# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_exp_174_sq
_database_code_depnum_ccdc_archive 'CCDC 2128347'
loop_
_audit_author_name
_audit_author_address
'Zhewei Weng'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_exp_174_sq          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O33 Check
RESPONSE: O33 is assigned to an oxygen atom of a lattice water molecule.
;
_vrf_PLAT430_exp_174_sq          
;
PROBLEM: Short Inter D...A Contact  O2       ..O33      .       2.71 Ang.
RESPONSE: The O--O distance is reasonable for a relatively strong hydrogen bond.
;
_vrf_PLAT974_exp_174_sq          
;
PROBLEM: Check Calcd Negative Resid. Density on        W5      -1.76 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
# Added during the CSD deposition process: Friday 01 April 2022 12:55 PM
# end Validation Reply Form

_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 B Cr3 K4 O66 W12'
_chemical_formula_sum            'C6 H6 B Cr3 K4 O66 W12'
_chemical_formula_weight         3663.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         Cr3C4H4K4BW12O65
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   24.3679(4)
_cell_length_b                   15.9691(2)
_cell_length_c                   16.9507(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6596.11(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22804
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      30.4930
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   0.312
_shelx_estimated_absorpt_T_min   0.059
_exptl_absorpt_coefficient_mu    21.671
_exptl_absorpt_correction_T_max  0.01092
_exptl_absorpt_correction_T_min  0.00128
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6444
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.432
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      153.15
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Rigaku HyPix-6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     68.00  94.00   0.50   10.81    --    5.00  45.00 150.00   52
  2  ω     49.00  74.00   0.50   10.81    --  -14.60  45.00   0.00   50
  3  ω    -12.00  14.00   0.50   10.81    --  -14.60  45.00   0.00   52
  4  ω    -99.00  73.00   0.50   10.81    --  -14.60  45.00 120.00  344
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199931000
_diffrn_orient_matrix_UB_12      -0.0307590000
_diffrn_orient_matrix_UB_13      0.0092721000
_diffrn_orient_matrix_UB_21      0.0147327000
_diffrn_orient_matrix_UB_22      0.0105489000
_diffrn_orient_matrix_UB_23      -0.0347101000
_diffrn_orient_matrix_UB_31      0.0151801000
_diffrn_orient_matrix_UB_32      0.0302564000
_diffrn_orient_matrix_UB_33      0.0214562000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'Ultrax 18'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8524
_reflns_number_total             9251
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         5.975
_refine_diff_density_min         -2.674
_refine_diff_density_rms         0.628
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9251
_refine_ls_number_restraints     958
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.121
_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)+(0.1045P)²+59.4398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1709
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.69974(2) 0.64577(3) 0.66890(3) 0.02910(12) Uani 1 1 d . U . . .
W2 W 0.62046(2) 0.750000 0.54567(3) 0.02911(14) Uani 1 2 d S TU P . .
W3 W 0.57942(2) 0.96784(3) 0.74344(3) 0.03037(12) Uani 1 1 d . U . . .
W4 W 0.50140(2) 0.86417(3) 0.61900(3) 0.03107(12) Uani 1 1 d . U . . .
W5 W 0.66841(2) 0.64651(3) 0.87979(3) 0.03125(12) Uani 1 1 d . U . . .
W6 W 0.47132(2) 0.63598(3) 0.81045(3) 0.03094(12) Uani 1 1 d . U . . .
W7 W 0.56029(3) 0.750000 0.94717(3) 0.03222(15) Uani 1 2 d S TU P . .
Cr1 Cr 0.13641(8) 0.64749(11) 1.24917(10) 0.0307(3) Uani 1 1 d . U . . .
Cr2 Cr 0.02068(10) 0.750000 1.22460(14) 0.0307(5) Uani 1 2 d S TU P . .
K1 K 0.33898(11) 0.48308(18) 0.92613(16) 0.0395(5) Uani 1 1 d . U . . .
K2 K 0.20816(11) 0.54664(17) 1.06455(17) 0.0420(5) Uani 1 1 d . U . . .
O1 O 0.6155(3) 0.6666(5) 0.9614(4) 0.0326(14) Uani 1 1 d . U . . .
O2 O 0.1240(4) 0.4892(6) 0.9746(6) 0.0482(19) Uani 1 1 d . U . . .
O3 O 0.5944(3) 1.0728(5) 0.7473(5) 0.0341(15) Uani 1 1 d . U . . .
O4 O 0.1604(4) 0.4179(6) 1.1638(6) 0.0437(18) Uani 1 1 d . U . . .
O5 O 0.5375(3) 0.9660(5) 0.6484(4) 0.0311(13) Uani 1 1 d . U . . .
O6 O 0.4133(3) 0.5968(5) 0.8557(5) 0.0369(15) Uani 1 1 d . U . . .
O7 O 0.4432(4) 0.5057(6) 1.0172(5) 0.0475(19) Uani 1 1 d . U . . .
O8 O 0.4624(3) 0.8999(5) 0.5406(5) 0.0378(16) Uani 1 1 d . U . . .
O9 O 0.6319(4) 0.750000 0.6829(6) 0.0287(16) Uani 1 2 d S TU P . .
O10 O 0.0971(4) 0.750000 1.2418(6) 0.0298(17) Uani 1 2 d S TU P . .
O11 O 0.4498(3) 0.8829(5) 0.7018(5) 0.0324(14) Uani 1 1 d . U . . .
O12 O 0.7100(3) 0.5789(5) 0.9298(5) 0.0385(16) Uani 1 1 d . U . . .
O13 O 0.1951(3) 0.6799(5) 1.1727(5) 0.0375(15) Uani 1 1 d . U . . .
O14 O 0.3201(4) 0.3204(5) 0.8436(5) 0.0366(15) Uani 1 1 d . U . . .
O15 O 0.0209(3) 0.8356(5) 1.1412(5) 0.0367(15) Uani 1 1 d . U . . .
O16 O 0.0055(3) 0.6643(5) 1.3050(5) 0.0318(14) Uani 1 1 d . U . . .
O17 O 0.6100(4) 0.750000 0.8260(6) 0.0299(16) Uani 1 2 d S TU P . .
O18 O 0.1802(4) 0.5404(6) 1.2610(5) 0.0416(17) Uani 1 1 d . U . . .
O19 O 0.4528(5) 0.750000 0.7994(7) 0.034(2) Uani 1 2 d S TU P . .
O20 O -0.0632(5) 0.750000 1.2098(8) 0.050(3) Uani 1 2 d S TU P . .
O21 O 0.5134(3) 0.9655(5) 0.8018(4) 0.0310(14) Uani 1 1 d . U . . .
O22 O 0.5326(5) 0.750000 1.0399(7) 0.039(2) Uani 1 2 d S TU P . .
O23 O 0.7524(3) 0.5795(5) 0.6473(5) 0.0343(15) Uani 1 1 d . U . . .
O24 O 0.6416(3) 0.9318(5) 0.6833(4) 0.0300(13) Uani 1 1 d . U . . .
O25 O 0.6207(5) 0.750000 0.4443(6) 0.032(2) Uani 1 2 d S TU P . .
O26 O 0.5657(3) 0.8331(5) 0.5648(4) 0.0327(14) Uani 1 1 d . U . . .
O27 O 0.0861(3) 0.6005(5) 1.3275(5) 0.0372(15) Uani 1 1 d . U . . .
O28 O 0.7022(4) 0.750000 0.9089(6) 0.0309(18) Uani 1 2 d S TU P . .
O29 O 0.3057(4) 0.6215(6) 1.0241(6) 0.0462(18) Uani 1 1 d . U . . .
O30 O 0.7051(3) 0.6499(5) 0.7814(5) 0.0323(14) Uani 1 1 d . U . . .
O31 O 0.0988(4) 0.9079(5) 1.1601(5) 0.0396(17) Uani 1 1 d . U . . .
O32 O 0.7394(4) 0.750000 0.6661(6) 0.0301(18) Uani 1 2 d S TU P . .
O33 O 0.2133(5) 0.4014(8) 0.9271(7) 0.063(2) Uani 1 1 d . U . . .
O34 O 0.5149(3) 0.6681(5) 0.8980(5) 0.0333(14) Uani 1 1 d . U . . .
O35 O 0.5500(3) 0.8283(4) 0.7330(4) 0.0275(12) Uani 1 1 d . U . . .
O36 O 0.4814(4) 0.750000 0.6157(6) 0.0308(18) Uani 1 2 d S TU P . .
O37 O 0.6763(3) 0.6664(5) 0.5639(5) 0.0331(14) Uani 1 1 d . U . . .
O38 O 0.6185(3) 0.5691(5) 0.8339(4) 0.0329(14) Uani 1 1 d . U . . .
C1 C 0.0368(5) 0.6174(7) 1.3438(7) 0.0338(18) Uani 1 1 d . U . . .
H1 H 0.021927 0.592165 1.389838 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3097(6) 0.250000 0.8730(9) 0.033(3) Uani 1 2 d S TU P . .
H2 H 0.292026 0.249998 0.922957 0.039 Uiso 1 2 calc R U P . .
C3 C 0.2088(6) 0.750000 1.1489(9) 0.033(3) Uani 1 2 d S TU P . .
H3 H 0.233693 0.750001 1.105697 0.039 Uiso 1 2 calc R U P . .
C4 C 0.0557(5) 0.8916(7) 1.1245(7) 0.036(2) Uani 1 1 d . U . . .
H4 H 0.047802 0.925015 1.079516 0.043 Uiso 1 1 calc R U . . .
B1 B 0.5862(7) 0.750000 0.7444(9) 0.027(2) Uani 1 2 d S TU 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
W1 O9 2.359(7) . ?
W1 O23 1.702(8) . ?
W1 O24 1.897(8) 7_575 ?
W1 O30 1.913(8) . ?
W1 O32 1.926(5) . ?
W1 O37 1.898(8) . ?
W2 O9 2.342(10) . ?
W2 O25 1.718(10) . ?
W2 O26 1.909(8) 7_575 ?
W2 O26 1.909(8) . ?
W2 O37 1.932(8) 7_575 ?
W2 O37 1.932(8) . ?
W3 O3 1.716(8) . ?
W3 O5 1.908(8) . ?
W3 O21 1.888(8) . ?
W3 O24 1.915(7) . ?
W3 O35 2.348(7) . ?
W3 O38 1.900(8) 7_575 ?
W4 O5 1.915(8) . ?
W4 O8 1.730(8) . ?
W4 O11 1.909(8) . ?
W4 O26 1.884(8) . ?
W4 O35 2.337(7) . ?
W4 O36 1.888(3) . ?
W5 K1 3.891(3) 5_667 ?
W5 O1 1.917(8) . ?
W5 O12 1.706(8) . ?
W5 O17 2.365(7) . ?
W5 O28 1.911(5) . ?
W5 O30 1.892(8) . ?
W5 O38 1.900(8) . ?
W6 O6 1.726(8) . ?
W6 O11 1.938(8) 7_575 ?
W6 O19 1.885(3) . ?
W6 O21 1.924(7) 7_575 ?
W6 O34 1.896(8) . ?
W6 O35 2.393(7) 7_575 ?
W7 O1 1.909(8) 7_575 ?
W7 O1 1.909(8) . ?
W7 O17 2.384(10) . ?
W7 O22 1.711(11) . ?
W7 O34 1.904(8) . ?
W7 O34 1.904(8) 7_575 ?
Cr1 K1 3.702(3) 2_565 ?
Cr1 K2 3.930(3) . ?
Cr1 O10 1.901(6) . ?
Cr1 O13 1.999(9) . ?
Cr1 O14 1.987(8) 2_565 ?
Cr1 O18 2.027(9) . ?
Cr1 O27 1.956(9) . ?
Cr1 O31 1.975(8) 7_575 ?
Cr2 O10 1.885(11) . ?
Cr2 O15 1.967(8) 7_575 ?
Cr2 O15 1.967(8) . ?
Cr2 O16 1.966(8) 7_575 ?
Cr2 O16 1.966(8) . ?
Cr2 O20 2.059(13) . ?
K1 O1 3.253(8) 5_667 ?
K1 O6 2.829(9) . ?
K1 O7 2.993(10) . ?
K1 O12 2.894(9) 5_667 ?
K1 O14 2.987(9) . ?
K1 O18 2.862(9) 2_564 ?
K1 O23 2.894(8) 6_557 ?
K1 O27 2.813(9) 2_564 ?
K1 O29 2.881(10) . ?
K1 O33 3.328(12) . ?
K2 O2 2.716(10) . ?
K2 O4 2.900(10) . ?
K2 O12 2.829(9) 5_667 ?
K2 O13 2.827(9) . ?
K2 O18 3.401(9) . ?
K2 O29 2.748(10) . ?
K2 O31 3.201(9) 7_575 ?
K2 O33 3.290(12) . ?
K2 O37 3.000(8) 6_557 ?
O9 B1 1.526(18) . ?
O13 C3 1.236(11) . ?
O14 C2 1.256(11) . ?
O15 C4 1.263(15) . ?
O16 C1 1.255(14) . ?
O17 B1 1.500(18) . ?
O27 C1 1.263(15) . ?
O31 C4 1.241(15) . ?
O35 B1 1.542(12) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?

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
O23 W1 O9 171.3(3) . . ?
O23 W1 O24 100.6(4) . 7_575 ?
O23 W1 O30 100.7(4) . . ?
O23 W1 O32 98.8(4) . . ?
O23 W1 O37 97.6(4) . . ?
O24 W1 O9 85.7(3) 7_575 . ?
O24 W1 O30 86.8(3) 7_575 . ?
O24 W1 O32 160.5(4) 7_575 . ?
O24 W1 O37 90.6(3) 7_575 . ?
O30 W1 O9 85.6(3) . . ?
O30 W1 O32 87.7(4) . . ?
O32 W1 O9 75.2(3) . . ?
O37 W1 O9 76.2(3) . . ?
O37 W1 O30 161.7(3) . . ?
O37 W1 O32 88.7(4) . . ?
O25 W2 O9 173.0(5) . . ?
O25 W2 O26 99.9(4) . 7_575 ?
O25 W2 O26 99.9(4) . . ?
O25 W2 O37 99.0(4) . 7_575 ?
O25 W2 O37 99.0(4) . . ?
O26 W2 O9 85.1(3) 7_575 . ?
O26 W2 O9 85.1(3) . . ?
O26 W2 O26 88.1(5) . 7_575 ?
O26 W2 O37 89.1(3) . 7_575 ?
O26 W2 O37 161.0(3) 7_575 7_575 ?
O26 W2 O37 161.0(3) . . ?
O26 W2 O37 89.1(3) 7_575 . ?
O37 W2 O9 76.0(3) . . ?
O37 W2 O9 76.0(3) 7_575 . ?
O37 W2 O37 87.4(5) . 7_575 ?
O3 W3 O5 99.2(3) . . ?
O3 W3 O21 100.4(3) . . ?
O3 W3 O24 98.4(4) . . ?
O3 W3 O35 174.0(3) . . ?
O3 W3 O38 99.6(4) . 7_575 ?
O5 W3 O24 88.3(3) . . ?
