# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_test
_database_code_depnum_ccdc_archive 'CCDC 2047152'
loop_
_audit_author_name
_audit_author_address
'Sayaka Uchida'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C3 Cs2 K0.5 O68 P2 W18'
_chemical_formula_moiety         'C3 Cs2 K0.5 O68 P2 W18'
_chemical_formula_weight         4780.60
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      hexagonal
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
_space_group_IT_number           182
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 +Y,+X,-Z
5 -X,-X+Y,-Z
6 +X-Y,-Y,-Z
7 -X,-Y,1/2+Z
8 +Y,-X+Y,1/2+Z
9 +X-Y,+X,1/2+Z
10 -Y,-X,1/2-Z
11 +X,+X-Y,1/2-Z
12 -X+Y,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   17.2090(3)
_cell_length_b                   17.2090(6)
_cell_length_c                   28.5570(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_volume                     7324.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    67347
_cell_measurement_theta_min      1.695
_cell_measurement_theta_max      26.316
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            light-yellow
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.018
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4087.00
_exptl_absorpt_coefficient_mu    9.286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. z. otwinowski et al. acta cryst. (2003), a59, 228-234 ]
;
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  1.000

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61000
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_measurement_device_type  'rayonix-MX225-HS CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24097
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_theta_max         26.316
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_full        21.469
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6601
_reflns_number_gt                3530
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_max     0.814
_reflns_Friedel_fraction_full    1.000

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1532
_refine_ls_R_factor_gt           0.1008
_refine_ls_wR_factor_ref         0.3674
_refine_ls_wR_factor_gt          0.3464
_refine_ls_number_restraints     0
_refine_ls_number_reflns         6601
_refine_ls_number_parameters     92
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1842P)²+132.9796P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         6.32
_refine_diff_density_min         -2.44
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2700 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.48(14)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
K K 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.45841(12) 0.32811(14) 0.68388(6) 0.0763(6) Uani 1 1 d . . . . .
W2 W 0.67404(13) 0.54099(13) 0.68497(7) 0.0763(6) Uani 1 1 d . . . . .
W3 W 0.60165(17) 0.39978(19) 0.57803(5) 0.1006(7) Uani 1 1 d . . . . .
Cs1 Cs 0.6667 0.3333 0.45244(17) 0.0578(13) Uani 0.5 3 d S T P . .
Cs2 Cs 0.6667 0.3333 0.3182(3) 0.0774(18) Uani 0.5 3 d S T P . .
K1 K 0.0000 0.0000 0.7500 0.115(15) Uiso 0.5 6 d S . P . .
P1 P 0.6667 0.3333 0.6808(4) 0.056(3) Uani 1 3 d S T P . .
O1 O 0.663(4) 0.630(5) 0.6880(18) 0.20(2) Uiso 1 1 d . . . . .
O2 O 0.6919(15) 0.5577(15) 0.7512(9) 0.072(5) Uiso 1 1 d . . . . .
O3 O 0.667(2) 0.5024(19) 0.6234(8) 0.071(6) Uiso 1 1 d . . . . .
O4 O 0.551(3) 0.427(3) 0.5323(12) 0.110(10) Uiso 1 1 d . . . . .
O5 O 0.5645(16) 0.2926(18) 0.5518(8) 0.075(6) Uiso 1 1 d . . . . .
O6 O 0.6667 0.3333 0.6251(13) 0.067(8) Uiso 1 3 d S . P . .
O7 O 0.3707(14) 0.3428(14) 0.6708(6) 0.050(5) Uiso 1 1 d . . . . .
O8 O 0.5676(12) 0.2729(14) 0.6962(6) 0.050(4) Uiso 1 1 d . . . . .
O9 O 0.3993(15) 0.196(2) 0.6738(8) 0.073(5) Uiso 1 1 d . . . . .
O10 O 0.548(2) 0.4412(19) 0.6940(7) 0.068(5) Uiso 1 1 d . . . . .
O11 O 0.509(2) 0.356(2) 0.6186(10) 0.079(8) Uiso 1 1 d . . . . .
O100 O 0.166(9) 0.133(9) 0.665(5) 0.21(5) Uiso 0.5 1 d . . P . .
O200 O 0.835(3) 0.500(3) 0.4019(16) 0.066(11) Uiso 0.5 1 d . . P . .
C100 C 0.088(4) 0.135(4) 0.5347(19) 0.048(13) Uiso 0.5 1 d . . P . .


#==============================================================================
_computing_data_collection       'PAL rayonix-MX225-HS ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O7 1.69(2) . ?
W1 O10 1.80(3) . ?
W1 O2 1.88(3) 10_666 ?
W1 O9 2.00(3) . ?
W1 O11 2.01(3) . ?
W1 O8 2.52(2) . ?
W2 O1 1.64(7) . ?
W2 O9 1.85(3) 3_665 ?
W2 O3 1.86(2) . ?
W2 O2 1.91(3) . ?
W2 O10 2.00(3) . ?
W2 O8 2.21(2) 3_665 ?
W3 O4 1.76(3) . ?
W3 O5 1.79(3) . ?
W3 O11 1.81(3) . ?
W3 O3 2.02(3) . ?
W3 O5 2.08(3) 3_665 ?
W3 O6 2.38(2) . ?
W3 Cs1 4.087(5) . ?
Cs1 O200 3.22(5) 3_665 ?
Cs1 O200 3.22(5) . ?
Cs1 O200 3.22(5) 2_655 ?
Cs1 O5 3.23(2) 2_655 ?
Cs1 O5 3.23(2) 3_665 ?
Cs1 O5 3.23(2) . ?
Cs1 Cs2 3.835(8) . ?
Cs1 W3 4.087(5) 3_665 ?
Cs1 W3 4.087(5) 2_655 ?
Cs2 O200 3.74(5) 3_665 ?
Cs2 O200 3.74(5) . ?
Cs2 O200 3.74(5) 2_655 ?
Cs2 Cs2 3.893(14) 10_665 ?
P1 O8 1.551(19) 2_655 ?
P1 O8 1.551(19) 3_665 ?
P1 O8 1.551(19) . ?
P1 O6 1.59(4) . ?
O2 W1 1.88(3) 10_666 ?
O5 W3 2.08(3) 2_655 ?
O6 W3 2.38(2) 2_655 ?
O6 W3 2.38(2) 3_665 ?
O8 W2 2.21(2) 2_655 ?
O9 W2 1.85(3) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 W1 O10 102.4(10) . . ?
O7 W1 O2 100.6(9) . 10_666 ?
O10 W1 O2 90.4(10) . 10_666 ?
O7 W1 O9 99.0(11) . . ?
O10 W1 O9 158.3(10) . . ?
O2 W1 O9 89.3(10) 10_666 . ?
O7 W1 O11 93.9(10) . . ?
O10 W1 O11 81.8(11) . . ?
O2 W1 O11 164.8(10) 10_666 . ?
O9 W1 O11 93.1(11) . . ?
O7 W1 O8 167.6(8) . . ?
O10 W1 O8 89.6(9) . . ?
O2 W1 O8 82.1(8) 10_666 . ?
O9 W1 O8 68.9(8) . . ?
O11 W1 O8 84.7(9) . . ?
O1 W2 O9 97(2) . 3_665 ?
O1 W2 O3 111(2) . . ?
O9 W2 O3 83.7(12) 3_665 . ?
O1 W2 O2 84(2) . . ?
O9 W2 O2 91.9(10) 3_665 . ?
O3 W2 O2 164.6(10) . . ?
O1 W2 O10 102(2) . . ?
O9 W2 O10 160.9(10) 3_665 . ?
O3 W2 O10 88.0(11) . . ?
O2 W2 O10 91.5(9) . . ?
O1 W2 O8 167(2) . 3_665 ?
O9 W2 O8 78.7(9) 3_665 3_665 ?
O3 W2 O8 80.6(9) . 3_665 ?
O2 W2 O8 84.0(8) . 3_665 ?
O10 W2 O8 82.9(8) . 3_665 ?
O4 W3 O5 89.9(14) . . ?
O4 W3 O11 97.4(15) . . ?
O5 W3 O11 93.2(13) . . ?
O4 W3 O3 111.8(15) . . ?
O5 W3 O3 158.1(11) . . ?
O11 W3 O3 86.6(11) . . ?
O4 W3 O5 103.9(14) . 3_665 ?
O5 W3 O5 86.3(14) . 3_665 ?
O11 W3 O5 158.6(12) . 3_665 ?
O3 W3 O5 86.1(11) . 3_665 ?
O4 W3 O6 164.8(13) . . ?
O5 W3 O6 75.6(9) . . ?
O11 W3 O6 88.3(11) . . ?
O3 W3 O6 82.5(9) . . ?
O5 W3 O6 70.8(8) 3_665 . ?
O4 W3 Cs1 70.6(11) . . ?
O5 W3 Cs1 49.5(8) . . ?
O11 W3 Cs1 139.1(10) . . ?
O3 W3 Cs1 134.3(8) . . ?
O5 W3 Cs1 51.3(7) 3_665 . ?
O6 W3 Cs1 95.8(7) . . ?
O200 Cs1 O200 101.5(10) 3_665 . ?
O200 Cs1 O200 101.5(10) 3_665 2_655 ?
O200 Cs1 O200 101.5(10) . 2_655 ?
O200 Cs1 O5 90.3(9) 3_665 2_655 ?
O200 Cs1 O5 116.1(10) . 2_655 ?
O200 Cs1 O5 137.5(10) 2_655 2_655 ?
O200 Cs1 O5 137.5(10) 3_665 3_665 ?
O200 Cs1 O5 90.3(9) . 3_665 ?
O200 Cs1 O5 116.1(10) 2_655 3_665 ?
O5 Cs1 O5 48.6(7) 2_655 3_665 ?
O200 Cs1 O5 116.1(10) 3_665 . ?
O200 Cs1 O5 137.5(10) . . ?
O200 Cs1 O5 90.3(9) 2_655 . ?
O5 Cs1 O5 48.6(7) 2_655 . ?
O5 Cs1 O5 48.6(7) 3_665 . ?
O200 Cs1 Cs2 63.4(8) 3_665 . ?
O200 Cs1 Cs2 63.4(8) . . ?
O200 Cs1 Cs2 63.4(8) 2_655 . ?
O5 Cs1 Cs2 151.6(4) 2_655 . ?
O5 Cs1 Cs2 151.6(4) 3_665 . ?
O5 Cs1 Cs2 151.6(4) . . ?
O200 Cs1 W3 113.2(8) 3_665 3_665 ?
O200 Cs1 W3 91.2(8) . 3_665 ?
O200 Cs1 W3 139.8(8) 2_655 3_665 ?
O5 Cs1 W3 30.3(5) 2_655 3_665 ?
O5 Cs1 W3 24.9(5) 3_665 3_665 ?
O5 Cs1 W3 56.9(4) . 3_665 ?
Cs2 Cs1 W3 151.35(4) . 3_665 ?
O200 Cs1 W3 91.2(8) 3_665 2_655 ?
O200 Cs1 W3 139.8(8) . 2_655 ?
O200 Cs1 W3 113.2(9) 2_655 2_655 ?
O5 Cs1 W3 24.9(5) 2_655 2_655 ?
O5 Cs1 W3 56.9(4) 3_665 2_655 ?
O5 Cs1 W3 30.3(5) . 2_655 ?
Cs2 Cs1 W3 151.35(4) . 2_655 ?
W3 Cs1 W3 49.06(7) 3_665 2_655 ?
O200 Cs1 W3 139.8(8) 3_665 . ?
O200 Cs1 W3 113.2(8) . . ?
O200 Cs1 W3 91.2(8) 2_655 . ?
O5 Cs1 W3 56.9(4) 2_655 . ?
O5 Cs1 W3 30.3(5) 3_665 . ?
O5 Cs1 W3 24.9(5) . . ?
Cs2 Cs1 W3 151.35(4) . . ?
W3 Cs1 W3 49.06(7) 3_665 . ?
W3 Cs1 W3 49.06(7) 2_655 . ?
O200 Cs2 O200 83.6(11) 3_665 . ?
O200 Cs2 O200 83.6(11) 3_665 2_655 ?
O200 Cs2 O200 83.6(11) . 2_655 ?
O200 Cs2 Cs1 50.3(7) 3_665 . ?
O200 Cs2 Cs1 50.3(7) . . ?
O200 Cs2 Cs1 50.3(7) 2_655 . ?
O200 Cs2 Cs2 129.7(7) 3_665 10_665 ?
