) . . ?
O35 W5 O39 81.4(7) . . ?
O39 W5 O12 71.7(6) . . ?
O5 W5 O12 90.8(9) . . ?
O5 W5 O46 94.8(10) . . ?
O5 W5 O35 92.4(9) . . ?
O5 W5 O39 162.4(9) . . ?
O5 W5 O49 104.1(12) . . ?
O49 W5 O12 162.1(9) . . ?
O49 W5 O46 101.6(11) . . ?
O49 W5 O35 97.3(10) . . ?
O49 W5 O39 93.0(10) . . ?
O4 W11 O48 72.6(6) . . ?
O4 W11 O2 82.1(7) . . ?
O30 W11 O4 94.3(8) . . ?
O30 W11 O48 72.8(7) . . ?
O30 W11 O2 157.5(8) . . ?
O30 W11 O41 89.8(8) . . ?
O2 W11 O48 84.9(7) . . ?
O41 W11 O4 156.3(7) . . ?
O41 W11 O48 86.4(6) . . ?
O41 W11 O2 85.2(7) . . ?
O21 W11 O4 101.7(10) . . ?
O21 W11 O30 102.7(9) . . ?
O21 W11 O48 172.1(9) . . ?
O21 W11 O2 99.8(9) . . ?
O21 W11 O41 100.2(10) . . ?
O24 W3 O8 82.8(6) . . ?
O24 W3 O26 82.7(7) . . ?
O24 W3 O13 155.1(7) . . ?
O26 W3 O8 71.1(6) . . ?
O13 W3 O8 73.6(6) . . ?
O13 W3 O26 82.7(7) . . ?
O11 W3 O8 161.1(11) . . ?
O11 W3 O24 102.0(9) . . ?
O11 W3 O26 91.2(11) . . ?
O11 W3 O13 98.2(9) . . ?
O47 W3 O8 97.3(10) . . ?
O47 W3 O24 93.3(10) . . ?
O47 W3 O26 168.1(11) . . ?
O47 W3 O13 97.0(10) . . ?
O47 W3 O11 100.6(14) . . ?
O30 W13 O48 72.3(7) . . ?
O42 W13 O30 84.0(8) . . ?
O42 W13 O48 72.3(7) . . ?
O46 W13 O30 81.2(8) . . ?
O46 W13 O42 156.8(7) . . ?
O46 W13 O48 86.1(7) . . ?
O31 W13 O30 162.3(8) . . ?
O31 W13 O42 92.7(9) . . ?
O31 W13 O46 96.0(9) . . ?
O31 W13 O48 90.1(8) . . ?
O37 W13 O30 93.0(9) . . ?
O37 W13 O42 97.1(9) . . ?
O37 W13 O46 101.5(9) . . ?
O37 W13 O48 162.4(8) . . ?
O37 W13 O31 104.6(10) . . ?
O48 Sb1 O12 90.7(6) . . ?
O48 Sb1 O27 90.8(6) . . ?
O27 Sb1 O12 92.4(6) . . ?
W4 O1 W8 144.9(9) . . ?
W11 O4 W9 120.5(8) . . ?
W4 O6 W10 111.0(7) . . ?
W4 O8 H8 117.6 . . ?
W10 O8 W4 103.7(6) . . ?
W10 O8 W3 94.1(5) . . ?
W10 O8 H8 117.6 . . ?
W3 O8 W4 102.7(6) . . ?
W3 O8 H8 117.6 . . ?
W9 O10 W1 149.7(10) . . ?
W14 O12 W6 93.0(5) . . ?
W5 O12 W6 95.4(6) . . ?
W5 O12 W14 95.9(6) . . ?
Sb1 O12 W6 135.9(7) . . ?
Sb1 O12 W14 115.9(7) . . ?
Sb1 O12 W5 112.7(7) . . ?
W12 O14 W6 151.3(9) . . ?
W9 O16 W8 131.0(9) . . ?
W1 O18 W8 131.6(8) . . ?
W7 O20 W14 147.8(10) . . ?
W7 O22 W2 131.0(9) . . ?
W3 O24 W2 152.3(10) . . ?
W4 O26 W3 112.1(7) . . ?
W11 O30 W13 119.6(10) . . ?
W12 O32 W1 117.8(8) . . ?
W4 O38 W2 144.6(9) . . ?
W9 O42 W13 118.1(9) . . ?
W5 O46 W13 140.7(12) . . ?
W9 O48 W11 91.5(5) . . ?
W13 O48 W9 96.5(6) . . ?
W13 O48 W11 95.3(5) . . ?
Sb1 O48 W9 115.5(7) . . ?
Sb1 O48 W11 137.4(7) . . ?
