# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_5168_auto
_database_code_depnum_ccdc_archive 'CCDC 2500437'
loop_
_audit_author_name
_audit_author_address
'Jenna Bustos'
;Oregon State University
United States of America
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2025-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl10 K4 O Tc2'
_chemical_formula_sum            'Cl10 K4 O Tc2'
_chemical_formula_weight         722.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         'O Cl Tc '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc 0.0057 3.0049 '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      tetragonal
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_space_group_name_Hall           '-I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   7.0126(2)
_cell_length_b                   7.0126(2)
_cell_length_c                   17.5752(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     864.29(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    705
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      74.3780
_cell_measurement_theta_min      5.0060
_shelx_estimated_absorpt_T_max   0.329
_shelx_estimated_absorpt_T_min   0.223
_exptl_absorpt_coefficient_mu    35.707
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brown orange'
_exptl_crystal_colour_modifier   brown
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0145
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1055
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.481
_diffrn_reflns_theta_min         5.033
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -45.00 -20.00   0.50    1.20    --  -91.75  40.00  72.00   50
  2  ω    -47.00 -17.00   0.50    0.40    --  -46.74 125.00 -90.00   60
  3  ω    -51.00 -26.00   0.50    1.20    --  -91.75  45.00 -60.00   50
  4  ω   -116.00 -56.00   0.50    0.40    --  -46.74 -40.00 -81.00  120
  5  ω    -23.00   2.00   0.50    0.40    --   46.74 -19.00   0.00   50
  6  ω     31.00  56.00   0.50    1.20    --  103.49 -61.00   0.00   50
  7  ω     38.00  65.00   0.50    1.20    --  103.49 -61.00  60.00   54
  8  ω     32.00  70.00   0.50    1.20    --  103.49 -61.00  90.00   76
  9  ω     95.00 173.00   0.50    1.20    --  103.49  40.00  72.00  156
 10  ω    117.00 160.00   0.50    1.20    --  103.49  88.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1110776000
_diffrn_orient_matrix_UB_12      -0.0853536000
_diffrn_orient_matrix_UB_13      -0.0675536000
_diffrn_orient_matrix_UB_21      0.0087914000
_diffrn_orient_matrix_UB_22      0.1937625000
_diffrn_orient_matrix_UB_23      -0.0411875000
_diffrn_orient_matrix_UB_31      0.1892230000
_diffrn_orient_matrix_UB_32      -0.0587722000
_diffrn_orient_matrix_UB_33      -0.0377722000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                282
_reflns_number_total             297
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0274
_refine_ls_restrained_S_all      1.127
_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)+(0.0516P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0677
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
Tc1 Tc 0.500000 0.500000 0.39459(2) 0.0118(2) Uani 1 8 d S T P . .
K2 K 0.000000 0.500000 0.500000 0.0228(4) Uani 1 8 d S T P . .
Cl2 Cl 0.26075(9) 0.26075(9) 0.38846(5) 0.0199(3) Uani 1 2 d S T P . .
K1 K 0.000000 0.500000 0.250000 0.0385(5) Uani 1 8 d S T P . .
Cl1 Cl 0.500000 0.500000 0.25876(9) 0.0273(5) Uani 1 8 d S T P . .
O1 O 0.500000 0.500000 0.500000 0.0113(12) Uani 1 16 d S T 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
Tc1 K2 3.9656(2) 1_655 ?
Tc1 K2 3.9656(2) 3_665 ?
Tc1 K2 3.9656(2) 3_655 ?
Tc1 K2 3.9656(2) . ?
Tc1 Cl2 2.3752(9) 3_655 ?
Tc1 Cl2 2.3752(9) 2_665 ?
Tc1 Cl2 2.3752(9) . ?
Tc1 Cl2 2.3752(9) 4_565 ?
Tc1 Cl1 2.3872(16) . ?
Tc1 O1 1.8526(4) . ?
K2 Cl2 3.1625(5) 2_565 ?
K2 Cl2 3.1625(5) 19_566 ?
K2 Cl2 3.1625(5) 20_556 ?
K2 Cl2 3.1625(5) 18_556 ?
K2 Cl2 3.1625(5) 17_566 ?
K2 Cl2 3.1625(5) 3 ?
K2 Cl2 3.1625(5) . ?
K2 Cl2 3.1625(5) 4_565 ?
Cl2 K1 3.4756(6) 25 ?
Cl2 K1 3.4756(6) . ?
K1 Cl1 3.50968(12) . ?
K1 Cl1 3.50968(12) 25_565 ?
K1 Cl1 3.50968(12) 25 ?
K1 Cl1 3.50968(12) 1_455 ?

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
K2 Tc1 K2 77.394(4) 1_655 3_665 ?
K2 Tc1 K2 77.394(4) . 3_655 ?
K2 Tc1 K2 77.394(4) 1_655 3_655 ?
K2 Tc1 K2 77.394(4) 3_665 . ?
K2 Tc1 K2 124.299(10) 1_655 . ?
K2 Tc1 K2 124.299(10) 3_665 3_655 ?
Cl2 Tc1 K2 52.889(12) 3_655 1_655 ?
Cl2 Tc1 K2 52.889(12) . . ?
Cl2 Tc1 K2 130.222(13) 3_655 . ?
Cl2 Tc1 K2 52.889(12) . 3_655 ?
Cl2 Tc1 K2 52.889(12) 2_665 1_655 ?
Cl2 Tc1 K2 52.889(12) 3_655 3_655 ?
Cl2 Tc1 K2 130.222(13) . 1_655 ?
Cl2 Tc1 K2 52.889(12) 4_565 3_665 ?
Cl2 Tc1 K2 130.222(13) 4_565 1_655 ?
Cl2 Tc1 K2 52.889(12) 2_665 3_665 ?
Cl2 Tc1 K2 52.889(12) 4_565 . ?
Cl2 Tc1 K2 130.222(13) . 3_665 ?
Cl2 Tc1 K2 130.222(13) 2_665 . ?
Cl2 Tc1 K2 130.222(13) 3_655 3_665 ?
Cl2 Tc1 K2 130.222(13) 4_565 3_655 ?
Cl2 Tc1 K2 130.222(13) 2_665 3_655 ?