O5 W3 O35 76.0(3) . . ?
O21 W3 O5 89.2(3) . . ?
O21 W3 O24 161.3(3) . . ?
O21 W3 O35 76.2(3) . . ?
O21 W3 O38 89.9(3) . 7_575 ?
O24 W3 O35 85.2(3) . . ?
O38 W3 O5 161.0(3) 7_575 . ?
O38 W3 O24 86.5(3) 7_575 . ?
O38 W3 O35 85.4(3) 7_575 . ?
O5 W4 O35 76.2(3) . . ?
O8 W4 O5 99.9(4) . . ?
O8 W4 O11 98.7(4) . . ?
O8 W4 O26 99.7(4) . . ?
O8 W4 O35 173.6(3) . . ?
O8 W4 O36 98.9(4) . . ?
O11 W4 O5 88.7(3) . . ?
O11 W4 O35 76.4(3) . . ?
O26 W4 O5 88.2(3) . . ?
O26 W4 O11 161.6(3) . . ?
O26 W4 O35 85.2(3) . . ?
O26 W4 O36 86.9(4) . . ?
O36 W4 O5 161.2(4) . . ?
O36 W4 O11 90.2(4) . . ?
O36 W4 O35 85.3(4) . . ?
O1 W5 K1 56.5(2) . 5_667 ?
O1 W5 O17 75.9(3) . . ?
O12 W5 K1 43.2(3) . 5_667 ?
O12 W5 O1 98.5(4) . . ?
O12 W5 O17 172.6(4) . . ?
O12 W5 O28 99.3(4) . . ?
O12 W5 O30 100.1(4) . . ?
O12 W5 O38 99.9(4) . . ?
O17 W5 K1 132.1(3) . 5_667 ?
O28 W5 K1 105.1(3) . 5_667 ?
O28 W5 O1 87.6(4) . . ?
O28 W5 O17 75.8(3) . . ?
O30 W5 K1 141.4(2) . 5_667 ?
O30 W5 O1 161.5(3) . . ?
O30 W5 O17 85.7(3) . . ?
O30 W5 O28 90.0(4) . . ?
O30 W5 O38 87.7(3) . . ?
O38 W5 K1 88.3(2) . 5_667 ?
O38 W5 O1 88.5(3) . . ?
O38 W5 O17 84.9(3) . . ?
O38 W5 O28 160.7(4) . . ?
O6 W6 O11 98.3(4) . 7_575 ?
O6 W6 O19 101.4(4) . . ?
O6 W6 O21 99.5(4) . 7_575 ?
O6 W6 O34 102.1(4) . . ?
O6 W6 O35 170.6(3) . 7_575 ?
O11 W6 O35 74.5(3) 7_575 7_575 ?
O19 W6 O11 89.5(4) . 7_575 ?
O19 W6 O21 159.0(4) . 7_575 ?
O19 W6 O34 87.2(4) . . ?
O19 W6 O35 84.7(4) . 7_575 ?
O21 W6 O11 86.6(3) 7_575 7_575 ?
O21 W6 O35 74.4(3) 7_575 7_575 ?
O34 W6 O11 159.6(3) . 7_575 ?
O34 W6 O21 89.4(3) . 7_575 ?
O34 W6 O35 85.2(3) . 7_575 ?
O1 W7 O1 88.5(5) . 7_575 ?
O1 W7 O17 75.6(3) . . ?
O1 W7 O17 75.6(3) 7_575 . ?
O22 W7 O1 99.3(4) . 7_575 ?
O22 W7 O1 99.3(4) . . ?
O22 W7 O17 172.7(5) . . ?
O22 W7 O34 100.0(4) . 7_575 ?
O22 W7 O34 100.0(4) . . ?
O34 W7 O1 89.2(3) 7_575 7_575 ?
O34 W7 O1 160.7(3) . 7_575 ?
O34 W7 O1 89.2(3) . . ?
O34 W7 O1 160.7(3) 7_575 . ?
O34 W7 O17 85.3(3) 7_575 . ?
O34 W7 O17 85.3(3) . . ?
O34 W7 O34 86.7(5) . 7_575 ?
K1 Cr1 K2 110.02(7) 2_565 . ?
O10 Cr1 K1 128.3(3) . 2_565 ?
O10 Cr1 K2 121.7(3) . . ?
O10 Cr1 O13 95.5(4) . . ?
O10 Cr1 O14 95.7(4) . 2_565 ?
O10 Cr1 O18 177.5(4) . . ?
O10 Cr1 O27 93.4(4) . . ?
O10 Cr1 O31 95.9(4) . 7_575 ?
O13 Cr1 K1 123.7(3) . 2_565 ?
O13 Cr1 K2 43.2(3) . . ?
O13 Cr1 O18 84.6(4) . . ?
O14 Cr1 K1 53.6(3) 2_565 2_565 ?
O14 Cr1 K2 120.6(3) 2_565 . ?
O14 Cr1 O13 94.2(4) 2_565 . ?
O14 Cr1 O18 81.8(4) 2_565 . ?
O18 Cr1 K1 50.1(3) . 2_565 ?
O18 Cr1 K2 59.9(3) . . ?
O27 Cr1 K1 48.4(3) . 2_565 ?
O27 Cr1 K2 131.5(3) . . ?
O27 Cr1 O13 171.1(4) . . ?
O27 Cr1 O14 83.5(4) . 2_565 ?
O27 Cr1 O18 86.5(4) . . ?
O27 Cr1 O31 93.2(4) . 7_575 ?
O31 Cr1 K1 116.2(3) 7_575 2_565 ?
O31 Cr1 K2 54.1(3) 7_575 . ?
O31 Cr1 O13 87.3(4) 7_575 . ?
O31 Cr1 O14 168.1(4) 7_575 2_565 ?
O31 Cr1 O18 86.7(4) 7_575 . ?
O10 Cr2 O15 96.2(3) . 7_575 ?
O10 Cr2 O15 96.2(3) . . ?
O10 Cr2 O16 94.5(3) . . ?
O10 Cr2 O16 94.5(3) . 7_575 ?
O10 Cr2 O20 178.1(5) . . ?
O15 Cr2 O15 88.1(5) . 7_575 ?
O15 Cr2 O20 85.2(4) 7_575 . ?
O15 Cr2 O20 85.2(4) . . ?
O16 Cr2 O15 90.8(4) . 7_575 ?
O16 Cr2 O15 169.3(4) 7_575 7_575 ?
O16 Cr2 O15 169.3(4) . . ?
O16 Cr2 O15 90.8(4) 7_575 . ?
O16 Cr2 O16 88.2(5) 7_575 . ?
O16 Cr2 O20 84.1(4) . . ?
O16 Cr2 O20 84.1(4) 7_575 . ?
Cr1 K1 W5 113.14(8) 2_564 5_667 ?
O1 K1 W5 29.44(14) 5_667 5_667 ?
O1 K1 Cr1 90.33(15) 5_667 2_564 ?
O1 K1 O33 91.3(3) 5_667 . ?
O6 K1 W5 136.7(2) . 5_667 ?
O6 K1 Cr1 85.18(19) . 2_564 ?
O6 K1 O1 120.1(2) . 5_667 ?
O6 K1 O7 66.3(3) . . ?
O6 K1 O12 147.2(3) . 5_667 ?
O6 K1 O14 117.3(2) . . ?
O6 K1 O18 77.1(3) . 2_564 ?
O6 K1 O23 86.8(3) . 6_557 ?
O6 K1 O29 86.0(3) . . ?
O6 K1 O33 147.4(3) . . ?
O7 K1 W5 70.56(19) . 5_667 ?
O7 K1 Cr1 110.4(2) . 2_564 ?
O7 K1 O1 59.8(2) . 5_667 ?
O7 K1 O33 145.6(3) . . ?
O12 K1 W5 23.81(16) 5_667 5_667 ?
O12 K1 Cr1 123.9(2) 5_667 2_564 ?
O12 K1 O1 52.7(2) 5_667 5_667 ?
O12 K1 O7 87.5(3) 5_667 . ?
O12 K1 O14 92.0(3) 5_667 . ?
O12 K1 O33 58.8(3) 5_667 . ?
O14 K1 W5 85.78(17) . 5_667 ?
O14 K1 Cr1 32.37(16) . 2_564 ?
O14 K1 O1 71.8(2) . 5_667 ?
O14 K1 O7 118.5(3) . . ?
O14 K1 O33 61.3(3) . . ?
O18 K1 W5 138.6(2) 2_564 5_667 ?
O18 K1 Cr1 32.92(18) 2_564 2_564 ?
O18 K1 O1 122.2(2) 2_564 5_667 ?
O18 K1 O7 131.2(3) 2_564 . ?
O18 K1 O12 135.5(3) 2_564 5_667 ?
O18 K1 O14 53.3(2) 2_564 . ?
O18 K1 O23 62.0(2) 2_564 6_557 ?
O18 K1 O29 128.2(3) 2_564 . ?
O18 K1 O33 78.7(3) 2_564 . ?
O23 K1 W5 127.80(18) 6_557 5_667 ?
O23 K1 Cr1 93.99(18) 6_557 2_564 ?
O23 K1 O1 153.1(2) 6_557 5_667 ?
O23 K1 O7 140.9(3) 6_557 . ?
O23 K1 O12 104.1(2) 6_557 5_667 ?
O23 K1 O14 98.6(2) 6_557 . ?
O23 K1 O33 62.6(3) 6_557 . ?
O27 K1 W5 106.27(19) 2_564 5_667 ?
O27 K1 Cr1 31.32(18) 2_564 2_564 ?
O27 K1 O1 77.2(2) 2_564 5_667 ?
O27 K1 O6 68.8(2) 2_564 . ?
O27 K1 O7 79.3(3) 2_564 . ?
O27 K1 O12 127.4(3) 2_564 5_667 ?
O27 K1 O14 53.7(2) 2_564 . ?
O27 K1 O18 57.5(3) 2_564 2_564 ?
O27 K1 O23 118.1(3) 2_564 6_557 ?
O27 K1 O29 152.8(3) 2_564 . ?
O27 K1 O33 114.4(3) 2_564 . ?
O29 K1 W5 84.7(2) . 5_667 ?
O29 K1 Cr1 160.9(2) . 2_564 ?
O29 K1 O1 108.8(3) . 5_667 ?
O29 K1 O7 81.3(3) . . ?
O29 K1 O12 70.1(3) . 5_667 ?
O29 K1 O14 153.4(3) . . ?
O29 K1 O23 68.6(3) . 6_557 ?
O29 K1 O33 92.2(3) . . ?
O33 K1 W5 75.2(2) . 5_667 ?
O33 K1 Cr1 86.1(2) . 2_564 ?
Cr1 K2 K1 154.98(9) . . ?
O2 K2 Cr1 104.4(2) . . ?
O2 K2 K1 100.6(2) . . ?
O2 K2 O4 77.4(3) . . ?
O2 K2 O12 108.2(3) . 5_667 ?
O2 K2 O13 122.2(3) . . ?
O2 K2 O18 112.9(3) . . ?
O2 K2 O29 131.3(3) . . ?
O2 K2 O31 74.4(3) . 7_575 ?
O2 K2 O33 52.6(3) . . ?
O2 K2 O37 67.2(3) . 6_557 ?
O4 K2 Cr1 69.52(19) . . ?
O4 K2 K1 118.05(19) . . ?
O4 K2 O18 48.0(3) . . ?
O4 K2 O31 62.2(2) . 7_575 ?
O4 K2 O33 85.8(3) . . ?
O4 K2 O37 140.3(3) . 6_557 ?
O12 K2 Cr1 125.23(19) 5_667 . ?
O12 K2 K1 45.08(18) 5_667 . ?
O12 K2 O4 76.2(3) 5_667 . ?
O12 K2 O18 95.0(2) 5_667 . ?
O12 K2 O31 136.9(3) 5_667 7_575 ?
O12 K2 O33 59.8(3) 5_667 . ?
O12 K2 O37 131.2(3) 5_667 6_557 ?
O13 K2 Cr1 28.96(18) . . ?
O13 K2 K1 130.3(2) . . ?
O13 K2 O4 96.5(3) . . ?
O13 K2 O12 126.2(3) . 5_667 ?
O13 K2 O18 50.5(2) . . ?
O13 K2 O31 53.7(2) . 7_575 ?
O13 K2 O33 173.9(3) . . ?
O13 K2 O37 87.8(2) . 6_557 ?
O18 K2 Cr1 31.04(15) . . ?
O18 K2 K1 135.33(18) . . ?
O29 K2 Cr1 113.9(2) . . ?
O29 K2 K1 44.8(2) . . ?
O29 K2 O4 143.2(3) . . ?
O29 K2 O12 73.0(3) . 5_667 ?
O29 K2 O13 86.1(3) . . ?
O29 K2 O18 115.5(3) . . ?
O29 K2 O31 138.4(3) . 7_575 ?
O29 K2 O33 95.6(3) . . ?
O29 K2 O37 76.4(3) . 6_557 ?
O31 K2 Cr1 30.00(15) 7_575 . ?
O31 K2 K1 174.91(18) 7_575 . ?
O31 K2 O18 49.1(2) 7_575 . ?
O31 K2 O33 123.4(3) 7_575 . ?
O33 K2 Cr1 150.4(2) . . ?
O33 K2 K1 52.3(2) . . ?
O33 K2 O18 132.9(3) . . ?
O37 K2 Cr1 101.63(18) 6_557 . ?
O37 K2 K1 86.75(17) 6_557 . ?
O37 K2 O18 132.7(2) 6_557 . ?
O37 K2 O31 90.4(2) 6_557 7_575 ?
O37 K2 O33 86.9(3) 6_557 . ?
W5 O1 K1 94.1(3) . 5_667 ?
W7 O1 W5 120.0(4) . . ?
W7 O1 K1 145.8(4) . 5_667 ?
W3 O5 W4 118.6(4) . . ?
W6 O6 K1 160.8(4) . . ?
W1 O9 W1 89.8(4) 7_575 . ?
W2 O9 W1 89.0(3) . . ?
W2 O9 W1 89.0(3) . 7_575 ?
B1 O9 W1 125.5(4) . 7_575 ?
B1 O9 W1 125.5(4) . . ?
B1 O9 W2 126.3(8) . . ?
Cr1 O10 Cr1 118.9(6) 7_575 . ?
Cr2 O10 Cr1 120.5(3) . 7_575 ?
Cr2 O10 Cr1 120.5(3) . . ?
W4 O11 W6 119.7(4) . 7_575 ?
W5 O12 K1 113.0(4) . 5_667 ?
W5 O12 K2 152.1(5) . 5_667 ?
K2 O12 K1 91.1(2) 5_667 5_667 ?
Cr1 O13 K2 107.8(4) . . ?
C3 O13 Cr1 129.8(9) . . ?
C3 O13 K2 116.1(8) . . ?
Cr1 O14 K1 94.0(3) 2_564 . ?
C2 O14 Cr1 131.2(8) . 2_564 ?
C2 O14 K1 128.6(8) . . ?
C4 O15 Cr2 131.0(8) . . ?