O200 Cs2 Cs2 129.7(7) . 10_665 ?
O200 Cs2 Cs2 129.7(7) 2_655 10_665 ?
Cs1 Cs2 Cs2 180.0 . 10_665 ?
O8 P1 O8 112.3(7) 2_655 3_665 ?
O8 P1 O8 112.3(7) 2_655 . ?
O8 P1 O8 112.3(7) 3_665 . ?
O8 P1 O6 106.4(8) 2_655 . ?
O8 P1 O6 106.4(8) 3_665 . ?
O8 P1 O6 106.4(8) . . ?
W1 O2 W2 161.4(14) 10_666 . ?
W2 O3 W3 145.8(16) . . ?
W3 O5 W3 122.4(12) . 2_655 ?
W3 O5 Cs1 105.6(10) . . ?
W3 O5 Cs1 98.4(9) 2_655 . ?
P1 O6 W3 124.5(7) . 2_655 ?
P1 O6 W3 124.5(7) . 3_665 ?
W3 O6 W3 91.1(10) 2_655 3_665 ?
P1 O6 W3 124.5(7) . . ?
W3 O6 W3 91.1(10) 2_655 . ?
W3 O6 W3 91.1(10) 3_665 . ?
P1 O8 W2 137.4(12) . 2_655 ?
P1 O8 W1 119.0(11) . . ?
W2 O8 W1 90.3(6) 2_655 . ?
W2 O9 W1 121.7(12) 2_655 . ?
W1 O10 W2 151.5(13) . . ?
W3 O11 W1 151.6(17) . . ?
Cs1 O200 Cs2 66.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W2 O3 W3 -122(3) . . . . ?
O9 W2 O3 W3 143(3) 3_665 . . . ?
O2 W2 O3 W3 69(6) . . . . ?
O10 W2 O3 W3 -20(3) . . . . ?
O8 W2 O3 W3 63(3) 3_665 . . . ?
O4 W3 O5 W3 175.2(18) . . . 2_655 ?
O11 W3 O5 W3 -87.4(15) . . . 2_655 ?
O3 W3 O5 W3 1(4) . . . 2_655 ?
O5 W3 O5 W3 71.2(16) 3_665 . . 2_655 ?
O6 W3 O5 W3 0.1(12) . . . 2_655 ?
Cs1 W3 O5 W3 111.0(16) . . . 2_655 ?
O4 W3 O5 Cs1 64.2(14) . . . . ?
O11 W3 O5 Cs1 161.7(11) . . . . ?
O3 W3 O5 Cs1 -110(3) . . . . ?
O5 W3 O5 Cs1 -39.7(11) 3_665 . . . ?
O6 W3 O5 Cs1 -110.9(9) . . . . ?
O8 P1 O6 W3 67.6(8) 2_655 . . 2_655 ?
O8 P1 O6 W3 -172.4(8) 3_665 . . 2_655 ?
O8 P1 O6 W3 -52.4(8) . . . 2_655 ?
O8 P1 O6 W3 -52.4(8) 2_655 . . 3_665 ?
O8 P1 O6 W3 67.6(8) 3_665 . . 3_665 ?
O8 P1 O6 W3 -172.4(8) . . . 3_665 ?
O8 P1 O6 W3 -172.4(8) 2_655 . . . ?
O8 P1 O6 W3 -52.4(8) 3_665 . . . ?
O8 P1 O6 W3 67.6(8) . . . . ?
O8 P1 O8 W2 -59(3) 2_655 . . 2_655 ?
O8 P1 O8 W2 173.2(12) 3_665 . . 2_655 ?
O6 P1 O8 W2 57.1(17) . . . 2_655 ?
O8 P1 O8 W1 173.2(7) 2_655 . . . ?
O8 P1 O8 W1 45.4(19) 3_665 . . . ?
O6 P1 O8 W1 -70.7(10) . . . . ?
O7 W1 O10 W2 -134(3) . . . . ?
O2 W1 O10 W2 125(3) 10_666 . . . ?
O9 W1 O10 W2 36(4) . . . . ?
O11 W1 O10 W2 -42(3) . . . . ?
O8 W1 O10 W2 43(3) . . . . ?
O4 W3 O11 W1 -154(4) . . . . ?
O5 W3 O11 W1 115(4) . . . . ?
O3 W3 O11 W1 -43(3) . . . . ?
O5 W3 O11 W1 27(6) 3_665 . . . ?
O6 W3 O11 W1 40(4) . . . . ?
Cs1 W3 O11 W1 137(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
# start Validation Reply Form
_vrf_PLAT602_test                
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........ ! Check
RESPONSE: Thermogravimetry and elemental analysis showed that 4.2 molecules of 
poly(ethylene glycol) (average MW of 400) and 3.6 water of crystallization 
existed per formula, which contribute to the large void volume.
In order to locate the polymer and water molecules in the voids as much as 
possible, we did not use the PLATON SQUEEZE tool, which is conventionally used 
to remove the residual electron densities in the voids.
;
_vrf_PLAT084_test                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.37 Report
RESPONSE: The crystals diffracted weakly especially at higher angles because 
of the intrinsic flexibility of the structure due to the large amounts of 
polymer and water molecules in the voids.
Diffraction data were collected for several crystals and all results were 
consistent with the structure model in this report.
;
# end Validation Reply Form
#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_25_sq
_database_code_depnum_ccdc_archive 'CCDC 2052968'
loop_
_audit_author_name
_audit_author_address
'Sayaka Uchida'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'Cs5 O62 P2 W18'
_chemical_formula_sum            'Cs5 O62 P2 W18'
_chemical_formula_weight         5027.79
_chemical_oxdiff_formula         Cs5P2W18O62
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   24.1713(15)
_cell_length_b                   16.5887(9)
_cell_length_c                   12.6541(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5073.9(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      29.1340
_cell_measurement_theta_min      2.4650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    22.174
_exptl_absorpt_correction_T_max  0.02812
_exptl_absorpt_correction_T_min  0.00877
_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 whitish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    3.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4266
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22778
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.193
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00   0.00   0.50   34.92    --    5.00  45.00  60.00   54
  2  ω      9.00  39.00   0.50   34.92    --  -14.80  45.00   0.00   60
  3  ω   -100.00 -73.00   0.50   34.92    --  -14.80  45.00   0.00   54
  4  ω    -98.00  45.00   0.50   34.92    --  -14.80  45.00 150.00  286
;
_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      0.0206256000
_diffrn_orient_matrix_UB_12      -0.0021662000
_diffrn_orient_matrix_UB_13      -0.0397342000
_diffrn_orient_matrix_UB_21      -0.0088788000
_diffrn_orient_matrix_UB_22      0.0376882000
_diffrn_orient_matrix_UB_23      -0.0203335000
_diffrn_orient_matrix_UB_31      0.0188718000
_diffrn_orient_matrix_UB_32      0.0200836000
_diffrn_orient_matrix_UB_33      0.0339404000
_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                3219
_reflns_number_total             5010
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         3.419
_refine_diff_density_min         -2.283
_refine_diff_density_rms         0.471
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     1300
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      0.948
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1237P)²+539.6894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2643
_refine_ls_wR_factor_ref         0.2956
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Restrained distances
 W8-O28 \\sim W7-O30 \\sim W7-O30
 with sigma of 0.02
 Cs2-O1 \\sim Cs2A-O1
 with sigma of 0.02
 Cs1-O7 \\sim Cs1A-O7
 with sigma of 0.02
 Cs1-O43 \\sim Cs1A-O43
 with sigma of 0.02
 Cs1-O66 \\sim Cs1A-O66
 with sigma of 0.02
 Cs3-O14 \\sim Cs3A-O14
 with sigma of 0.02
 Cs3-O28 \\sim Cs3A-O28
 with sigma of 0.02
 Cs3-O22 \\sim Cs3A-O22
 with sigma of 0.02
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
Uanis(Cs3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cs2A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
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. Others
 Sof(W7)=Sof(W6)=Sof(W9)=Sof(W10)=Sof(O15)=Sof(O30)=Sof(O84)=Sof(O66)=Sof(O21)=
 Sof(O45)=1-FVAR(1)
 Sof(W8)=Sof(O20)=Sof(O28)=Sof(O43)=Sof(O57)=Sof(O26)=Sof(O31)=Sof(O24)=0.5*(1-
 FVAR(2))
 Sof(W2)=Sof(O17)=Sof(O19)=Sof(O1)=Sof(O5)=Sof(O2)=Sof(O6)=Sof(O14)=0.5*FVAR(2)
 Sof(W4)=Sof(W5)=Sof(W3)=Sof(W1)=Sof(O22)=Sof(O12)=Sof(O7)=Sof(O9)=Sof(O3)=
 Sof(O4)=FVAR(1)
 Sof(Cs1A)=0.5*(1-FVAR(3))
 Sof(Cs1)=0.5*FVAR(3)
 Sof(Cs3A)=0.125*(1-FVAR(4))
 Sof(Cs3)=0.125*FVAR(4)
 Sof(Cs2A)=0.125*(1-FVAR(5))
 Sof(Cs2)=0.125*FVAR(5)
;
_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
W4 W 0.60419(18) 0.6370(3) 0.2679(2) 0.0350(7) Uani 0.658(3) 1 d . U P A 1
W5 W 0.68026(8) 0.63651(11) 0.51897(18) 0.0311(5) Uani 0.658(3) 1 d . U P A 1
W3 W 0.67403(10) 0.63638(12) 0.03598(19) 0.0406(6) Uani 0.658(3) 1 d . U P A 1
W1 W 0.67998(8) 0.45334(10) 0.35190(13) 0.0380(5) Uani 0.658(3) 1 d . U P A 1
W2 W 0.750000 0.45316(17) 0.11972(19) 0.0449(7) Uani 0.658(3) 2 d S TU P A 1
Cs2 Cs 0.750000 0.250000 -0.1499(9) 0.043(4) Uani 0.331(14) 4 d S TU P A 1
Cs3 Cs 0.750000 0.250000 0.5205(15) 0.065(6) Uani 0.30(2) 4 d S TU P A 1
P1 P 0.750000 0.6325(6) 0.2702(8) 0.0355(18) Uani 1 2 d S TU P . .
O18 O 0.6015(12) 0.750000 0.246(2) 0.043(4) Uani 1 2 d S TU P . .
O17 O 0.6875(19) 0.750000 0.543(3) 0.042(5) Uani 0.658(3) 2 d S TU P A 1
O19 O 0.663(2) 0.750000 0.034(4) 0.052(5) Uani 0.658(3) 2 d S TU P A 1
O16 O 0.6374(10) 0.6167(13) 0.6226(16) 0.056(4) Uani 1 1 d . U . . .
O13 O 0.6132(10) 0.6256(13) 0.1151(17) 0.057(3) Uani 1 1 d . U . . .
O23 O 0.6876(10) 0.5286(13) 0.4548(17) 0.055(3) Uani 1 1 d . U . . .
O11 O 0.6924(11) 0.5254(13) 0.0665(18) 0.061(3) Uani 1 1 d . U . . .
O22 O 0.6355(14) 0.3768(17) 0.397(3) 0.053(5) Uani 0.658(3) 1 d . U P A 1
O12 O 0.6298(14) 0.5245(18) 0.285(3) 0.050(4) Uani 0.658(3) 1 d . U P A 1
Cs1 Cs 0.5967(3) 0.750000 -0.2231(9) 0.053(2) Uani 0.67(3) 2 d S TU P A 1
Cs4 Cs 0.5929(2) 0.250000 0.2403(4) 0.0885(12) Uani 1 2 d S TU P . .
O1 O 0.750000 0.380(3) 0.021(4) 0.059(7) Uani 0.658(3) 2 d S TU P A 1
O7 O 0.6501(18) 0.611(2) -0.094(3) 0.058(5) Uani 0.658(3) 1 d . U P A 1
O5 O 0.750000 0.661(3) 0.001(3) 0.051(5) Uani 0.658(3) 2 d S TU P A 1
O2 O 0.750000 0.623(2) 0.600(4) 0.045(5) Uani 0.658(3) 2 d S TU P A 1
O8 O 0.5349(10) 0.6210(15) 0.276(2) 0.071(5) Uani 1 1 d . U . . .
W8 W 0.750000 0.4516(5) 0.3798(6) 0.0678(18) Uani 0.342(3) 2 d DS TU P A 2
W7 W 0.6803(2) 0.4531(3) 0.1467(4) 0.0650(14) Uani 0.342(3) 1 d D U P A 2
O10 O 0.750000 0.5344(16) 0.263(2) 0.048(3) Uani 1 2 d S TU P A .