Cl2 Tc1 Cl2 89.882(2) 2_665 4_565 ?
Cl2 Tc1 Cl2 174.80(4) 4_565 3_655 ?
Cl2 Tc1 Cl2 89.882(2) . 4_565 ?
Cl2 Tc1 Cl2 174.80(4) 2_665 . ?
Cl2 Tc1 Cl2 89.882(2) . 3_655 ?
Cl2 Tc1 Cl2 89.882(2) 2_665 3_655 ?
Cl2 Tc1 Cl1 87.40(2) 3_655 . ?
Cl2 Tc1 Cl1 87.40(2) 2_665 . ?
Cl2 Tc1 Cl1 87.40(2) 4_565 . ?
Cl2 Tc1 Cl1 87.40(2) . . ?
Cl1 Tc1 K2 117.851(5) . 3_665 ?
Cl1 Tc1 K2 117.851(5) . 1_655 ?
Cl1 Tc1 K2 117.851(5) . 3_655 ?
Cl1 Tc1 K2 117.851(5) . . ?
O1 Tc1 K2 62.149(5) . 3_655 ?
O1 Tc1 K2 62.149(5) . 1_655 ?
O1 Tc1 K2 62.149(5) . . ?
O1 Tc1 K2 62.149(5) . 3_665 ?
O1 Tc1 Cl2 92.60(2) . 2_665 ?
O1 Tc1 Cl2 92.60(2) . 4_565 ?
O1 Tc1 Cl2 92.60(2) . . ?
O1 Tc1 Cl2 92.60(2) . 3_655 ?
O1 Tc1 Cl1 180.0 . . ?
Tc1 K2 Tc1 124.299(10) 1_455 . ?
Tc1 K2 Tc1 55.701(10) 17_666 . ?
Tc1 K2 Tc1 55.700(10) 1_455 17_566 ?
Tc1 K2 Tc1 180.0 17_666 1_455 ?
Tc1 K2 Tc1 180.0 17_566 . ?
Tc1 K2 Tc1 124.300(10) 17_666 17_566 ?
Cl2 K2 Tc1 143.207(16) 19_566 1_455 ?
Cl2 K2 Tc1 143.207(16) 4_565 17_566 ?
Cl2 K2 Tc1 77.195(14) . 17_666 ?
Cl2 K2 Tc1 143.207(17) 18_556 1_455 ?
Cl2 K2 Tc1 102.805(14) 20_556 17_666 ?
Cl2 K2 Tc1 77.195(14) 20_556 1_455 ?
Cl2 K2 Tc1 77.195(14) 2_565 17_566 ?
Cl2 K2 Tc1 36.793(16) 3 1_455 ?
Cl2 K2 Tc1 77.195(14) 4_565 17_666 ?
Cl2 K2 Tc1 36.793(17) 2_565 1_455 ?
Cl2 K2 Tc1 36.793(16) 20_556 17_566 ?
Cl2 K2 Tc1 36.793(16) 4_565 . ?
Cl2 K2 Tc1 102.805(14) 19_566 17_566 ?
Cl2 K2 Tc1 36.793(17) 18_556 17_666 ?
Cl2 K2 Tc1 102.805(14) . 1_455 ?
Cl2 K2 Tc1 102.805(14) 4_565 1_455 ?
Cl2 K2 Tc1 143.207(17) . 17_566 ?
Cl2 K2 Tc1 77.195(14) 17_566 1_455 ?
Cl2 K2 Tc1 102.805(14) 18_556 17_566 ?
Cl2 K2 Tc1 77.195(14) 19_566 . ?
Cl2 K2 Tc1 36.793(17) . . ?
Cl2 K2 Tc1 77.195(14) 18_556 . ?
Cl2 K2 Tc1 36.793(17) 17_566 17_566 ?
Cl2 K2 Tc1 143.207(16) 20_556 . ?
Cl2 K2 Tc1 102.805(14) 3 . ?
Cl2 K2 Tc1 143.207(17) 17_566 . ?
Cl2 K2 Tc1 143.207(17) 2_565 17_666 ?
Cl2 K2 Tc1 143.207(16) 3 17_666 ?
Cl2 K2 Tc1 102.805(14) 2_565 . ?
Cl2 K2 Tc1 36.793(16) 19_566 17_666 ?
Cl2 K2 Tc1 77.195(14) 3 17_566 ?
Cl2 K2 Tc1 102.805(14) 17_566 17_666 ?
Cl2 K2 Cl2 180.0 20_556 4_565 ?
Cl2 K2 Cl2 70.65(3) 3 . ?
Cl2 K2 Cl2 180.0 19_566 3 ?
Cl2 K2 Cl2 180.00(2) 18_556 2_565 ?
Cl2 K2 Cl2 103.38(2) 2_565 . ?
Cl2 K2 Cl2 70.65(3) 2_565 4_565 ?
Cl2 K2 Cl2 64.08(3) 3 2_565 ?
Cl2 K2 Cl2 70.65(3) 19_566 17_566 ?
Cl2 K2 Cl2 76.62(2) 18_556 . ?
Cl2 K2 Cl2 109.35(3) 2_565 20_556 ?
Cl2 K2 Cl2 115.92(3) 20_556 . ?
Cl2 K2 Cl2 109.35(3) 3 17_566 ?
Cl2 K2 Cl2 64.08(3) 4_565 . ?
Cl2 K2 Cl2 115.92(3) 19_566 2_565 ?
Cl2 K2 Cl2 103.39(2) 19_566 20_556 ?
Cl2 K2 Cl2 103.39(2) 18_556 17_566 ?
Cl2 K2 Cl2 70.65(3) 18_556 20_556 ?
Cl2 K2 Cl2 76.61(2) 3 20_556 ?
Cl2 K2 Cl2 76.61(2) 19_566 4_565 ?
Cl2 K2 Cl2 76.61(2) 2_565 17_566 ?
Cl2 K2 Cl2 109.35(3) 18_556 4_565 ?
Cl2 K2 Cl2 103.39(2) 3 4_565 ?
Cl2 K2 Cl2 180.0 17_566 . ?
Cl2 K2 Cl2 64.08(3) 20_556 17_566 ?
