# Electronic Supplementary Material (ESI) for ChemComm.
# 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_182_sq
_database_code_depnum_ccdc_archive 'CCDC 2153710'
loop_
_audit_author_name
_audit_author_address
'Zhewei Weng'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_exp_182_sq          
;
PROBLEM: Check Calcd Resid. Dens.  1.75Ang From O41            -4.15 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT971_exp_182_sq          
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From W6              3.16 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_2        
;
PROBLEM: Check Calcd Resid. Dens.  1.28Ang From O44            -3.34 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_3        
;
PROBLEM: Check Calcd Resid. Dens.  1.31Ang From V6             -3.24 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_4        
;
PROBLEM: Check Calcd Resid. Dens.  1.14Ang From O44            -3.02 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_5        
;
PROBLEM: Check Calcd Resid. Dens.  2.25Ang From O2             -3.01 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_6        
;
PROBLEM: Check Calcd Resid. Dens.  1.14Ang From O34            -2.87 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_7        
;
PROBLEM: Check Calcd Resid. Dens.  1.34Ang From O30            -2.82 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_8        
;
PROBLEM: Check Calcd Resid. Dens.  2.36Ang From O42            -2.79 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_9        
;
PROBLEM: Check Calcd Resid. Dens.  1.57Ang From O45            -2.54 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT972_exp_182_sq_10       
;
PROBLEM: Check Calcd Resid. Dens.  1.25Ang From O6             -2.51 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT975_exp_182_sq          
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From O21     .       1.98 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT975_exp_182_sq_2        
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From O19     .       1.95 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
_vrf_PLAT975_exp_182_sq_3        
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From O38     .       1.83 eA-3
RESPONSE: It is caused by Fourier series truncation errors of adjacent heavy atoms.
;
# Added during the CSD deposition process: Monday 29 August 2022 12:05 PM
# end Validation Reply Form

_audit_creation_date             2022-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'O40 P V3 W9, Al13 O40, 24[H2O]'
_chemical_formula_sum            'Al13 H48 O104 P V3 W9'
_chemical_formula_weight         3901.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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                   27.8523(4)
_cell_length_b                   13.8253(2)
_cell_length_c                   25.2206(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9711.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29669
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      30.3510
_cell_measurement_theta_min      2.3050
_shelx_estimated_absorpt_T_max   0.402
_shelx_estimated_absorpt_T_min   0.285
_exptl_absorpt_coefficient_mu    11.154
_exptl_absorpt_correction_T_max  0.02784
_exptl_absorpt_correction_T_min  0.00867
_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 orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7196
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            63808
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.449
_diffrn_reflns_theta_min         2.179
_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 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00 -35.00   0.50   36.44    --    5.00  45.00   0.00   52
  2  ω      0.00  38.00   0.50   36.44    --  -14.60  45.00  60.00   76
  3  ω    -90.00 -43.00   0.50   36.44    --  -14.60  45.00 150.00   94
  4  ω     44.00  70.00   0.50   36.44    --  -14.60  45.00 150.00   52
  5  ω   -104.00  26.00   0.50   36.44    --  -14.60  45.00  30.00  260
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC HyPix-6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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                11985
_reflns_number_total             13610
_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         2.621
_refine_diff_density_min         -3.527
_refine_diff_density_rms         0.390
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         13610
_refine_ls_number_restraints     2031
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0860
_refine_ls_restrained_S_all      1.094
_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)+(0.0395P)²+578.6611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.1991
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Shared sites
{W1, V1}
{W2, V2}
{W3, V3}
{W4, V4}
{W5, V5}
{W6, V6}
{W7, V7}
2. Restrained distances
 W6-O26 \\sim W6-O25
 with sigma of 0.02
 V6-O26 \\sim V6-O25
 with sigma of 0.02
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(V1)
Uanis(W2) = Uanis(V2)
Uanis(W3) = Uanis(V3)
Uanis(W4) = Uanis(V4)
Uanis(W5) = Uanis(V5)
Uanis(W6) = Uanis(V6)
Uanis(W7) = Uanis(V7)
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
 1*[Sof(W1)+Sof(V1)]+1*[Sof(W2)+Sof(V2)]+1*[Sof(W3)+Sof(V3)]+0.5*[Sof(W4)+
 Sof(V4)]+1*[Sof(W5)+Sof(V5)]+0.5*[Sof(W6)+Sof(V6)]+1*[Sof(W7)+Sof(V7)]=4.5
 with esd of 0.0001
 Sof(V1)=1-FVAR(1)
 Sof(W1)=FVAR(1)
 Sof(V2)=1-FVAR(2)
 Sof(W2)=FVAR(2)
 Sof(V3)=1-FVAR(3)
 Sof(W3)=FVAR(3)
 Sof(V4)=0.5*(1-FVAR(5))
 Sof(W4)=0.5*FVAR(5)
 Sof(V5)=1-FVAR(5)
 Sof(W5)=FVAR(5)
 Sof(V6)=0.5*(1-FVAR(7))
 Sof(W6)=0.5*FVAR(7)
 Sof(V7)=1-FVAR(7)
 Sof(W7)=FVAR(7)
 Sof(O25)=0.5*(1-FVAR(9))
 Sof(O26)=0.5*FVAR(9)
;
_atom_sites_solution_hydrogens   .
_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 0.79232(2) 0.38369(5) 0.71741(3) 0.0339(2) Uani 0.840(3) 1 d . U P . .
W2 W 0.67946(2) 0.38301(5) 0.76724(3) 0.02890(18) Uani 0.852(3) 1 d . U P . .
W3 W 0.76698(3) 0.50574(6) 0.83018(4) 0.0389(3) Uani 0.638(3) 1 d . U P . .
W4 W 0.65206(3) 0.250000 0.89047(4) 0.0366(3) Uani 0.840(5) 2 d S TU P . .
W5 W 0.73997(3) 0.37223(8) 0.95374(3) 0.0410(3) Uani 0.697(3) 1 d . U P . .
W6 W 0.88816(3) 0.250000 0.78700(4) 0.0292(3) Uani 0.824(4) 2 d DS TU P . .
W7 W 0.86231(3) 0.37194(6) 0.89993(3) 0.0272(2) Uani 0.641(3) 1 d . U P . .
V1 V 0.79232(2) 0.38369(5) 0.71741(3) 0.0339(2) Uani 0.160(3) 1 d . U P . .
V2 V 0.67946(2) 0.38301(5) 0.76724(3) 0.02890(18) Uani 0.148(3) 1 d . U P . .
V3 V 0.76698(3) 0.50574(6) 0.83018(4) 0.0389(3) Uani 0.362(3) 1 d . U P . .
V4 V 0.65206(3) 0.250000 0.89047(4) 0.0366(3) Uani 0.160(5) 2 d S TU P . .
V5 V 0.73997(3) 0.37223(8) 0.95374(3) 0.0410(3) Uani 0.303(3) 1 d . U P . .
V6 V 0.88816(3) 0.250000 0.78700(4) 0.0292(3) Uani 0.176(4) 2 d DS TU P . .
V7 V 0.86231(3) 0.37194(6) 0.89993(3) 0.0272(2) Uani 0.359(3) 1 d . U P . .
P1 P 0.76859(14) 0.250000 0.83542(16) 0.0143(7) Uani 1 2 d S TU P . .
Al1 Al 0.4871(2) 0.750000 0.7305(2) 0.0266(11) Uani 1 2 d S TU P . .
Al2 Al 0.56998(15) 0.6462(3) 0.76824(17) 0.0265(8) Uani 1 1 d . U . . .
Al3 Al 0.6759(2) 0.750000 0.7249(2) 0.0273(11) Uani 1 2 d S TU P . .
Al4 Al 0.5821(2) 0.750000 0.6497(2) 0.0245(10) Uani 1 2 d S TU P . .
Al5 Al 0.68859(15) 0.6444(4) 0.62542(17) 0.0311(9) Uani 1 1 d . U . . .
Al6 Al 0.60547(15) 0.5381(3) 0.58823(16) 0.0272(8) Uani 1 1 d . U . . .
Al7 Al 0.51892(15) 0.5517(3) 0.65558(17) 0.0270(8) Uani 1 1 d . U . . .
Al8 Al 0.52074(15) 0.6451(3) 0.55107(16) 0.0252(8) Uani 1 1 d . U . . .
O1 O 0.7136(5) 0.750000 0.7873(6) 0.031(3) Uani 1 2 d S TU P . .
O2 O 0.7156(3) 0.6536(8) 0.6931(4) 0.0316(18) Uani 1 1 d . U . . .
O3 O 0.7393(4) 0.5559(10) 0.6044(4) 0.044(3) Uani 1 1 d . U . . .
O4 O 0.7215(5) 0.750000 0.6003(6) 0.034(2) Uani 1 2 d S TU P . .
O5 O 0.6481(4) 0.5440(7) 0.6433(4) 0.0307(17) Uani 1 1 d . U . . .
O6 O 0.6357(3) 0.6511(7) 0.7529(4) 0.0275(16) Uani 1 1 d . U . . .
O7 O 0.6464(5) 0.750000 0.6550(5) 0.0245(18) Uani 1 2 d S TU P . .
O8 O 0.6518(3) 0.6280(7) 0.5636(4) 0.0266(15) Uani 1 1 d . U . . .