W6 W 0.6796(2) 0.6370(3) -0.0210(5) 0.0642(14) Uani 0.342(3) 1 d . U P A 2
W9 W 0.6035(5) 0.6372(8) 0.2300(5) 0.058(2) Uani 0.342(3) 1 d . U P A 2
O9 O 0.6957(13) 0.6607(18) 0.214(2) 0.040(3) Uani 0.658(3) 1 d . U P A 1
O6 O 0.750000 0.657(2) 0.397(3) 0.042(4) Uani 0.658(3) 2 d S TU P A 1
W10 W 0.6744(3) 0.6359(4) 0.4632(6) 0.0670(15) Uani 0.342(3) 1 d . U P A 2
O3 O 0.6366(14) 0.660(2) 0.407(2) 0.043(4) Uani 0.658(3) 1 d . U P A 1
O4 O 0.6940(15) 0.409(2) 0.212(3) 0.053(4) Uani 0.658(3) 1 d . U P A 1
O14 O 0.750000 0.405(3) 0.395(4) 0.052(5) Uani 0.658(3) 2 d S TU P A 1
O15 O 0.688(3) 0.412(4) 0.271(5) 0.059(5) Uani 0.342(3) 1 d . U P A 2
O20 O 0.750000 0.411(6) 0.090(8) 0.057(6) Uani 0.342(3) 2 d S TU P A 2
O28 O 0.750000 0.375(5) 0.472(7) 0.069(8) Uani 0.342(3) 2 d DS TU P A 2
O30 O 0.639(3) 0.373(4) 0.107(6) 0.071(7) Uani 0.342(3) 1 d D U P A 2
O43 O 0.687(4) 0.750000 -0.044(8) 0.060(6) Uani 0.342(3) 2 d S TU P A 2
O57 O 0.667(4) 0.750000 0.450(5) 0.044(7) Uani 0.342(3) 2 d S TU P A 2
O84 O 0.626(3) 0.529(4) 0.217(5) 0.055(5) Uani 0.342(3) 1 d . U P A 2
O26 O 0.750000 0.621(6) -0.120(7) 0.064(6) Uani 0.342(3) 2 d S TU P A 2
O66 O 0.634(4) 0.625(4) -0.132(5) 0.063(6) Uani 0.342(3) 1 d . U P A 2
O21 O 0.700(3) 0.649(3) 0.283(5) 0.043(4) Uani 0.342(3) 1 d . U P A 2
O31 O 0.750000 0.661(5) 0.123(6) 0.053(5) Uani 0.342(3) 2 d S TU P A 2
O45 O 0.617(3) 0.634(4) 0.386(5) 0.054(4) Uani 0.342(3) 1 d . U P A 2
Cs1A Cs 0.5977(6) 0.750000 -0.279(3) 0.071(5) Uani 0.33(3) 2 d S TU P A 2
Cs3A Cs 0.750000 0.279(2) 0.575(3) 0.062(8) Uani 0.102(10) 2 d S TU P A 2
Cs2A Cs 0.7332(12) 0.2220(17) -0.080(2) 0.022(9) Uani 0.042(4) 1 d . U P A 2
O24 O 0.750000 0.640(4) 0.533(7) 0.044(6) Uani 0.342(3) 2 d S TU 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
W4 O18 1.895(6) . ?
W4 O13 1.96(2) . ?
W4 O12 1.98(3) . ?
W4 O8 1.70(3) . ?
W4 O9 2.35(3) . ?
W4 O3 1.96(3) . ?
W5 O17 1.915(8) . ?
W5 O16 1.70(2) . ?
W5 O23 1.97(2) . ?
W5 Cs1 4.275(9) 1_556 ?
W5 O2 1.99(2) . ?
W5 O6 2.31(3) . ?
W5 O3 1.81(3) . ?
W3 O19 1.903(7) . ?
W3 O13 1.79(2) . ?
W3 O11 1.93(2) . ?
W3 O7 1.80(3) . ?
W3 O5 1.933(13) . ?
W3 O9 2.34(3) . ?
W1 Cs3 4.335(10) 7_565 ?
W1 Cs3 4.335(10) 8_755 ?
W1 Cs3 4.335(10) 2_655 ?
W1 O23 1.81(2) . ?
W1 O22 1.76(3) . ?
W1 O12 1.89(3) . ?
W1 Cs4 4.220(3) 7_565 ?
W1 O10 2.43(2) . ?
W1 O4 1.95(3) . ?
W1 O14 1.95(3) . ?
W2 O11 1.96(2) 8_755 ?
W2 O11 1.96(2) . ?
W2 O1 1.75(5) . ?
W2 O10 2.26(3) . ?
W2 O4 1.93(4) 8_755 ?
W2 O4 1.93(4) . ?
Cs2 O1 3.05(5) . ?
Cs2 O1 3.05(5) 2_655 ?
Cs3 Cs3 0.00(4) 2_655 ?
Cs3 Cs3 0.00(4) 7_565 ?
Cs3 Cs3 0.00(4) 8_755 ?
Cs3 Cs4 5.196(14) 7_565 ?
Cs3 Cs4 5.196(14) 2_655 ?
Cs3 Cs4 5.196(14) 8_755 ?
Cs3 O14 3.02(6) . ?
Cs3 O14 3.02(6) 2_655 ?
P1 O10 1.63(3) . ?
P1 O9 1.57(3) 8_755 ?
P1 O9 1.57(3) . ?
P1 O6 1.65(4) . ?
P1 O21 1.26(6) . ?
P1 O21 1.26(6) 8_755 ?
P1 O31 1.92(8) . ?
O18 W9 1.883(13) 7_575 ?
O18 W9 1.883(13) . ?
O17 Cs1 3.68(4) 1_556 ?
O19 Cs1 3.63(4) . ?
O16 Cs1 3.11(2) 1_556 ?
O16 W10 2.23(2) . ?
O16 Cs1A 2.71(3) 1_556 ?
O13 W6 2.36(2) . ?
O13 W9 1.49(2) . ?
O23 W8 2.19(2) . ?
O23 W10 1.81(2) . ?
O11 W7 1.60(2) . ?
O11 W6 2.18(2) . ?
O22 Cs4 3.07(3) 7_565 ?
O22 Cs4 3.07(3) . ?
Cs1 O7 3.11(4) 7_575 ?
Cs1 O7 3.11(4) . ?
Cs4 Cs4 0.000(12) 7_565 ?
Cs4 O4 3.61(4) 7_565 ?
Cs4 O4 3.61(4) . ?
Cs4 O15 3.56(7) . ?
Cs4 O15 3.56(7) 7_565 ?
Cs4 O30 2.87(7) . ?
Cs4 O30 2.87(7) 7_565 ?
Cs4 Cs1A 4.634(17) 5_665 ?
Cs4 Cs3A 5.70(3) 2_655 ?
O8 W9 1.78(3) . ?
W8 O10 2.01(3) . ?
W8 O15 2.13(7) . ?
W8 O15 2.13(7) 8_755 ?
W8 O28 1.73(6) . ?
W8 Cs3A 3.78(3) . ?
W7 O15 1.73(7) . ?
W7 O20 1.96(6) . ?
W7 O30 1.73(6) . ?
W7 O84 2.02(7) . ?
W7 Cs2A 4.28(3) 7_565 ?
W6 O43 1.91(2) . ?
W6 O26 2.13(5) . ?
W6 O66 1.79(7) . ?
W6 O31 2.52(6) . ?
W9 O84 1.88(7) . ?
W9 O21 2.42(6) . ?
W9 O45 2.00(7) . ?
W10 O57 1.907(12) . ?
W10 O21 2.36(6) . ?
W10 O45 1.70(7) . ?
W10 Cs1A 4.20(3) 1_556 ?
W10 O24 2.03(4) . ?
O20 Cs2A 3.11(11) 7_565 ?
O20 Cs2A 3.11(11) 2_655 ?
O28 Cs3A 2.86(7) 2_655 ?
O28 Cs3A 2.06(7) . ?
O28 Cs3A 2.86(7) 7_565 ?
O30 Cs2A 3.65(8) 7_565 ?
O43 Cs1A 3.68(10) . ?
O66 Cs1A 2.93(8) . ?
Cs3A Cs2A 4.49(5) 1_556 ?
Cs3A Cs2A 4.49(5) 8_756 ?
Cs3A Cs2A 4.39(5) 7_566 ?
Cs3A Cs2A 4.39(5) 2_656 ?

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
O18 W4 O13 87.4(10) . . ?
O18 W4 O12 163.6(13) . . ?
O18 W4 O9 79.9(11) . . ?
O18 W4 O3 87.3(12) . . ?
O13 W4 O12 89.1(12) . . ?
O13 W4 O9 67.8(10) . . ?
O13 W4 O3 149.4(12) . . ?
O12 W4 O9 84.0(12) . . ?
O8 W4 O18 97.4(12) . . ?
O8 W4 O13 98.7(12) . . ?
O8 W4 O12 98.9(13) . . ?
O8 W4 O9 166.3(12) . . ?
O8 W4 O3 111.9(13) . . ?
O3 W4 O12 87.6(14) . . ?
O3 W4 O9 81.5(12) . . ?
O17 W5 O23 161.6(14) . . ?
O17 W5 Cs1 59.2(12) . 1_556 ?
O17 W5 O2 87.4(18) . . ?
O17 W5 O6 84.1(16) . . ?
O16 W5 O17 97.0(14) . . ?
O16 W5 O23 101.4(10) . . ?
O16 W5 Cs1 37.8(8) . 1_556 ?
O16 W5 O2 95.4(13) . . ?
O16 W5 O6 170.6(11) . . ?
O16 W5 O3 106.9(13) . . ?
O23 W5 Cs1 139.1(7) . 1_556 ?
O23 W5 O2 91.8(14) . . ?
O23 W5 O6 77.9(12) . . ?
O2 W5 Cs1 93.2(11) . 1_556 ?
O2 W5 O6 75.3(13) . . ?
O6 W5 Cs1 142.3(10) . 1_556 ?
O3 W5 O17 88.1(16) . . ?
O3 W5 O23 85.7(12) . . ?
O3 W5 Cs1 103.2(10) . 1_556 ?
O3 W5 O2 157.6(15) . . ?
O3 W5 O6 82.4(12) . . ?
O19 W3 O11 168.0(14) . . ?
O19 W3 O5 85(2) . . ?
O19 W3 O9 82.8(14) . . ?
O13 W3 O19 89.6(18) . . ?
O13 W3 O11 89.0(10) . . ?
O13 W3 O7 103.0(16) . . ?
O13 W3 O5 158.7(13) . . ?
O13 W3 O9 70.4(10) . . ?
O11 W3 O9 85.5(10) . . ?
O7 W3 O19 100.2(16) . . ?
O7 W3 O11 91.8(13) . . ?
O7 W3 O5 98.3(18) . . ?
O7 W3 O9 172.8(15) . . ?
O5 W3 O11 91.6(15) . . ?
O5 W3 O9 88.4(13) . . ?
Cs3 W1 Cs3 0.0 2_655 7_565 ?
Cs3 W1 Cs3 0.0 7_565 8_755 ?
Cs3 W1 Cs3 0.0 2_655 8_755 ?
O23 W1 Cs3 98.2(7) . 2_655 ?
O23 W1 Cs3 98.2(7) . 8_755 ?
O23 W1 Cs3 98.2(7) . 7_565 ?
O23 W1 O12 87.4(12) . . ?
O23 W1 Cs4 147.3(7) . 7_565 ?
O23 W1 O10 83.1(10) . . ?
O23 W1 O4 153.7(13) . . ?
O23 W1 O14 89.7(18) . . ?
O22 W1 Cs3 61.1(11) . 7_565 ?
O22 W1 Cs3 61.1(11) . 2_655 ?
O22 W1 Cs3 61.1(11) . 8_755 ?
O22 W1 O23 109.0(13) . . ?
O22 W1 O12 101.7(15) . . ?
O22 W1 Cs4 39.4(11) . 7_565 ?
O22 W1 O10 166.7(12) . . ?
O22 W1 O4 97.4(15) . . ?
O22 W1 O14 98.1(18) . . ?
O12 W1 Cs3 162.9(10) . 8_755 ?
O12 W1 Cs3 162.9(10) . 7_565 ?
O12 W1 Cs3 162.9(10) . 2_655 ?