C1 O16 Cr2 131.6(7) . . ?
W5 O17 W5 88.7(4) . 7_575 ?
W5 O17 W7 88.5(3) 7_575 . ?
W5 O17 W7 88.5(3) . . ?
B1 O17 W5 126.1(5) . 7_575 ?
B1 O17 W5 126.1(5) . . ?
B1 O17 W7 126.7(8) . . ?
Cr1 O18 K1 97.0(3) . 2_565 ?
Cr1 O18 K2 89.0(3) . . ?
K1 O18 K2 173.8(3) 2_565 . ?
W6 O19 W6 149.9(7) . 7_575 ?
W3 O21 W6 120.7(4) . 7_575 ?
W1 O23 K1 166.6(4) . 6_657 ?
W1 O24 W3 148.9(4) 7_575 . ?
W4 O26 W2 147.9(5) . . ?
Cr1 O27 K1 100.3(3) . 2_565 ?
C1 O27 Cr1 131.6(8) . . ?
C1 O27 K1 126.1(7) . 2_565 ?
W5 O28 W5 119.7(5) . 7_575 ?
K2 O29 K1 93.1(3) . . ?
W5 O30 W1 147.7(4) . . ?
Cr1 O31 K2 95.9(3) 7_575 7_575 ?
C4 O31 Cr1 132.1(8) . 7_575 ?
C4 O31 K2 120.5(7) . 7_575 ?
W1 O32 W1 119.6(5) . 7_575 ?
K2 O33 K1 76.3(3) . . ?
W6 O34 W7 148.6(5) . . ?
W3 O35 W6 88.7(2) . 7_575 ?
W4 O35 W3 89.1(2) . . ?
W4 O35 W6 89.4(2) . 7_575 ?
B1 O35 W3 125.8(6) . . ?
B1 O35 W4 126.3(7) . . ?
B1 O35 W6 125.6(7) . 7_575 ?
W4 O36 W4 149.9(6) 7_575 . ?
W1 O37 W2 118.8(4) . . ?
W1 O37 K2 119.5(4) . 6_657 ?
W2 O37 K2 120.4(3) . 6_657 ?
W5 O38 W3 148.6(4) . 7_575 ?
O16 C1 O27 126.2(11) . . ?
O16 C1 H1 116.9 . . ?
O27 C1 H1 116.9 . . ?
O14 C2 O14 127.1(14) . 7_565 ?
O14 C2 H2 116.5 . . ?
O14 C2 H2 116.5 7_565 . ?
O13 C3 O13 129.8(15) . 7_575 ?
O13 C3 H3 115.1 . . ?
O13 C3 H3 115.1 7_575 . ?
O15 C4 H4 116.3 . . ?
O31 C4 O15 127.4(11) . . ?
O31 C4 H4 116.3 . . ?
O9 B1 O35 109.3(7) . 7_575 ?
O9 B1 O35 109.3(7) . . ?
O17 B1 O9 110.4(11) . . ?
O17 B1 O35 109.7(7) . . ?
O17 B1 O35 109.7(7) . 7_575 ?
O35 B1 O35 108.4(11) 7_575 . ?

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
W1 O9 B1 O17 -60.1(6) 7_575 . . . ?
W1 O9 B1 O17 60.1(6) . . . . ?
W1 O9 B1 O35 60.7(13) 7_575 . . . ?
W1 O9 B1 O35 -60.7(13) . . . 7_575 ?
W1 O9 B1 O35 -179.2(6) . . . . ?
W1 O9 B1 O35 179.2(6) 7_575 . . 7_575 ?
W2 O9 B1 O17 180.000(2) . . . . ?
W2 O9 B1 O35 -59.2(8) . . . . ?
W2 O9 B1 O35 59.2(8) . . . 7_575 ?
W3 O35 B1 O9 -61.5(12) . . . . ?
W3 O35 B1 O17 59.7(12) . . . . ?
W3 O35 B1 O35 179.4(4) . . . 7_575 ?
W4 O35 B1 O9 59.0(11) . . . . ?
W4 O35 B1 O17 -179.8(6) . . . . ?
W4 O35 B1 O35 -60.1(12) . . . 7_575 ?
W5 O17 B1 O9 -59.8(7) . . . . ?
W5 O17 B1 O9 59.8(6) 7_575 . . . ?
W5 O17 B1 O35 179.6(6) . . . . ?
W5 O17 B1 O35 60.7(13) . . . 7_575 ?
W5 O17 B1 O35 -179.6(6) 7_575 . . 7_575 ?
W5 O17 B1 O35 -60.7(13) 7_575 . . . ?
W6 O35 B1 O9 179.7(6) 7_575 . . . ?
W6 O35 B1 O17 -59.1(11) 7_575 . . . ?
W6 O35 B1 O35 60.6(12) 7_575 . . 7_575 ?
W7 O17 B1 O9 180.000(2) . . . . ?
W7 O17 B1 O35 -59.5(8) . . . 7_575 ?
W7 O17 B1 O35 59.5(8) . . . . ?
Cr1 O13 C3 O13 10(3) . . . 7_575 ?
Cr1 O14 C2 O14 -8(3) 2_564 . . 7_565 ?
Cr1 O27 C1 O16 9.2(18) . . . . ?
Cr1 O31 C4 O15 6.0(19) 7_575 . . . ?
Cr2 O15 C4 O31 -2.6(19) . . . . ?
Cr2 O16 C1 O27 -17.6(17) . . . . ?
K1 W5 O12 K2 147.9(12) 5_667 . . 5_667 ?
K1 W5 O30 W1 118.8(7) 5_667 . . . ?
K1 W5 O38 W3 -175.7(9) 5_667 . . 7_575 ?
K1 O14 C2 O14 -153.4(11) . . . 7_565 ?
K1 O27 C1 O16 169.6(8) 2_565 . . . ?
K2 O13 C3 O13 158.7(13) . . . 7_575 ?
K2 O31 C4 O15 139.9(10) 7_575 . . . ?
O1 W5 O12 K1 13.3(4) . . . 5_667 ?
O1 W5 O12 K2 161.1(9) . . . 5_667 ?
O1 W5 O30 W1 -44.1(16) . . . . ?
O1 W5 O38 W3 127.8(9) . . . 7_575 ?
O3 W3 O21 W6 173.9(5) . . . 7_575 ?
O5 W3 O21 W6 74.7(5) . . . 7_575 ?
O5 W4 O26 W2 129.9(8) . . . . ?
O5 W4 O36 W4 -40(2) . . . 7_575 ?
O6 W6 O19 W6 132.3(13) . . . 7_575 ?
O6 W6 O34 W7 -133.7(8) . . . . ?
O8 W4 O26 W2 -130.4(8) . . . . ?
O8 W4 O36 W4 134.9(12) . . . 7_575 ?
O9 W1 O37 W2 0.7(4) . . . . ?
O9 W1 O37 K2 -166.5(4) . . . 6_657 ?
O11 W4 O26 W2 49.4(16) . . . . ?
O11 W4 O36 W4 -126.3(12) . . . 7_575 ?
O11 W6 O6 K1 88.5(14) 7_575 . . . ?
O11 W6 O19 W6 -129.3(13) 7_575 . . 7_575 ?
O11 W6 O34 W7 48.3(15) 7_575 . . . ?
O12 W5 O30 W1 134.1(8) . . . . ?
O12 W5 O38 W3 -133.9(9) . . . 7_575 ?
O15 Cr2 O10 Cr1 44.7(6) . . . 7_575 ?
O15 Cr2 O10 Cr1 133.5(6) 7_575 . . 7_575 ?
O15 Cr2 O10 Cr1 -133.5(6) . . . . ?
O15 Cr2 O10 Cr1 -44.7(6) 7_575 . . . ?
O16 Cr2 O10 Cr1 46.6(6) . . . . ?
O16 Cr2 O10 Cr1 135.2(6) 7_575 . . . ?
O16 Cr2 O10 Cr1 -46.6(6) 7_575 . . 7_575 ?
O16 Cr2 O10 Cr1 -135.2(6) . . . 7_575 ?
O17 W5 O30 W1 -50.7(8) . . . . ?
O17 W5 O38 W3 51.8(9) . . . 7_575 ?
O19 W6 O6 K1 179.7(14) . . . . ?
O19 W6 O34 W7 -32.6(9) . . . . ?
O21 W6 O6 K1 0.6(15) 7_575 . . . ?
O21 W6 O19 W6 -50(2) 7_575 . . 7_575 ?
O21 W6 O34 W7 126.7(9) 7_575 . . . ?
O23 W1 O37 W2 -173.1(5) . . . . ?
O23 W1 O37 K2 19.7(5) . . . 6_657 ?
O24 W1 O23 K1 108.7(19) 7_575 . . 6_657 ?
O24 W1 O37 W2 86.1(5) 7_575 . . . ?
O24 W1 O37 K2 -81.1(4) 7_575 . . 6_657 ?
O24 W3 O21 W6 -7.7(13) . . . 7_575 ?
O26 W4 O36 W4 35.5(12) . . . 7_575 ?
O28 W5 O12 K1 102.2(5) . . . 5_667 ?
O28 W5 O12 K2 -109.9(10) . . . 5_667 ?
O28 W5 O30 W1 -126.5(8) . . . . ?
O28 W5 O38 W3 49.2(17) . . . 7_575 ?
O30 W1 O23 K1 -162.6(18) . . . 6_657 ?
O30 W1 O37 W2 4.4(14) . . . . ?
O30 W1 O37 K2 -162.8(9) . . . 6_657 ?
O30 W5 O12 K1 -166.2(4) . . . 5_667 ?
O30 W5 O12 K2 -18.3(10) . . . 5_667 ?
O30 W5 O38 W3 -34.1(9) . . . 7_575 ?
O32 W1 O23 K1 -73.3(19) . . . 6_657 ?
O32 W1 O37 W2 -74.4(5) . . . . ?
O32 W1 O37 K2 118.4(4) . . . 6_657 ?
O34 W6 O6 K1 -90.8(14) . . . . ?
O34 W6 O19 W6 30.6(13) . . . 7_575 ?
O35 W3 O21 W6 -1.1(4) . . . 7_575 ?
O35 W4 O26 W2 53.6(8) . . . . ?
O35 W4 O36 W4 -50.0(12) . . . 7_575 ?
O35 W6 O19 W6 -54.8(13) 7_575 . . 7_575 ?
O35 W6 O34 W7 52.3(8) 7_575 . . . ?
O36 W4 O26 W2 -31.9(9) . . . . ?
O37 W1 O23 K1 16.6(19) . . . 6_657 ?
O38 W3 O21 W6 -86.4(5) 7_575 . . 7_575 ?
O38 W5 O12 K1 -76.7(4) . . . 5_667 ?
O38 W5 O12 K2 71.2(10) . . . 5_667 ?
O38 W5 O30 W1 34.4(8) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.643 0.250 0.701 224 91 ' '
2 0.143 0.250 0.799 225 91 ' '
3 0.857 0.750 0.201 224 91 ' '
4 0.357 0.750 0.299 224 91 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.708
_oxdiff_exptl_absorpt_empirical_full_min 0.560
####################################################################### 
# 
# 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_exp_195_sq
_database_code_depnum_ccdc_archive 'CCDC 2128348'
loop_
_audit_author_name
_audit_author_address
'Zhewei Weng'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_exp_195_sq          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O40 Check
RESPONSE: O40 is assigned to an oxygen atom of a lattice water molecule.
;
_vrf_PLAT430_exp_195_sq          
;
PROBLEM: Short Inter D...A Contact  O39      ..O40      .       2.66 Ang.
RESPONSE: The O--O distance is reasonable for a relatively strong hydrogen bond.
;
# Added during the CSD deposition process: Friday 01 April 2022 12:59 PM
# end Validation Reply Form

_audit_creation_date             2022-03-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Cr3 K4 Nb1 O66 Si W11'
_chemical_formula_sum            'C6 H6 Cr3 K4 Nb O66 Si W11'
_chemical_formula_weight         3589.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H6Cr3K4NbO6SiW11
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   24.4216(4)
_cell_length_b                   16.0494(2)
_cell_length_c                   17.0259(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6673.31(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20399
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      30.3550
_cell_measurement_theta_min      2.5500
_shelx_estimated_absorpt_T_max   0.199
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    19.888
_exptl_absorpt_correction_T_max  0.01232
_exptl_absorpt_correction_T_min  0.00164
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.573
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6348
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44291
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.481
_diffrn_reflns_theta_min         2.392
_diffrn_ambient_temperature      153.15
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku HyPix-6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00 -44.00   0.50   15.51    --  -14.60  45.00   0.00   52
  2  ω     -1.00  48.00   0.50   15.51    --  -14.60  45.00   0.00   98
  3  ω   -104.00  74.00   0.50   15.51    --  -14.60  45.00 120.00  356
  4  ω   -101.00 -76.00   0.50   15.51    --  -14.60  45.00   0.00   50
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC10 (RCD3): fixed-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0167457000
_diffrn_orient_matrix_UB_12      -0.0297689000
_diffrn_orient_matrix_UB_13      0.0192784000
_diffrn_orient_matrix_UB_21      -0.0152746000
_diffrn_orient_matrix_UB_22      0.0056409000
_diffrn_orient_matrix_UB_23      0.0350364000
_diffrn_orient_matrix_UB_31      -0.0181700000
_diffrn_orient_matrix_UB_32      -0.0321652000
_diffrn_orient_matrix_UB_33      -0.0116727000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7984
_reflns_number_total             9507
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         4.416
_refine_diff_density_min         -1.964
_refine_diff_density_rms         0.601
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9507
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0658
_refine_ls_restrained_S_all      1.055
_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)+(0.1361P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1800
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{W2, Nb2}
{W3, Nb3}
{W4, Nb4}
{W5, Nb5}
{W6, Nb6}
{W7, Nb7}
3. Uiso/Uaniso restraints and constraints
Uanis(W2) = Uanis(Nb2)
Uanis(W3) = Uanis(Nb3)
Uanis(W4) = Uanis(Nb4)
Uanis(W5) = Uanis(Nb5)
Uanis(W6) = Uanis(Nb6)
Uanis(W7) = Uanis(Nb7)
4. Others
 1*[Sof(W2)+Sof(Nb2)]+1*[Sof(W3)+Sof(Nb3)]+1*[Sof(W4)+Sof(Nb4)]+0.5*[Sof(W5)+
 Sof(Nb5)]+1*[Sof(W6)+Sof(Nb6)]+1*[Sof(W7)+Sof(Nb7)]=5 with esd of 0.001
 Sof(Nb2)=1-FVAR(1)
 Sof(W2)=FVAR(1)
 Sof(Nb3)=1-FVAR(2)
 Sof(W3)=FVAR(2)
 Sof(Nb4)=1-FVAR(3)
 Sof(W4)=FVAR(3)
 Sof(Nb5)=0.5*(1-FVAR(5))
 Sof(W5)=0.5*FVAR(5)
 Sof(Nb6)=1-FVAR(5)
 Sof(W6)=FVAR(5)
 Sof(Nb7)=1-FVAR(6)
 Sof(W7)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.12066(2) 0.250000 0.45773(3) 0.03497(14) Uani 1 2 d S T P . .