Cl2 K2 Cl2 109.35(3) 19_566 . ?
Cl2 K2 Cl2 115.92(3) 3 18_556 ?
Cl2 K2 Cl2 115.92(3) 4_565 17_566 ?
Cl2 K2 Cl2 64.08(3) 19_566 18_556 ?
Tc1 Cl2 K2 90.32(2) . . ?
Tc1 Cl2 K2 90.32(2) . 3_655 ?
Tc1 Cl2 K1 93.58(2) . . ?
Tc1 Cl2 K1 93.58(2) . 25 ?
K2 Cl2 K2 103.25(2) 3_655 . ?
K2 Cl2 K1 172.85(2) 3_655 . ?
K2 Cl2 K1 82.746(3) . . ?
K2 Cl2 K1 82.746(3) 3_655 25 ?
K2 Cl2 K1 172.85(2) . 25 ?
K1 Cl2 K1 91.016(19) 25 . ?
Cl2 K1 Cl2 119.353(11) 4_565 25 ?
Cl2 K1 Cl2 57.73(3) 2_565 3 ?
Cl2 K1 Cl2 91.124(19) . 2_565 ?
Cl2 K1 Cl2 57.73(3) 27_455 25 ?
Cl2 K1 Cl2 91.124(19) 25 26_455 ?
Cl2 K1 Cl2 176.48(3) . 26_455 ?
Cl2 K1 Cl2 176.48(3) 28 3 ?
Cl2 K1 Cl2 119.353(11) 4_565 26_455 ?
Cl2 K1 Cl2 63.48(3) . 3 ?
Cl2 K1 Cl2 63.48(3) 27_455 26_455 ?
Cl2 K1 Cl2 119.353(11) 26_455 3 ?
Cl2 K1 Cl2 119.353(11) . 28 ?
Cl2 K1 Cl2 88.984(19) 26_455 2_565 ?
Cl2 K1 Cl2 88.984(19) 27_455 3 ?
Cl2 K1 Cl2 88.984(19) 4_565 28 ?
Cl2 K1 Cl2 57.73(3) . 4_565 ?
Cl2 K1 Cl2 63.48(3) 25 28 ?
Cl2 K1 Cl2 57.73(3) 26_455 28 ?
Cl2 K1 Cl2 119.353(11) 2_565 28 ?
Cl2 K1 Cl2 119.353(11) . 27_455 ?
Cl2 K1 Cl2 91.124(19) 4_565 3 ?
Cl2 K1 Cl2 176.48(3) 25 2_565 ?
Cl2 K1 Cl2 119.353(11) 25 3 ?
Cl2 K1 Cl2 176.48(3) 4_565 27_455 ?
Cl2 K1 Cl2 119.353(11) 27_455 2_565 ?
Cl2 K1 Cl2 91.124(19) 27_455 28 ?
Cl2 K1 Cl2 88.984(19) . 25 ?
Cl2 K1 Cl2 63.48(3) 4_565 2_565 ?
Cl2 K1 Cl1 63.16(3) . 25 ?
Cl2 K1 Cl1 120.86(2) . 25_565 ?
Cl2 K1 Cl1 56.20(2) 26_455 25_565 ?
Cl2 K1 Cl1 119.66(3) . 1_455 ?
Cl2 K1 Cl1 119.66(3) 27_455 25_565 ?
Cl2 K1 Cl1 56.20(2) 4_565 . ?
Cl2 K1 Cl1 56.20(2) 28 25_565 ?
Cl2 K1 Cl1 120.86(2) 4_565 25 ?
Cl2 K1 Cl1 63.16(3) 4_565 25_565 ?
Cl2 K1 Cl1 63.16(3) 26_455 1_455 ?
Cl2 K1 Cl1 119.66(3) 25 25_565 ?
Cl2 K1 Cl1 119.66(3) 2_565 . ?
Cl2 K1 Cl1 63.16(3) 2_565 25_565 ?
Cl2 K1 Cl1 56.20(2) 25 25 ?
Cl2 K1 Cl1 56.20(2) 3 1_455 ?
Cl2 K1 Cl1 63.16(3) 27_455 1_455 ?
Cl2 K1 Cl1 120.86(2) 25 1_455 ?
Cl2 K1 Cl1 119.66(3) 26_455 25 ?
Cl2 K1 Cl1 56.20(2) 2_565 1_455 ?
Cl2 K1 Cl1 120.86(2) 28 1_455 ?
Cl2 K1 Cl1 56.20(2) . . ?
Cl2 K1 Cl1 120.86(2) 2_565 25 ?
Cl2 K1 Cl1 120.86(2) 27_455 . ?
Cl2 K1 Cl1 63.16(3) 25 . ?
Cl2 K1 Cl1 120.86(2) 26_455 . ?
Cl2 K1 Cl1 119.66(3) 28 25 ?
Cl2 K1 Cl1 63.16(3) 28 . ?
Cl2 K1 Cl1 119.66(3) 3 . ?
Cl2 K1 Cl1 120.86(2) 3 25_565 ?
Cl2 K1 Cl1 63.16(3) 3 25 ?
Cl2 K1 Cl1 119.66(3) 4_565 1_455 ?
Cl2 K1 Cl1 56.20(2) 27_455 25 ?
Cl1 K1 Cl1 90.110(2) 25 1_455 ?
Cl1 K1 Cl1 174.97(5) 25 25_565 ?
Cl1 K1 Cl1 90.110(2) 25_565 1_455 ?
Cl1 K1 Cl1 174.97(5) 1_455 . ?
Cl1 K1 Cl1 90.110(2) 25_565 . ?
Cl1 K1 Cl1 90.110(2) 25 . ?
Tc1 Cl1 K1 92.51(3) . . ?
Tc1 Cl1 K1 92.51(3) . 25 ?
Tc1 Cl1 K1 92.51(3) . 1_655 ?
Tc1 Cl1 K1 92.51(3) . 25_565 ?
K1 Cl1 K1 174.97(5) . 1_655 ?
K1 Cl1 K1 89.890(2) 25 . ?
K1 Cl1 K1 89.890(2) . 25_565 ?
K1 Cl1 K1 89.890(2) 25 1_655 ?