O12 W1 Cs4 91.7(10) . 7_565 ?
O12 W1 O10 84.1(11) . . ?
O12 W1 O4 86.9(15) . . ?
O12 W1 O14 159.8(17) . . ?
Cs4 W1 Cs3 74.78(13) 7_565 2_655 ?
Cs4 W1 Cs3 74.78(13) 7_565 7_565 ?
Cs4 W1 Cs3 74.78(13) 7_565 8_755 ?
O10 W1 Cs3 112.6(5) . 8_755 ?
O10 W1 Cs3 112.6(5) . 7_565 ?
O10 W1 Cs3 112.6(5) . 2_655 ?
O10 W1 Cs4 129.4(6) . 7_565 ?
O4 W1 Cs3 94.8(11) . 8_755 ?
O4 W1 Cs3 94.8(11) . 7_565 ?
O4 W1 Cs3 94.8(11) . 2_655 ?
O4 W1 Cs4 58.6(11) . 7_565 ?
O4 W1 O10 70.8(12) . . ?
O4 W1 O14 86.9(19) . . ?
O14 W1 Cs3 37.2(14) . 7_565 ?
O14 W1 Cs3 37.2(14) . 2_655 ?
O14 W1 Cs3 37.2(14) . 8_755 ?
O14 W1 Cs4 101.3(16) . 7_565 ?
O14 W1 O10 75.7(15) . . ?
O11 W2 O11 90.7(14) . 8_755 ?
O11 W2 O10 85.0(8) . . ?
O11 W2 O10 85.0(8) 8_755 . ?
O1 W2 O11 100.4(13) . 8_755 ?
O1 W2 O11 100.4(13) . . ?
O1 W2 O10 172.2(18) . . ?
O1 W2 O4 99.5(15) . 8_755 ?
O1 W2 O4 99.5(15) . . ?
O4 W2 O11 160.0(12) . 8_755 ?
O4 W2 O11 86.8(13) 8_755 8_755 ?
O4 W2 O11 160.0(12) 8_755 . ?
O4 W2 O11 86.8(13) . . ?
O4 W2 O10 75.0(11) 8_755 . ?
O4 W2 O10 75.0(11) . . ?
O4 W2 O4 89(2) 8_755 . ?
O1 Cs2 O1 89.7(19) 2_655 . ?
Cs2 Cs3 Cs4 133.03(16) 1_556 2_655 ?
Cs2 Cs3 Cs4 133.03(16) 1_556 7_565 ?
Cs2 Cs3 Cs4 133.03(16) 1_556 8_755 ?
Cs3 Cs3 Cs2 0(10) 2_655 1_556 ?
Cs3 Cs3 Cs2 0(10) 7_565 1_556 ?
Cs3 Cs3 Cs2 0(10) 8_755 1_556 ?
Cs3 Cs3 Cs3 0(10) 7_565 8_755 ?
Cs3 Cs3 Cs3 0(10) 7_565 2_655 ?
Cs3 Cs3 Cs3 0(10) 2_655 8_755 ?
Cs3 Cs3 Cs4 0(10) 7_565 8_755 ?
Cs3 Cs3 Cs4 0(10) 8_755 2_655 ?
Cs3 Cs3 Cs4 0(10) 7_565 7_565 ?
Cs3 Cs3 Cs4 0(10) 7_565 2_655 ?
Cs3 Cs3 Cs4 0(10) 2_655 2_655 ?
Cs3 Cs3 Cs4 0(10) 8_755 7_565 ?
Cs3 Cs3 Cs4 0(10) 2_655 8_755 ?
Cs3 Cs3 Cs4 0(10) 8_755 8_755 ?
Cs3 Cs3 Cs4 0(10) 2_655 7_565 ?
Cs3 Cs3 O14 0(10) 7_565 . ?
Cs3 Cs3 O14 0(10) 2_655 . ?
Cs3 Cs3 O14 0(10) 2_655 2_655 ?
Cs3 Cs3 O14 0(10) 8_755 . ?
Cs3 Cs3 O14 0(10) 7_565 2_655 ?
Cs3 Cs3 O14 0(10) 8_755 2_655 ?
Cs4 Cs3 Cs4 0.00(10) 8_755 2_655 ?
Cs4 Cs3 Cs4 93.9(3) 7_565 2_655 ?
Cs4 Cs3 Cs4 93.9(3) 7_565 8_755 ?
O14 Cs3 Cs2 121.7(10) 2_655 1_556 ?
O14 Cs3 Cs2 121.7(10) . 1_556 ?
O14 Cs3 Cs4 69.0(7) 2_655 2_655 ?
O14 Cs3 Cs4 69.0(7) 2_655 8_755 ?
O14 Cs3 Cs4 69.0(7) . 8_755 ?
O14 Cs3 Cs4 69.0(7) . 2_655 ?
O14 Cs3 Cs4 69.0(7) 2_655 7_565 ?
O14 Cs3 Cs4 69.0(7) . 7_565 ?
O14 Cs3 O14 117(2) . 2_655 ?
O10 P1 O6 107.1(18) . . ?
O10 P1 O31 101(3) . . ?
O9 P1 O10 105.9(13) 8_755 . ?
O9 P1 O10 105.9(13) . . ?
O9 P1 O9 114(2) 8_755 . ?
O9 P1 O6 111.7(13) 8_755 . ?
O9 P1 O6 111.7(13) . . ?
O21 P1 O10 103(3) 8_755 . ?
O21 P1 O10 103(3) . . ?
O21 P1 O31 94(3) . . ?
O21 P1 O31 94(3) 8_755 . ?
W4 O18 W4 162.7(16) . 7_575 ?
W5 O17 W5 159(2) 7_575 . ?
W5 O17 Cs1 94.2(12) 7_575 1_556 ?
W5 O17 Cs1 94.2(12) . 1_556 ?
W3 O19 W3 164(3) 7_575 . ?
W3 O19 Cs1 94.3(12) 7_575 . ?
W3 O19 Cs1 94.3(12) . . ?
W5 O16 Cs1 122.6(10) . 1_556 ?
W5 O16 Cs1A 114.3(11) . 1_556 ?
W3 O13 W4 129.4(13) . . ?
W9 O13 W6 144.1(15) . . ?
W1 O23 W5 155.6(13) . . ?
W10 O23 W8 136.0(13) . . ?
W3 O11 W2 144.6(14) . . ?
W7 O11 W6 159.1(16) . . ?
W1 O22 Cs4 119.3(15) . 7_565 ?
W1 O22 Cs4 119.3(15) . . ?
Cs4 O22 Cs4 0.00(17) 7_565 . ?
W1 O12 W4 147.1(18) . . ?
O19 Cs1 O17 117.1(11) . 1_554 ?
O16 Cs1 O17 46.1(4) 7_574 1_554 ?
O16 Cs1 O17 46.1(4) 1_554 1_554 ?
O16 Cs1 O19 115.0(7) 7_574 . ?
O16 Cs1 O19 115.0(7) 1_554 . ?
O16 Cs1 O16 90.6(8) 1_554 7_574 ?
O16 Cs1 O7 136.6(9) 7_574 . ?
O16 Cs1 O7 70.7(8) 1_554 . ?
O16 Cs1 O7 136.6(9) 1_554 7_575 ?
O16 Cs1 O7 70.7(8) 7_574 7_575 ?
O7 Cs1 O17 100.0(9) . 1_554 ?
O7 Cs1 O17 100.0(9) 7_575 1_554 ?
O7 Cs1 O19 49.1(6) 7_575 . ?
O7 Cs1 O19 49.1(6) . . ?
O7 Cs1 O7 96.0(13) . 7_575 ?
O22 Cs4 O22 86.5(12) 7_565 . ?
O22 Cs4 Cs1 111.4(6) 7_565 5_665 ?
O22 Cs4 Cs1 111.4(6) . 5_665 ?
O22 Cs4 O4 109.7(9) 7_565 . ?
O22 Cs4 O4 109.7(9) . 7_565 ?
O22 Cs4 O4 48.5(8) . . ?
O22 Cs4 O4 48.5(8) 7_565 7_565 ?
O22 Cs4 O15 103.1(13) . 7_565 ?
O22 Cs4 O15 36.4(13) 7_565 7_565 ?
O22 Cs4 Cs1A 105.3(7) . 5_665 ?
O22 Cs4 Cs1A 105.3(7) 7_565 5_665 ?
O22 Cs4 Cs3A 40.6(7) 7_565 2_655 ?
O22 Cs4 Cs3A 49.8(7) . 2_655 ?
Cs1 Cs4 Cs1A 8.8(3) 5_665 5_665 ?
Cs1 Cs4 Cs3A 134.5(3) 5_665 2_655 ?
Cs4 Cs4 O22 0(10) 7_565 7_565 ?
Cs4 Cs4 O22 0(10) 7_565 . ?
Cs4 Cs4 Cs1 0(10) 7_565 5_665 ?
Cs4 Cs4 O4 0(10) 7_565 . ?
Cs4 Cs4 O4 0(10) 7_565 7_565 ?
Cs4 Cs4 O15 0(10) 7_565 . ?
Cs4 Cs4 O15 0(10) 7_565 7_565 ?
Cs4 Cs4 O30 0(10) 7_565 7_565 ?
Cs4 Cs4 O30 0(10) 7_565 . ?
Cs4 Cs4 Cs1A 0(10) 7_565 5_665 ?
Cs4 Cs4 Cs3A 0(10) 7_565 2_655 ?
O4 Cs4 Cs1 132.2(6) . 5_665 ?
O4 Cs4 Cs1 132.2(6) 7_565 5_665 ?
O4 Cs4 O4 93.6(12) . 7_565 ?
O4 Cs4 Cs1A 133.2(6) 7_565 5_665 ?
O4 Cs4 Cs1A 133.2(6) . 5_665 ?
O4 Cs4 Cs3A 71.6(7) . 2_655 ?
O4 Cs4 Cs3A 64.0(6) 7_565 2_655 ?
O15 Cs4 O15 98(2) 7_565 . ?
O30 Cs4 O15 110.4(19) 7_565 . ?
O30 Cs4 O15 43.7(17) . . ?
W2 O1 Cs2 179(3) . . ?
W3 O7 Cs1 116.0(15) . . ?
W3 O5 W3 144(2) . 8_755 ?
W5 O2 W5 116(2) . 8_755 ?
O23 W8 O23 86.9(11) 8_755 . ?
O23 W8 Cs3A 99.2(8) 8_755 . ?
O23 W8 Cs3A 99.2(8) . . ?
O10 W8 O23 85.4(8) . 8_755 ?
O10 W8 O23 85.4(8) . . ?
O10 W8 O15 75.0(18) . 8_755 ?
O10 W8 O15 75.0(18) . . ?
O10 W8 Cs3A 173.7(11) . . ?
O15 W8 O23 89(2) . . ?
O15 W8 O23 160.1(19) 8_755 . ?
O15 W8 Cs3A 100.6(18) . . ?
O15 W8 Cs3A 100.6(18) 8_755 . ?
O28 W8 O23 98(3) . . ?
O28 W8 O10 176(4) . . ?
O28 W8 O15 102(3) . . ?
O28 W8 Cs3A 2(4) . . ?
O11 W7 Cs4 152.1(9) . 7_565 ?
O11 W7 O15 149(2) . . ?
O11 W7 O20 83(3) . . ?
O11 W7 O30 120(3) . . ?
O11 W7 O84 86(2) . . ?
O11 W7 Cs2A 91.7(9) . 7_565 ?
Cs4 W7 Cs2A 78.0(4) 7_565 7_565 ?
O15 W7 O20 96(4) . . ?
O15 W7 O30 91(3) . . ?
O15 W7 O84 86(3) . . ?
O20 W7 O84 160(3) . . ?
O30 W7 O20 97(4) . . ?
O30 W7 O84 103(3) . . ?
W1 O10 W1 88.1(9) . 8_755 ?
W2 O10 W1 92.3(8) . . ?
W2 O10 W1 92.3(8) . 8_755 ?
P1 O10 W1 121.8(10) . 8_755 ?
P1 O10 W1 121.8(10) . . ?
P1 O10 W2 129.5(16) . . ?
P1 O10 W8 130.0(17) . . ?
O13 W6 O31 86.9(14) . . ?
O11 W6 O13 70.0(9) . . ?
O11 W6 O31 71(2) . . ?
O43 W6 O13 105(3) . . ?
O43 W6 O11 154(3) . . ?
O43 W6 O26 88(4) . . ?