O9 O 0.6357(4) 0.4269(8) 0.5570(4) 0.038(2) Uani 1 1 d . U . . .
O10 O 0.5801(4) 0.5522(7) 0.8229(4) 0.0326(19) Uani 1 1 d . U . . .
O11 O 0.5778(5) 0.750000 0.8171(6) 0.032(2) Uani 1 2 d S TU P . .
O12 O 0.5549(3) 0.5540(7) 0.7180(4) 0.0276(16) Uani 1 1 d . U . . .
O13 O 0.5611(4) 0.4630(7) 0.6251(4) 0.0294(16) Uani 1 1 d . U . . .
O14 O 0.5648(3) 0.5482(7) 0.5305(4) 0.0258(16) Uani 1 1 d . U . . .
O15 O 0.5607(3) 0.6428(7) 0.6169(4) 0.0257(14) Uani 1 1 d . U . . .
O16 O 0.5568(5) 0.750000 0.7176(5) 0.0251(18) Uani 1 2 d S TU P . .
O17 O 0.5037(3) 0.6551(7) 0.7824(4) 0.0277(16) Uani 1 1 d . U . . .
O18 O 0.4786(3) 0.6500(7) 0.6820(4) 0.0293(17) Uani 1 1 d . U . . .
O19 O 0.4797(4) 0.4516(8) 0.6834(4) 0.037(2) Uani 1 1 d . U . . .
O20 O 0.4859(3) 0.5565(7) 0.5902(4) 0.0266(16) Uani 1 1 d . U . . .
O21 O 0.5523(5) 0.750000 0.5190(5) 0.025(2) Uani 1 2 d S TU P . .
O22 O 0.4831(3) 0.6248(7) 0.4863(4) 0.0273(18) Uani 1 1 d . U . . .
O23 O 0.4827(5) 0.750000 0.5722(6) 0.030(2) Uani 1 2 d S TU P . .
O24 O 0.4205(5) 0.750000 0.7473(5) 0.036(3) Uani 1 2 d S TU P . .
O25 O 0.929(5) 0.250000 0.737(5) 0.032(6) Uani 0.17(11) 2 d DS TU P A 2
O26 O 0.9408(9) 0.250000 0.7523(14) 0.032(4) Uani 0.83(11) 2 d DS TU P A 1
O27 O 0.8505(4) 0.3419(8) 0.7504(4) 0.0340(18) Uani 1 1 d . U . . .
O28 O 0.9025(4) 0.3477(8) 0.8407(4) 0.0315(17) Uani 1 1 d . U . . .
O29 O 0.8115(4) 0.4280(10) 0.6583(5) 0.049(3) Uani 1 1 d . U . . .
O30 O 0.7841(6) 0.250000 0.7020(6) 0.037(3) Uani 1 2 d S TU P . .
O31 O 0.7938(4) 0.4982(8) 0.7588(5) 0.0398(18) Uani 1 1 d . U . . .
O32 O 0.7249(4) 0.4021(8) 0.7096(4) 0.0318(17) Uani 1 1 d . U . . .
O33 O 0.8228(5) 0.250000 0.8501(5) 0.0279(19) Uani 1 2 d S TU P A .
O34 O 0.8823(5) 0.250000 0.9269(6) 0.029(2) Uani 1 2 d S TU P A .
O35 O 0.8980(4) 0.4506(8) 0.9330(4) 0.033(2) Uani 1 1 d . U . . .
O36 O 0.8262(4) 0.4609(8) 0.8570(4) 0.0349(18) Uani 1 1 d . U . . .
O37 O 0.7566(3) 0.3411(7) 0.8025(4) 0.0262(14) Uani 1 1 d . U . . .
O38 O 0.6776(5) 0.250000 0.7488(6) 0.030(2) Uani 1 2 d S TU P . .
O39 O 0.6289(4) 0.4270(8) 0.7363(4) 0.035(2) Uani 1 1 d . U . . .
O40 O 0.7041(4) 0.4968(8) 0.7970(4) 0.0380(19) Uani 1 1 d . U . . .
O41 O 0.7734(5) 0.6242(9) 0.8428(6) 0.056(3) Uani 1 1 d . U . . .
O42 O 0.6562(3) 0.3419(8) 0.8351(4) 0.0344(18) Uani 1 1 d . U . . .
O43 O 0.7393(4) 0.4592(9) 0.8967(4) 0.0398(18) Uani 1 1 d . U . . .
O44 O 0.7385(5) 0.250000 0.8860(5) 0.0277(19) Uani 1 2 d S TU P A .
O45 O 0.8076(4) 0.3657(8) 0.9438(4) 0.0337(18) Uani 1 1 d . U . . .
O46 O 0.7423(5) 0.250000 0.9898(6) 0.040(2) Uani 1 2 d S TU P . .
O47 O 0.7347(4) 0.4516(11) 1.0044(5) 0.052(3) Uani 1 1 d . U . . .
O48 O 0.6730(4) 0.3459(10) 0.9386(4) 0.043(2) Uani 1 1 d . U . . .
O49 O 0.5921(6) 0.250000 0.9039(7) 0.050(4) 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 O27 1.912(10) . ?
W1 O29 1.697(11) . ?
W1 O30 1.903(4) . ?
W1 O31 1.897(12) . ?
W1 O32 1.906(10) . ?
W1 O37 2.439(9) . ?
W2 O32 1.945(11) . ?
W2 O37 2.397(9) . ?
W2 O38 1.897(4) . ?
W2 O39 1.721(10) . ?
W2 O40 1.873(11) . ?
W2 O42 1.917(11) . ?
W3 O31 1.952(12) . ?
W3 O36 1.888(10) . ?
W3 O37 2.399(10) . ?
W3 O40 1.946(10) . ?
W3 O41 1.678(12) . ?
W3 O43 1.955(12) . ?
W4 O42 1.891(11) 7_565 ?
W4 O42 1.891(11) . ?
W4 O44 2.410(13) . ?
W4 O48 1.889(12) 7_565 ?
W4 O48 1.889(12) . ?
W4 O49 1.704(16) . ?
W5 O43 1.875(12) . ?
W5 O44 2.404(9) . ?
W5 O45 1.901(10) . ?
W5 O46 1.920(7) . ?
W5 O47 1.691(12) . ?
W5 O48 1.939(11) . ?
W6 O25 1.71(2) . ?
W6 O26 1.707(16) . ?
W6 O27 1.888(11) . ?
W6 O27 1.888(11) 7_565 ?
W6 O28 1.955(11) 7_565 ?
W6 O28 1.955(11) . ?
W6 O33 2.419(14) . ?
W7 O28 1.896(10) . ?
W7 O33 2.373(9) . ?
W7 O34 1.902(7) . ?
W7 O35 1.693(10) . ?
W7 O36 1.922(10) . ?
W7 O45 1.887(10) . ?
P1 O33 1.555(13) . ?
P1 O37 1.544(10) 7_565 ?
P1 O37 1.544(10) . ?
P1 O44 1.527(13) . ?
Al1 O16 1.970(14) . ?
Al1 O17 1.909(11) . ?
Al1 O17 1.909(11) 7_575 ?
Al1 O18 1.862(11) 7_575 ?
Al1 O18 1.862(11) . ?
Al1 O24 1.902(15) . ?
Al2 O6 1.871(11) . ?
Al2 O10 1.916(11) . ?
Al2 O11 1.904(10) . ?
Al2 O12 1.846(10) . ?
Al2 O16 1.955(10) . ?
Al2 O17 1.885(11) . ?
Al3 O1 1.891(15) . ?
Al3 O2 1.909(11) . ?
Al3 O2 1.909(11) 7_575 ?
Al3 O6 1.904(11) 7_575 ?
Al3 O6 1.904(11) . ?
Al3 O7 1.946(15) . ?
Al4 O7 1.796(14) . ?
Al4 O15 1.800(10) 7_575 ?
Al4 O15 1.800(10) . ?
Al4 O16 1.852(15) . ?
Al5 O2 1.870(10) . ?
Al5 O3 1.943(11) . ?
Al5 O4 1.838(10) . ?
Al5 O5 1.844(12) . ?
Al5 O7 2.017(10) . ?
Al5 O8 1.880(10) . ?
Al6 O5 1.829(10) . ?
Al6 O8 1.896(11) . ?
Al6 O9 1.922(11) . ?
Al6 O13 1.863(11) . ?
Al6 O14 1.850(10) . ?
Al6 O15 2.043(10) . ?
Al7 O12 1.867(10) . ?
Al7 O13 1.864(11) . ?
Al7 O15 1.972(10) . ?
Al7 O18 1.884(11) . ?
Al7 O19 1.898(11) . ?
Al7 O20 1.889(10) . ?
Al8 O14 1.889(10) . ?
Al8 O15 1.998(10) . ?
Al8 O20 1.848(10) . ?
Al8 O21 1.880(10) . ?
Al8 O22 1.962(10) . ?
Al8 O23 1.874(10) . ?

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
O27 W1 O37 83.7(4) . . ?
O29 W1 O27 102.9(5) . . ?
O29 W1 O30 102.1(7) . . ?
O29 W1 O31 100.1(6) . . ?
O29 W1 O32 99.9(5) . . ?
O29 W1 O37 171.3(5) . . ?
O30 W1 O27 84.1(6) . . ?
O30 W1 O32 89.4(6) . . ?
O30 W1 O37 84.0(5) . . ?