K1 Cl1 K1 174.97(5) 25 25_565 ?
K1 Cl1 K1 89.890(2) 25_565 1_655 ?
Tc1 O1 Tc1 180.0 17_666 . ?

_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 1.812
_oxdiff_exptl_absorpt_empirical_full_min 0.696
####################################################################### 
# 
# 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_sw9-sol-dichrom_auto
_database_code_depnum_ccdc_archive 'CCDC 2500439'
loop_
_audit_author_name
_audit_author_address
'Jenna Bustos'
;Oregon State University
United States of America
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Na16 O90 Si2 Tc2 W20'
_chemical_formula_sum            'Na16 O90 Si2 Tc2 W20'
_chemical_formula_weight         5737.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'W Tc O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc 0.0057 3.0049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1764(3)
_cell_length_b                   13.2378(6)
_cell_length_c                   17.8440(4)
_cell_angle_alpha                105.751(3)
_cell_angle_beta                 93.888(2)
_cell_angle_gamma                107.964(4)
_cell_volume                     2383.70(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9793
_cell_measurement_temperature    172.99(11)
_cell_measurement_theta_max      75.5050
_cell_measurement_theta_min      2.6060
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.163
_exptl_absorpt_coefficient_mu    47.470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.997
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2490
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27215
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.071
_diffrn_reflns_theta_min         3.807
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -25.00   0.50    5.00    --  -47.01 -75.00-136.00  130
  2  ω    -69.00  15.00   0.50    5.00    --  -47.01  75.00  -8.00  168
  3  ω     32.00 112.00   0.50    5.00    --   47.01  75.00  -8.00  160
  4  ω   -155.00-126.00   0.50   14.00    --  -86.25 -75.00-136.00   58
  5  ω    -56.00 -31.00   0.50   14.00    --  -86.25  75.00  -8.00   50
  6  ω   -115.00 -90.00   0.50   14.00    --  -86.25 -75.00-136.00   50
  7  ω     52.00  89.00   0.50   14.00    --  104.22 -75.00-136.00   74
  8  ω     82.00 147.00   0.50   14.00    --  104.22  75.00  -8.00  130
  9  ω    -37.00  25.00   0.50    5.00    --  -47.01  37.00 -30.00  124
 10  ω   -119.00 -91.00   0.50    5.00    --  -47.01 -77.00 -30.00   56
 11  ω     34.00  90.00   0.50    5.00    --   47.01-125.00-120.00  112
 12  ω    -27.00  24.00   0.50    5.00    --   47.01 -19.00 120.00  102
 13  ω    -17.00   8.00   0.50    5.00    --   47.01 -75.00-136.00   50
 14  ω     27.00  53.00   0.50    5.00    --   47.01 -75.00-136.00   52
 15  ω   -141.00-113.00   0.50   14.00    --  -86.25 -77.00 -60.00   56
 16  ω    -49.00 -24.00   0.50   14.00    --  -86.25  45.00 150.00   50
 17  ω   -158.00 -92.00   0.50   14.00    --  -86.25 -77.00 -30.00  132
 18  ω     64.00 106.00   0.50   14.00    --  104.22 -77.00  30.00   84
 19  ω     93.00 176.00   0.50   14.00    --  104.22  45.00-120.00  166
 20  ω     79.00 106.00   0.50   14.00    --  104.22 -94.00   0.00   54
 21  ω     33.00  67.00   0.50   14.00    --  104.22 -61.00  90.00   68
 22  ω     35.00  72.00   0.50   14.00    --  104.22-125.00  90.00   74
 23  ω     35.00  61.00   0.50   14.00    --  104.22 -77.00  30.00   52
 24  ω     44.00  69.00   0.50   14.00    --  104.22 -61.00  30.00   50
 25  ω     32.00  93.00   0.50   14.00    --  104.22 -94.00-180.00  122
 26  ω     48.00 106.00   0.50   14.00    --  104.22 -94.00  90.00  116
 27  ω     32.00  87.00   0.50   14.00    --  104.22 -94.00 -60.00  110
 28  ω     47.00 105.00   0.50   14.00    --  104.22 -94.00 -30.00  116
 29  ω     49.00 103.00   0.50   14.00    --  104.22 -94.00 150.00  108
 30  ω     93.00 169.00   0.50   14.00    --  104.22  45.00-150.00  152
 31  ω    112.00 178.00   0.50   14.00    --  104.22  30.00 150.00  132
 32  ω     58.00 103.00   0.50   14.00    --  104.22 -94.00-150.00   90
 33  ω     87.00 112.00   0.50   14.00    --  104.22-125.00  90.00   50
 34  ω     37.00 106.00   0.50   14.00    --  104.22 -94.00 -90.00  138
 35  ω     90.00 160.00   0.50   14.00    --  104.22  61.00 -60.00  140
 36  ω    112.00 138.00   0.50   14.00    --  104.22  45.00 -90.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0747331000
_diffrn_orient_matrix_UB_12      -0.0705259000
_diffrn_orient_matrix_UB_13      0.0226800000
_diffrn_orient_matrix_UB_21      -0.0769168000
_diffrn_orient_matrix_UB_22      -0.0997731000
_diffrn_orient_matrix_UB_23      -0.0723427000
_diffrn_orient_matrix_UB_31      0.1004363000
_diffrn_orient_matrix_UB_32      0.0400976000
_diffrn_orient_matrix_UB_33      -0.0502542000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7686
_reflns_number_total             9422
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.172
_refine_diff_density_min         -3.309
_refine_diff_density_rms         0.761
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         9422
_refine_ls_number_restraints     881
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0859
_refine_ls_restrained_S_all      1.009
_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)+(0.1574P)²+126.2516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2453
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Others
 Fixed Sof: Na6(0.5)
;
_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
W8 W 0.93883(9) 0.60140(9) 0.41028(6) 0.0177(2) Uani 1 1 d . . . . .
W5 W 0.80118(10) 0.57102(9) 0.12875(6) 0.0198(3) Uani 1 1 d . . . . .
W7 W 0.85456(10) 0.38496(9) 0.20877(6) 0.0187(2) Uani 1 1 d . . . . .