O43 W6 O31 84(4) . . ?
O26 W6 O13 164(3) . . ?
O26 W6 O11 94(3) . . ?
O26 W6 O31 84(2) . . ?
O66 W6 O13 98(3) . . ?
O66 W6 O11 113(2) . . ?
O66 W6 O43 93(4) . . ?
O66 W6 O26 91(3) . . ?
O66 W6 O31 174(3) . . ?
O18 W9 O21 85.0(16) . . ?
O18 W9 O45 86(2) . . ?
O13 W9 O18 103.7(13) . . ?
O13 W9 O8 116.4(14) . . ?
O13 W9 O84 75(2) . . ?
O13 W9 O21 97.7(18) . . ?
O13 W9 O45 160(2) . . ?
O8 W9 O18 95.2(13) . . ?
O8 W9 O84 99(2) . . ?
O8 W9 O21 144.6(17) . . ?
O8 W9 O45 80(2) . . ?
O84 W9 O18 164(2) . . ?
O84 W9 O21 80(2) . . ?
O84 W9 O45 91(3) . . ?
O45 W9 O21 65(3) . . ?
W3 O9 W4 92.3(11) . . ?
P1 O9 W4 127.3(15) . . ?
P1 O9 W3 125.1(16) . . ?
W5 O6 W5 93.6(15) 8_755 . ?
P1 O6 W5 127.9(11) . . ?
P1 O6 W5 127.9(11) . 8_755 ?
O16 W10 O21 170.7(16) . . ?
O16 W10 Cs1A 35.4(6) . 1_556 ?
O23 W10 O16 89.1(10) . . ?
O23 W10 O57 170(2) . . ?
O23 W10 O21 89.4(16) . . ?
O23 W10 Cs1A 124.5(8) . 1_556 ?
O23 W10 O24 84(2) . . ?
O57 W10 O16 101(2) . . ?
O57 W10 O21 81(2) . . ?
O57 W10 O24 95(3) . . ?
O45 W10 O16 101(2) . . ?
O45 W10 O23 95(2) . . ?
O45 W10 O57 84(3) . . ?
O45 W10 O21 70(3) . . ?
O45 W10 O24 171(3) . . ?
O24 W10 O16 88(2) . . ?
O24 W10 O21 101(3) . . ?
W5 O3 W4 153(2) . . ?
W1 O4 Cs4 94.0(13) . . ?
W1 O4 Cs4 94.0(13) . 7_565 ?
W2 O4 W1 121.7(17) . . ?
W2 O4 Cs4 144.3(14) . 7_565 ?
W2 O4 Cs4 144.3(14) . . ?
Cs4 O4 Cs4 0.00(17) 7_565 . ?
W1 O14 W1 120(3) 8_755 . ?
W1 O14 Cs3 119.9(14) . . ?
W1 O14 Cs3 119.9(14) 8_755 2_655 ?
W1 O14 Cs3 119.9(14) . 2_655 ?
W1 O14 Cs3 119.9(14) . 7_565 ?
W1 O14 Cs3 119.9(14) 8_755 8_755 ?
W1 O14 Cs3 119.9(14) 8_755 7_565 ?
W1 O14 Cs3 119.9(14) 8_755 . ?
W1 O14 Cs3 119.9(14) . 8_755 ?
Cs3 O14 Cs3 0.0 . 8_755 ?
Cs3 O14 Cs3 0.0 . 7_565 ?
Cs3 O14 Cs3 0.0 2_655 7_565 ?
Cs3 O14 Cs3 0.0 8_755 2_655 ?
Cs3 O14 Cs3 0.0 . 2_655 ?
Cs3 O14 Cs3 0.0 8_755 7_565 ?
Cs4 O15 Cs4 0.00(17) 7_565 . ?
W8 O15 Cs4 139(3) . . ?
W7 O15 Cs4 97(3) . . ?
W7 O15 W8 123(4) . . ?
W7 O20 W7 119(6) 8_755 . ?
W8 O28 Cs3A 176(7) . . ?
Cs4 O30 Cs4 0.00(18) 7_565 . ?
Cs4 O30 Cs2A 108.4(19) 7_565 7_565 ?
Cs4 O30 Cs2A 108.4(19) . 7_565 ?
W7 O30 Cs4 127(4) . . ?
W6 O43 W6 159(6) 7_575 . ?
W6 O43 Cs1A 94(3) . . ?
W6 O43 Cs1A 94(3) 7_575 . ?
W9 O84 W7 146(4) . . ?
W6 O66 Cs1A 127(3) . . ?
P1 O21 W9 150(4) . . ?
P1 O21 W10 111(4) . . ?
W10 O21 W9 91(2) . . ?
P1 O31 W6 131(2) . . ?
P1 O31 W6 131(2) . 8_755 ?
W10 O45 W9 134(4) . . ?
O16 Cs1A O16 109.3(13) 1_554 7_574 ?
O16 Cs1A W6 80.1(6) 7_574 7_575 ?
O16 Cs1A W6 123.1(7) 1_554 7_575 ?
O16 Cs1A O43 99.3(12) 1_554 . ?
O16 Cs1A O43 99.3(11) 7_574 . ?
O16 Cs1A O66 66.7(13) 1_554 . ?
O16 Cs1A O66 66.7(13) 7_574 7_575 ?
O16 Cs1A O66 139.8(19) 7_574 . ?
O16 Cs1A O66 139.8(19) 1_554 7_575 ?
O66 Cs1A O43 46.2(15) . . ?
O66 Cs1A O43 46.2(15) 7_575 . ?
O66 Cs1A O66 91(3) 7_575 . ?
W8 Cs3A Cs2A 142.5(12) . 8_756 ?
O28 Cs3A W8 2(3) . . ?
O28 Cs3A W8 112(2) 2_655 . ?
O28 Cs3A Cs2A 105(2) 2_655 8_756 ?
O28 Cs3A Cs2A 141(3) . 8_756 ?
Cs2A Cs3A Cs2A 11.9(7) 2_656 8_756 ?
Cs2A Cs3A Cs2A 15.9(8) 7_566 8_756 ?

_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 -0.017 0.011 -0.019 1815 705 ' '
2 0.750 0.250 0.216 8 3 ' '
3 0.250 0.250 0.258 7 6 ' '
4 0.750 0.750 0.741 7 6 ' '
5 0.250 0.750 0.783 8 3 ' '

_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 1.836
_oxdiff_exptl_absorpt_empirical_full_min 0.452
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: water'
####################################################################### 
# 
# 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 2052969'
loop_
_audit_author_name
_audit_author_address
'Sayaka Uchida'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-12-29 deposited with the CCDC.	2021-04-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'Cs2 O62 P2 W18, 3(Cs)'
_chemical_formula_sum            'Cs5 O62 P2 W18'
_chemical_formula_weight         5027.79
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.261(5)
_cell_length_b                   30.571(8)
_cell_length_c                   28.331(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.688(8)
_cell_angle_gamma                90
_cell_volume                     14393(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38340
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.6670
_cell_measurement_theta_min      1.7313
_shelx_estimated_absorpt_T_max   0.146
_shelx_estimated_absorpt_T_min   0.146
_exptl_absorpt_coefficient_mu    15.633
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whitish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8532
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1588
_diffrn_reflns_av_unetI/netI     0.1174
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            109230
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.656
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn70 RC'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16627
_reflns_number_total             25084
_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       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         5.999
_refine_diff_density_min         -6.575
_refine_diff_density_rms         0.588
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.582
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         25084
_refine_ls_number_restraints     2263
_refine_ls_R_factor_all          0.1981
_refine_ls_R_factor_gt           0.1740
_refine_ls_restrained_S_all      1.537
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4477
_refine_ls_wR_factor_ref         0.4733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 W16-O42 \\sim W18-O42 \\sim W18-O3 \\sim W20-O3 \\sim W20-O27 \\sim W16-O27
 with sigma of 0.02
 W9-O11 \\sim O11-W19
 with sigma of 0.02
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
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O20) \\sim Ueq, Uanis(O42) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
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. Others
 Sof(Cs8)=1-FVAR(1)
 Sof(Cs1)=FVAR(1)
 Fixed Sof: Cs3(0.5) Cs5(0.5) Cs6(0.5) Cs7(0.5)
 Fixed X: O4(0.130509) O53(0.089609)
 Fixed Y: O4(0.69499) O53(0.46187)
 Fixed Z: O4(0.25023) O53(0.1741)
6.a Everything fixed:
 O4, O53
;
_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 0.46516(10) 0.60369(5) 0.24722(7) 0.0610(5) Uani 1 1 d . U . . .
W2 W 0.35497(11) 0.49954(5) 0.23623(7) 0.0633(5) Uani 1 1 d . U . . .
W3 W 0.04106(11) 0.60202(5) 0.17512(7) 0.0636(5) Uani 1 1 d . U . . .
W4 W 0.15261(12) 0.49811(5) 0.20494(10) 0.0791(6) Uani 1 1 d . U . . .
W5 W 0.14072(11) 0.69748(5) 0.18288(8) 0.0668(5) Uani 1 1 d . U . . .
W7 W 0.46088(12) 0.61403(8) 0.37788(8) 0.0816(6) Uani 1 1 d . U . . .
W8 W 0.13695(14) 0.70796(8) 0.31375(9) 0.0949(8) Uani 1 1 d . U . . .
W9 W 0.25240(15) 0.65530(11) 0.09899(9) 0.1065(9) Uani 1 1 d D U . . .
W10 W 0.15194(14) 0.51094(10) 0.33716(12) 0.1113(10) Uani 1 1 d . U . . .
W11 W 0.35228(12) 0.51057(8) 0.36849(9) 0.0855(7) Uani 1 1 d . U . . .
W12 W 0.36322(12) 0.69832(6) 0.22172(10) 0.0825(6) Uani 1 1 d . U . . .
W13 W 0.35695(14) 0.70767(8) 0.35210(11) 0.1058(9) Uani 1 1 d . U . . .
W14 W 0.15181(16) 0.55812(10) 0.09108(9) 0.1051(9) Uani 1 1 d . U . . .
W15 W 0.03780(13) 0.61400(9) 0.30624(9) 0.0912(7) Uani 1 1 d . U . . .
W16 W 0.14653(19) 0.58895(18) 0.43510(11) 0.1625(16) Uani 1 1 d D U . . .
W18 W 0.2461(2) 0.68190(16) 0.44314(10) 0.1675(17) Uani 1 1 d D U . . .
W19 W 0.35738(15) 0.56166(11) 0.12483(8) 0.1029(9) Uani 1 1 d D U . . .
W20 W 0.34939(19) 0.58719(16) 0.46881(9) 0.1505(16) Uani 1 1 d D U . . .
Cs1 Cs 0.2469(7) 0.5775(4) 0.6988(6) 0.149(5) Uani 0.55(2) 1 d . U P A 1
Cs2 Cs 0.3130(2) 0.26791(15) 0.3679(2) 0.1277(17) Uani 1 1 d . . . . .
Cs3 Cs 0.2528(3) 0.57755(18) 0.8501(3) 0.0773(17) Uani 0.5 1 d . . P . .
Cs4 Cs 0.8034(3) 0.78470(18) 0.4215(2) 0.1250(15) Uani 1 1 d . . . . .
Cs5 Cs 0.5487(5) 0.5161(4) 0.4811(3) 0.129(3) Uani 0.5 1 d . U P . .
Cs6 Cs 0.2276(6) 0.5727(3) 0.5822(3) 0.117(3) Uani 0.5 1 d . U P . .
Cs7 Cs 0.2851(8) 0.5642(4) -0.0182(3) 0.144(4) Uani 0.5 1 d . U P . .
Cs8 Cs 0.2535(5) 0.5537(4) 0.7256(5) 0.096(4) Uani 0.45(2) 1 d . U P A 2
P1 P 0.2510(6) 0.5999(3) 0.2087(4) 0.0535(18) Uani 1 1 d . U . . .
P2 P 0.2486(8) 0.6132(5) 0.3456(4) 0.079(2) Uani 1 1 d . U . . .
O1 O 0.415(2) 0.4571(10) 0.2461(14) 0.091(6) Uani 1 1 d . U . . .
O2 O 0.5682(18) 0.5935(9) 0.2530(15) 0.085(6) Uani 1 1 d . U . . .
O3 O 0.325(3) 0.6450(11) 0.4882(12) 0.187(6) Uani 1 1 d D U . . .
O4 O 0.130509 0.694990 0.250230 0.038 Uani 1 1 d . U . . .