W2 W 0.16999(2) 0.14513(3) 0.12013(3) 0.03839(19) Uani 0.882(4) 1 d . . P . .
W3 W 0.07985(2) 0.02989(3) 0.25810(3) 0.03684(18) Uani 0.911(5) 1 d . . P . .
W4 W 0.00023(2) 0.13458(3) 0.38415(3) 0.03686(18) Uani 0.923(4) 1 d . . P . .
W5 W 0.06080(3) 0.250000 0.05204(3) 0.0390(2) Uani 0.969(6) 2 d S T P . .
W6 W 0.20148(2) 0.14465(2) 0.33305(3) 0.03443(17) Uani 0.884(4) 1 d . . P . .
W7 W -0.02908(2) 0.13475(2) 0.19017(3) 0.03700(18) Uani 0.917(4) 1 d . . P . .
Nb2 Nb 0.16999(2) 0.14513(3) 0.12013(3) 0.03839(19) Uani 0.118(4) 1 d . . P . .
Nb3 Nb 0.07985(2) 0.02989(3) 0.25810(3) 0.03684(18) Uani 0.089(5) 1 d . . P . .
Nb4 Nb 0.00023(2) 0.13458(3) 0.38415(3) 0.03686(18) Uani 0.077(4) 1 d . . P . .
Nb5 Nb 0.06080(3) 0.250000 0.05204(3) 0.0390(2) Uani 0.031(6) 2 d S T P . .
Nb6 Nb 0.20148(2) 0.14465(2) 0.33305(3) 0.03443(17) Uani 0.116(4) 1 d . . P . .
Nb7 Nb -0.02908(2) 0.13475(2) 0.19017(3) 0.03700(18) Uani 0.083(4) 1 d . . P .
.
Si8 Si 0.08544(14) 0.250000 0.2571(2) 0.0296(7) Uani 1 2 d S T P . .
Cr9 Cr 0.13629(7) 0.14775(9) 0.75083(9) 0.0361(3) Uani 1 1 d . . . . .
Cr10 Cr 0.02072(9) 0.250000 0.72530(13) 0.0348(4) Uani 1 2 d S T P . .
K12 K -0.15934(11) -0.01711(16) 0.07233(15) 0.0461(5) Uani 1 1 d . . . . .
O6 O 0.1419(3) 0.0698(4) 0.3182(4) 0.0418(15) Uani 1 1 d . . . . .
O9 O 0.2038(4) 0.250000 0.0923(7) 0.044(2) Uani 1 2 d S T P . .
O11 O 0.1158(3) 0.1670(4) 0.0392(4) 0.0397(15) Uani 1 1 d . . . . .
O8 O 0.2050(3) 0.1508(4) 0.2207(4) 0.0413(16) Uani 1 1 d . . . . .
O2 O 0.0136(3) 0.0342(4) 0.1988(4) 0.0389(15) Uani 1 1 d . . . . .
O3 O -0.0508(3) 0.1169(5) 0.2982(4) 0.0402(15) Uani 1 1 d . . . . .
O4 O 0.0663(3) 0.1681(4) 0.4354(4) 0.0375(14) Uani 1 1 d . . . . .
O7 O 0.2533(3) 0.0782(5) 0.3545(5) 0.0486(18) Uani 1 1 d . . . . .
O12 O 0.0163(3) 0.1701(4) 0.1045(4) 0.0390(14) Uani 1 1 d . . . . .
O10 O 0.1188(3) 0.0708(4) 0.1688(4) 0.0408(15) Uani 1 1 d . . . . .
O1 O 0.0485(3) 0.1673(4) 0.2679(4) 0.0367(14) Uani 1 1 d . . . . .
O5 O 0.0967(4) 0.250000 0.7426(5) 0.0332(18) Uani 1 2 d S T P . .
O19 O -0.0860(3) 0.0984(5) 0.1435(5) 0.0466(17) Uani 1 1 d . . . . .
O23 O 0.0318(5) 0.250000 -0.0407(6) 0.051(3) Uani 1 2 d S T P . .
K1 K 0.20727(11) 0.04758(16) 0.56708(16) 0.0495(5) Uani 1 1 d . . . . .
O13 O 0.2410(5) 0.250000 0.3351(6) 0.041(2) Uani 1 2 d S T P . .
O15 O 0.1206(4) 0.250000 0.5576(5) 0.040(2) Uani 1 2 d S T P . .
O18 O 0.0373(3) 0.0340(4) 0.3532(4) 0.0391(15) Uani 1 1 d . . . . .
O14 O 0.1765(3) 0.1666(4) 0.4380(4) 0.0370(14) Uani 1 1 d . . . . .
O16 O -0.0375(4) 0.0987(5) 0.4628(5) 0.0491(18) Uani 1 1 d . . . . .
O17 O -0.0189(4) 0.250000 0.3843(6) 0.041(2) Uani 1 2 d S T P . .
O20 O 0.0216(3) 0.3365(5) 0.6424(4) 0.0403(15) Uani 1 1 d . . . . .
O25 O 0.1800(4) 0.0406(5) 0.7636(5) 0.0484(18) Uani 1 1 d . . . . .
O24 O 0.1799(3) 0.1803(5) 0.8448(4) 0.0411(15) Uani 1 1 d . . . . .
O22 O 0.0058(3) 0.3348(4) 0.8058(4) 0.0388(15) Uani 1 1 d . . . . .
O26 O 0.0850(3) 0.1004(4) 0.8289(4) 0.0383(15) Uani 1 1 d . . . . .
O21 O 0.0995(3) 0.0921(4) 0.6616(4) 0.0441(16) Uani 1 1 d . . . . .
O27 O -0.0629(5) 0.250000 0.7101(7) 0.054(3) Uani 1 2 d S T P . .
O28 O 0.1951(3) 0.1802(5) 0.6758(5) 0.0443(16) Uani 1 1 d . . . . .
O29 O 0.1347(4) 0.250000 0.3213(5) 0.0313(17) Uani 1 2 d S T P . .
O32 O 0.0947(3) -0.0751(5) 0.2537(5) 0.0454(17) Uani 1 1 d . . . . .
O30 O 0.1122(4) 0.250000 0.1694(6) 0.036(2) Uani 1 2 d S T P . .
O31 O 0.2113(3) 0.0762(5) 0.0704(5) 0.0499(18) Uani 1 1 d . . . . .
C6 C 0.0360(5) 0.1183(6) 0.8442(6) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.020609 0.093305 0.889679 0.052 Uiso 1 1 calc R U . . .
C9 C 0.0546(5) 0.1086(6) 0.6259(6) 0.040(2) Uani 1 1 d . . . . .
H9 H 0.045874 0.074639 0.581894 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2093(6) 0.250000 0.6517(10) 0.045(3) Uani 1 2 d S T P . .
H16 H 0.234470 0.250000 0.609105 0.054 Uiso 1 2 calc R U P . .
C17 C 0.1898(7) 0.250000 0.8764(9) 0.046(3) Uani 1 2 d S T P . .
H17 H 0.205734 0.250002 0.927262 0.055 Uiso 1 2 calc R U P . .
O33 O 0.1604(3) -0.0813(5) 0.6647(6) 0.0514(19) Uani 1 1 d . . . . .
O34 O -0.0461(4) 0.250000 0.2014(6) 0.043(2) Uani 1 2 d S T P . .
O35 O 0.3055(4) 0.1205(6) 0.5250(6) 0.061(2) Uani 1 1 d . . . . .
O36 O -0.0573(4) 0.0045(6) -0.0196(5) 0.062(2) Uani 1 1 d . . . . .
O39 O 0.1272(4) -0.0129(7) 0.4725(6) 0.068(3) Uani 1 1 d . . . . .
O40 O 0.2141(7) -0.1004(10) 0.4269(9) 0.106(4) 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
W1 O4 1.907(7) . ?
W1 O4 1.907(7) 8_565 ?
W1 O15 1.701(9) . ?
W1 O14 1.940(8) . ?
W1 O14 1.940(8) 8_565 ?
W1 O29 2.349(9) . ?
W2 K12 3.876(3) 5 ?
W2 O9 1.933(5) . ?
W2 O11 1.942(7) . ?
W2 O8 1.916(8) . ?
W2 O10 1.916(7) . ?
W2 O30 2.351(7) . ?
W2 O31 1.721(8) . ?
W3 O6 1.937(8) . ?
W3 O2 1.908(7) . ?
W3 O10 1.910(7) . ?
W3 O1 2.340(6) . ?
W3 O18 1.926(7) . ?
W3 O32 1.725(7) . ?
W4 O3 1.943(7) . ?
W4 O4 1.911(7) . ?
W4 O1 2.363(7) . ?
W4 O18 1.924(7) . ?
W4 O16 1.725(8) . ?
W4 O17 1.911(3) . ?
W5 O11 1.905(7) 8_565 ?
W5 O11 1.905(7) . ?
W5 O12 1.904(8) . ?
W5 O12 1.904(8) 8_565 ?
W5 O23 1.731(10) . ?
W5 O30 2.360(10) . ?
W6 O6 1.904(8) . ?
W6 O8 1.918(8) . ?
W6 O7 1.696(8) . ?
W6 O13 1.947(6) . ?
W6 O14 1.920(7) . ?
W6 O29 2.357(6) . ?
W7 O2 1.927(7) . ?
W7 O3 1.935(7) . ?
W7 O12 1.917(8) . ?
W7 O1 2.370(7) . ?
W7 O19 1.704(7) . ?
W7 O34 1.905(3) . ?
Si8 O1 1.615(7) 8_565 ?
Si8 O1 1.615(7) . ?
Si8 O29 1.625(10) . ?
Si8 O30 1.630(10) . ?
Cr9 K12 3.712(3) 5_556 ?
Cr9 O5 1.910(5) . ?
Cr9 K1 3.921(3) . ?
Cr9 O25 2.035(8) . ?
Cr9 O24 1.991(7) . ?
Cr9 O26 1.979(7) . ?
Cr9 O21 1.978(8) . ?
Cr9 O28 1.992(8) . ?
Cr10 O5 1.878(10) . ?
Cr10 O20 1.980(8) 8_565 ?
Cr10 O20 1.980(8) . ?
Cr10 O22 1.965(8) 8_565 ?
Cr10 O22 1.965(8) . ?
Cr10 O27 2.057(11) . ?
K12 O11 3.243(8) 5 ?
K12 O7 2.905(8) 6_556 ?
K12 O19 2.849(8) . ?
K12 O25 2.864(9) 5_556 ?
K12 O24 3.016(8) 5_556 ?
K12 O26 2.813(7) 5_556 ?
K12 O31 2.901(9) 5 ?
K12 O35 2.891(10) 6_556 ?
K12 O36 2.964(10) . ?
K12 O40 3.367(17) 6_556 ?
K1 O14 3.008(7) . ?
K1 O25 3.413(9) . ?
K1 O21 3.166(9) . ?
K1 O28 2.836(8) . ?
K1 O31 2.810(8) 2 ?
K1 O33 2.890(9) . ?
K1 O35 2.764(10) . ?
K1 O39 2.713(10) . ?
K1 O40 3.372(17) . ?
O20 C9 1.226(13) 8_565 ?
O24 C17 1.265(10) . ?
O22 C6 1.241(14) 8_565 ?
O26 C6 1.256(14) . ?
O21 C9 1.283(14) . ?
O28 C16 1.242(10) . ?
C6 H6 0.9500 . ?
C9 H9 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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 W1 O4 87.2(4) 8_565 . ?
O4 W1 O14 88.8(3) . . ?
O4 W1 O14 158.5(3) . 8_565 ?
O4 W1 O14 158.5(3) 8_565 . ?
O4 W1 O14 88.8(3) 8_565 8_565 ?
O4 W1 O29 84.5(3) . . ?
O4 W1 O29 84.5(3) 8_565 . ?
O15 W1 O4 101.5(3) . 8_565 ?
O15 W1 O4 101.5(3) . . ?
O15 W1 O14 100.0(3) . 8_565 ?
O15 W1 O14 100.0(3) . . ?
O15 W1 O29 171.6(4) . . ?
O14 W1 O14 87.2(4) 8_565 . ?
O14 W1 O29 74.1(3) . . ?
O14 W1 O29 74.1(3) 8_565 . ?
O9 W2 K12 106.4(3) . 5 ?
O9 W2 O11 87.7(4) . . ?
O9 W2 O30 73.8(3) . . ?
O11 W2 K12 56.6(2) . 5 ?
O11 W2 O30 73.5(3) . . ?
O8 W2 K12 144.2(2) . 5 ?
O8 W2 O9 89.3(4) . . ?
O8 W2 O11 158.4(3) . . ?
O8 W2 O30 85.1(3) . . ?
O10 W2 K12 89.5(2) . 5 ?
O10 W2 O9 157.9(4) . . ?
O10 W2 O11 88.6(3) . . ?
O10 W2 O8 86.2(3) . . ?
O10 W2 O30 84.3(3) . . ?
O30 W2 K12 129.9(2) . 5 ?
O31 W2 K12 44.2(3) . 5 ?
O31 W2 O9 100.9(4) . . ?
O31 W2 O11 99.6(4) . . ?
O31 W2 O8 102.0(4) . . ?
O31 W2 O10 101.2(4) . . ?
O31 W2 O30 171.2(4) . . ?
O6 W3 O1 84.6(3) . . ?
O2 W3 O6 158.5(3) . . ?
O2 W3 O10 89.4(3) . . ?
O2 W3 O1 74.1(3) . . ?
O2 W3 O18 89.2(3) . . ?
O10 W3 O6 85.2(3) . . ?
O10 W3 O1 84.0(3) . . ?
O10 W3 O18 158.0(3) . . ?
O18 W3 O6 88.1(3) . . ?
O18 W3 O1 74.4(3) . . ?
O32 W3 O6 100.4(3) . . ?
O32 W3 O2 101.0(3) . . ?
O32 W3 O10 101.3(4) . . ?
O32 W3 O1 172.9(3) . . ?
O32 W3 O18 100.6(3) . . ?
O3 W4 O1 73.8(3) . . ?
O4 W4 O3 157.8(3) . . ?
O4 W4 O1 84.2(3) . . ?
O4 W4 O18 88.0(3) . . ?
O18 W4 O3 88.5(3) . . ?
O18 W4 O1 73.9(3) . . ?
O16 W4 O3 101.2(4) . . ?
O16 W4 O4 101.0(4) . . ?
O16 W4 O1 172.4(3) . . ?
O16 W4 O18 100.5(3) . . ?
O16 W4 O17 101.1(4) . . ?
O17 W4 O3 89.2(4) . . ?
O17 W4 O4 86.2(4) . . ?
O17 W4 O1 84.7(4) . . ?
O17 W4 O18 158.3(4) . . ?
O11 W5 O11 88.8(4) . 8_565 ?
O11 W5 O30 73.9(3) . . ?
O11 W5 O30 73.9(3) 8_565 . ?
O12 W5 O11 158.1(3) 8_565 . ?