W9 W 0.69116(9) 0.31823(9) 0.37077(6) 0.0174(2) Uani 1 1 d . . . . .
W4 W 0.87690(10) 0.78203(9) 0.33269(6) 0.0196(2) Uani 1 1 d . . . . .
W3 W 0.56727(10) 0.70483(9) 0.19859(6) 0.0200(3) Uani 1 1 d . . . . .
W6 W 0.57311(10) 0.31980(9) 0.09295(6) 0.0206(3) Uani 1 1 d . . . . .
W1 W 0.42845(10) 0.65493(9) 0.35430(6) 0.0204(3) Uani 1 1 d . . . . .
W10 W 0.40544(10) 0.25089(9) 0.25598(6) 0.0208(3) Uani 1 1 d . . . . .
W2 W 0.33981(10) 0.45749(9) 0.16925(6) 0.0207(3) Uani 1 1 d . . . . .
Tc1 Tc 0.48907(16) 0.44679(15) 0.43184(9) 0.0176(4) Uani 1 1 d . . . . .
Si1 Si 0.6462(5) 0.5210(5) 0.2868(3) 0.0169(11) Uani 1 1 d . . . . .
Na5 Na 0.500000 0.500000 0.000000 0.030(3) Uani 1 2 d S . P . .
Na1 Na 0.2547(9) 0.2392(8) 0.4889(7) 0.031(2) Uani 1 1 d . . . . .
Na8 Na 1.2116(9) 0.4873(9) 0.4488(6) 0.027(2) Uani 1 1 d . . . . .
Na2 Na 0.2299(12) 0.8269(11) 0.4727(7) 0.043(3) Uani 1 1 d . . . . .
Na7 Na 1.0062(10) 0.3970(9) 0.0387(5) 0.030(2) Uani 1 1 d . . . . .
Na9 Na 1.0386(9) 0.7972(10) 0.6220(6) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.3758(15) 0.4188(13) 0.5045(9) 0.021(3) Uani 1 1 d . . . . .
O38 O 0.5331(15) 0.2078(13) 0.3045(10) 0.022(3) Uani 1 1 d . . . . .
O35 O 0.9072(15) 0.6769(13) 0.5008(9) 0.020(3) Uani 1 1 d . . . . .
O19 O 0.9859(14) 0.8911(16) 0.3071(9) 0.024(3) Uani 1 1 d . . . . .
O33 O 0.7562(14) 0.3117(14) 0.2722(8) 0.019(3) Uani 1 1 d . . . . .
O12 O 0.2943(14) 0.5462(14) 0.2528(9) 0.020(3) Uani 1 1 d . . . . .
O29 O 0.4998(16) 0.2523(15) 0.1692(9) 0.026(3) Uani 1 1 d . . . . .
O30 O 0.7168(16) 0.2827(13) 0.1177(9) 0.021(3) Uani 1 1 d . . . . .
O23 O 1.0024(14) 0.7286(14) 0.3707(9) 0.019(3) Uani 1 1 d . . . . .
O25 O 0.8970(16) 0.4721(15) 0.1366(10) 0.025(3) Uani 1 1 d . . . . .
O32 O 0.9327(14) 0.5048(13) 0.2955(8) 0.016(3) Uani 1 1 d . . . . .
O28 O 0.5003(17) 0.2133(16) 0.0081(10) 0.030(3) Uani 1 1 d . . . . .
O45 O 0.875(2) 0.8793(15) 0.6394(12) 0.036(4) Uani 1 1 d . . . . .
O10 O 0.5748(17) 0.7397(15) 0.4157(9) 0.026(3) Uani 1 1 d . . . . .
O3 O 0.3616(14) 0.3044(15) 0.3539(9) 0.022(3) Uani 1 1 d . . . . .
O39 O 0.2838(16) 0.1215(17) 0.2197(11) 0.032(4) Uani 1 1 d . . . . .
O18 O 0.6610(15) 0.6242(15) 0.1321(9) 0.023(3) Uani 1 1 d . . . . .
O14 O 0.4514(17) 0.3931(15) 0.1049(9) 0.026(3) Uani 1 1 d . . . . .
O16 O 0.5750(18) 0.8067(16) 0.1555(11) 0.031(3) Uani 1 1 d . . . . .
O26 O 0.6723(16) 0.4321(15) 0.0534(9) 0.025(3) Uani 1 1 d . . . . .
O17 O 0.7222(16) 0.7751(14) 0.2742(9) 0.023(3) Uani 1 1 d . . . . .
O44 O 1.1188(17) 0.3386(18) 0.3319(10) 0.034(4) Uani 1 1 d . . . . .
Na3 Na 0.3284(13) 0.8367(12) 0.2724(10) 0.054(3) Uani 1 1 d . . . . .
O22 O 0.7673(14) 0.6182(13) 0.3460(8) 0.017(2) Uani 1 1 d . . . . .
O15 O 0.4183(15) 0.5862(15) 0.1346(9) 0.023(3) Uani 1 1 d . . . . .
O5 O 0.5815(13) 0.4252(13) 0.3264(8) 0.016(2) Uani 1 1 d . . . . .
O27 O 0.6947(15) 0.4625(14) 0.2053(8) 0.019(2) Uani 1 1 d . . . . .
O31 O 0.9669(16) 0.3182(15) 0.1924(9) 0.024(3) Uani 1 1 d . . . . .
O13 O 0.3331(15) 0.3451(14) 0.2176(8) 0.022(3) Uani 1 1 d . . . . .
O8 O 0.4713(15) 0.7418(15) 0.2764(9) 0.023(3) Uani 1 1 d . . . . .
O41 O 0.0906(16) 0.9107(14) 0.5354(10) 0.026(3) Uani 1 1 d . . . . .
O34 O 1.0822(14) 0.5930(14) 0.4383(9) 0.021(3) Uani 1 1 d . . . . .
O20 O 0.8555(15) 0.8537(14) 0.4281(9) 0.021(3) Uani 1 1 d . . . . .
O1 O 0.3982(15) 0.5311(14) 0.3902(9) 0.021(3) Uani 1 1 d . . . . .
O6 O 0.3217(17) 0.7173(14) 0.3928(10) 0.026(3) Uani 1 1 d . . . . .