O5 O 0.1605(16) 0.5002(12) 0.2739(14) 0.090(4) Uani 1 1 d . U . . .
O6 O 0.3768(19) 0.6993(10) 0.2887(14) 0.088(4) Uani 1 1 d . U . . .
O7 O 0.4725(17) 0.6178(10) 0.3109(12) 0.072(4) Uani 1 1 d . U . . .
O8 O 0.3383(17) 0.5015(9) 0.3001(12) 0.069(4) Uani 1 1 d . U . . .
O9 O 0.2581(18) 0.4724(8) 0.2183(14) 0.084(4) Uani 1 1 d . U . . .
O10 O 0.068(2) 0.5894(12) 0.1160(12) 0.086(5) Uani 1 1 d . U . . .
O11 O 0.345(2) 0.6195(9) 0.0834(15) 0.115(4) Uani 1 1 d D U . . .
O12 O 0.256(2) 0.5344(14) 0.0860(11) 0.100(4) Uani 1 1 d . U . . .
O13 O 0.420(2) 0.5915(12) 0.1732(12) 0.086(5) Uani 1 1 d . U . . .
O14 O 0.424(2) 0.4801(14) 0.4045(14) 0.101(5) Uani 1 1 d . U . . .
O15 O -0.0603(17) 0.5891(8) 0.1447(11) 0.067(5) Uani 1 1 d . U . . .
O16 O -0.055(2) 0.6047(16) 0.3044(19) 0.125(7) Uani 1 1 d . U . . .
O17 O 0.557(2) 0.6057(12) 0.4130(13) 0.097(5) Uani 1 1 d . U . . .
O18 O 0.3286(15) 0.6282(8) 0.2329(9) 0.054(3) Uani 1 1 d . U . . .
O19 O 0.2493(19) 0.5929(10) 0.1485(11) 0.073(3) Uani 1 1 d . U . . .
O20 O 0.1813(18) 0.6794(11) 0.1241(11) 0.078(4) Uani 1 1 d . U . . .
O21 O 0.3222(18) 0.6758(10) 0.1524(12) 0.080(4) Uani 1 1 d . U . . .
O22 O 0.349(2) 0.5131(11) 0.1684(12) 0.085(5) Uani 1 1 d . U . . .
O23 O 0.1595(15) 0.5117(12) 0.1368(13) 0.088(4) Uani 1 1 d . U . . .
O24 O 0.244(2) 0.6149(16) 0.3984(12) 0.107(3) Uani 1 1 d . U . . .
O25 O 0.423(2) 0.6091(15) 0.4349(12) 0.111(4) Uani 1 1 d . U . . .
O26 O 0.166(3) 0.7000(18) 0.3848(14) 0.143(6) Uani 1 1 d . U . . .
O27 O 0.2473(7) 0.5688(19) 0.4792(13) 0.174(5) Uani 1 1 d D U . . .
O28 O 0.2490(19) 0.4825(13) 0.3622(15) 0.101(4) Uani 1 1 d . U . . .
O29 O 0.2498(17) 0.5632(10) 0.3341(9) 0.068(3) Uani 1 1 d . U . . .
O30 O 0.1779(16) 0.6367(10) 0.3191(8) 0.065(3) Uani 1 1 d . U . . .
O31 O 0.3247(17) 0.6355(10) 0.3425(10) 0.073(3) Uani 1 1 d . U . . .
O32 O 0.4154(18) 0.5567(10) 0.3648(11) 0.072(4) Uani 1 1 d . U . . .
O33 O 0.0757(19) 0.5552(13) 0.3045(15) 0.098(5) Uani 1 1 d . U . . .
O34 O 0.0816(17) 0.5419(10) 0.1979(14) 0.081(5) Uani 1 1 d . U . . .
O35 O 0.4564(17) 0.6628(10) 0.2334(13) 0.077(4) Uani 1 1 d . U . . .
O36 O 0.0414(15) 0.6612(8) 0.1639(9) 0.058(4) Uani 1 1 d . U . . .
O37 O 0.0402(19) 0.6757(13) 0.3127(12) 0.088(4) Uani 1 1 d . U . . .
O38 O 0.2502(15) 0.5534(8) 0.2302(10) 0.059(3) Uani 1 1 d . U . . .
O39 O 0.1807(15) 0.6222(8) 0.2122(10) 0.053(3) Uani 1 1 d . U . . .
O40 O 0.2530(15) 0.7077(8) 0.2110(11) 0.062(4) Uani 1 1 d . U . . .
O41 O 0.435(3) 0.5463(19) 0.1002(15) 0.132(7) Uani 1 1 d . U . . .
O42 O 0.152(3) 0.6508(8) 0.451(3) 0.209(5) Uani 1 1 d D U . . .
O43 O 0.095(3) 0.5342(18) 0.0438(14) 0.130(7) Uani 1 1 d . U . . .
O44 O 0.4278(16) 0.5499(8) 0.2568(11) 0.063(4) Uani 1 1 d . U . . .
O45 O 0.2519(18) 0.7181(10) 0.3155(13) 0.090(4) Uani 1 1 d . U . . .
O46 O 0.092(2) 0.7562(14) 0.3178(16) 0.120(7) Uani 1 1 d . U . . .
O47 O 0.3898(18) 0.7483(11) 0.2195(19) 0.117(7) Uani 1 1 d . U . . .
O48 O 0.1009(17) 0.7472(9) 0.1639(13) 0.075(6) Uani 1 1 d . U . . .
O49 O 0.338(2) 0.5345(17) 0.4275(13) 0.115(4) Uani 1 1 d . U . . .
O50 O 0.160(2) 0.5363(17) 0.3988(15) 0.123(5) Uani 1 1 d . U . . .
O51 O 0.396(2) 0.7608(13) 0.3721(19) 0.139(7) Uani 1 1 d . U . . .
O52 O 0.327(3) 0.6977(16) 0.4130(16) 0.135(5) Uani 1 1 d . U . . .
O53 O 0.089609 0.461870 0.174100 0.101 Uani 1 1 d . U . . .
O54 O 0.188(3) 0.6281(17) 0.0643(15) 0.119(4) Uani 1 1 d . U . . .
O55 O 0.078(3) 0.620(2) 0.3848(13) 0.155(6) Uani 1 1 d . U . . .
O56 O 0.253(3) 0.733(3) 0.482(2) 0.206(10) Uani 1 1 d . U . . .
O57 O 0.450(2) 0.6734(12) 0.3864(14) 0.104(4) Uani 1 1 d . U . . .
O58 O 0.405(3) 0.561(2) 0.5255(16) 0.169(9) Uani 1 1 d . U . . .
O59 O 0.080(3) 0.566(3) 0.4716(16) 0.179(7) Uani 1 1 d . U . . .
O60 O 0.089(2) 0.4662(15) 0.338(2) 0.137(7) Uani 1 1 d . U . . .
O61 O 0.246(3) 0.6996(13) 0.0397(13) 0.119(10) Uani 1 1 d . U . . .
O62 O 0.0361(11) 0.6061(8) 0.2286(9) 0.051(3) 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 O2 1.77(3) . ?
W1 O7 1.82(3) . ?
W1 O13 2.06(4) . ?
W1 O18 2.40(2) . ?
W1 O35 1.85(3) . ?
W1 O44 1.81(3) . ?
W2 O1 1.63(3) . ?
W2 O8 1.91(3) . ?
W2 O9 1.81(3) . ?
W2 O22 1.94(3) . ?
W2 O38 2.42(2) . ?
W2 O44 1.97(3) . ?
W3 O10 1.90(3) . ?
W3 O15 1.77(3) . ?
W3 O34 2.01(3) . ?
W3 O36 1.84(2) . ?
W3 O39 2.43(3) . ?
W3 O62 1.55(3) . ?
W4 O5 1.92(4) . ?
W4 O9 1.92(3) . ?
W4 O23 2.01(4) . ?
W4 O34 1.79(3) . ?
W4 O38 2.36(3) . ?
W4 O53 1.6309(19) . ?
W5 O4 1.965(2) . ?
W5 O20 2.05(3) . ?
W5 O36 1.99(3) . ?
W5 O39 2.48(2) . ?
W5 O40 1.91(3) . ?
W5 O48 1.69(3) . ?
W7 O7 1.97(3) . ?
W7 O17 1.70(3) . ?
W7 O25 1.91(4) . ?
W7 O31 2.39(3) . ?
W7 O32 1.91(3) . ?
W7 O57 1.85(3) . ?
W8 O4 1.816(2) . ?
W8 O26 1.95(4) . ?
W8 O30 2.28(3) . ?
W8 O37 1.93(4) . ?
W8 O45 2.00(3) . ?
W8 O46 1.68(3) . ?
W9 O11 2.08(3) . ?
W9 O19 2.38(3) . ?
W9 O20 1.74(3) . ?
W9 O21 1.77(4) . ?
W9 O54 1.51(5) . ?
W9 O61 2.14(4) . ?
W10 O5 1.87(4) . ?
W10 O28 1.85(3) . ?
W10 O29 2.34(3) . ?
W10 O33 1.94(3) . ?
W10 O50 1.88(5) . ?
W10 O60 1.75(4) . ?
W11 Cs5 4.219(8) 3_666 ?
W11 O8 1.91(3) . ?
W11 O14 1.66(3) . ?
W11 O28 1.94(3) . ?
W11 O29 2.39(3) . ?
W11 O32 1.80(3) . ?
W11 O49 1.90(4) . ?
W12 O6 1.85(4) . ?
W12 O18 2.27(2) . ?
W12 O21 2.02(4) . ?
W12 O35 1.90(3) . ?
W12 O40 1.87(2) . ?
W12 O47 1.60(3) . ?
W13 O6 1.93(4) . ?
W13 O31 2.27(3) . ?
W13 O45 1.86(3) . ?
W13 O51 1.79(4) . ?
W13 O52 1.95(5) . ?
W13 O57 1.94(3) . ?
W14 O10 2.01(3) . ?
W14 O12 1.97(4) . ?
W14 O19 2.26(3) . ?
W14 O23 1.90(4) . ?
W14 O43 1.60(4) . ?
W14 O54 2.41(5) . ?
W15 O16 1.62(4) . ?
W15 O30 2.45(3) . ?
W15 O33 1.92(4) . ?
W15 O37 1.90(4) . ?
W15 O55 2.15(4) . ?
W15 O62 2.21(3) . ?
W16 O24 2.34(4) . ?
W16 O27 1.947(18) . ?
W16 O42 1.94(2) . ?
W16 O50 1.96(6) . ?
W16 O55 1.85(3) . ?
W16 O59 1.88(5) . ?
W18 O3 1.949(18) . ?
W18 O24 2.40(4) . ?
W18 O26 1.92(4) . ?
W18 O42 1.95(2) . ?
W18 O52 1.89(6) . ?
W18 O56 1.89(5) . ?
W19 O11 2.10(3) . ?
W19 O12 1.99(4) . ?
W19 O13 1.76(4) . ?
W19 O19 2.35(3) . ?
W19 O22 1.96(4) . ?
W19 O41 1.73(3) . ?
W20 Cs5 3.705(10) 3_666 ?
W20 O3 1.934(19) . ?
W20 O24 2.46(3) . ?
W20 O25 1.90(5) . ?
W20 O27 1.95(2) . ?
W20 O49 1.97(5) . ?
W20 O58 1.82(4) . ?
Cs3 Cs7 3.645(11) 1_556 ?
Cs5 Cs5 2.43(2) 3_666 ?
Cs5 Cs6 5.408(12) 3_666 ?
Cs5 O14 2.83(4) . ?
Cs5 O14 3.15(4) 3_666 ?
Cs5 O17 3.38(4) . ?
Cs5 O25 3.61(4) . ?
Cs5 O32 3.69(3) . ?
Cs5 O49 3.58(4) . ?
Cs5 O49 3.19(3) 3_666 ?
Cs5 O58 2.50(7) 3_666 ?
Cs6 O27 3.03(4) . ?
Cs6 O59 3.47(5) . ?
Cs7 O11 3.26(5) . ?
Cs7 O12 3.26(3) . ?
Cs7 O41 3.68(5) . ?
Cs7 O54 3.77(5) . ?
P1 O18 1.59(3) . ?
P1 O19 1.71(3) . ?
P1 O38 1.55(3) . ?
P1 O39 1.42(3) . ?
P2 O24 1.52(4) . ?
P2 O29 1.56(4) . ?