O12 W5 O11 89.2(3) 8_565 8_565 ?
O12 W5 O11 89.2(3) . . ?
O12 W5 O11 158.1(3) . 8_565 ?
O12 W5 O12 84.7(4) 8_565 . ?
O12 W5 O30 84.6(3) 8_565 . ?
O12 W5 O30 84.6(3) . . ?
O23 W5 O11 100.6(4) . . ?
O23 W5 O11 100.6(4) . 8_565 ?
O23 W5 O12 101.2(4) . . ?
O23 W5 O12 101.2(4) . 8_565 ?
O23 W5 O30 172.0(5) . . ?
O6 W6 O8 86.3(3) . . ?
O6 W6 O13 158.3(4) . . ?
O6 W6 O14 89.8(3) . . ?
O6 W6 O29 85.0(3) . . ?
O8 W6 O13 87.2(4) . . ?
O8 W6 O14 158.9(3) . . ?
O8 W6 O29 84.8(3) . . ?
O7 W6 O6 101.7(4) . . ?
O7 W6 O8 102.3(4) . . ?
O7 W6 O13 100.0(4) . . ?
O7 W6 O14 98.8(4) . . ?
O7 W6 O29 170.5(3) . . ?
O13 W6 O29 73.8(3) . . ?
O14 W6 O13 88.9(4) . . ?
O14 W6 O29 74.2(3) . . ?
O2 W7 O3 87.2(3) . . ?
O2 W7 O1 73.1(3) . . ?
O3 W7 O1 73.8(3) . . ?
O12 W7 O2 89.6(3) . . ?
O12 W7 O3 157.6(3) . . ?
O12 W7 O1 84.1(3) . . ?
O19 W7 O2 100.9(3) . . ?
O19 W7 O3 99.7(4) . . ?
O19 W7 O12 102.6(4) . . ?
O19 W7 O1 171.2(3) . . ?
O19 W7 O34 101.6(4) . . ?
O34 W7 O2 157.5(4) . . ?
O34 W7 O3 89.3(4) . . ?
O34 W7 O12 85.1(4) . . ?
O34 W7 O1 84.5(3) . . ?
O1 Si8 O1 110.6(5) 8_565 . ?
O1 Si8 O29 109.7(3) 8_565 . ?
O1 Si8 O29 109.7(3) . . ?
O1 Si8 O30 109.2(3) . . ?
O1 Si8 O30 109.2(3) 8_565 . ?
O29 Si8 O30 108.6(5) . . ?
K12 Cr9 K1 110.40(7) 5_556 . ?
O5 Cr9 K12 128.4(3) . 5_556 ?
O5 Cr9 K1 121.2(3) . . ?
O5 Cr9 O25 177.7(4) . . ?
O5 Cr9 O24 96.0(3) . . ?
O5 Cr9 O26 93.3(3) . . ?
O5 Cr9 O21 95.8(3) . . ?
O5 Cr9 O28 95.4(3) . . ?
O25 Cr9 K12 50.0(2) . 5_556 ?
O25 Cr9 K1 60.5(2) . . ?
O24 Cr9 K12 54.2(2) . 5_556 ?
O24 Cr9 K1 120.8(2) . . ?
O24 Cr9 O25 81.7(3) . . ?
O24 Cr9 O28 93.5(3) . . ?
O26 Cr9 K12 48.2(2) . 5_556 ?
O26 Cr9 K1 131.2(2) . . ?
O26 Cr9 O25 86.3(3) . . ?
O26 Cr9 O24 84.2(3) . . ?
O26 Cr9 O28 171.2(3) . . ?
O21 Cr9 K12 115.9(2) . 5_556 ?
O21 Cr9 K1 53.3(2) . . ?
O21 Cr9 O25 86.5(3) . . ?
O21 Cr9 O24 168.0(3) . . ?
O21 Cr9 O26 93.2(3) . . ?
O21 Cr9 O28 87.3(3) . . ?
O28 Cr9 K12 124.0(2) . 5_556 ?
O28 Cr9 K1 43.7(2) . . ?
O28 Cr9 O25 84.9(3) . . ?
O5 Cr10 O20 95.8(3) . . ?
O5 Cr10 O20 95.8(3) . 8_565 ?
O5 Cr10 O22 94.2(3) . . ?
O5 Cr10 O22 94.2(3) . 8_565 ?
O5 Cr10 O27 178.2(5) . . ?
O20 Cr10 O20 89.1(4) 8_565 . ?
O20 Cr10 O27 85.5(3) 8_565 . ?
O20 Cr10 O27 85.5(3) . . ?
O22 Cr10 O20 169.9(3) . 8_565 ?
O22 Cr10 O20 169.9(3) 8_565 . ?
O22 Cr10 O20 90.8(3) 8_565 8_565 ?
O22 Cr10 O20 90.8(3) . . ?
O22 Cr10 O22 87.6(4) 8_565 . ?
O22 Cr10 O27 84.5(3) 8_565 . ?
O22 Cr10 O27 84.5(3) . . ?
Cr9 K12 W2 113.36(7) 5_556 5 ?
O11 K12 W2 30.01(12) 5 5 ?
O11 K12 Cr9 90.35(14) 5 5_556 ?
O11 K12 O40 90.5(3) 5 6_556 ?
O7 K12 W2 126.32(19) 6_556 5 ?
O7 K12 Cr9 93.48(17) 6_556 5_556 ?
O7 K12 O11 151.9(2) 6_556 5 ?
O7 K12 O24 97.7(2) 6_556 5_556 ?
O7 K12 O36 141.5(3) 6_556 . ?
O7 K12 O40 62.2(3) 6_556 6_556 ?
O19 K12 W2 138.3(2) . 5 ?
O19 K12 Cr9 85.81(18) . 5_556 ?
O19 K12 O11 121.7(2) . 5 ?
O19 K12 O7 86.4(3) . 6_556 ?
O19 K12 O25 77.4(3) . 5_556 ?
O19 K12 O24 118.0(2) . 5_556 ?
O19 K12 O31 147.6(3) . 5 ?
O19 K12 O35 86.2(3) . 6_556 ?
O19 K12 O36 67.6(3) . . ?
O19 K12 O40 146.5(3) . 6_556 ?
O25 K12 W2 137.99(19) 5_556 5 ?
O25 K12 Cr9 32.96(16) 5_556 5_556 ?
O25 K12 O11 122.1(2) 5_556 5 ?
O25 K12 O7 61.4(2) 5_556 6_556 ?
O25 K12 O24 53.1(2) 5_556 5_556 ?
O25 K12 O31 134.2(3) 5_556 5 ?
O25 K12 O35 127.4(3) 5_556 6_556 ?
O25 K12 O36 132.7(3) 5_556 . ?
O25 K12 O40 77.4(3) 5_556 6_556 ?
O24 K12 W2 85.65(15) 5_556 5 ?
O24 K12 Cr9 32.37(14) 5_556 5_556 ?
O24 K12 O11 71.6(2) 5_556 5 ?
O24 K12 O40 60.1(3) 5_556 6_556 ?
O26 K12 W2 107.25(16) 5_556 5 ?
O26 K12 Cr9 31.66(15) 5_556 5_556 ?
O26 K12 O11 77.6(2) 5_556 5 ?
O26 K12 O7 117.9(2) 5_556 6_556 ?
O26 K12 O19 69.4(2) 5_556 . ?
O26 K12 O25 57.9(2) 5_556 5_556 ?
O26 K12 O24 54.2(2) 5_556 5_556 ?
O26 K12 O31 128.9(2) 5_556 5 ?
O26 K12 O35 153.8(3) 5_556 6_556 ?
O26 K12 O36 80.1(3) 5_556 . ?
O26 K12 O40 113.7(3) 5_556 6_556 ?
O31 K12 W2 24.41(15) 5 5 ?
O31 K12 Cr9 124.15(19) 5 5_556 ?
O31 K12 O11 53.9(2) 5 5 ?
O31 K12 O7 102.1(2) 5 6_556 ?
O31 K12 O24 92.0(2) 5 5_556 ?
O31 K12 O36 87.9(3) 5 . ?
O31 K12 O40 58.1(3) 5 6_556 ?
O35 K12 W2 84.3(2) 6_556 5 ?
O35 K12 Cr9 160.3(2) 6_556 5_556 ?
O35 K12 O11 109.1(2) 6_556 5 ?
O35 K12 O7 68.0(3) 6_556 6_556 ?
O35 K12 O24 151.9(3) 6_556 5_556 ?
O35 K12 O31 68.9(3) 6_556 5 ?
O35 K12 O36 81.8(3) 6_556 . ?
O35 K12 O40 91.9(4) 6_556 6_556 ?
O36 K12 W2 70.86(19) . 5 ?
O36 K12 Cr9 111.5(2) . 5_556 ?
O36 K12 O11 60.1(2) . 5 ?
O36 K12 O24 119.2(3) . 5_556 ?
O36 K12 O40 145.1(3) . 6_556 ?
O40 K12 W2 74.4(2) 6_556 5 ?
O40 K12 Cr9 84.9(3) 6_556 5_556 ?
W6 O6 W3 151.2(4) . . ?
W2 O9 W2 121.0(5) . 8_565 ?
W2 O11 K12 93.3(3) . 5 ?
W5 O11 W2 121.7(4) . . ?
W5 O11 K12 144.8(3) . 5 ?
W2 O8 W6 150.3(5) . . ?
W3 O2 W7 121.9(4) . . ?
W7 O3 W4 121.2(4) . . ?
W1 O4 W4 150.8(4) . . ?
W6 O7 K12 166.4(4) . 6_656 ?
W5 O12 W7 152.4(4) . . ?
W3 O10 W2 152.0(4) . . ?
W3 O1 W4 90.8(2) . . ?
W3 O1 W7 90.8(2) . . ?
W4 O1 W7 91.1(2) . . ?
Si8 O1 W3 125.7(4) . . ?
Si8 O1 W4 123.8(4) . . ?
Si8 O1 W7 124.3(4) . . ?
Cr9 O5 Cr9 118.4(5) . 8_565 ?
Cr10 O5 Cr9 120.8(2) . . ?
Cr10 O5 Cr9 120.8(2) . 8_565 ?
W7 O19 K12 159.1(4) . . ?
Cr9 K1 K12 154.59(9) . 6_656 ?
O14 K1 Cr9 102.26(16) . . ?
O14 K1 K12 86.39(16) . 6_656 ?
O14 K1 O25 133.5(2) . . ?
O14 K1 O21 91.2(2) . . ?
O14 K1 O40 86.7(3) . . ?
O25 K1 Cr9 31.25(13) . . ?
O25 K1 K12 134.72(17) . 6_656 ?
O21 K1 Cr9 30.07(14) . . ?
O21 K1 K12 175.29(17) . 6_656 ?
O21 K1 O25 49.2(2) . . ?
O21 K1 O40 124.1(3) . . ?
O28 K1 Cr9 29.02(16) . . ?
O28 K1 K12 129.88(18) . 6_656 ?
O28 K1 O14 88.5(2) . . ?
O28 K1 O25 50.6(2) . . ?
O28 K1 O21 54.0(2) . . ?
O28 K1 O33 96.9(2) . . ?
O28 K1 O40 174.8(3) . . ?
O31 K1 Cr9 125.89(19) 2 . ?
O31 K1 K12 44.09(18) 2 6_656 ?
O31 K1 O14 129.8(2) 2 . ?
O31 K1 O25 95.5(2) 2 . ?
O31 K1 O21 137.5(2) 2 . ?
O31 K1 O28 126.2(3) 2 . ?
O31 K1 O33 76.3(2) 2 . ?
O31 K1 O40 58.8(3) 2 . ?
O33 K1 Cr9 70.09(18) . . ?
O33 K1 K12 117.36(18) . 6_656 ?
O33 K1 O14 140.9(2) . . ?
O33 K1 O25 48.4(2) . . ?
O33 K1 O21 62.6(2) . . ?
O33 K1 O40 85.6(3) . . ?
O35 K1 Cr9 114.6(2) . . ?
O35 K1 K12 43.8(2) . 6_656 ?
O35 K1 O14 76.0(3) . . ?
O35 K1 O25 115.9(3) . . ?
O35 K1 O21 139.3(3) . . ?
O35 K1 O28 86.7(3) . . ?
O35 K1 O31 72.0(3) . 2 ?
O35 K1 O33 142.7(3) . . ?
O35 K1 O40 94.1(3) . . ?
O39 K1 Cr9 107.6(3) . . ?
O39 K1 K12 97.8(3) . 6_656 ?
O39 K1 O14 67.3(3) . . ?
O39 K1 O25 115.4(3) . . ?
O39 K1 O21 77.5(3) . . ?
O39 K1 O28 125.5(3) . . ?
O39 K1 O31 105.6(3) . 2 ?
O39 K1 O33 78.5(3) . . ?
O39 K1 O35 128.5(3) . . ?
O39 K1 O40 50.4(4) . . ?
O40 K1 Cr9 151.1(3) . . ?
O40 K1 K12 51.8(3) . 6_656 ?
O40 K1 O25 132.9(3) . . ?
W6 O13 W6 120.6(6) 8_565 . ?
W4 O18 W3 120.8(4) . . ?
W1 O14 K1 119.1(3) . . ?
W6 O14 W1 120.7(3) . . ?
W6 O14 K1 118.9(3) . . ?
W4 O17 W4 151.7(6) 8_565 . ?
C9 O20 Cr10 132.4(7) 8_565 . ?
Cr9 O25 K12 97.1(3) . 5_556 ?
Cr9 O25 K1 88.3(3) . . ?
K12 O25 K1 174.2(3) 5_556 . ?
Cr9 O24 K12 93.4(3) . 5_556 ?
C17 O24 Cr9 132.5(8) . . ?
C17 O24 K12 126.9(8) . 5_556 ?
C6 O22 Cr10 132.7(7) 8_565 . ?
Cr9 O26 K12 100.1(3) . 5_556 ?
C6 O26 Cr9 130.8(7) . . ?
C6 O26 K12 126.8(7) . 5_556 ?
Cr9 O21 K1 96.6(3) . . ?
C9 O21 Cr9 131.3(7) . . ?
C9 O21 K1 121.2(6) . . ?
Cr9 O28 K1 107.3(3) . . ?
C16 O28 Cr9 130.5(8) . . ?
C16 O28 K1 115.6(9) . . ?
W1 O29 W6 91.0(3) . . ?
W1 O29 W6 91.0(3) . 8_565 ?
W6 O29 W6 91.6(3) 8_565 . ?
Si8 O29 W1 123.8(5) . . ?
Si8 O29 W6 124.7(3) . 8_565 ?
Si8 O29 W6 124.7(3) . . ?
W2 O30 W2 91.4(3) . 8_565 ?
W2 O30 W5 91.0(3) . . ?
W2 O30 W5 91.0(3) 8_565 . ?
Si8 O30 W2 124.6(3) . . ?
Si8 O30 W2 124.6(3) . 8_565 ?
Si8 O30 W5 124.2(5) . . ?
W2 O31 K12 111.4(4) . 5 ?
W2 O31 K1 151.6(4) . 2_554 ?