O37 O 0.7573(16) 0.2307(14) 0.4043(9) 0.025(3) Uani 1 1 d . . . . .
O21 O 0.8820(17) 0.6757(14) 0.2229(9) 0.024(3) Uani 1 1 d . . . . .
O11 O 0.2002(17) 0.3961(17) 0.1037(9) 0.029(3) Uani 1 1 d . . . . .
O43 O 0.244(2) 0.923(2) 0.3727(15) 0.046(4) Uani 1 1 d . . . . .
O46 O 0.860(2) 0.408(2) -0.0601(12) 0.046(5) Uani 1 1 d . . . . .
O42 O 0.1511(18) 0.671(2) 0.2246(12) 0.044(5) Uani 1 1 d . . . . .
O9 O 0.5337(14) 0.5667(14) 0.2608(8) 0.018(2) Uani 1 1 d . . . . .
Na4 Na 0.461(2) 0.9069(18) 0.1062(12) 0.081(5) Uani 1 1 d . . . . .
O24 O 0.8780(17) 0.6315(15) 0.0614(10) 0.029(3) Uani 1 1 d . . . . .
O40 O 0.409(2) 0.1344(19) 0.4315(13) 0.045(5) Uani 1 1 d . . . . .
O36 O 0.8237(13) 0.4618(11) 0.4126(7) 0.010(2) Uiso 1 1 d . . . . .
O4 O 0.5960(14) 0.3521(13) 0.4491(8) 0.017(3) Uiso 1 1 d . . . . .
Na6 Na 0.776(3) 0.802(3) 0.0307(19) 0.065(8) Uani 0.5 1 d . . 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
W8 Na1 3.694(11) 2_666 ?
W8 Na8 3.390(9) 2_766 ?
W8 Na2 3.528(14) 1_655 ?
W8 O35 1.775(16) . ?
W8 O23 1.953(16) . ?
W8 O32 2.083(14) . ?
W8 O22 2.268(15) . ?
W8 O34 1.692(16) . ?
W8 O36 1.911(14) . ?
W5 Na5 3.6495(10) . ?
W5 O25 1.955(17) . ?
W5 O18 1.904(17) . ?
W5 O26 2.006(17) . ?
W5 O27 2.361(16) . ?
W5 O21 1.821(17) . ?
W5 O24 1.749(17) . ?
W7 Na7 3.591(10) . ?
W7 O33 1.881(16) . ?
W7 O30 2.006(15) . ?
W7 O25 1.941(17) . ?
W7 O32 1.818(15) . ?
W7 O27 2.324(15) . ?
W7 O31 1.742(16) . ?
W9 Na8 3.388(10) 2_766 ?
W9 O38 1.960(15) . ?
W9 O33 1.938(15) . ?
W9 O5 2.384(15) . ?
W9 O37 1.758(18) . ?
W9 O36 1.926(14) . ?
W9 O4 1.855(15) . ?
W4 Na1 3.639(11) 2_666 ?
W4 O19 1.767(18) . ?
W4 O23 1.915(15) . ?
W4 O17 1.921(16) . ?
W4 O22 2.223(16) . ?
W4 O20 1.781(15) . ?
W4 O21 2.096(16) . ?
W3 Na5 3.6932(10) . ?
W3 O18 1.953(16) . ?
W3 O16 1.708(19) . ?
W3 O17 1.922(16) . ?
W3 O15 1.923(17) . ?
W3 O8 1.865(16) . ?
W3 O9 2.334(16) . ?
W6 Na5 3.5036(11) . ?
W6 O29 1.918(17) . ?
W6 O30 1.877(17) . ?
W6 O28 1.705(18) . ?
W6 O14 1.892(18) . ?
W6 O26 1.897(17) . ?
W6 O27 2.330(15) . ?
W1 Na8 3.593(10) 1_455 ?
W1 O12 2.118(16) . ?
W1 O10 1.758(18) . ?
W1 Na3 3.539(14) . ?
W1 O8 2.025(17) . ?
W1 O1 1.863(17) . ?
W1 O6 1.728(17) . ?
W1 O9 2.363(14) . ?
W10 O38 1.927(17) . ?
W10 O29 1.933(17) . ?
W10 O3 1.858(16) . ?
W10 O39 1.745(18) . ?
W10 O5 2.463(15) . ?
W10 O13 1.921(17) . ?
W2 Na5 3.6984(10) . ?
W2 O12 1.838(15) . ?
W2 O14 1.979(17) . ?
W2 O15 1.944(17) . ?
W2 O13 1.897(17) . ?
W2 O11 1.709(18) . ?
W2 O9 2.400(15) . ?
Tc1 Tc1 2.410(3) 2_666 ?
Tc1 Na1 3.590(10) . ?
Tc1 Na8 3.566(10) 2_766 ?
Tc1 Na8 3.326(10) 1_455 ?
Tc1 O2 1.902(15) . ?
Tc1 O2 1.936(16) 2_666 ?
Tc1 O3 2.042(16) . ?
Tc1 O5 2.201(14) . ?
Tc1 O1 1.969(15) . ?
Tc1 O4 2.044(15) . ?
Si1 O22 1.611(16) . ?
Si1 O5 1.618(16) . ?
Si1 O27 1.662(15) . ?
Si1 O9 1.646(16) . ?
Na5 O18 2.644(16) 2_665 ?
Na5 O18 2.644(16) . ?
Na5 O14 2.628(18) 2_665 ?
Na5 O14 2.628(17) . ?
Na5 O26 2.590(17) . ?
Na5 O26 2.590(17) 2_665 ?
Na5 O15 2.713(16) . ?
Na5 O15 2.713(16) 2_665 ?
Na1 Na8 3.705(14) 1_455 ?
Na1 Na9 3.539(14) 2_666 ?
Na1 O2 2.273(18) . ?
Na1 O35 2.391(19) 2_666 ?
Na1 O45 2.45(2) 2_666 ?
Na1 O10 2.36(2) 2_666 ?
Na1 O3 2.976(19) . ?
Na1 O20 2.351(18) 2_666 ?
Na1 O40 2.62(3) . ?
Na8 O2 2.539(19) 1_655 ?