O31 W1 O27 89.7(4) . . ?
O31 W1 O30 157.8(6) . . ?
O31 W1 O32 88.1(4) . . ?
O31 W1 O37 74.1(4) . . ?
O32 W1 O27 157.1(4) . . ?
O32 W1 O37 73.8(4) . . ?
O32 W2 O37 74.2(4) . . ?
O38 W2 O32 88.0(6) . . ?
O38 W2 O37 83.1(5) . . ?
O38 W2 O42 85.5(6) . . ?
O39 W2 O32 98.3(5) . . ?
O39 W2 O37 170.8(5) . . ?
O39 W2 O38 102.1(5) . . ?
O39 W2 O40 100.6(5) . . ?
O39 W2 O42 103.5(5) . . ?
O40 W2 O32 87.0(5) . . ?
O40 W2 O37 74.1(4) . . ?
O40 W2 O38 157.2(5) . . ?
O40 W2 O42 90.8(5) . . ?
O42 W2 O32 158.1(4) . . ?
O42 W2 O37 84.2(4) . . ?
O31 W3 O37 74.2(4) . . ?
O31 W3 O43 157.6(5) . . ?
O36 W3 O31 88.8(4) . . ?
O36 W3 O37 84.2(4) . . ?
O36 W3 O40 157.0(5) . . ?
O36 W3 O43 85.9(4) . . ?
O40 W3 O31 86.8(4) . . ?
O40 W3 O37 72.9(4) . . ?
O40 W3 O43 89.6(5) . . ?
O41 W3 O31 100.7(7) . . ?
O41 W3 O36 99.2(5) . . ?
O41 W3 O37 173.9(5) . . ?
O41 W3 O40 103.8(5) . . ?
O41 W3 O43 101.6(6) . . ?
O43 W3 O37 83.7(4) . . ?
O42 W4 O42 84.4(6) . 7_565 ?
O42 W4 O44 84.5(4) 7_565 . ?
O42 W4 O44 84.5(4) . . ?
O48 W4 O42 89.1(5) 7_565 7_565 ?
O48 W4 O42 157.9(4) . 7_565 ?
O48 W4 O42 157.9(4) 7_565 . ?
O48 W4 O42 89.1(5) . . ?
O48 W4 O44 73.9(4) 7_565 . ?
O48 W4 O44 73.9(4) . . ?
O48 W4 O48 89.1(8) . 7_565 ?
O49 W4 O42 101.9(5) . . ?
O49 W4 O42 101.9(5) . 7_565 ?
O49 W4 O44 171.2(7) . . ?
O49 W4 O48 100.1(5) . 7_565 ?
O49 W4 O48 100.1(5) . . ?
O43 W5 O44 84.6(4) . . ?
O43 W5 O45 86.5(5) . . ?
O43 W5 O46 158.1(5) . . ?
O43 W5 O48 87.7(5) . . ?
O45 W5 O44 83.7(5) . . ?
O45 W5 O46 89.3(5) . . ?
O45 W5 O48 156.6(5) . . ?
O46 W5 O44 73.6(4) . . ?
O46 W5 O48 87.7(6) . . ?
O47 W5 O43 99.4(6) . . ?
O47 W5 O44 172.8(6) . . ?
O47 W5 O45 102.4(5) . . ?
O47 W5 O46 102.5(6) . . ?
O47 W5 O48 100.9(5) . . ?
O48 W5 O44 73.2(5) . . ?
O25 W6 O27 91(5) . . ?
O25 W6 O28 112(4) . . ?
O25 W6 O33 173(7) . . ?
O26 W6 O27 103.0(10) . 7_565 ?
O26 W6 O27 103.0(10) . . ?
O26 W6 O28 100.4(10) . 7_565 ?
O26 W6 O28 100.4(10) . . ?
O26 W6 O33 169.7(14) . . ?
O27 W6 O27 84.6(7) . 7_565 ?
O27 W6 O28 89.3(4) . . ?
O27 W6 O28 89.3(4) 7_565 7_565 ?
O27 W6 O28 156.5(4) . 7_565 ?
O27 W6 O28 156.5(4) 7_565 . ?
O27 W6 O33 84.5(4) . . ?
O27 W6 O33 84.5(4) 7_565 . ?
O28 W6 O28 87.5(6) . 7_565 ?
O28 W6 O33 72.4(4) 7_565 . ?
O28 W6 O33 72.4(4) . . ?
O28 W7 O33 74.4(5) . . ?
O28 W7 O34 87.3(5) . . ?
O28 W7 O36 88.7(5) . . ?
O34 W7 O33 72.3(4) . . ?
O34 W7 O36 157.2(5) . . ?
O35 W7 O28 98.9(5) . . ?
O35 W7 O33 171.6(5) . . ?
O35 W7 O34 102.8(5) . . ?
O35 W7 O36 100.0(5) . . ?
O35 W7 O45 102.4(5) . . ?
O36 W7 O33 85.1(4) . . ?
O45 W7 O28 158.7(5) . . ?
O45 W7 O33 84.5(5) . . ?
O45 W7 O34 89.2(5) . . ?
O45 W7 O36 86.4(4) . . ?
O37 P1 O33 109.8(5) . . ?
O37 P1 O33 109.8(5) 7_565 . ?
O37 P1 O37 109.2(7) 7_565 . ?
O44 P1 O33 109.5(8) . . ?
O44 P1 O37 109.3(5) . 7_565 ?
O44 P1 O37 109.3(5) . . ?
O17 Al1 O16 82.8(5) . . ?
O17 Al1 O16 82.8(5) 7_575 . ?
O17 Al1 O17 86.8(6) 7_575 . ?
O18 Al1 O16 90.9(5) 7_575 . ?
O18 Al1 O16 90.9(4) . . ?
O18 Al1 O17 172.5(5) 7_575 . ?
O18 Al1 O17 88.3(4) 7_575 7_575 ?
O18 Al1 O17 172.5(5) . 7_575 ?
O18 Al1 O17 88.3(4) . . ?
O18 Al1 O18 95.9(7) 7_575 . ?
O18 Al1 O24 91.3(5) . . ?
O18 Al1 O24 91.3(5) 7_575 . ?
O24 Al1 O16 176.6(7) . . ?
O24 Al1 O17 94.8(5) . 7_575 ?
O24 Al1 O17 94.8(5) . . ?
O6 Al2 O10 91.7(5) . . ?
O6 Al2 O11 89.8(6) . . ?
O6 Al2 O16 91.3(5) . . ?
O6 Al2 O17 174.1(5) . . ?
O10 Al2 O16 174.5(5) . . ?
O11 Al2 O10 91.6(5) . . ?
O11 Al2 O16 83.8(5) . . ?
O12 Al2 O6 96.0(5) . . ?
O12 Al2 O10 93.4(5) . . ?
O12 Al2 O11 172.2(6) . . ?
O12 Al2 O16 90.9(4) . . ?
O12 Al2 O17 87.3(5) . . ?
O17 Al2 O10 93.0(5) . . ?
O17 Al2 O11 86.5(6) . . ?
O17 Al2 O16 83.8(5) . . ?
O1 Al3 O2 91.6(5) . 7_575 ?
O1 Al3 O2 91.6(5) . . ?
O1 Al3 O6 91.1(5) . 7_575 ?
O1 Al3 O6 91.1(5) . . ?
O1 Al3 O7 171.2(7) . . ?
O2 Al3 O2 88.5(7) 7_575 . ?
O2 Al3 O7 82.1(5) 7_575 . ?
O2 Al3 O7 82.1(5) . . ?
O6 Al3 O2 89.7(4) 7_575 7_575 ?
O6 Al3 O2 89.7(4) . . ?
O6 Al3 O2 176.9(5) 7_575 . ?
O6 Al3 O2 176.9(5) . 7_575 ?
O6 Al3 O6 91.9(6) . 7_575 ?
O6 Al3 O7 95.0(4) 7_575 . ?
O6 Al3 O7 95.0(4) . . ?
O7 Al4 O15 111.4(4) . . ?
O7 Al4 O15 111.4(4) . 7_575 ?
O7 Al4 O16 108.1(7) . . ?
O15 Al4 O15 110.9(7) . 7_575 ?
O15 Al4 O16 107.4(4) 7_575 . ?
O15 Al4 O16 107.4(4) . . ?
O2 Al5 O3 90.0(5) . . ?
O2 Al5 O7 81.2(5) . . ?
O2 Al5 O8 170.0(5) . . ?
O3 Al5 O7 168.6(6) . . ?
O4 Al5 O2 93.4(6) . . ?
O4 Al5 O3 92.4(6) . . ?
O4 Al5 O5 171.0(6) . . ?
O4 Al5 O7 81.0(5) . . ?
O4 Al5 O8 94.7(6) . . ?
O5 Al5 O2 94.3(5) . . ?
O5 Al5 O3 92.2(6) . . ?
O5 Al5 O7 95.6(5) . . ?
O5 Al5 O8 77.2(5) . . ?
O8 Al5 O3 95.4(5) . . ?
O8 Al5 O7 94.3(5) . . ?
O5 Al6 O8 77.2(5) . . ?
O5 Al6 O9 93.6(5) . . ?
O5 Al6 O13 94.4(5) . . ?
O5 Al6 O14 172.6(5) . . ?
O5 Al6 O15 95.5(4) . . ?
O8 Al6 O9 95.3(5) . . ?