K1 O31 K12 93.5(2) 2_554 5 ?
O22 C6 O26 126.5(10) 8_565 . ?
O22 C6 H6 116.7 8_565 . ?
O26 C6 H6 116.7 . . ?
O20 C9 O21 127.0(10) 8_565 . ?
O20 C9 H9 116.5 8_565 . ?
O21 C9 H9 116.5 . . ?
O28 C16 O28 128.8(15) 8_565 . ?
O28 C16 H16 115.6 8_565 . ?
O28 C16 H16 115.6 . . ?
O24 C17 O24 124.4(15) . 8_565 ?
O24 C17 H17 117.8 . . ?
O24 C17 H17 117.8 8_565 . ?
W7 O34 W7 152.2(7) 8_565 . ?
K1 O35 K12 94.7(3) . 6_656 ?
K12 O40 K1 76.3(4) 6_656 . ?

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
Cr9 O24 C17 O24 -12(3) . . . 8_565 ?
Cr9 O26 C6 O22 9.3(16) . . . 8_565 ?
Cr9 O21 C9 O20 -3.5(16) . . . 8_565 ?
Cr9 O28 C16 O28 10(3) . . . 8_565 ?
K12 W2 O31 K1 -149.9(12) 5 . . 2_554 ?
K12 O24 C17 O24 -154.6(10) 5_556 . . 8_565 ?
K12 O26 C6 O22 168.7(7) 5_556 . . 8_565 ?
O6 W6 O7 K12 -113(2) . . . 6_656 ?
O9 W2 O31 K12 -102.4(5) . . . 5 ?
O9 W2 O31 K1 107.7(10) . . . 2_554 ?
O11 W2 O31 K12 -13.0(4) . . . 5 ?
O11 W2 O31 K1 -162.8(9) . . . 2_554 ?
O8 W2 O31 K12 166.0(3) . . . 5 ?
O8 W2 O31 K1 16.1(10) . . . 2_554 ?
O8 W6 O7 K12 159(2) . . . 6_656 ?
O2 W7 O19 K12 2.5(14) . . . . ?
O3 W7 O19 K12 -86.5(13) . . . . ?
O12 W7 O19 K12 94.6(13) . . . . ?
O10 W2 O31 K12 77.5(4) . . . 5 ?
O10 W2 O31 K1 -72.4(10) . . . 2_554 ?
O1 Si8 O1 W3 179.68(9) 8_565 . . . ?
O1 Si8 O1 W4 -60.2(7) 8_565 . . . ?
O1 Si8 O1 W7 58.9(7) 8_565 . . . ?
O1 Si8 O29 W1 60.8(3) 8_565 . . . ?
O1 Si8 O29 W1 -60.8(3) . . . . ?
O1 Si8 O29 W6 -179.9(4) 8_565 . . . ?
O1 Si8 O29 W6 58.5(6) . . . . ?
O1 Si8 O29 W6 -58.5(6) 8_565 . . 8_565 ?
O1 Si8 O29 W6 179.9(4) . . . 8_565 ?
O1 Si8 O30 W2 -179.9(5) . . . 8_565 ?
O1 Si8 O30 W2 59.1(7) 8_565 . . 8_565 ?
O1 Si8 O30 W2 -59.1(7) . . . . ?
O1 Si8 O30 W2 179.9(5) 8_565 . . . ?
O1 Si8 O30 W5 60.5(3) . . . . ?
O1 Si8 O30 W5 -60.5(3) 8_565 . . . ?
K1 O21 C9 O20 -138.7(9) . . . 8_565 ?
K1 O28 C16 O28 157.7(14) . . . 8_565 ?
O13 W6 O7 K12 69(2) . . . 6_656 ?
O14 W6 O7 K12 -21(2) . . . 6_656 ?
O20 Cr10 O5 Cr9 134.4(5) 8_565 . . 8_565 ?
O20 Cr10 O5 Cr9 -44.7(6) 8_565 . . . ?
O20 Cr10 O5 Cr9 44.7(6) . . . 8_565 ?
O20 Cr10 O5 Cr9 -134.4(5) . . . . ?
O22 Cr10 O5 Cr9 134.4(5) . . . . ?
O22 Cr10 O5 Cr9 46.5(6) 8_565 . . . ?
O22 Cr10 O5 Cr9 -46.5(6) . . . 8_565 ?
O22 Cr10 O5 Cr9 -134.4(5) 8_565 . . 8_565 ?
O29 Si8 O1 W3 -59.3(6) . . . . ?
O29 Si8 O1 W4 60.9(5) . . . . ?
O29 Si8 O1 W7 179.9(4) . . . . ?
O29 Si8 O30 W2 60.4(5) . . . . ?
O29 Si8 O30 W2 -60.4(5) . . . 8_565 ?
O29 Si8 O30 W5 180.000(0) . . . . ?
O30 Si8 O1 W3 59.6(6) . . . . ?
O30 Si8 O1 W4 179.7(4) . . . . ?
O30 Si8 O1 W7 -61.2(6) . . . . ?
O30 Si8 O29 W1 180.0 . . . . ?
O30 Si8 O29 W6 60.7(4) . . . 8_565 ?
O30 Si8 O29 W6 -60.7(4) . . . . ?
O34 W7 O19 K12 -177.8(13) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.857 0.250 0.701 225 86 ' '
2 0.357 0.250 0.799 226 86 ' '
3 0.643 0.750 0.201 226 86 ' '
4 0.143 0.750 0.299 226 86 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 18.390
_oxdiff_exptl_absorpt_empirical_full_min 0.391
####################################################################### 
# 
# 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_cr-h-siw11ta_sq
_database_code_depnum_ccdc_archive 'CCDC 2128349'
loop_
_audit_author_name
_audit_author_address
'Zhewei Weng'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-04-01 deposited with the CCDC.	2022-04-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_cr-h-siw11ta_sq     
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       9.38 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT306_cr-h-siw11ta_sq     
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O39 Check
RESPONSE: O39 is assigned to an oxygen atom of a lattice water molecule.
;
_vrf_PLAT430_cr-h-siw11ta_sq     
;
PROBLEM: Short Inter D...A Contact  O38      ..O39      .       2.74 Ang.
RESPONSE: The O--O distance is reasonable for a relatively strong hydrogen bond.
;
# Added during the CSD deposition process: Friday 01 April 2022 01:05 PM
# end Validation Reply Form

_audit_creation_date             2022-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Cr3 K4 O66 Si Ta1 W11'
_chemical_formula_sum            'C6 H6 Cr3 K4 O66 Si Ta W11'
_chemical_formula_weight         3677.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C4H4Cr3K4O61SiW11Ta
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ta Ta -0.7052 6.5227 '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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   24.4565(4)
_cell_length_b                   16.0527(4)
_cell_length_c                   17.0555(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6695.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14901
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      30.4530
_cell_measurement_theta_min      2.4670
_shelx_estimated_absorpt_T_max   0.281
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    21.283
_exptl_absorpt_correction_T_max  0.01116
_exptl_absorpt_correction_T_min  0.00133
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    3.648
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6476
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1400
_diffrn_reflns_av_unetI/netI     0.0798
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41684
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.454
_diffrn_reflns_theta_min         2.388
_diffrn_ambient_temperature      153.15
_diffrn_detector                 'HPC area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'Rigaku HyPix-6000 area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  66.00   0.50    4.11    --  -14.60  45.00  60.00  340
  2  ω    -17.00   8.00   0.50    4.11    --  -14.60  45.00 120.00   50
  3  ω     15.00  40.00   0.50    4.11    --  -14.60  45.00 120.00   50
  4  ω     -2.00  41.00   0.50    4.11    --  -14.60  45.00   0.00   86
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0184713000
_diffrn_orient_matrix_UB_12      0.0326678000
_diffrn_orient_matrix_UB_13      0.0089919000
_diffrn_orient_matrix_UB_21      -0.0138117000
_diffrn_orient_matrix_UB_22      -0.0264301000
_diffrn_orient_matrix_UB_23      0.0268042000
_diffrn_orient_matrix_UB_31      0.0175866000
_diffrn_orient_matrix_UB_32      0.0136191000
_diffrn_orient_matrix_UB_33      0.0305135000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              'Ultrax 18'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7365
_reflns_number_total             9407
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (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 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         9.382
_refine_diff_density_min         -3.224
_refine_diff_density_rms         0.900
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         9407
_refine_ls_number_restraints     1644
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.1052
_refine_ls_restrained_S_all      0.990
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2644
_refine_ls_wR_factor_ref         0.2751
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{W1, Ta1}
{W2, Ta2}
{W3, Ta3}
{W4, Ta4}
{W5, Ta5}
{W6, Ta6}
{W7, Ta7}
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(W1) = Uanis(Ta1)
Uanis(W2) = Uanis(Ta2)
Uanis(W3) = Uanis(Ta3)
Uanis(W4) = Uanis(Ta4)
Uanis(W5) = Uanis(Ta5)
Uanis(W6) = Uanis(Ta6)
Uanis(W7) = Uanis(Ta7)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: W1(0.45833) W2(0.91667) W3(0.91667) W4(0.91667) W5(0.91667)
 W6(0.45833) W7(0.91667) Ta1(0.04167) Ta2(0.0833) Ta3(0.0833) Ta4(0.0833)
 Ta5(0.0833) Ta6(0.04167) Ta7(0.0833)
7.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C31(H31), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.37911(4) 0.250000 0.95742(5) 0.0336(2) Uani 0.9167 2 d S TU P . .
W2 W 0.33047(3) 0.14522(5) 0.61982(4) 0.0372(2) Uani 0.9167 1 d . U P . .
W3 W 0.49976(3) 0.13472(4) 0.88439(4) 0.0354(2) Uani 0.9167 1 d . U P . .
W4 W 0.42035(3) 0.03019(4) 0.75826(4) 0.0358(2) Uani 0.9167 1 d . U P . .
W5 W 0.29871(3) 0.14472(4) 0.83267(4) 0.0343(2) Uani 0.9167 1 d . U P . .
W6 W 0.43984(4) 0.250000 0.55264(5) 0.0377(2) Uani 0.9167 2 d S TU P . .
W7 W 0.52952(3) 0.13510(4) 0.69101(4) 0.0364(2) Uani 0.9167 1 d . U P . .
Ta1 Ta 0.37911(4) 0.250000 0.95742(5) 0.0336(2) Uani 0.0833 2 d S TU P . .
Ta2 Ta 0.33047(3) 0.14522(5) 0.61982(4) 0.0372(2) Uani 0.0833 1 d . U P . .
Ta3 Ta 0.49976(3) 0.13472(4) 0.88439(4) 0.0354(2) Uani 0.0833 1 d . U P . .
Ta4 Ta 0.42035(3) 0.03019(4) 0.75826(4) 0.0358(2) Uani 0.0833 1 d . U P . .
Ta5 Ta 0.29871(3) 0.14472(4) 0.83267(4) 0.0343(2) Uani 0.0833 1 d . U P . .
Ta6 Ta 0.43984(4) 0.250000 0.55264(5) 0.0377(2) Uani 0.0833 2 d S TU P . .
Ta7 Ta 0.52952(3) 0.13510(4) 0.69101(4) 0.0364(2) Uani 0.0833 1 d . U P . .
Si8 Si 0.4145(2) 0.250000 0.7575(3) 0.0290(11) Uani 1 2 d S TU P . .
Cr9 Cr 0.13632(11) -0.14773(17) 0.75116(16) 0.0356(5) Uani 1 1 d . U . . .
Cr10 Cr 0.02090(15) -0.250000 0.7261(2) 0.0353(7) Uani 1 2 d S TU P . .
O6 O 0.3800(7) 0.250000 1.0575(9) 0.035(3) Uani 1 2 d S TU P . .
O12 O 0.3855(5) 0.1664(8) 0.5379(7) 0.039(2) Uani 1 1 d . U . . .
O18 O 0.3594(5) 0.0697(8) 0.8166(7) 0.0383(18) Uani 1 1 d . U . . .
O24 O 0.0960(7) -0.250000 0.7438(9) 0.035(2) Uani 1 2 d S TU P . .
O30 O 0.1795(5) -0.1807(8) 0.8461(7) 0.0418(19) Uani 1 1 d . U . . .
O21 O 0.4632(5) 0.0343(8) 0.8529(7) 0.0397(19) Uani 1 1 d . U . . .
O1 O 0.5188(7) 0.250000 0.8848(10) 0.040(3) Uani 1 2 d S TU P . .
O19 O 0.3816(5) 0.0710(8) 0.6686(7) 0.0390(19) Uani 1 1 d . U . . .
O10 O 0.4841(5) 0.1703(8) 0.6046(7) 0.0389(19) Uani 1 1 d . U . . .
O23 O 0.0211(5) -0.1632(8) 0.6433(7) 0.040(2) Uani 1 1 d . U . . .
O9 O 0.4876(5) 0.0350(8) 0.7000(7) 0.0392(19) Uani 1 1 d . U . . .
O29 O 0.1800(5) -0.0412(8) 0.7644(8) 0.043(2) Uani 1 1 d . U . . .
O5 O 0.3241(5) 0.1675(8) 0.9371(7) 0.0371(19) Uani 1 1 d . U . . .
O2 O 0.5453(7) 0.250000 0.7046(10) 0.039(3) Uani 1 2 d S TU P . .
O7 O 0.5376(5) 0.0999(9) 0.9630(8) 0.045(2) Uani 1 1 d . U . . .
O22 O 0.4329(5) 0.1686(8) 0.9347(7) 0.0370(19) Uani 1 1 d . U . . .
O20 O 0.2957(5) 0.1501(8) 0.7210(7) 0.042(2) Uani 1 1 d . U . . .
O4 O 0.3641(6) 0.250000 0.8215(9) 0.033(2) Uani 1 2 d S TU P . .
O26 O 0.0854(5) -0.1018(8) 0.8290(8) 0.042(2) Uani 1 1 d . U . . .
O17 O 0.2587(7) 0.250000 0.8338(10) 0.038(2) Uani 1 2 d S TU P . .
O27 O 0.0991(5) -0.0921(8) 0.6631(8) 0.044(2) Uani 1 1 d . U . . .
O25 O 0.0058(4) -0.3350(8) 0.8058(7) 0.036(2) Uani 1 1 d . U . . .
O33 O 0.4072(5) -0.0735(9) 0.7537(8) 0.046(2) Uani 1 1 d . U . . .
O28 O 0.1949(5) -0.1813(8) 0.6757(8) 0.043(2) Uani 1 1 d . U . . .
O3 O 0.5858(5) 0.0982(9) 0.6441(9) 0.047(3) Uani 1 1 d . U . . .
O13 O 0.2962(7) 0.250000 0.5930(11) 0.043(3) Uani 1 2 d S TU P . .
O8 O 0.5500(5) 0.1179(8) 0.8002(7) 0.0393(19) Uani 1 1 d . U . . .
O16 O 0.4518(4) 0.3331(7) 0.7695(6) 0.0321(19) Uani 1 1 d . U . . .
O11 O 0.4700(8) 0.250000 0.4615(10) 0.044(3) Uani 1 2 d S TU P . .