Na8 O35 2.596(18) 2_766 ?
Na8 O44 2.35(2) . ?
Na8 O34 2.332(19) . ?
Na8 O1 2.379(18) 1_655 ?
Na8 O36 2.474(15) 2_766 ?
Na8 O4 2.648(18) 2_766 ?
Na2 Na9 3.557(15) 1_455 ?
Na2 O23 2.74(2) 1_455 ?
Na2 Na3 3.833(19) . ?
Na2 O41 2.35(2) . ?
Na2 O34 2.89(2) 1_455 ?
Na2 O6 2.28(2) . ?
Na2 O37 2.52(2) 2_666 ?
Na2 O43 2.45(3) . ?
Na7 Na7 3.41(2) 2_765 ?
Na7 O25 2.371(19) . ?
Na7 O11 2.39(2) 1_655 ?
Na7 O46 2.39(2) . ?
Na7 O46 2.46(3) 2_765 ?
Na7 O24 2.293(19) 2_765 ?
Na7 Na6 4.12(3) 2_765 ?
Na9 O35 2.372(19) . ?
Na9 O45 2.40(2) . ?
Na9 O44 2.46(2) 2_766 ?
Na9 O41 2.41(2) 1_655 ?
Na9 O37 2.48(2) 2_766 ?
O28 Na4 2.38(3) 2_665 ?
O16 Na4 2.38(3) . ?
Na3 O8 2.32(2) . ?
Na3 O6 2.98(2) . ?
Na3 O43 2.28(3) . ?
Na3 O42 2.36(3) . ?
Na3 Na4 3.62(2) . ?
O24 Na6 2.97(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
Na8 W8 Na1 62.9(2) 2_766 2_666 ?
Na8 W8 Na2 117.7(3) 2_766 1_655 ?
Na2 W8 Na1 95.3(2) 1_655 2_666 ?
O35 W8 Na1 32.3(5) . 2_666 ?
O35 W8 Na8 48.9(5) . 2_766 ?
O35 W8 Na2 80.7(5) . 1_655 ?
O35 W8 O23 96.4(7) . . ?
O35 W8 O32 167.2(7) . . ?
O35 W8 O22 89.2(6) . . ?
O35 W8 O36 93.2(6) . . ?
O23 W8 Na1 83.6(5) . 2_666 ?
O23 W8 Na8 144.5(5) . 2_766 ?
O23 W8 Na2 50.6(5) . 1_655 ?
O23 W8 O32 85.1(6) . . ?
O23 W8 O22 72.9(6) . . ?
O32 W8 Na1 136.0(4) . 2_666 ?
O32 W8 Na8 126.7(5) . 2_766 ?
O32 W8 Na2 109.6(5) . 1_655 ?
O32 W8 O22 79.0(5) . . ?
O22 W8 Na1 57.0(4) . 2_666 ?
O22 W8 Na8 96.2(4) . 2_766 ?
O22 W8 Na2 120.4(5) . 1_655 ?
O34 W8 Na1 133.1(6) . 2_666 ?
O34 W8 Na8 97.6(5) . 2_766 ?
O34 W8 Na2 54.4(6) . 1_655 ?
O34 W8 O35 102.0(7) . . ?
O34 W8 O23 97.1(7) . . ?
O34 W8 O32 90.4(7) . . ?
O34 W8 O22 165.9(6) . . ?
O34 W8 O36 102.0(7) . . ?
O36 W8 Na1 93.2(4) . 2_666 ?
O36 W8 Na8 45.9(4) . 2_766 ?
O36 W8 Na2 152.9(4) . 1_655 ?
O36 W8 O23 156.3(6) . . ?
O36 W8 O32 80.9(6) . . ?
O36 W8 O22 85.6(6) . . ?
O25 W5 Na5 127.3(5) . . ?
O25 W5 O26 84.1(7) . . ?
O25 W5 O27 74.4(6) . . ?
O18 W5 Na5 44.3(5) . . ?
O18 W5 O25 158.0(7) . . ?
O18 W5 O26 83.1(7) . . ?
O18 W5 O27 84.8(6) . . ?
O26 W5 Na5 43.4(5) . . ?
O26 W5 O27 73.0(6) . . ?
O27 W5 Na5 90.3(4) . . ?
O21 W5 Na5 134.8(5) . . ?
O21 W5 O25 94.7(7) . . ?
O21 W5 O18 90.6(7) . . ?
O21 W5 O26 158.1(7) . . ?
O21 W5 O27 85.6(6) . . ?
O24 W5 Na5 87.7(6) . . ?
O24 W5 O25 100.0(8) . . ?
O24 W5 O18 99.8(8) . . ?
O24 W5 O26 99.8(7) . . ?
O24 W5 O27 171.1(7) . . ?
O24 W5 O21 102.0(8) . . ?
O33 W7 Na7 154.5(5) . . ?
O33 W7 O30 86.5(6) . . ?
O33 W7 O25 158.2(7) . . ?
O33 W7 O27 83.2(6) . . ?
O30 W7 Na7 76.2(5) . . ?
O30 W7 O27 72.1(6) . . ?
O25 W7 Na7 37.6(5) . . ?
O25 W7 O30 82.6(7) . . ?
O25 W7 O27 75.5(6) . . ?
O32 W7 Na7 113.4(5) . . ?
O32 W7 O33 89.6(7) . . ?
O32 W7 O30 157.3(6) . . ?
O32 W7 O25 93.2(7) . . ?
O32 W7 O27 85.2(6) . . ?
O27 W7 Na7 108.4(4) . . ?
O31 W7 Na7 62.9(6) . . ?
O31 W7 O33 102.4(8) . . ?
O31 W7 O30 99.0(7) . . ?
O31 W7 O25 97.9(8) . . ?
O31 W7 O32 103.7(7) . . ?
O31 W7 O27 169.4(6) . . ?
O38 W9 Na8 139.1(5) . 2_766 ?
O38 W9 O5 75.2(6) . . ?
O33 W9 Na8 131.7(5) . 2_766 ?
O33 W9 O38 85.1(7) . . ?
O33 W9 O5 82.8(6) . . ?
O5 W9 Na8 90.7(4) . 2_766 ?