P2 O30 1.44(3) . ?
P2 O31 1.50(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
O2 W1 O7 98.7(16) . . ?
O2 W1 O13 98.8(16) . . ?
O2 W1 O18 170.7(13) . . ?
O2 W1 O35 102.3(13) . . ?
O2 W1 O44 102.5(13) . . ?
O7 W1 O13 162.5(12) . . ?
O7 W1 O18 84.1(11) . . ?
O7 W1 O35 87.7(15) . . ?
O13 W1 O18 78.7(11) . . ?
O35 W1 O13 88.5(15) . . ?
O35 W1 O18 68.9(11) . . ?
O44 W1 O7 89.9(13) . . ?
O44 W1 O13 86.4(14) . . ?
O44 W1 O18 86.3(10) . . ?
O44 W1 O35 155.2(12) . . ?
O1 W2 O8 96.4(16) . . ?
O1 W2 O9 100.1(15) . . ?
O1 W2 O22 101.7(17) . . ?
O1 W2 O38 168.0(16) . . ?
O1 W2 O44 104.4(15) . . ?
O8 W2 O22 161.9(11) . . ?
O8 W2 O38 75.1(10) . . ?
O8 W2 O44 86.7(12) . . ?
O9 W2 O8 85.2(15) . . ?
O9 W2 O22 91.2(16) . . ?
O9 W2 O38 71.1(10) . . ?
O9 W2 O44 155.0(11) . . ?
O22 W2 O38 86.9(11) . . ?
O22 W2 O44 89.2(14) . . ?
O44 W2 O38 83.9(10) . . ?
O10 W3 O34 87.1(15) . . ?
O10 W3 O39 88.7(12) . . ?
O15 W3 O10 88.5(15) . . ?
O15 W3 O34 99.5(12) . . ?
O15 W3 O36 100.6(11) . . ?
O15 W3 O39 176.3(12) . . ?
O34 W3 O39 82.8(10) . . ?
O36 W3 O10 91.9(14) . . ?
O36 W3 O34 159.9(12) . . ?
O36 W3 O39 77.1(9) . . ?
O62 W3 O10 167.0(13) . . ?
O62 W3 O15 100.7(13) . . ?
O62 W3 O34 82.3(14) . . ?
O62 W3 O36 95.3(12) . . ?
O62 W3 O39 82.4(9) . . ?
O5 W4 O9 90.6(14) . . ?
O5 W4 O23 164.5(15) . . ?
O5 W4 O38 79.6(12) . . ?
O9 W4 O23 88.5(14) . . ?
O9 W4 O38 70.9(10) . . ?
O23 W4 O38 85.5(12) . . ?
O34 W4 O5 86.9(16) . . ?
O34 W4 O9 155.6(13) . . ?
O34 W4 O23 87.5(15) . . ?
O34 W4 O38 84.8(12) . . ?
O53 W4 O5 114.9(10) . . ?
O53 W4 O9 106.6(9) . . ?
O53 W4 O23 80.2(9) . . ?
O53 W4 O34 96.4(11) . . ?
O53 W4 O38 165.5(7) . . ?
O4 W5 O20 156.7(8) . . ?
O4 W5 O36 86.8(8) . . ?
O4 W5 O39 74.3(6) . . ?
O20 W5 O39 84.0(10) . . ?
O36 W5 O20 95.1(12) . . ?
O36 W5 O39 73.4(9) . . ?
O40 W5 O4 87.0(9) . . ?
O40 W5 O20 81.5(13) . . ?
O40 W5 O36 155.0(10) . . ?
O40 W5 O39 81.5(10) . . ?
O48 W5 O4 102.0(12) . . ?
O48 W5 O20 100.5(14) . . ?
O48 W5 O36 99.7(12) . . ?
O48 W5 O39 172.2(11) . . ?
O48 W5 O40 105.3(13) . . ?
O7 W7 O31 85.7(11) . . ?
O17 W7 O7 103.7(17) . . ?
O17 W7 O25 89.8(17) . . ?
O17 W7 O31 167.9(14) . . ?
O17 W7 O32 105.0(15) . . ?
O17 W7 O57 100.9(15) . . ?
O25 W7 O7 166.1(14) . . ?
O25 W7 O31 81.4(12) . . ?
O25 W7 O32 82.8(17) . . ?
O32 W7 O7 90.5(12) . . ?
O32 W7 O31 82.2(11) . . ?
O57 W7 O7 96.3(17) . . ?
O57 W7 O25 84(2) . . ?
O57 W7 O31 70.1(12) . . ?
O57 W7 O32 150.7(14) . . ?
O4 W8 O26 157.3(11) . . ?
O4 W8 O30 78.0(6) . . ?
O4 W8 O37 93.0(9) . . ?
O4 W8 O45 81.5(10) . . ?
O26 W8 O30 79.8(14) . . ?
O26 W8 O45 90.8(18) . . ?
O37 W8 O26 86(2) . . ?
O37 W8 O30 76.4(12) . . ?
O37 W8 O45 158.3(13) . . ?
O45 W8 O30 81.9(12) . . ?
O46 W8 O4 110.7(15) . . ?
O46 W8 O26 92.0(19) . . ?
O46 W8 O30 166(2) . . ?
O46 W8 O37 92.2(19) . . ?
O46 W8 O45 109.4(19) . . ?
O11 W9 O19 81.0(12) . . ?
O11 W9 O61 92.5(14) . . ?
O20 W9 O11 167.6(14) . . ?
O20 W9 O19 88.1(12) . . ?
O20 W9 O21 83.9(14) . . ?
O20 W9 O61 99.4(14) . . ?
O21 W9 O11 89.0(15) . . ?
O21 W9 O19 84.1(12) . . ?
O21 W9 O61 109.0(16) . . ?
O54 W9 O11 93(2) . . ?
O54 W9 O19 79.2(17) . . ?
O54 W9 O20 91(2) . . ?
O54 W9 O21 162.8(18) . . ?
O54 W9 O61 88(2) . . ?
O61 W9 O19 165.4(13) . . ?
O5 W10 O29 80.8(12) . . ?
O5 W10 O33 83.3(16) . . ?
O5 W10 O50 163.5(17) . . ?
O28 W10 O5 89.2(16) . . ?
O28 W10 O29 75.4(13) . . ?
O28 W10 O33 159.7(14) . . ?
O28 W10 O50 90.4(17) . . ?
O33 W10 O29 84.8(12) . . ?
O50 W10 O29 83.2(14) . . ?
O50 W10 O33 91.5(18) . . ?
O60 W10 O5 95(2) . . ?
O60 W10 O28 97.5(16) . . ?
O60 W10 O29 171.6(16) . . ?
O60 W10 O33 101.9(15) . . ?
O60 W10 O50 102(2) . . ?
O8 W11 Cs5 154.6(8) . 3_666 ?
O8 W11 O28 88.9(15) . . ?
O8 W11 O29 78.9(10) . . ?
O14 W11 Cs5 40.7(15) . 3_666 ?
O14 W11 O8 114.2(17) . . ?
O14 W11 O28 109.0(16) . . ?
O14 W11 O29 166.7(18) . . ?
O14 W11 O32 96.3(16) . . ?
O14 W11 O49 85.9(18) . . ?
O28 W11 Cs5 96.8(10) . 3_666 ?
O28 W11 O29 72.6(12) . . ?
O29 W11 Cs5 126.4(7) . 3_666 ?
O32 W11 Cs5 97.1(9) . 3_666 ?
O32 W11 O8 88.1(13) . . ?
O32 W11 O28 153.4(13) . . ?
O32 W11 O29 80.9(12) . . ?
O32 W11 O49 88.4(18) . . ?
O49 W11 Cs5 45.5(10) . 3_666 ?
O49 W11 O8 159.9(13) . . ?
O49 W11 O28 85.4(19) . . ?
O49 W11 O29 81.0(12) . . ?
O6 W12 O18 80.7(12) . . ?
O6 W12 O21 156.5(14) . . ?
O6 W12 O35 88.0(14) . . ?
O6 W12 O40 90.3(14) . . ?
O21 W12 O18 77.1(10) . . ?
O35 W12 O18 71.2(11) . . ?
O35 W12 O21 91.8(13) . . ?
O40 W12 O18 82.7(10) . . ?
O40 W12 O21 79.7(12) . . ?
O40 W12 O35 153.7(12) . . ?
O47 W12 O6 94(2) . . ?
O47 W12 O18 174(2) . . ?
O47 W12 O21 108(2) . . ?
O47 W12 O35 108.4(14) . . ?
O47 W12 O40 97.9(14) . . ?
O6 W13 O31 81.9(12) . . ?
O6 W13 O52 162.7(17) . . ?
O6 W13 O57 93.6(15) . . ?
O45 W13 O6 84.0(15) . . ?
O45 W13 O31 85.9(12) . . ?
O45 W13 O52 94.1(18) . . ?
O45 W13 O57 157.1(15) . . ?
O51 W13 O6 106(2) . . ?
O51 W13 O31 167.7(16) . . ?
O51 W13 O45 104.3(14) . . ?
O51 W13 O52 92(2) . . ?
O51 W13 O57 98.2(14) . . ?
O52 W13 O31 80.8(16) . . ?
O57 W13 O31 71.3(12) . . ?
O57 W13 O52 81.4(18) . . ?
O10 W14 O19 89.3(12) . . ?
O10 W14 O54 87.7(15) . . ?
O12 W14 O10 162.0(14) . . ?
O12 W14 O19 73.2(13) . . ?
O12 W14 O54 89.1(17) . . ?
O19 W14 O54 66.6(13) . . ?
O23 W14 O10 92.4(15) . . ?
O23 W14 O12 83.0(15) . . ?
O23 W14 O19 87.7(12) . . ?
O23 W14 O54 154.3(14) . . ?
O43 W14 O10 100.5(19) . . ?
O43 W14 O12 97.4(19) . . ?
O43 W14 O19 168.3(19) . . ?
O43 W14 O23 98(2) . . ?
O43 W14 O54 107(2) . . ?
O16 W15 O30 171(2) . . ?
O16 W15 O33 100(2) . . ?
O16 W15 O37 99.9(19) . . ?
O16 W15 O55 95(2) . . ?
O16 W15 O62 101.8(19) . . ?
O33 W15 O30 86.5(12) . . ?
O33 W15 O55 95.4(18) . . ?
O33 W15 O62 77.5(13) . . ?
O37 W15 O30 73.0(11) . . ?
O37 W15 O33 159.5(14) . . ?
O37 W15 O55 79.5(19) . . ?
O37 W15 O62 101.5(11) . . ?
O55 W15 O30 77.8(14) . . ?
O55 W15 O62 162.5(11) . . ?
O62 W15 O30 85.7(8) . . ?
O27 W16 O24 76.6(11) . . ?
O27 W16 O50 82(2) . . ?
O42 W16 O24 77.2(15) . . ?
O42 W16 O27 100(3) . . ?
O42 W16 O50 156.8(19) . . ?
O50 W16 O24 81.0(15) . . ?
O55 W16 O24 82.3(16) . . ?
O55 W16 O27 158.3(19) . . ?
O55 W16 O42 70(3) . . ?
O55 W16 O50 99(2) . . ?
O55 W16 O59 105.3(19) . . ?
O59 W16 O24 172.2(15) . . ?
O59 W16 O27 95.7(15) . . ?
O59 W16 O42 104(3) . . ?
O59 W16 O50 99(3) . . ?
O3 W18 O24 76.2(11) . . ?
O26 W18 O3 159.7(15) . . ?
O26 W18 O24 83.5(15) . . ?
O26 W18 O42 79(3) . . ?
O42 W18 O3 95(3) . . ?
O42 W18 O24 75.5(15) . . ?
O52 W18 O3 89(2) . . ?
O52 W18 O24 83.5(16) . . ?
O52 W18 O26 89(2) . . ?
O52 W18 O42 157.0(19) . . ?
O52 W18 O56 97(3) . . ?
O56 W18 O3 99.6(19) . . ?
O56 W18 O24 176(2) . . ?
O56 W18 O26 101(2) . . ?
O56 W18 O42 105(3) . . ?
O11 W19 O19 81.3(12) . . ?
O12 W19 O11 95.9(18) . . ?
O12 W19 O19 71.1(12) . . ?
O13 W19 O11 87.0(17) . . ?
O13 W19 O12 156.7(13) . . ?
O13 W19 O19 86.5(13) . . ?
O13 W19 O22 92.2(15) . . ?
O22 W19 O11 167.2(13) . . ?