O8 Al6 O15 93.8(4) . . ?
O9 Al6 O15 168.4(5) . . ?
O13 Al6 O8 168.6(5) . . ?
O13 Al6 O9 92.9(5) . . ?
O13 Al6 O15 79.2(4) . . ?
O14 Al6 O8 96.3(4) . . ?
O14 Al6 O9 90.3(5) . . ?
O14 Al6 O13 91.6(5) . . ?
O14 Al6 O15 81.4(4) . . ?
O12 Al7 O15 95.2(4) . . ?
O12 Al7 O18 90.5(5) . . ?
O12 Al7 O19 90.6(5) . . ?
O12 Al7 O20 175.5(5) . . ?
O13 Al7 O12 91.2(5) . . ?
O13 Al7 O15 81.1(4) . . ?
O13 Al7 O18 174.7(5) . . ?
O13 Al7 O19 92.0(5) . . ?
O13 Al7 O20 88.3(5) . . ?
O18 Al7 O15 93.8(5) . . ?
O18 Al7 O19 93.0(5) . . ?
O18 Al7 O20 89.6(5) . . ?
O19 Al7 O15 171.1(5) . . ?
O20 Al7 O15 80.4(4) . . ?
O20 Al7 O19 93.9(5) . . ?
O14 Al8 O15 81.7(4) . . ?
O14 Al8 O22 91.0(4) . . ?
O20 Al8 O14 91.0(4) . . ?
O20 Al8 O15 80.7(4) . . ?
O20 Al8 O21 170.8(5) . . ?
O20 Al8 O22 94.0(4) . . ?
O20 Al8 O23 93.7(5) . . ?
O21 Al8 O14 97.2(5) . . ?
O21 Al8 O15 96.3(5) . . ?
O21 Al8 O22 90.1(5) . . ?
O22 Al8 O15 170.8(5) . . ?
O23 Al8 O14 173.9(5) . . ?
O23 Al8 O15 95.2(5) . . ?
O23 Al8 O21 77.8(5) . . ?
O23 Al8 O22 92.6(5) . . ?
Al5 O2 Al3 101.4(5) . . ?
Al5 O4 Al5 105.2(8) . 7_575 ?
Al6 O5 Al5 104.2(5) . . ?
Al2 O6 Al3 132.6(6) . . ?
Al3 O7 Al5 95.1(5) . 7_575 ?
Al3 O7 Al5 95.1(5) . . ?
Al4 O7 Al3 119.2(8) . . ?
Al4 O7 Al5 123.6(5) . 7_575 ?
Al4 O7 Al5 123.6(5) . . ?
Al5 O7 Al5 92.8(6) 7_575 . ?
Al5 O8 Al6 100.3(5) . . ?
Al2 O11 Al2 97.8(7) . 7_575 ?
Al2 O12 Al7 135.5(6) . . ?
Al6 O13 Al7 104.9(5) . . ?
Al6 O14 Al8 103.6(5) . . ?
Al4 O15 Al6 122.9(5) . . ?
Al4 O15 Al7 119.6(5) . . ?
Al4 O15 Al8 123.6(5) . . ?
Al7 O15 Al6 94.7(4) . . ?
Al7 O15 Al8 95.3(4) . . ?
Al8 O15 Al6 93.3(4) . . ?
Al2 O16 Al1 94.4(5) 7_575 . ?
Al2 O16 Al1 94.4(5) . . ?
Al2 O16 Al2 94.4(6) 7_575 . ?
Al4 O16 Al1 121.9(7) . . ?
Al4 O16 Al2 122.2(5) . . ?
Al4 O16 Al2 122.2(5) . 7_575 ?
Al2 O17 Al1 98.7(5) . . ?
Al1 O18 Al7 133.8(6) . . ?
Al8 O20 Al7 103.5(5) . . ?
Al8 O21 Al8 101.0(7) . 7_575 ?
Al8 O23 Al8 101.5(7) 7_575 . ?
W6 O27 W1 152.5(6) . . ?
W7 O28 W6 123.2(5) . . ?
W1 O30 W1 152.6(9) 7_565 . ?
W1 O31 W3 122.9(6) . . ?
W1 O32 W2 123.1(5) . . ?
W7 O33 W6 90.0(4) . . ?
W7 O33 W6 90.0(4) 7_565 . ?
W7 O33 W7 90.5(4) . 7_565 ?
P1 O33 W6 125.0(8) . . ?
P1 O33 W7 125.2(4) . 7_565 ?
P1 O33 W7 125.2(4) . . ?
W7 O34 W7 124.9(8) 7_565 . ?
W3 O36 W7 150.3(6) . . ?
W2 O37 W1 88.9(3) . . ?
W2 O37 W3 89.2(3) . . ?
W3 O37 W1 88.7(3) . . ?
P1 O37 W1 125.6(5) . . ?
P1 O37 W2 126.2(5) . . ?
P1 O37 W3 126.3(5) . . ?
W2 O38 W2 151.5(8) . 7_565 ?
W2 O40 W3 123.7(6) . . ?
W4 O42 W2 151.6(6) . . ?
W5 O43 W3 150.0(6) . . ?
W5 O44 W4 89.1(4) 7_565 . ?
W5 O44 W4 89.1(4) . . ?
W5 O44 W5 89.3(4) . 7_565 ?
P1 O44 W4 126.0(7) . . ?
P1 O44 W5 125.8(4) . . ?
P1 O44 W5 125.8(4) . 7_565 ?
W7 O45 W5 151.1(6) . . ?
W5 O46 W5 123.4(8) 7_565 . ?
W4 O48 W5 123.7(6) . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
'Precise number of lattice water molecules is calculated by TG analysis.'
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 -0.006 -0.020 0.337 4131 1972 '96 H2O'

_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
;
####################################################################### 
# 
# 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_shelxl_sq
_database_code_depnum_ccdc_archive 'CCDC 2153709'
loop_
_audit_author_name
_audit_author_address
'Zhewei Weng'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-10-07 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelxl_sq           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: The unit cell is reasonable large and these low angle reflections are probably missing due to the beamstop.
;
# Added during the CSD deposition process: Friday 07 October 2022 06:51 AM
# end Validation Reply Form

_audit_creation_date             2022-10-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(O40 P V3 W9), Al28.667 O94 V3.133 W0.2, 52[H2O], 3[H2O]'
_chemical_formula_sum            'Al28.75 O174 P2 V9.11 W18.14'
_chemical_formula_weight         7421.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, -z'
'x, -y+1/2, z+1/2'
'x, y+1/2, -z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, -z'
'x+1/2, -y+1, z+1/2'
'x+1/2, y+1, -z+1/2'
'-x, -y, -z'
'-x, y, z'
'-x, y-1/2, -z-1/2'
'-x, -y-1/2, z-1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, z'
'-x+1/2, y, -z-1/2'
'-x+1/2, -y, z-1/2'

_cell_length_a                   29.9847(5)
_cell_length_b                   27.7701(5)
_cell_length_c                   23.4604(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19535.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19787
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      29.9640
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.344
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    11.302
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.71016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.523
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             13391
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70791
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.054
_diffrn_reflns_theta_min         2.461
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9340
_reflns_number_total             13290
_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         1.402
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.230
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         13290
_refine_ls_number_restraints     1897
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+217.2995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.1060
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Shared sites
{W7, V7}
{W8, V8}
{W3, V3}
{W4, V4}
{W5, V5}
{W6, V6}
{W1, V1}
{Al2, V2}
2. Restrained distances
 Al10-O29 \\sim Al10-O29A
 with sigma of 0.02
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(W7) = Uanis(V7)
Uanis(W8) = Uanis(V8)
Uanis(W3) = Uanis(V3)
Uanis(W4) = Uanis(V4)
Uanis(W5) = Uanis(V5)
Uanis(W6) = Uanis(V6)
Uanis(W1) = Uanis(V1)
Uanis(Al2) = Uanis(V2)
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
 1*[Sof(W7)+Sof(V3)]+1*[Sof(W8)+Sof(V4)]+1*[Sof(W3)+Sof(V5)]+1*[Sof(W4)+
 Sof(V6)]+1*[Sof(W5)+Sof(V7)]+1*[Sof(W6)+Sof(V8)]=4.5 with esd of 0.0001
 Sof(V3)=1-FVAR(1)
 Sof(W7)=FVAR(1)
 Sof(V4)=1-FVAR(2)
 Sof(W8)=FVAR(2)
 Sof(V5)=1-FVAR(3)
 Sof(W3)=FVAR(3)
 Sof(V6)=1-FVAR(4)
 Sof(W4)=FVAR(4)
 Sof(V7)=1-FVAR(5)
 Sof(W5)=FVAR(5)
 Sof(V8)=1-FVAR(6)
 Sof(W6)=FVAR(6)
 Sof(W1)=0.5*(1-FVAR(8))
 Sof(V1)=0.5*FVAR(8)
 Sof(Al2)=0.5*(1-FVAR(9))
 Sof(V2)=0.5*FVAR(9)
 Sof(O29A)=1-FVAR(9)
 Sof(O29)=FVAR(9)
;
_atom_sites_solution_hydrogens   .
_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
W7 W 0.31831(2) 0.52048(2) 0.30860(2) 0.01549(10) Uani 0.8482(12) 1 d . U P . .