Sb1 O48 W13 112.4(7) . . ?
W10 O25 W8 153.7(10) . . ?
W10 O13 W3 116.3(8) . . ?
W1 O27 W12 94.5(5) . . ?
W1 O27 W7 96.3(5) . . ?
W7 O27 W12 93.1(5) . . ?
Sb1 O27 W1 116.5(7) . . ?
Sb1 O27 W12 134.8(7) . . ?
Sb1 O27 W7 113.6(6) . . ?
W12 O7 W7 118.0(8) . . ?
W14 O15 W2 135.8(10) . . ?
W12 O2 W11 150.6(10) . . ?
W6 O33 W14 118.6(8) . . ?
W14 O35 W5 118.7(8) . . ?
W1 O9 W7 117.0(8) . . ?
W6 O39 W5 118.7(9) . . ?
W11 O41 W6 153.4(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W4 O38 W2 126.1(14) . . . . ?
O4 W11 O30 W13 -70.3(11) . . . . ?
O6 W4 O1 W8 38.6(15) . . . . ?
O6 W4 O38 W2 19(3) . . . . ?
O6 W10 O25 W8 -41(2) . . . . ?
O8 W4 O1 W8 -34.4(15) . . . . ?
O8 W4 O38 W2 41.7(14) . . . . ?
O8 W10 O25 W8 31(2) . . . . ?
O10 W1 O18 W8 -39.0(10) . . . . ?
O12 W6 O39 W5 4.3(8) . . . . ?
O12 W14 O35 W5 -4.9(8) . . . . ?
O14 W6 O39 W5 -2(3) . . . . ?
O14 W12 O32 W1 3(3) . . . . ?
O14 W12 O2 W11 25(2) . . . . ?
O20 W14 O35 W5 -8(3) . . . . ?
O20 W7 O22 W2 38.5(12) . . . . ?
O26 W4 O1 W8 -8(3) . . . . ?
O26 W4 O38 W2 -31.4(15) . . . . ?
O32 W1 O18 W8 -106(2) . . . . ?
O32 W12 O2 W11 -135(2) . . . . ?
O34 W4 O1 W8 135.3(15) . . . . ?
O34 W4 O38 W2 -128.1(15) . . . . ?
O38 W4 O1 W8 -118.3(16) . . . . ?
O44 W7 O22 W2 -62.6(13) . . . . ?
O48 W11 O30 W13 0.0(9) . . . . ?
O50 W1 O18 W8 62.0(11) . . . . ?
O13 W10 O25 W8 9(3) . . . . ?
O27 W1 O18 W8 -124.1(10) . . . . ?
O27 W12 O32 W1 -0.8(7) . . . . ?
O27 W12 O2 W11 -62(2) . . . . ?
O27 W7 O22 W2 127.6(12) . . . . ?
O7 W12 O32 W1 -74.4(9) . . . . ?
O7 W12 O2 W11 -50(4) . . . . ?
O7 W7 O22 W2 124.0(19) . . . . ?
O15 W14 O35 W5 80.1(10) . . . . ?
O2 W12 O32 W1 86.9(10) . . . . ?
O2 W11 O30 W13 9(3) . . . . ?
O33 W6 O39 W5 77.2(11) . . . . ?
O33 W14 O35 W5 -79.0(10) . . . . ?
O17 W10 O25 W8 -128(2) . . . . ?
O9 W1 O18 W8 161.5(10) . . . . ?
O9 W7 O22 W2 -160.6(12) . . . . ?
O41 W6 O39 W5 -82.9(11) . . . . ?
O41 W11 O30 W13 86.3(11) . . . . ?
O21 W11 O30 W13 -173.3(12) . . . . ?
O43 W14 O35 W5 -177.5(10) . . . . ?
O45 W12 O32 W1 -168.7(12) . . . . ?
O45 W12 O2 W11 124(2) . . . . ?
O23 W6 O39 W5 175.7(11) . . . . ?
O3 W10 O25 W8 126(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.041 0.236 0.742 124.7 20.0 ?
2 0.027 0.333 0.490 13.5 8.6 ?
3 0.041 0.736 0.758 124.7 14.5 ?
4 -0.027 0.833 0.010 13.5 6.3 ?
5 0.190 0.742 -0.007 7.2 0.2 ?
6 0.310 0.258 0.493 7.2 1.2 ?
7 0.459 0.264 0.258 124.7 23.8 ?
8 0.541 0.764 0.242 124.7 16.9 ?
9 0.473 0.667 0.990 13.5 4.5 ?
10 0.527 0.167 0.510 13.5 6.1 ?
11 0.690 0.758 0.007 7.2 0.0 ?
12 0.810 0.242 0.507 7.2 1.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