O32 O 0.2478(5) 0.0773(9) 0.8546(8) 0.048(2) Uani 1 1 d . U . . .
O15 O 0.3871(7) 0.250000 0.6702(9) 0.036(2) Uani 1 2 d S TU P . .
O14 O 0.2898(6) 0.0759(9) 0.5712(8) 0.049(2) Uani 1 1 d . U . . .
O31 O -0.0619(7) -0.250000 0.7132(12) 0.049(4) Uani 1 2 d S TU P . .
K1 K 0.15990(17) -0.0161(3) 0.9271(2) 0.0457(8) Uani 1 1 d . U . . .
K2 K 0.20760(17) -0.0474(3) 0.5672(3) 0.0477(9) Uani 1 1 d . U . . .
O34 O 0.1600(5) 0.0821(9) 0.6669(9) 0.050(3) Uani 1 1 d . U . . .
C7 C 0.0376(7) -0.1187(11) 0.8446(11) 0.039(3) Uani 1 1 d . U . . .
H7 H 0.022981 -0.094289 0.890866 0.047 Uiso 1 1 calc R U . . .
C22 C 0.0555(7) -0.1077(12) 0.6271(10) 0.040(3) Uani 1 1 d . U . . .
H22 H 0.047728 -0.073915 0.582707 0.048 Uiso 1 1 calc R U . . .
O36 O 0.0574(7) 0.0042(11) 1.0185(8) 0.057(3) Uani 1 1 d . U . . .
O37 O 0.1946(7) 0.1213(10) 1.0256(9) 0.058(3) Uani 1 1 d . U . . .
O38 O 0.1254(6) 0.0084(10) 0.4755(9) 0.056(3) Uani 1 1 d . U . . .
C31 C 0.1882(13) -0.250000 0.8764(16) 0.047(5) Uani 1 2 d S TU P . .
H31 H 0.202911 -0.250001 0.927995 0.057 Uiso 1 2 calc R U P . .
C39 C 0.2086(9) -0.250000 0.6504(15) 0.037(4) Uani 1 2 d S TU P . .
H39 H 0.232478 -0.249999 0.606518 0.044 Uiso 1 2 calc R U P . .
O39 O 0.2854(7) -0.0975(12) 0.9269(12) 0.070(4) Uani 1 1 d . U . . .


_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 O6 1.708(15) . ?
W1 O5 1.920(13) . ?
W1 O5 1.920(13) 8_565 ?
W1 O22 1.895(12) 8_565 ?
W1 O22 1.895(12) . ?
W1 O4 2.347(15) . ?
W2 O12 1.969(12) . ?
W2 O19 1.917(12) . ?
W2 O20 1.926(13) . ?
W2 O13 1.933(8) . ?
W2 O15 2.342(11) . ?
W2 O14 1.707(13) . ?
W2 K1 3.892(4) 2_554 ?
W3 O21 1.919(13) . ?
W3 O1 1.908(4) . ?
W3 O7 1.723(13) . ?
W3 O22 1.925(11) . ?
W3 O8 1.909(12) . ?
W3 O16 2.342(11) 8_565 ?
W4 O18 1.902(12) . ?
W4 O21 1.926(12) . ?
W4 O19 1.915(12) . ?
W4 O9 1.923(12) . ?
W4 O33 1.697(14) . ?
W4 O16 2.333(11) 8_565 ?
W5 O18 1.930(12) . ?
W5 O5 1.922(12) . ?
W5 O20 1.908(13) . ?
W5 O4 2.335(11) . ?
W5 O17 1.953(8) . ?
W5 O32 1.692(13) . ?
W6 O12 1.905(12) . ?
W6 O12 1.905(12) 8_565 ?
W6 O10 1.895(13) . ?
W6 O10 1.895(13) 8_565 ?
W6 O11 1.720(16) . ?
W6 O15 2.384(16) . ?
W7 O10 1.930(12) . ?
W7 O9 1.913(12) . ?
W7 O2 1.899(4) . ?
W7 O3 1.698(12) . ?
W7 O8 1.949(12) . ?
W7 O16 2.381(11) 8_565 ?
Si8 O4 1.646(16) . ?
Si8 O16 1.629(12) 8_565 ?
Si8 O16 1.629(12) . ?
Si8 O15 1.633(17) . ?
Cr9 O24 1.919(9) . ?
Cr9 O30 2.004(13) . ?
Cr9 O29 2.029(13) . ?
Cr9 O26 1.963(13) . ?
Cr9 O27 1.970(13) . ?
Cr9 O28 1.999(13) . ?
Cr9 K1 3.716(5) . ?
Cr9 K2 3.934(5) . ?
Cr10 O24 1.862(16) . ?
Cr10 O23 1.984(13) . ?
Cr10 O23 1.984(13) 8 ?
Cr10 O25 1.960(12) . ?
Cr10 O25 1.960(12) 8 ?
Cr10 O31 2.037(18) . ?
O12 K1 3.260(13) 2_554 ?
O30 K1 3.020(14) . ?
O30 C31 1.246(17) . ?
O23 C22 1.26(2) . ?
O29 K1 2.847(14) . ?
O5 K2 3.039(13) 2 ?
O26 K1 2.831(13) . ?
O26 C7 1.23(2) . ?
O27 K2 3.198(14) . ?
O27 C22 1.26(2) . ?
O25 C7 1.26(2) 8 ?
O28 K2 2.852(14) . ?
O28 C39 1.231(17) . ?
O3 K1 2.851(13) 6_657 ?
O32 K1 2.898(14) . ?
O14 K1 2.911(14) 2_554 ?
O14 K2 2.822(14) . ?
K1 O36 2.970(16) . ?
K1 O37 2.899(16) . ?
K1 O39 3.336(18) . ?
K2 O34 2.926(16) . ?
K2 O37 2.762(17) 2_554 ?
K2 O38 2.700(15) . ?
K2 O39 3.34(2) 2_554 ?
C7 H7 0.9500 . ?
C22 H22 0.9500 . ?
C31 H31 0.9500 . ?
C39 H39 0.9500 . ?

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
O6 W1 O5 100.9(5) . 8_565 ?
O6 W1 O5 100.9(5) . . ?
O6 W1 O22 101.3(5) . . ?
O6 W1 O22 101.3(5) . 8_565 ?
O6 W1 O4 171.7(7) . . ?
O5 W1 O5 87.3(7) . 8_565 ?
O5 W1 O4 73.3(4) . . ?
O5 W1 O4 73.3(4) 8_565 . ?
O22 W1 O5 88.5(5) 8_565 8_565 ?
O22 W1 O5 157.8(5) . 8_565 ?
O22 W1 O5 88.5(5) . . ?
O22 W1 O5 157.8(5) 8_565 . ?
O22 W1 O22 87.2(7) 8_565 . ?
O22 W1 O4 84.7(4) 8_565 . ?
O22 W1 O4 84.7(4) . . ?
O12 W2 O15 74.4(5) . . ?
O12 W2 K1 56.8(4) . 2_554 ?
O19 W2 O12 88.2(5) . . ?
O19 W2 O20 85.7(5) . . ?
O19 W2 O13 157.7(6) . . ?
O19 W2 O15 84.3(5) . . ?
O19 W2 K1 89.8(4) . 2_554 ?
O20 W2 O12 158.5(5) . . ?
O20 W2 O13 89.1(7) . . ?
O20 W2 O15 84.5(5) . . ?
O20 W2 K1 143.6(4) . 2_554 ?
O13 W2 O12 88.7(7) . . ?
O13 W2 O15 73.6(5) . . ?
O13 W2 K1 106.9(5) . 2_554 ?
O15 W2 K1 131.0(4) . 2_554 ?
O14 W2 O12 99.6(6) . . ?
O14 W2 O19 100.7(6) . . ?
O14 W2 O20 101.8(6) . . ?
O14 W2 O13 101.5(7) . . ?
O14 W2 O15 172.2(6) . . ?
O14 W2 K1 43.8(5) . 2_554 ?
O21 W3 O22 88.1(5) . . ?
O21 W3 O16 73.6(5) . 8_565 ?
O1 W3 O21 158.2(6) . . ?
O1 W3 O22 86.1(6) . . ?
O1 W3 O8 89.0(6) . . ?
O1 W3 O16 84.9(6) . 8_565 ?
O7 W3 O21 101.3(6) . . ?
O7 W3 O1 100.4(7) . . ?
O7 W3 O22 101.6(6) . . ?
O7 W3 O8 101.1(6) . . ?
O7 W3 O16 172.8(5) . 8_565 ?
O22 W3 O16 83.4(4) . 8_565 ?
O8 W3 O21 88.3(5) . . ?
O8 W3 O22 157.3(5) . . ?
O8 W3 O16 74.0(4) . 8_565 ?
O18 W4 O21 88.7(5) . . ?
O18 W4 O19 85.2(5) . . ?
O18 W4 O9 158.1(5) . . ?
O18 W4 O16 84.3(5) . 8_565 ?
O21 W4 O16 73.7(5) . 8_565 ?
O19 W4 O21 158.0(5) . . ?
O19 W4 O9 89.8(5) . . ?
O19 W4 O16 84.6(5) . 8_565 ?
O9 W4 O21 88.1(5) . . ?
O9 W4 O16 73.9(5) . 8_565 ?
O33 W4 O18 101.7(6) . . ?
O33 W4 O21 100.1(6) . . ?
O33 W4 O19 101.9(6) . . ?
O33 W4 O9 100.2(6) . . ?
O33 W4 O16 171.4(5) . 8_565 ?
O18 W5 O4 85.0(5) . . ?
O18 W5 O17 157.8(6) . . ?
O5 W5 O18 90.1(5) . . ?
O5 W5 O4 73.6(5) . . ?
O5 W5 O17 89.3(6) . . ?
O20 W5 O18 85.2(5) . . ?
O20 W5 O5 158.3(5) . . ?
O20 W5 O4 85.0(5) . . ?
O20 W5 O17 87.2(6) . . ?
O17 W5 O4 73.6(5) . . ?
O32 W5 O18 101.4(6) . . ?
O32 W5 O5 98.9(6) . . ?
O32 W5 O20 102.8(6) . . ?
O32 W5 O4 170.2(6) . . ?
O32 W5 O17 100.6(7) . . ?
O12 W6 O12 89.5(8) . 8_565 ?
O12 W6 O15 74.5(4) . . ?
O12 W6 O15 74.5(4) 8_565 . ?
O10 W6 O12 159.2(5) . 8_565 ?
O10 W6 O12 159.2(5) 8_565 . ?
O10 W6 O12 89.1(5) 8_565 8_565 ?
O10 W6 O12 89.1(5) . . ?
O10 W6 O10 84.8(8) . 8_565 ?
O10 W6 O15 85.2(5) . . ?
O10 W6 O15 85.2(5) 8_565 . ?
O11 W6 O12 100.4(6) . 8_565 ?
O11 W6 O12 100.4(6) . . ?
O11 W6 O10 100.2(6) . 8_565 ?
O11 W6 O10 100.2(6) . . ?
O11 W6 O15 172.6(8) . . ?
O10 W7 O8 156.9(5) . . ?
O10 W7 O16 84.7(4) . 8_565 ?
O9 W7 O10 90.0(5) . . ?
O9 W7 O8 86.7(5) . . ?
O9 W7 O16 73.0(4) . 8_565 ?
O2 W7 O10 85.7(7) . . ?
O2 W7 O9 156.3(6) . . ?
O2 W7 O8 88.2(7) . . ?
O2 W7 O16 83.4(6) . 8_565 ?
O3 W7 O10 102.1(6) . . ?
O3 W7 O9 100.3(6) . . ?
O3 W7 O2 103.4(7) . . ?
O3 W7 O8 101.1(6) . . ?
O3 W7 O16 170.6(6) . 8_565 ?
O8 W7 O16 72.5(4) . 8_565 ?
O16 Si8 O4 109.6(5) 8_565 . ?
O16 Si8 O4 109.6(5) . . ?
O16 Si8 O16 110.0(8) 8_565 . ?
O16 Si8 O15 110.1(5) . . ?
O16 Si8 O15 110.1(5) 8_565 . ?
O15 Si8 O4 107.3(8) . . ?
O24 Cr9 O30 95.6(6) . . ?
O24 Cr9 O29 177.2(6) . . ?
O24 Cr9 O26 92.3(6) . . ?
O24 Cr9 O27 95.8(6) . . ?
O24 Cr9 O28 95.5(6) . . ?
O24 Cr9 K1 128.2(5) . . ?
O24 Cr9 K2 121.7(5) . . ?
O30 Cr9 O29 81.6(6) . . ?
O30 Cr9 K1 54.2(4) . . ?
O30 Cr9 K2 121.2(4) . . ?
O29 Cr9 K1 49.4(4) . . ?
O29 Cr9 K2 60.7(4) . . ?
O26 Cr9 O30 83.5(5) . . ?
O26 Cr9 O29 86.7(5) . . ?
O26 Cr9 O27 93.0(6) . . ?
O26 Cr9 O28 172.1(5) . . ?
O26 Cr9 K1 48.6(4) . . ?
O26 Cr9 K2 131.8(4) . . ?
O27 Cr9 O30 168.2(6) . . ?
O27 Cr9 O29 86.9(6) . . ?
O27 Cr9 O28 87.8(6) . . ?
O27 Cr9 K1 115.4(4) . . ?
O27 Cr9 K2 53.9(4) . . ?
O28 Cr9 O30 94.1(5) . . ?
O28 Cr9 O29 85.5(5) . . ?
O28 Cr9 K1 124.2(4) . . ?
O28 Cr9 K2 43.9(4) . . ?
K1 Cr9 K2 110.04(11) . . ?
O24 Cr10 O23 96.5(5) . . ?
O24 Cr10 O23 96.5(5) . 8 ?
O24 Cr10 O25 94.2(5) . . ?
O24 Cr10 O25 94.2(5) . 8 ?
O24 Cr10 O31 176.9(8) . . ?
O23 Cr10 O23 89.3(8) 8 . ?
O23 Cr10 O31 85.7(5) . . ?
O23 Cr10 O31 85.7(6) 8 . ?
O25 Cr10 O23 169.3(5) . . ?
O25 Cr10 O23 169.3(5) 8 8 ?
O25 Cr10 O23 90.3(5) . 8 ?
O25 Cr10 O23 90.3(5) 8 . ?
O25 Cr10 O25 88.2(7) . 8 ?
O25 Cr10 O31 83.6(5) 8 . ?
O25 Cr10 O31 83.6(5) . . ?
W2 O12 K1 92.9(4) . 2_554 ?
W6 O12 W2 120.3(6) . . ?
W6 O12 K1 146.6(5) . 2_554 ?
W4 O18 W5 152.3(7) . . ?
Cr9 O24 Cr9 117.6(8) . 8 ?
Cr10 O24 Cr9 121.2(4) . . ?
Cr10 O24 Cr9 121.2(4) . 8 ?
Cr9 O30 K1 93.2(5) . . ?
C31 O30 Cr9 131.4(14) . . ?
C31 O30 K1 128.2(14) . . ?