W8 W 0.29076(2) 0.52059(2) 0.15659(2) 0.01908(11) Uani 0.8133(12) 1 d . U P . .
W3 W 0.36472(2) 0.61499(2) 0.21540(2) 0.02094(11) Uani 0.8539(12) 1 d . U P . .
W4 W 0.20261(2) 0.69914(2) 0.33849(2) 0.02949(15) Uani 0.7213(12) 1 d . U P . .
W5 W 0.17961(2) 0.69907(2) 0.19550(2) 0.03070(17) Uani 0.6544(12) 1 d . U P . .
W6 W 0.22383(2) 0.60605(2) 0.10332(2) 0.02708(16) Uani 0.6088(13) 1 d . U P . .
V1 V 0.500000 0.41838(5) 0.50470(6) 0.0171(5) Uani 0.929(3) 2 d S TU P A .
V2 V 0.500000 0.33820(8) 0.41246(9) 0.0229(7) Uani 0.632(16) 2 d S TU P A .
W1 W 0.500000 0.41838(5) 0.50470(6) 0.0171(5) Uani 0.071(3) 2 d S TU P A .
Al2 Al 0.500000 0.33820(8) 0.41246(9) 0.0229(7) Uani 0.368(16) 2 d S TU P A .
V3 V 0.36472(2) 0.61499(2) 0.21540(2) 0.02094(11) Uani 0.1518(12) 1 d . U P . .
V4 V 0.20261(2) 0.69914(2) 0.33849(2) 0.02949(15) Uani 0.1867(12) 1 d . U P . .
V5 V 0.17961(2) 0.69907(2) 0.19550(2) 0.03070(17) Uani 0.1461(12) 1 d . U P . .
V6 V 0.22383(2) 0.60605(2) 0.10332(2) 0.02708(16) Uani 0.2787(12) 1 d . U P . .
V7 V 0.31831(2) 0.52048(2) 0.30860(2) 0.01549(10) Uani 0.3456(12) 1 d . U P . .
V8 V 0.29076(2) 0.52059(2) 0.15659(2) 0.01908(11) Uani 0.3912(13) 1 d . U P . .
P1 P 0.250000 0.60950(8) 0.250000 0.0112(4) Uani 1 2 d S TU P . .
Al1 Al 0.41109(8) 0.500000 0.500000 0.0130(5) Uani 1 2 d S TU P A .
Al10 Al 0.500000 0.31709(11) 0.55153(14) 0.0249(7) Uani 1 2 d DS TU P . .
Al3 Al 0.45079(6) 0.43322(7) 0.38807(8) 0.0099(3) Uani 1 1 d . U . . .
Al4 Al 0.500000 0.49904(9) 0.28039(11) 0.0089(5) Uani 1 2 d S TU P . .
Al5 Al 0.500000 0.38224(9) 0.27735(11) 0.0094(5) Uani 1 2 d S TU P A .
Al6 Al 0.40834(6) 0.33273(7) 0.32264(9) 0.0141(4) Uani 1 1 d . U . . .
Al7 Al 0.45194(6) 0.28041(7) 0.23163(9) 0.0182(4) Uani 1 1 d . U . . .
Al8 Al 0.40249(6) 0.36900(7) 0.20567(9) 0.0138(4) Uani 1 1 d . U . . .
Al9 Al 0.45123(6) 0.45761(7) 0.18362(8) 0.0108(4) Uani 1 1 d . U . . .
O55 O 0.36384(18) 0.5424(2) 0.4732(2) 0.0341(14) Uani 1 1 d . U . . .
O44 O 0.45422(15) 0.45730(17) 0.53031(19) 0.0174(9) Uani 1 1 d . U . . .
O33 O 0.40875(13) 0.46655(16) 0.43071(18) 0.0129(8) Uani 1 1 d . U . . .
O21 O 0.500000 0.4607(2) 0.4303(3) 0.0120(11) Uani 1 2 d S TU P . .
O25 O 0.45925(14) 0.38601(15) 0.44885(18) 0.0139(8) Uani 1 1 d . U . . .
O53 O 0.500000 0.3741(3) 0.5543(3) 0.0264(14) Uani 1 2 d S TU P A .
O54 O 0.500000 0.2999(3) 0.4725(3) 0.0292(15) Uani 1 2 d S TU P A .
O47 O 0.45342(15) 0.31248(16) 0.3737(2) 0.0195(9) Uani 1 1 d . U . . .
O48 O 0.36257(16) 0.31691(17) 0.3766(2) 0.0242(11) Uani 1 1 d . U . . .
O27 O 0.40908(14) 0.39478(15) 0.35337(19) 0.0121(8) Uani 1 1 d . U . . .
O15 O 0.45645(13) 0.48045(14) 0.33300(17) 0.0089(8) Uani 1 1 d . U . . .
O35 O 0.500000 0.5656(2) 0.3082(3) 0.0150(12) Uani 1 2 d S TU P . .
O24 O 0.45456(13) 0.51295(15) 0.22855(17) 0.0111(8) Uani 1 1 d . U . . .
O41 O 0.41314(14) 0.48726(17) 0.12759(19) 0.0172(9) Uani 1 1 d . U . . .
O30 O 0.500000 0.4733(2) 0.1387(3) 0.0133(12) Uani 1 2 d S TU P . .
O26 O 0.44380(14) 0.39508(15) 0.15541(18) 0.0133(8) Uani 1 1 d . U . . .
O20 O 0.40325(14) 0.43357(15) 0.22467(18) 0.0137(8) Uani 1 1 d . U . . .
O16 O 0.500000 0.4381(2) 0.2392(2) 0.0088(10) Uani 1 2 d S TU P . .
O23 O 0.500000 0.3958(2) 0.3534(3) 0.0115(11) Uani 1 2 d S TU P . .
O31 O 0.45097(14) 0.34775(15) 0.26234(19) 0.0145(8) Uani 1 1 d . U . . .
O49 O 0.35138(15) 0.37581(18) 0.1556(2) 0.0233(10) Uani 1 1 d . U . . .
O40 O 0.41213(14) 0.30719(16) 0.1804(2) 0.0178(9) Uani 1 1 d . U . . .
O1 O 0.500000 0.2895(2) 0.1836(3) 0.0194(13) Uani 1 2 d S TU P . .
O46 O 0.40986(15) 0.27057(16) 0.2907(2) 0.0202(9) Uani 1 1 d . U . . .
O37 O 0.500000 0.2615(2) 0.2782(3) 0.0206(13) Uani 1 2 d S TU P . .
O50 O 0.44337(15) 0.21535(17) 0.2037(2) 0.0242(11) Uani 1 1 d . U . . .
O14 O 0.35764(15) 0.47794(16) 0.3221(2) 0.0176(9) Uani 1 1 d . U . . .
O32 O 0.25958(14) 0.57781(15) 0.30185(18) 0.0121(8) Uani 1 1 d . U . . .
O45 O 0.37098(15) 0.66345(17) 0.2721(2) 0.0234(10) Uani 1 1 d . U . . .
O17 O 0.35323(14) 0.56977(16) 0.27578(19) 0.0160(9) Uani 1 1 d . U . . .
O13 O 0.30095(13) 0.50455(15) 0.23457(17) 0.0116(8) Uani 1 1 d . U . . .
O18 O 0.41900(16) 0.60376(17) 0.1998(2) 0.0230(11) Uani 1 1 d . U . . .
O28 O 0.29058(14) 0.64148(15) 0.23782(19) 0.0151(9) Uani 1 1 d . U . . .
O19 O 0.35107(15) 0.66250(17) 0.1609(2) 0.0223(10) Uani 1 1 d . U . . .
O12 O 0.33392(14) 0.56899(16) 0.16832(19) 0.0160(9) Uani 1 1 d . U . . .
O11 O 0.23428(14) 0.48934(15) 0.16285(18) 0.0129(9) Uani 1 1 d . U . . .
O10 O 0.32125(15) 0.47784(18) 0.1224(2) 0.0231(10) Uani 1 1 d . U . . .
O8 O 0.26714(15) 0.55641(17) 0.09587(19) 0.0196(9) Uani 1 1 d . U . . .
O9 O 0.18095(14) 0.55599(16) 0.12126(19) 0.0165(9) Uani 1 1 d . U . . .
O6 O 0.27047(16) 0.65042(17) 0.1176(2) 0.0225(10) Uani 1 1 d . U . . .
O7 O 0.21020(19) 0.6169(2) 0.0374(2) 0.0335(13) Uani 1 1 d . U . . .
O5 O 0.18666(15) 0.64989(17) 0.1436(2) 0.0222(10) Uani 1 1 d . U . . .
O4 O 0.15257(17) 0.74034(19) 0.1595(3) 0.0359(13) Uani 1 1 d . U . . .
O22 O 0.23879(16) 0.71646(17) 0.1843(3) 0.0289(12) Uani 1 1 d . U . . .
O3 O 0.18098(16) 0.72950(17) 0.2707(2) 0.0287(11) Uani 1 1 d . U . . .
O2 O 0.19085(19) 0.74060(19) 0.3878(3) 0.0369(14) Uani 1 1 d . U . . .
O34 O 0.36673(14) 0.35283(16) 0.26725(19) 0.0161(9) Uani 1 1 d . U . . .