O22 W19 O12 79.9(15) . . ?
O22 W19 O19 85.9(12) . . ?
O41 W19 O11 89(2) . . ?
O41 W19 O12 109.0(19) . . ?
O41 W19 O13 94(2) . . ?
O41 W19 O19 169.9(19) . . ?
O41 W19 O22 104(2) . . ?
O3 W20 Cs5 142.1(8) . 3_666 ?
O3 W20 O24 75.2(13) . . ?
O3 W20 O27 87(3) . . ?
O3 W20 O49 157.4(13) . . ?
O24 W20 Cs5 140.8(11) . 3_666 ?
O25 W20 Cs5 100.5(11) . 3_666 ?
O25 W20 O3 93(2) . . ?
O25 W20 O24 85.2(14) . . ?
O25 W20 O27 158.4(12) . . ?
O25 W20 O49 87.7(17) . . ?
O27 W20 Cs5 92.9(13) . 3_666 ?
O27 W20 O24 73.7(13) . . ?
O27 W20 O49 85(2) . . ?
O49 W20 Cs5 59.4(9) . 3_666 ?
O49 W20 O24 82.4(14) . . ?
O58 W20 Cs5 37(2) . 3_666 ?
O58 W20 O3 105(2) . . ?
O58 W20 O24 165(2) . . ?
O58 W20 O25 110(2) . . ?
O58 W20 O27 91(2) . . ?
O58 W20 O49 96(2) . . ?
W11 Cs5 Cs6 96.19(15) 3_666 3_666 ?
W20 Cs5 W11 55.11(11) 3_666 3_666 ?
W20 Cs5 Cs6 52.54(14) 3_666 3_666 ?
Cs5 Cs5 W11 67.5(3) 3_666 3_666 ?
Cs5 Cs5 W20 78.5(4) 3_666 3_666 ?
Cs5 Cs5 Cs6 125.7(6) 3_666 3_666 ?
Cs5 Cs5 O14 59.3(8) 3_666 3_666 ?
Cs5 Cs5 O14 73.1(8) 3_666 . ?
Cs5 Cs5 O17 136.0(8) 3_666 . ?
Cs5 Cs5 O25 93.3(9) 3_666 . ?
Cs5 Cs5 O32 101.0(6) 3_666 . ?
Cs5 Cs5 O49 60.5(7) 3_666 . ?
Cs5 Cs5 O49 77.9(8) 3_666 3_666 ?
Cs5 Cs5 O58 85.7(15) 3_666 3_666 ?
O14 Cs5 W11 135.7(8) . 3_666 ?
O14 Cs5 W11 20.1(6) 3_666 3_666 ?
O14 Cs5 W20 98.4(8) . 3_666 ?
O14 Cs5 W20 73.4(7) 3_666 3_666 ?
O14 Cs5 Cs6 90.7(8) . 3_666 ?
O14 Cs5 Cs6 116.1(6) 3_666 3_666 ?
O14 Cs5 O14 132.4(8) . 3_666 ?
O14 Cs5 O17 90.9(9) . . ?
O14 Cs5 O17 122.8(10) 3_666 . ?
O14 Cs5 O25 104.6(9) 3_666 . ?
O14 Cs5 O25 76.7(10) . . ?
O14 Cs5 O32 44.3(8) . . ?
O14 Cs5 O32 142.2(8) 3_666 . ?
O14 Cs5 O49 45.2(10) 3_666 3_666 ?
O14 Cs5 O49 42.6(11) . . ?
O14 Cs5 O49 127.2(13) . 3_666 ?
O14 Cs5 O49 106.3(9) 3_666 . ?
O17 Cs5 W11 131.8(6) . 3_666 ?
O17 Cs5 W20 145.3(7) . 3_666 ?
O17 Cs5 Cs6 94.3(7) . 3_666 ?
O17 Cs5 O25 42.7(10) . . ?
O17 Cs5 O32 47.7(7) . . ?
O17 Cs5 O49 79.8(9) . . ?
O25 Cs5 W11 124.0(6) . 3_666 ?
O25 Cs5 W20 171.4(9) . 3_666 ?
O25 Cs5 Cs6 133.6(7) . 3_666 ?
O25 Cs5 O32 40.5(7) . . ?
O32 Cs5 W11 162.2(5) . 3_666 ?
O32 Cs5 W20 138.3(6) . 3_666 ?
O32 Cs5 Cs6 101.6(5) . 3_666 ?
O49 Cs5 W11 25.2(8) 3_666 3_666 ?
O49 Cs5 W11 123.1(6) . 3_666 ?
O49 Cs5 W20 32.1(10) 3_666 3_666 ?
O49 Cs5 W20 128.2(9) . 3_666 ?
O49 Cs5 Cs6 132.2(8) . 3_666 ?
O49 Cs5 Cs6 72.0(7) 3_666 3_666 ?
O49 Cs5 O17 138.4(11) 3_666 . ?
O49 Cs5 O25 148.7(11) 3_666 . ?
O49 Cs5 O25 43.8(11) . . ?
O49 Cs5 O32 41.6(7) . . ?
O49 Cs5 O32 170.3(12) 3_666 . ?
O49 Cs5 O49 138.4(5) 3_666 . ?
O58 Cs5 W11 81.1(10) 3_666 3_666 ?
O58 Cs5 W20 26.0(10) 3_666 3_666 ?
O58 Cs5 Cs6 40.0(14) 3_666 3_666 ?
O58 Cs5 O14 98.6(13) 3_666 3_666 ?
O58 Cs5 O14 76.6(14) 3_666 . ?
O58 Cs5 O17 131.0(14) 3_666 . ?
O58 Cs5 O25 152.3(12) 3_666 . ?
O58 Cs5 O32 112.5(12) 3_666 . ?
O58 Cs5 O49 57.9(13) 3_666 3_666 ?
O58 Cs5 O49 115.0(16) 3_666 . ?
O27 Cs6 Cs5 52.0(6) . 3_666 ?
O27 Cs6 O59 51.2(8) . . ?
O59 Cs6 Cs5 94.9(9) . 3_666 ?
Cs3 Cs7 O41 145.6(7) 1_554 . ?
Cs3 Cs7 O54 127.3(7) 1_554 . ?
O11 Cs7 Cs3 140.5(7) . 1_554 ?
O11 Cs7 O12 55.6(10) . . ?
O11 Cs7 O41 45.1(8) . . ?
O11 Cs7 O54 43.2(10) . . ?
O12 Cs7 Cs3 160.2(8) . 1_554 ?
O12 Cs7 O41 51.4(10) . . ?
O12 Cs7 O54 51.6(9) . . ?
O41 Cs7 O54 80.3(8) . . ?
O18 P1 O19 106.5(16) . . ?
O38 P1 O18 115.2(15) . . ?
O38 P1 O19 106.2(16) . . ?
O39 P1 O18 110.3(15) . . ?
O39 P1 O19 110.2(16) . . ?
O39 P1 O38 108.4(15) . . ?
O24 P2 O29 104(2) . . ?
O30 P2 O24 103.5(18) . . ?
O30 P2 O29 115.8(19) . . ?
O30 P2 O31 112(2) . . ?
O31 P2 O24 109(2) . . ?
O31 P2 O29 111.7(16) . . ?
W20 O3 W18 120.7(16) . . ?
W8 O4 W5 162.97(11) . . ?
W10 O5 W4 168.3(19) . . ?
W12 O6 W13 161.8(17) . . ?
W1 O7 W7 160.5(18) . . ?
W11 O8 W2 163.3(18) . . ?
W2 O9 W4 128.4(14) . . ?
W3 O10 W14 141.2(19) . . ?
W9 O11 W19 107.0(18) . . ?
W9 O11 Cs7 112.4(17) . . ?
W19 O11 Cs7 91.0(13) . . ?
W14 O12 W19 119.3(17) . . ?
W14 O12 Cs7 109.3(14) . . ?
W19 O12 Cs7 93.0(14) . . ?
W19 O13 W1 150.4(19) . . ?
W11 O14 Cs5 123(2) . . ?
W11 O14 Cs5 119(2) . 3_666 ?
Cs5 O14 Cs5 47.6(8) . 3_666 ?
W7 O17 Cs5 105.8(18) . . ?
W12 O18 W1 92.0(9) . . ?
P1 O18 W1 125.4(14) . . ?
P1 O18 W12 132.7(14) . . ?
W14 O19 W9 94.8(11) . . ?
W14 O19 W19 95.6(10) . . ?
W19 O19 W9 90.7(11) . . ?
P1 O19 W9 119.4(16) . . ?
P1 O19 W14 125.6(18) . . ?
P1 O19 W19 122.3(15) . . ?
W9 O20 W5 151.7(17) . . ?
W9 O21 W12 158.2(17) . . ?
W2 O22 W19 142.2(17) . . ?
W14 O23 W4 143(2) . . ?
W16 O24 W18 88.0(13) . . ?
W16 O24 W20 89.2(13) . . ?
W18 O24 W20 87.9(12) . . ?
P2 O24 W16 131(3) . . ?
P2 O24 W18 123(3) . . ?
P2 O24 W20 124(2) . . ?
W7 O25 W20 152(2) . . ?
W7 O25 Cs5 93.3(13) . . ?
W20 O25 Cs5 87.5(14) . . ?
W18 O26 W8 148(2) . . ?
W16 O27 Cs6 107.0(13) . . ?
W20 O27 W16 120.0(16) . . ?
W20 O27 Cs6 118.5(16) . . ?
W10 O28 W11 122.8(19) . . ?
W10 O29 W11 89.3(10) . . ?
P2 O29 W10 127.5(15) . . ?
P2 O29 W11 128.4(17) . . ?
W8 O30 W15 89.1(9) . . ?
P2 O30 W8 135.5(19) . . ?
P2 O30 W15 126.9(19) . . ?
W13 O31 W7 92.0(11) . . ?
P2 O31 W7 128.9(19) . . ?
P2 O31 W13 128.5(16) . . ?
W7 O32 Cs5 90.6(10) . . ?
W11 O32 W7 158.0(19) . . ?
W11 O32 Cs5 85.7(10) . . ?
W15 O33 W10 146(3) . . ?
W4 O34 W3 152.6(18) . . ?
W1 O35 W12 127.9(16) . . ?
W3 O36 W5 123.0(13) . . ?
W15 O37 W8 120.3(13) . . ?
W4 O38 W2 89.6(8) . . ?
P1 O38 W2 124.6(15) . . ?
P1 O38 W4 128.3(15) . . ?
W3 O39 W5 86.4(8) . . ?
P1 O39 W3 127.9(16) . . ?
P1 O39 W5 126.1(15) . . ?
W12 O40 W5 156.5(17) . . ?
W19 O41 Cs7 84.2(16) . . ?
W16 O42 W18 116.0(17) . . ?
W1 O44 W2 152.5(16) . . ?
W13 O45 W8 143(2) . . ?
W11 O49 W20 145(3) . . ?
W11 O49 Cs5 87.5(12) . . ?
W11 O49 Cs5 109.3(16) . 3_666 ?
W20 O49 Cs5 87.2(14) . . ?
W20 O49 Cs5 88.5(12) . 3_666 ?
Cs5 O49 Cs5 41.6(5) 3_666 . ?
W10 O50 W16 147(2) . . ?
W18 O52 W13 147(2) . . ?
W9 O54 W14 119(2) . . ?
W9 O54 Cs7 108(2) . . ?
W14 O54 Cs7 86.1(14) . . ?
W16 O55 W15 135(2) . . ?
W7 O57 W13 124.5(16) . . ?
W20 O58 Cs5 117(3) . 3_666 ?
W16 O59 Cs6 94(2) . . ?
W3 O62 W15 175.9(13) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.451 -0.061 -0.415 9237.6 6923.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT084_shelxl_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.47 Report
RESPONSE:The crystals diffracted weakly especially at higher angles because 
of the intrinsic flexibility of the structure due to the large amount of 
disordered poly(ethyleneglocol)s in the voids.
Diffraction data were collected for several crystals and all results were 
consistent with the structure model in this report.
;
_vrf_PLAT082_shelxl_sq           
;
PROBLEM: High R1 Value .................................. 0.17 Report
RESPONSE:The crystals diffracted weakly especially at higher angles because 
of the intrinsic flexibility of the structure due to the large amount of 
disordered poly(ethyleneglocol)s in the voids.
Diffraction data were collected for several crystals and all results were 
consistent with the structure model in this report.
;
# end Validation Reply Form