W3 O21 W4 121.1(6) . . ?
W3 O1 W3 151.8(10) 8_565 . ?
W4 O19 W2 151.9(7) . . ?
W6 O10 W7 152.1(7) . . ?
C22 O23 Cr10 131.0(12) . . ?
W7 O9 W4 122.2(6) . . ?
Cr9 O29 K1 97.9(5) . . ?
W1 O5 W5 121.6(6) . . ?
W1 O5 K2 119.0(5) . 2 ?
W5 O5 K2 118.3(5) . 2 ?
W7 O2 W7 152.5(10) 8_565 . ?
W1 O22 W3 151.1(7) . . ?
W5 O20 W2 151.1(7) . . ?
W5 O4 W1 91.5(5) . . ?
W5 O4 W1 91.5(5) 8_565 . ?
W5 O4 W5 92.8(5) . 8_565 ?
Si8 O4 W1 122.5(8) . . ?
Si8 O4 W5 124.5(5) . 8_565 ?
Si8 O4 W5 124.5(5) . . ?
Cr9 O26 K1 100.0(5) . . ?
C7 O26 Cr9 131.8(12) . . ?
C7 O26 K1 126.2(12) . . ?
W5 O17 W5 119.9(8) 8_565 . ?
Cr9 O27 K2 96.2(5) . . ?
C22 O27 Cr9 132.4(12) . . ?
C22 O27 K2 119.9(11) . . ?
C7 O25 Cr10 131.1(11) 8 . ?
Cr9 O28 K2 107.0(5) . . ?
C39 O28 Cr9 131.4(13) . . ?
C39 O28 K2 114.7(13) . . ?
W7 O3 K1 160.1(7) . 6_657 ?
W2 O13 W2 120.9(8) 8_565 . ?
W3 O8 W7 122.2(6) . . ?
W3 O16 W7 91.3(4) 8_565 8_565 ?
W4 O16 W3 91.5(4) 8_565 8_565 ?
W4 O16 W7 90.9(4) 8_565 8_565 ?
Si8 O16 W3 124.5(6) . 8_565 ?
Si8 O16 W4 125.2(6) . 8_565 ?
Si8 O16 W7 123.5(6) . 8_565 ?
W5 O32 K1 166.2(8) . . ?
W2 O15 W2 91.8(6) . 8_565 ?
W2 O15 W6 90.7(5) 8_565 . ?
W2 O15 W6 90.7(5) . . ?
Si8 O15 W2 125.2(5) . 8_565 ?
Si8 O15 W2 125.2(5) . . ?
Si8 O15 W6 123.0(8) . . ?
W2 O14 K1 112.2(6) . 2_554 ?
W2 O14 K2 152.1(7) . . ?
K2 O14 K1 92.8(4) . 2_554 ?
Cr9 K1 W2 112.87(12) . 2 ?
O12 K1 W2 30.3(2) 2 2 ?
O12 K1 Cr9 89.7(2) 2 . ?
O12 K1 O39 91.4(4) 2 . ?
O30 K1 W2 84.9(3) . 2 ?
O30 K1 Cr9 32.6(2) . . ?
O30 K1 O12 70.9(3) . 2 ?
O30 K1 O39 60.7(4) . . ?
O29 K1 W2 137.5(3) . 2 ?
O29 K1 Cr9 32.7(3) . . ?
O29 K1 O12 121.3(4) . 2 ?
O29 K1 O30 53.3(4) . . ?
O29 K1 O3 77.6(4) . 6_557 ?
O29 K1 O32 61.9(4) . . ?
O29 K1 O14 134.7(4) . 2 ?
O29 K1 O36 132.3(4) . . ?
O29 K1 O37 128.5(5) . . ?
O29 K1 O39 77.6(5) . . ?
O26 K1 W2 106.2(3) . 2 ?
O26 K1 Cr9 31.4(3) . . ?
O26 K1 O12 76.3(3) . 2 ?
O26 K1 O30 53.6(4) . . ?
O26 K1 O29 57.7(4) . . ?
O26 K1 O3 69.6(4) . 6_557 ?
O26 K1 O32 118.4(4) . . ?
O26 K1 O14 127.7(4) . 2 ?
O26 K1 O36 79.7(4) . . ?
O26 K1 O37 154.2(4) . . ?
O26 K1 O39 113.6(4) . . ?
O3 K1 W2 137.8(3) 6_557 2 ?
O3 K1 Cr9 85.6(3) 6_557 . ?
O3 K1 O12 120.4(4) 6_557 2 ?
O3 K1 O30 117.9(4) 6_557 . ?
O3 K1 O32 87.5(4) 6_557 . ?
O3 K1 O14 147.2(5) 6_557 2 ?
O3 K1 O36 67.4(4) 6_557 . ?
O3 K1 O37 86.8(4) 6_557 . ?
O3 K1 O39 146.8(5) 6_557 . ?
O32 K1 W2 126.2(3) . 2 ?
O32 K1 Cr9 93.7(3) . . ?
O32 K1 O12 152.0(4) . 2 ?
O32 K1 O30 98.0(4) . . ?
O32 K1 O14 102.6(4) . 2 ?
O32 K1 O36 142.5(5) . . ?
O32 K1 O37 68.7(5) . . ?
O32 K1 O39 61.3(5) . . ?
O14 K1 W2 23.9(3) 2 2 ?
O14 K1 Cr9 124.1(3) 2 . ?
O14 K1 O12 53.9(3) 2 2 ?
O14 K1 O30 91.8(4) 2 . ?
O14 K1 O36 87.1(4) 2 . ?
O14 K1 O39 58.9(5) 2 . ?
O36 K1 W2 70.5(3) . 2 ?
O36 K1 Cr9 110.8(3) . . ?
O36 K1 O12 59.3(4) . 2 ?
O36 K1 O30 118.1(4) . . ?
O36 K1 O39 145.1(5) . . ?
O37 K1 W2 84.2(3) . 2 ?
O37 K1 Cr9 161.1(4) . . ?
O37 K1 O12 109.1(4) . 2 ?
O37 K1 O30 152.1(4) . . ?
O37 K1 O14 68.8(4) . 2 ?
O37 K1 O36 81.9(5) . . ?
O37 K1 O39 91.7(5) . . ?
O39 K1 W2 74.7(4) . 2 ?
O39 K1 Cr9 85.4(3) . . ?
Cr9 K2 K1 154.83(14) . 2_554 ?
O5 K2 Cr9 102.1(3) 2_554 . ?
O5 K2 O27 91.1(3) 2_554 . ?
O5 K2 K1 86.3(3) 2_554 2_554 ?
O5 K2 O39 86.1(4) 2_554 2_554 ?
O27 K2 Cr9 29.9(2) . . ?
O27 K2 K1 175.2(3) . 2_554 ?
O27 K2 O39 124.4(4) . 2_554 ?
O28 K2 Cr9 29.1(3) . . ?
O28 K2 O5 88.2(4) . 2_554 ?
O28 K2 O27 53.8(4) . . ?
O28 K2 K1 130.0(3) . 2_554 ?
O28 K2 O34 96.6(4) . . ?
O28 K2 O39 173.9(5) . 2_554 ?
O14 K2 Cr9 125.7(3) . . ?
O14 K2 O5 130.1(4) . 2_554 ?
O14 K2 O27 137.4(4) . . ?
O14 K2 O28 126.2(4) . . ?
O14 K2 K1 44.4(3) . 2_554 ?
O14 K2 O34 76.7(4) . . ?
O14 K2 O39 59.5(4) . 2_554 ?
O34 K2 Cr9 69.6(3) . . ?
O34 K2 O5 140.6(4) . 2_554 ?
O34 K2 O27 62.1(4) . . ?
O34 K2 K1 118.0(3) . 2_554 ?
O34 K2 O39 86.7(5) . 2_554 ?
O37 K2 Cr9 114.4(3) 2_554 . ?
O37 K2 O5 76.2(4) 2_554 2_554 ?
O37 K2 O27 138.9(4) 2_554 . ?
O37 K2 O28 86.4(4) 2_554 . ?
O37 K2 O14 72.0(5) 2_554 . ?
O37 K2 K1 44.1(3) 2_554 2_554 ?
O37 K2 O34 143.0(5) 2_554 . ?
O37 K2 O39 94.1(4) 2_554 2_554 ?
O38 K2 Cr9 105.5(4) . . ?
O38 K2 O5 66.3(4) . 2_554 ?
O38 K2 O27 75.7(4) . . ?
O38 K2 O28 123.0(5) . . ?
O38 K2 O14 108.2(5) . . ?
O38 K2 K1 99.6(4) . 2_554 ?
O38 K2 O34 78.7(5) . . ?
O38 K2 O37 129.7(5) . 2_554 ?
O38 K2 O39 52.6(5) . 2_554 ?
O39 K2 Cr9 151.5(3) 2_554 . ?
O39 K2 K1 51.5(3) 2_554 2_554 ?
O26 C7 O25 126.9(17) . 8 ?
O26 C7 H7 116.5 . . ?
O25 C7 H7 116.5 8 . ?
O23 C22 H22 116.5 . . ?
O27 C22 O23 127.0(17) . . ?
O27 C22 H22 116.5 . . ?
K2 O37 K1 94.3(5) 2 . ?
O30 C31 O30 127(2) 8 . ?
O30 C31 H31 116.7 . . ?
O30 C31 H31 116.7 8 . ?
O28 C39 O28 127(2) 8 . ?
O28 C39 H39 116.3 . . ?
O28 C39 H39 116.3 8 . ?
K1 O39 K2 76.9(4) . 2 ?

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
Cr9 O30 C31 O30 14(5) . . . 8 ?
Cr9 O26 C7 O25 -10(3) . . . 8 ?
Cr9 O27 C22 O23 6(3) . . . . ?
Cr9 O28 C39 O28 -13(4) . . . 8 ?
Cr10 O23 C22 O27 -3(3) . . . . ?
O6 W1 O22 W3 -123.9(14) . . . . ?
O12 W2 O14 K1 11.7(7) . . . 2_554 ?
O12 W2 O14 K2 164.2(16) . . . . ?
O12 W6 O10 W7 -131.2(14) . . . . ?
O12 W6 O10 W7 -45(2) 8_565 . . . ?
O18 W5 O32 K1 120(3) . . . . ?
O19 W2 O14 K1 -78.3(7) . . . 2_554 ?
O19 W2 O14 K2 74.2(17) . . . . ?
O10 W6 O10 W7 28.9(17) 8_565 . . . ?
O10 W7 O2 W7 21(2) . . . 8_565 ?
O10 W7 O3 K1 -96(2) . . . 6_657 ?
O23 Cr10 O24 Cr9 133.7(9) 8 . . . ?
O23 Cr10 O24 Cr9 -43.8(10) 8 . . 8 ?
O23 Cr10 O24 Cr9 -133.7(9) . . . 8 ?
O23 Cr10 O24 Cr9 43.8(10) . . . . ?
O9 W7 O2 W7 -59(3) . . . 8_565 ?
O9 W7 O3 K1 -3(2) . . . 6_657 ?
O5 W1 O22 W3 135.3(14) . . . . ?
O5 W1 O22 W3 56(2) 8_565 . . . ?
O5 W5 O32 K1 28(3) . . . . ?
O2 W7 O3 K1 176(2) . . . 6_657 ?
O22 W1 O22 W3 -23.0(17) 8_565 . . . ?
O20 W2 O14 K1 -166.1(6) . . . 2_554 ?
O20 W2 O14 K2 -13.5(18) . . . . ?
O20 W5 O32 K1 -153(3) . . . . ?
O4 W1 O22 W3 61.9(14) . . . . ?
O4 Si8 O16 W3 61.6(9) . . . 8_565 ?
O4 Si8 O16 W4 -60.0(9) . . . 8_565 ?
O4 Si8 O16 W7 -179.2(7) . . . 8_565 ?
O4 Si8 O15 W2 61.6(8) . . . 8_565 ?
O4 Si8 O15 W2 -61.6(8) . . . . ?
O4 Si8 O15 W6 180.000(1) . . . . ?
O17 W5 O32 K1 -63(3) . . . . ?
O25 Cr10 O24 Cr9 -47.0(10) 8 . . . ?
O25 Cr10 O24 Cr9 -135.5(9) . . . . ?
O25 Cr10 O24 Cr9 135.5(9) 8 . . 8 ?
O25 Cr10 O24 Cr9 47.0(10) . . . 8 ?
O3 W7 O2 W7 122(2) . . . 8_565 ?
O13 W2 O14 K1 102.4(8) . . . 2_554 ?
O13 W2 O14 K2 -105.1(17) . . . . ?
O8 W7 O2 W7 -137(2) . . . 8_565 ?
O8 W7 O3 K1 85(2) . . . 6_657 ?
O16 W7 O2 W7 -64(2) 8_565 . . 8_565 ?
O16 Si8 O4 W1 60.4(5) 8_565 . . . ?
O16 Si8 O4 W1 -60.4(5) . . . . ?
O16 Si8 O4 W5 178.9(7) 8_565 . . 8_565 ?
O16 Si8 O4 W5 -58.1(11) 8_565 . . . ?
O16 Si8 O4 W5 58.1(11) . . . 8_565 ?
O16 Si8 O4 W5 -178.9(7) . . . . ?
O16 Si8 O16 W3 -59.0(10) 8_565 . . 8_565 ?
O16 Si8 O16 W4 179.44(16) 8_565 . . 8_565 ?
O16 Si8 O16 W7 60.2(10) 8_565 . . 8_565 ?
O16 Si8 O15 W2 179.2(7) . . . . ?
O16 Si8 O15 W2 -179.2(7) 8_565 . . 8_565 ?
O16 Si8 O15 W2 -57.7(11) . . . 8_565 ?
O16 Si8 O15 W2 57.7(11) 8_565 . . . ?
O16 Si8 O15 W6 60.7(5) . . . . ?
O16 Si8 O15 W6 -60.7(5) 8_565 . . . ?
O11 W6 O10 W7 128.4(14) . . . . ?
O15 W6 O10 W7 -56.7(14) . . . . ?
O15 Si8 O4 W1 180.000(1) . . . . ?
O15 Si8 O4 W5 61.5(7) . . . . ?
O15 Si8 O4 W5 -61.5(7) . . . 8_565 ?
O15 Si8 O16 W3 179.4(7) . . . 8_565 ?
O15 Si8 O16 W4 57.9(9) . . . 8_565 ?
O15 Si8 O16 W7 -61.4(9) . . . 8_565 ?
K1 W2 O14 K2 153(2) 2_554 . . . ?
K1 O30 C31 O30 155.9(19) . . . 8 ?
K1 O26 C7 O25 -171.1(13) . . . 8 ?
K2 O27 C22 O23 139.6(15) . . . . ?
K2 O28 C39 O28 -159.9(19) . . . 8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.643 0.250 0.196 233 83 ' '
2 0.143 0.250 0.304 233 83 ' '
3 0.857 0.750 0.696 233 82 ' '
4 0.357 0.750 0.804 233 82 ' '

_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 5.474
_oxdiff_exptl_absorpt_empirical_full_min 0.217