O29 O 0.4516(6) 0.2882(9) 0.5858(7) 0.054(4) Uani 0.59(5) 1 d D U P A 1
O29A O 0.4468(6) 0.3092(15) 0.5945(11) 0.048(5) Uani 0.41(5) 1 d D U P A 2


_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
W7 O14 1.699(4) . ?
W7 O32 2.379(4) . ?
W7 O17 1.888(4) . ?
W7 O13 1.866(4) . ?
W7 O11 1.919(4) 15_556 ?
W7 O9 1.919(4) 15_556 ?
W8 O32 2.399(4) 15_556 ?
W8 O13 1.908(4) . ?
W8 O12 1.886(4) . ?
W8 O11 1.908(4) . ?
W8 O10 1.699(5) . ?
W8 O8 1.876(4) . ?
W3 O45 1.901(5) . ?
W3 O17 1.924(4) . ?
W3 O18 1.697(5) . ?
W3 O28 2.400(4) . ?
W3 O19 1.883(5) . ?
W3 O12 1.925(4) . ?
W4 O28 2.411(4) 15_556 ?
W4 O19 1.904(5) 15_556 ?
W4 O6 1.882(5) 15_556 ?
W4 O22 1.899(5) 15_556 ?
W4 O3 1.914(5) . ?
W4 O2 1.670(5) . ?
W5 O45 1.964(5) 15_556 ?
W5 O28 2.409(4) 15_556 ?
W5 O5 1.843(5) . ?
W5 O4 1.638(5) . ?
W5 O22 1.858(5) . ?
W5 O3 1.956(5) . ?
W6 O32 2.411(4) 15_556 ?
W6 O8 1.902(5) . ?
W6 O9 1.940(4) . ?
W6 O6 1.894(5) . ?
W6 O7 1.629(5) . ?
W6 O5 1.902(5) . ?
W1 Al2 3.105(3) . ?
W1 Al10 3.020(3) . ?
W1 Al10 3.020(3) 10_655 ?
W1 O44 1.848(5) . ?
W1 O44 1.847(5) 10_655 ?
W1 O21 2.105(6) . ?
W1 O25 2.004(5) 10_655 ?
W1 O25 2.004(5) . ?
W1 O53 1.693(7) . ?
Al2 O25 1.996(5) . ?
Al2 O25 1.996(5) 10_655 ?
Al2 O54 1.765(7) . ?
Al2 O47 1.813(5) 10_655 ?
Al2 O47 1.813(5) . ?
Al2 O23 2.116(6) . ?
P1 O32 1.529(4) . ?
P1 O32 1.529(4) 15_556 ?
P1 O28 1.533(4) 15_556 ?
P1 O28 1.533(4) . ?
Al1 O55 1.946(5) . ?
Al1 O55 1.946(5) 2_566 ?
Al1 O44 1.893(5) . ?
Al1 O44 1.893(5) 2_566 ?
Al1 O33 1.874(4) . ?
Al1 O33 1.874(4) 2_566 ?
Al10 Al10 0.000(9) 10_655 ?
Al10 O53 1.583(8) . ?
Al10 O54 1.915(9) . ?
Al10 O29 1.841(10) . ?
Al10 O29 1.842(10) 10_655 ?
Al10 O29A 1.899(15) . ?
Al10 O29A 1.899(15) 10_655 ?
Al3 O33 1.856(4) . ?
Al3 O21 1.934(4) . ?
Al3 O25 1.954(5) . ?
Al3 O27 1.835(5) . ?
Al3 O15 1.849(4) . ?
Al3 O23 1.980(4) . ?
Al4 O15 1.869(4) 10_655 ?
Al4 O15 1.869(4) . ?
Al4 O35 1.961(6) . ?
Al4 O24 1.867(4) . ?
Al4 O24 1.867(4) 10_655 ?
Al4 O16 1.949(6) . ?
Al5 O16 1.792(6) . ?
Al5 O23 1.823(7) . ?
Al5 O31 1.789(4) 10_655 ?
Al5 O31 1.789(4) . ?
Al6 O47 1.892(5) . ?
Al6 O48 1.919(5) . ?
Al6 O27 1.868(5) . ?
Al6 O31 1.952(5) . ?
Al6 O46 1.882(5) . ?
Al6 O34 1.886(5) . ?
Al7 O31 2.004(5) . ?
Al7 O40 1.850(5) . ?
Al7 O1 1.846(5) . ?
Al7 O46 1.894(5) . ?
Al7 O37 1.882(5) . ?
Al7 O50 1.939(5) . ?
Al8 O26 1.857(5) . ?
Al8 O20 1.848(5) . ?
Al8 O31 2.057(5) . ?
Al8 O49 1.939(5) . ?
Al8 O40 1.839(5) . ?
Al8 O34 1.854(5) . ?
Al9 O24 1.866(5) . ?
Al9 O41 1.926(5) . ?
Al9 O30 1.854(4) . ?
Al9 O26 1.872(5) . ?
Al9 O20 1.855(5) . ?
Al9 O16 2.032(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O14 W7 O32 172.48(19) . . ?
O14 W7 O17 101.3(2) . . ?
O14 W7 O13 101.7(2) . . ?
O14 W7 O11 101.06(19) . 15_556 ?
O14 W7 O9 100.9(2) . 15_556 ?
O17 W7 O32 84.16(17) . . ?
O17 W7 O11 157.66(18) . 15_556 ?
O17 W7 O9 88.33(19) . 15_556 ?
O13 W7 O32 83.71(16) . . ?
O13 W7 O17 86.97(19) . . ?
O13 W7 O11 89.36(18) . 15_556 ?
O13 W7 O9 157.41(18) . 15_556 ?
O11 W7 O32 73.54(16) 15_556 . ?
O9 W7 O32 73.84(16) 15_556 . ?
O9 W7 O11 86.65(19) 15_556 15_556 ?
O13 W8 O32 82.28(16) . 15_556 ?
O13 W8 O11 87.84(18) . . ?
O12 W8 O32 84.28(17) . 15_556 ?
O12 W8 O13 85.21(18) . . ?
O12 W8 O11 157.17(19) . . ?
O11 W8 O32 73.24(16) . 15_556 ?
O10 W8 O32 173.25(19) . 15_556 ?
O10 W8 O13 101.7(2) . . ?
O10 W8 O12 101.4(2) . . ?
O10 W8 O11 101.3(2) . . ?
O10 W8 O8 102.4(2) . . ?
O8 W8 O32 73.73(18) . 15_556 ?
O8 W8 O13 155.85(19) . . ?
O8 W8 O12 89.54(19) . . ?
O8 W8 O11 87.97(19) . . ?
O45 W3 O17 88.0(2) . . ?
O45 W3 O28 73.82(17) . . ?
O45 W3 O12 156.7(2) . . ?
O17 W3 O28 82.70(17) . . ?
O17 W3 O12 84.46(19) . . ?
O18 W3 O45 100.7(2) . . ?
O18 W3 O17 102.1(2) . . ?
O18 W3 O28 172.70(19) . . ?
O18 W3 O19 101.0(2) . . ?
O18 W3 O12 102.4(2) . . ?
O19 W3 O45 90.0(2) . . ?
O19 W3 O17 156.74(19) . . ?
O19 W3 O28 74.51(18) . . ?
O19 W3 O12 88.3(2) . . ?
O12 W3 O28 83.38(17) . . ?
O19 W4 O28 73.89(18) 15_556 15_556 ?
O19 W4 O3 87.4(2) 15_556 . ?
O6 W4 O28 83.84(17) 15_556 15_556 ?
O6 W4 O19 88.5(2) 15_556 15_556 ?
O6 W4 O22 86.5(2) 15_556 15_556 ?
O6 W4 O3 156.5(2) 15_556 . ?
O22 W4 O28 83.15(19) 15_556 15_556 ?
O22 W4 O19 156.9(2) 15_556 15_556 ?
O22 W4 O3 88.2(2) 15_556 . ?
O3 W4 O28 72.77(18) . 15_556 ?
O2 W4 O28 172.1(2) . 15_556 ?
O2 W4 O19 100.6(3) . 15_556 ?
O2 W4 O6 101.9(2) . 15_556 ?
O2 W4 O22 102.5(3) . 15_556 ?
O2 W4 O3 101.6(2) . . ?
O45 W5 O28 72.59(17) 15_556 15_556 ?
O5 W5 O45 88.4(2) . 15_556 ?
O5 W5 O28 83.95(18) . 15_556 ?
O5 W5 O22 89.4(2) . . ?
O5 W5 O3 156.1(2) . . ?
O4 W5 O45 99.8(2) . 15_556 ?
O4 W5 O28 169.3(2) . 15_556 ?
O4 W5 O5 103.6(3) . . ?
O4 W5 O22 102.6(2) . . ?
O4 W5 O3 99.9(3) . . ?
O22 W5 O45 157.4(2) . 15_556 ?
O22 W5 O28 84.84(19) . 15_556 ?
O22 W5 O3 89.7(2) . . ?
O3 W5 O45 83.4(2) . 15_556 ?
O3 W5 O28 72.17(18) . 15_556 ?
O8 W6 O32 73.04(17) . 15_556 ?
O8 W6 O9 87.31(19) . . ?
O9 W6 O32 72.75(16) . 15_556 ?
O6 W6 O32 84.03(17) . 15_556 ?
O6 W6 O8 89.1(2) . . ?
O6 W6 O9 156.55(19) . . ?
O6 W6 O5 85.9(2) . . ?
O7 W6 O32 171.5(2) . 15_556 ?
O7 W6 O8 102.6(3) . . ?
O7 W6 O9 100.0(2) . . ?
O7 W6 O6 103.4(2) . . ?
O7 W6 O5 101.9(3) . . ?
O5 W6 O32 82.58(17) . 15_556 ?
O5 W6 O8 155.5(2) . . ?
O5 W6 O9 87.9(2) . . ?
V2 W1 Al2 0.00(8) 10_655 . ?
Al10 W1 V2 65.52(8) 10_655 10_655 ?
Al10 W1 V2 65.52(8) . 10_655 ?
Al10 W1 Al2 65.52(8) 10_655 . ?
Al10 W1 Al2 65.52(8) . . ?
Al10 W1 Al10 0.00(4) . 10_655 ?
O44 W1 V2 130.25(15) 10_655 10_655 ?
O44 W1 V2 130.25(15) . 10_655 ?
O44 W1 Al2 130.25(15) . . ?
O44 W1 Al2 130.25(15) 10_655 . ?
O44 W1 Al10 115.25(15) 10_655 10_655 ?
O44 W1 Al10 115.25(15) . . ?
O44 W1 Al10 115.25(15) . 10_655 ?
O44 W1 Al10 115.25(15) 10_655 . ?
O44 W1 O44 96.0(3) 10_655 . ?
O44 W1 O21 86.73(18) . . ?
O44 W1 O21 86.74(18) 10_655 . ?
O44 W1 O25 158.1(2) . 10_655 ?
O44 W1 O25 91.26(19) 10_655 10_655 ?
O44 W1 O25 91.26(19) . . ?
O44 W1 O25 158.1(2) 10_655 . ?
O21 W1 V2 79.77(18) . 10_655 ?
O21 W1 Al2 79.77(18) . . ?
O21 W1 Al10 145.29(19) . . ?
O21 W1 Al10 145.29(19) . 10_655 ?
O25 W1 V2 39.00(13) 10_655 10_655 ?
O25 W1 V2 38.99(13) . 10_655 ?
O25 W1 Al2 38.99(13) . . ?
O25 W1 Al2 39.00(13) 10_655 . ?
O25 W1 Al10 79.63(14) . 10_655 ?
O25 W1 Al10 79.63(14) 10_655 . ?
O25 W1 Al10 79.63(14) . . ?
O25 W1 Al10 79.63(14) 10_655 10_655 ?
O25 W1 O21 73.04(18) 10_655 . ?
O25 W1 O21 73.04(18) . . ?
O25 W1 O25 75.1(3) 10_655 . ?
O53 W1 V2 87.6(3) . 10_655 ?
O53 W1 Al2 87.6(3) . . ?
O53 W1 Al10 22.1(3) . . ?
O53 W1 Al10 22.1(3) . 10_655 ?
O53 W1 O44 101.6(2) . . ?
O53 W1 O44 101.6(2) . 10_655 ?
O53 W1 O21 167.3(3) . . ?
O53 W1 O25 97.1(2) . . ?
O53 W1 O25 97.1(2) . 10_655 ?
V2 Al2 W1 0(10) 10_655 . ?
V2 Al2 O25 0(10) 10_655 . ?
V2 Al2 O25 0(10) 10_655 10_655 ?
V2 Al2 O54 0(10) 10_655 . ?
V2 Al2 O47 0(10) 10_655 . ?
V2 Al2 O47 0(10) 10_655 10_655 ?
V2 Al2 O23 0(10) 10_655 . ?
O25 Al2 W1 39.19(13) . . ?
O25 Al2 W1 39.19(13) 10_655 . ?
O25 Al2 O25 75.5(3) . 10_655 ?
O25 Al2 O23 77.16(19) . . ?
O25 Al2 O23 77.16(19) 10_655 . ?
O54 Al2 W1 82.9(3) . . ?
O54 Al2 O25 93.4(3) . . ?
O54 Al2 O25 93.4(3) . 10_655 ?
O54 Al2 O47 99.3(2) . . ?
O54 Al2 O47 99.3(2) . 10_655 ?
O54 Al2 O23 168.0(3) . . ?
O47 Al2 W1 129.19(16) . . ?
O47 Al2 W1 129.19(16) 10_655 . ?
O47 Al2 O25 161.4(2) 10_655 . ?
O47 Al2 O25 90.3(2) . . ?
O47 Al2 O25 161.4(2) . 10_655 ?
O47 Al2 O25 90.3(2) 10_655 10_655 ?
O47 Al2 O47 100.8(3) 10_655 . ?
O47 Al2 O23 88.24(19) 10_655 . ?
O47 Al2 O23 88.24(19) . . ?
O23 Al2 W1 85.11(18) . . ?
O32 P1 O32 109.7(3) 15_556 . ?
O32 P1 O28 109.4(2) 15_556 15_556 ?
O32 P1 O28 109.4(2) . . ?
O32 P1 O28 109.5(2) 15_556 . ?
O32 P1 O28 109.5(2) . 15_556 ?
O28 P1 O28 109.2(3) . 15_556 ?
O55 Al1 O55 86.6(4) 2_566 . ?
O44 Al1 O55 89.8(2) 2_566 . ?
O44 Al1 O55 89.8(2) . 2_566 ?
O44 Al1 O55 175.8(2) . . ?
O44 Al1 O55 175.8(2) 2_566 2_566 ?
O44 Al1 O44 93.8(3) . 2_566 ?
O33 Al1 O55 87.3(2) . 2_566 ?
O33 Al1 O55 87.3(2) 2_566 . ?
O33 Al1 O55 89.6(2) 2_566 2_566 ?
O33 Al1 O55 89.6(2) . . ?
O33 Al1 O44 90.59(19) 2_566 . ?
O33 Al1 O44 90.59(19) . 2_566 ?
O33 Al1 O44 92.3(2) 2_566 2_566 ?
O33 Al1 O44 92.3(2) . . ?
O33 Al1 O33 175.7(3) 2_566 . ?
Al10 Al10 W1 0(10) 10_655 . ?
Al10 Al10 O53 0(10) 10_655 . ?
Al10 Al10 O54 0(10) 10_655 . ?
Al10 Al10 O29 0(10) 10_655 10_655 ?
Al10 Al10 O29 0(10) 10_655 . ?
Al10 Al10 O29A 0(10) 10_655 . ?
Al10 Al10 O29A 0(10) 10_655 10_655 ?
O53 Al10 W1 23.7(3) . . ?
O53 Al10 O54 106.8(4) . . ?
O53 Al10 O29 114.6(9) . 10_655 ?
O53 Al10 O29 114.6(9) . . ?
O53 Al10 O29A 95.4(13) . . ?
O53 Al10 O29A 95.4(13) . 10_655 ?
O54 Al10 W1 83.1(2) . . ?
O29 Al10 W1 124.3(9) 10_655 . ?
O29 Al10 W1 124.3(9) . . ?
O29 Al10 O54 108.3(6) . . ?
O29 Al10 O54 108.3(6) 10_655 . ?
O29 Al10 O29 103.9(15) . 10_655 ?
O29 Al10 O29A 112.3(8) . 10_655 ?
O29 Al10 O29A 19.4(7) 10_655 10_655 ?
O29A Al10 W1 107.5(11) . . ?
O29A Al10 W1 107.5(11) 10_655 . ?
O29A Al10 O54 119.0(10) 10_655 . ?
O29A Al10 O54 119.0(10) . . ?
O29A Al10 O29A 114.2(14) . 10_655 ?
O33 Al3 O21 92.6(2) . . ?
O33 Al3 O25 91.7(2) . . ?
O33 Al3 O23 171.6(2) . . ?
O21 Al3 O25 78.0(2) . . ?
O21 Al3 O23 81.3(2) . . ?
O25 Al3 O23 81.4(2) . . ?
O27 Al3 O33 93.8(2) . . ?
O27 Al3 O21 167.7(2) . . ?
O27 Al3 O25 91.3(2) . . ?
O27 Al3 O15 99.5(2) . . ?
O27 Al3 O23 91.1(2) . . ?
O15 Al3 O33 94.9(2) . . ?
O15 Al3 O21 90.4(2) . . ?
O15 Al3 O25 167.0(2) . . ?
O15 Al3 O23 91.0(2) . . ?
O15 Al4 O15 88.6(3) 10_655 . ?
O15 Al4 O35 92.3(2) . . ?
O15 Al4 O35 92.3(2) 10_655 . ?
O15 Al4 O16 95.05(19) . . ?
O15 Al4 O16 95.05(19) 10_655 . ?
O24 Al4 O15 175.6(2) . 10_655 ?
O24 Al4 O15 175.6(2) 10_655 . ?
O24 Al4 O15 88.71(17) . . ?
O24 Al4 O15 88.71(17) 10_655 10_655 ?
O24 Al4 O35 91.2(2) 10_655 . ?
O24 Al4 O35 91.2(2) . . ?
O24 Al4 O24 93.7(3) . 10_655 ?
O24 Al4 O16 81.73(19) 10_655 . ?
O24 Al4 O16 81.73(19) . . ?
O16 Al4 O35 169.7(3) . . ?
O16 Al5 O23 108.1(3) . . ?
O31 Al5 O16 111.42(19) . . ?
O31 Al5 O16 111.42(19) 10_655 . ?
O31 Al5 O23 107.6(2) . . ?
O31 Al5 O23 107.6(2) 10_655 . ?
O31 Al5 O31 110.5(3) 10_655 . ?
O47 Al6 O48 91.4(2) . . ?
O47 Al6 O31 93.1(2) . . ?
O48 Al6 O31 174.9(2) . . ?
O27 Al6 O47 91.2(2) . . ?
O27 Al6 O48 88.0(2) . . ?
O27 Al6 O31 94.3(2) . . ?
O27 Al6 O46 177.8(2) . . ?
O27 Al6 O34 90.0(2) . . ?
O46 Al6 O47 87.8(2) . . ?
O46 Al6 O48 94.0(2) . . ?
O46 Al6 O31 83.8(2) . . ?
O46 Al6 O34 90.8(2) . . ?
O34 Al6 O47 175.6(2) . . ?
O34 Al6 O48 92.8(2) . . ?
O34 Al6 O31 82.6(2) . . ?
O40 Al7 O31 81.3(2) . . ?
O40 Al7 O46 95.9(2) . . ?
O40 Al7 O37 169.3(2) . . ?
O40 Al7 O50 94.0(2) . . ?
O1 Al7 O31 95.9(2) . . ?
O1 Al7 O40 93.0(2) . . ?
O1 Al7 O46 170.4(3) . . ?
O1 Al7 O37 78.1(3) . . ?
O1 Al7 O50 91.4(3) . . ?
O46 Al7 O31 82.1(2) . . ?
O46 Al7 O50 91.4(2) . . ?
O37 Al7 O31 93.6(2) . . ?
O37 Al7 O46 92.6(2) . . ?
O37 Al7 O50 92.2(3) . . ?
O50 Al7 O31 171.5(2) . . ?
O26 Al8 O31 92.91(19) . . ?
O26 Al8 O49 96.0(2) . . ?
O20 Al8 O26 76.5(2) . . ?
O20 Al8 O31 96.52(19) . . ?
O20 Al8 O49 93.5(2) . . ?
O20 Al8 O34 93.1(2) . . ?
O49 Al8 O31 167.9(2) . . ?
O40 Al8 O26 93.1(2) . . ?
O40 Al8 O20 169.0(2) . . ?
O40 Al8 O31 80.2(2) . . ?
O40 Al8 O49 91.2(2) . . ?
O40 Al8 O34 96.7(2) . . ?
O34 Al8 O26 167.1(2) . . ?
O34 Al8 O31 80.5(2) . . ?
O34 Al8 O49 92.2(2) . . ?
O24 Al9 O41 93.7(2) . . ?
O24 Al9 O26 166.0(2) . . ?
O24 Al9 O16 79.6(2) . . ?
O41 Al9 O16 168.0(2) . . ?
O30 Al9 O24 94.9(2) . . ?
O30 Al9 O41 88.8(2) . . ?
O30 Al9 O26 96.4(2) . . ?
O30 Al9 O20 172.3(3) . . ?
O30 Al9 O16 81.9(2) . . ?
O26 Al9 O41 94.9(2) . . ?
O26 Al9 O16 93.8(2) . . ?
O20 Al9 O24 92.6(2) . . ?
O20 Al9 O41 92.8(2) . . ?
O20 Al9 O26 76.0(2) . . ?
O20 Al9 O16 97.4(2) . . ?
W1 O44 Al1 138.7(3) . . ?
Al3 O33 Al1 133.6(2) . . ?
Al3 O21 W1 101.8(2) 10_655 . ?
Al3 O21 W1 101.8(2) . . ?
Al3 O21 Al3 99.5(3) . 10_655 ?
V2 O25 W1 101.8(2) 10_655 . ?
V2 O25 Al2 0.00(14) 10_655 . ?
Al2 O25 W1 101.8(2) . . ?
Al3 O25 V2 102.3(2) . 10_655 ?
Al3 O25 W1 104.8(2) . . ?
Al3 O25 Al2 102.3(2) . . ?
Al10 O53 W1 134.3(5) . . ?
Al10 O53 W1 134.3(5) 10_655 . ?
Al10 O53 Al10 0.0(2) 10_655 . ?
V2 O54 Al2 0.00(15) 10_655 . ?
V2 O54 Al10 128.5(4) 10_655 . ?
V2 O54 Al10 128.5(4) 10_655 10_655 ?
Al2 O54 Al10 128.5(4) . 10_655 ?
Al2 O54 Al10 128.5(4) . . ?
Al10 O54 Al10 0.00(5) . 10_655 ?
V2 O47 Al2 0.00(17) 10_655 . ?
V2 O47 Al6 138.7(3) 10_655 . ?
Al2 O47 Al6 138.7(3) . . ?
Al3 O27 Al6 135.7(3) . . ?
Al3 O15 Al4 136.2(2) . . ?
Al9 O24 Al4 103.7(2) . . ?
Al9 O30 Al9 104.1(3) 10_655 . ?
Al8 O26 Al9 102.5(2) . . ?
Al8 O20 Al9 103.5(2) . . ?
Al4 O16 Al9 95.0(2) . 10_655 ?
Al4 O16 Al9 95.0(2) . . ?
Al5 O16 Al4 120.2(3) . . ?
Al5 O16 Al9 123.4(2) . . ?
Al5 O16 Al9 123.4(2) . 10_655 ?
Al9 O16 Al9 92.1(3) . 10_655 ?
V2 O23 Al2 0.00(12) 10_655 . ?
Al3 O23 V2 97.3(2) . 10_655 ?
Al3 O23 V2 97.3(2) 10_655 10_655 ?
Al3 O23 Al2 97.3(2) . . ?
Al3 O23 Al2 97.3(2) 10_655 . ?
Al3 O23 Al3 96.3(3) 10_655 . ?
Al5 O23 V2 119.0(3) . 10_655 ?
Al5 O23 Al2 119.0(3) . . ?
Al5 O23 Al3 120.7(2) . . ?
Al5 O23 Al3 120.7(2) . 10_655 ?
Al5 O31 Al6 120.7(3) . . ?
Al5 O31 Al7 123.9(2) . . ?
Al5 O31 Al8 123.7(2) . . ?
Al6 O31 Al7 94.04(19) . . ?
Al6 O31 Al8 93.84(19) . . ?
Al7 O31 Al8 92.60(19) . . ?
Al8 O40 Al7 105.5(2) . . ?
Al7 O1 Al7 102.6(4) 10_655 . ?
Al6 O46 Al7 100.1(2) . . ?
Al7 O37 Al7 99.9(4) . 10_655 ?
W7 O32 W8 89.73(14) . 15_556 ?
W7 O32 W6 90.21(14) . 15_556 ?
W8 O32 W6 88.29(14) 15_556 15_556 ?
P1 O32 W7 125.3(2) . . ?
P1 O32 W8 125.9(2) . 15_556 ?
P1 O32 W6 125.9(2) . 15_556 ?
W3 O45 W5 123.4(2) . 15_556 ?
W7 O17 W3 150.8(3) . . ?
W7 O13 W8 151.9(3) . . ?
W3 O28 W4 87.84(15) . 15_556 ?
W3 O28 W5 90.12(14) . 15_556 ?
W5 O28 W4 90.56(14) 15_556 15_556 ?
P1 O28 W3 126.8(2) . . ?
P1 O28 W4 126.2(2) . 15_556 ?
P1 O28 W5 123.9(3) . 15_556 ?
W3 O19 W4 123.6(3) . 15_556 ?
W8 O12 W3 152.4(3) . . ?
W8 O11 W7 123.4(2) . 15_556 ?
W8 O8 W6 124.9(3) . . ?
W7 O9 W6 123.1(2) 15_556 . ?
W4 O6 W6 151.8(3) 15_556 . ?
W5 O5 W6 150.5(3) . . ?
W5 O22 W4 149.1(3) . 15_556 ?
W4 O3 W5 124.5(2) . . ?
Al8 O34 Al6 103.1(2) . . ?
Al10 O29 Al10 0.0(2) 10_655 . ?
Al10 O29A Al10 0.00(17) 10_655 . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
The number of water molecules given here is that found in this crystal, according 
to the number of electrons foundin the solvent mask. This number is somewhat higher 
than that determined by DSC.
;
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 -0.006 -0.004 -0.009 6959 2895 '288 H2O'
2 0.089 0.093 0.370 18 8 '0.75 H2O'
3 0.411 0.093 0.130 18 8 '0.75 H2O'
4 0.589 0.093 0.130 18 8 '0.75 H2O'
5 0.911 0.093 0.370 18 8 '0.75 H2O'
6 0.089 0.407 0.870 18 8 '0.75 H2O'
7 0.411 0.407 0.630 18 8 '0.75 H2O'
8 0.589 0.407 0.630 18 8 '0.75 H2O'
9 0.911 0.407 0.870 18 8 '0.75 H2O'
10 0.089 0.593 0.130 18 8 '0.75 H2O'
11 0.411 0.593 0.370 18 8 '0.75 H2O'
12 0.589 0.593 0.370 18 8 '0.75 H2O'
13 0.911 0.593 0.130 18 8 '0.75 H2O'
14 0.089 0.907 0.630 18 8 '0.75 H2O'
15 0.411 0.907 0.870 18 8 '0.75 H2O'
16 0.589 0.907 0.870 18 8 '0.75 H2O'
17 0.911 0.907 0.630 18 8 '0.75 H2O'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