O37 W9 Na8 90.6(5) . 2_766 ?
O37 W9 O38 100.4(7) . . ?
O37 W9 O33 100.4(7) . . ?
O37 W9 O5 174.4(7) . . ?
O37 W9 O36 102.6(7) . . ?
O37 W9 O4 100.8(7) . . ?
O36 W9 Na8 46.0(4) . 2_766 ?
O36 W9 O38 156.5(6) . . ?
O36 W9 O33 85.7(6) . . ?
O36 W9 O5 82.2(5) . . ?
O4 W9 Na8 51.0(5) . 2_766 ?
O4 W9 O38 88.1(7) . . ?
O4 W9 O33 158.6(6) . . ?
O4 W9 O5 75.8(6) . . ?
O4 W9 O36 92.6(6) . . ?
O19 W4 Na1 134.1(6) . 2_666 ?
O19 W4 O23 95.9(7) . . ?
O19 W4 O17 98.9(7) . . ?
O19 W4 O22 164.7(7) . . ?
O19 W4 O20 101.8(8) . . ?
O19 W4 O21 87.0(7) . . ?
O23 W4 Na1 85.7(5) . 2_666 ?
O23 W4 O17 157.9(7) . . ?
O23 W4 O22 74.7(6) . . ?
O23 W4 O21 83.8(6) . . ?
O17 W4 Na1 95.6(5) . 2_666 ?
O17 W4 O22 87.2(6) . . ?
O17 W4 O21 80.7(7) . . ?
O22 W4 Na1 58.3(4) . 2_666 ?
O20 W4 Na1 32.9(5) . 2_666 ?
O20 W4 O23 95.3(7) . . ?
O20 W4 O17 97.7(7) . . ?
O20 W4 O22 91.1(6) . . ?
O20 W4 O21 171.1(7) . . ?
O21 W4 Na1 138.4(5) . 2_666 ?
O21 W4 O22 80.1(6) . . ?
O18 W3 Na5 43.5(5) . . ?
O18 W3 O9 85.9(6) . . ?
O16 W3 Na5 89.1(6) . . ?
O16 W3 O18 99.8(8) . . ?
O16 W3 O17 100.5(8) . . ?
O16 W3 O15 101.2(8) . . ?
O16 W3 O8 99.7(8) . . ?
O16 W3 O9 173.3(7) . . ?
O17 W3 Na5 130.1(5) . . ?
O17 W3 O18 86.6(7) . . ?
O17 W3 O15 157.7(7) . . ?
O17 W3 O9 83.3(6) . . ?
O15 W3 Na5 45.4(5) . . ?
O15 W3 O18 84.5(7) . . ?
O15 W3 O9 75.7(6) . . ?
O8 W3 Na5 135.6(5) . . ?
O8 W3 O18 160.4(7) . . ?
O8 W3 O17 91.2(7) . . ?
O8 W3 O15 90.3(7) . . ?
O8 W3 O9 74.6(7) . . ?
O9 W3 Na5 92.7(4) . . ?
O29 W6 Na5 133.7(5) . . ?
O29 W6 O27 82.9(6) . . ?
O30 W6 Na5 137.2(5) . . ?
O30 W6 O29 86.7(7) . . ?
O30 W6 O14 159.4(6) . . ?
O30 W6 O26 90.9(7) . . ?
O30 W6 O27 74.2(6) . . ?
O28 W6 Na5 87.9(6) . . ?
O28 W6 O29 100.0(8) . . ?
O28 W6 O30 99.9(8) . . ?
O28 W6 O14 100.4(8) . . ?
O28 W6 O26 101.7(8) . . ?
O28 W6 O27 173.3(7) . . ?
O14 W6 Na5 47.5(5) . . ?
O14 W6 O29 86.2(8) . . ?
O14 W6 O26 88.5(8) . . ?
O14 W6 O27 85.8(6) . . ?
O26 W6 Na5 46.4(5) . . ?
O26 W6 O29 158.2(7) . . ?
O26 W6 O27 75.6(6) . . ?
O27 W6 Na5 94.5(4) . . ?
O12 W1 Na8 81.6(4) . 1_455 ?
O12 W1 Na3 76.1(5) . . ?
O12 W1 O9 70.5(5) . . ?
O10 W1 Na8 113.4(6) . 1_455 ?
O10 W1 O12 160.7(6) . . ?
O10 W1 Na3 104.7(6) . . ?
O10 W1 O8 89.9(7) . . ?
O10 W1 O1 98.8(8) . . ?
O10 W1 O9 91.1(6) . . ?
Na3 W1 Na8 118.9(3) . 1_455 ?
O8 W1 Na8 153.6(5) . 1_455 ?
O8 W1 O12 78.9(6) . . ?
O8 W1 Na3 38.5(5) . . ?
O8 W1 O9 71.2(6) . . ?
O1 W1 Na8 36.8(5) . 1_455 ?
O1 W1 O12 86.1(6) . . ?
O1 W1 Na3 152.9(5) . . ?
O1 W1 O8 156.0(7) . . ?
O1 W1 O9 86.2(6) . . ?
O6 W1 Na8 68.2(6) . 1_455 ?
O6 W1 O12 93.1(7) . . ?
O6 W1 O10 103.7(8) . . ?
O6 W1 Na3 57.3(6) . . ?
O6 W1 O8 95.1(7) . . ?
O6 W1 O1 104.4(7) . . ?
O6 W1 O9 160.1(7) . . ?
O9 W1 Na8 118.3(4) . 1_455 ?
O9 W1 Na3 106.3(4) . . ?
O38 W10 O29 87.3(7) . . ?
O38 W10 O5 73.8(6) . . ?
O29 W10 O5 84.1(6) . . ?
O3 W10 O38 90.4(7) . . ?
O3 W10 O29 157.8(7) . . ?
O3 W10 O5 74.1(6) . . ?
O3 W10 O13 89.0(7) . . ?
O39 W10 O38 99.7(8) . . ?
O39 W10 O29 102.2(8) . . ?
O39 W10 O3 100.0(8) . . ?
O39 W10 O5 170.9(7) . . ?
O39 W10 O13 102.0(8) . . ?
O13 W10 O38 158.1(7) . . ?
O13 W10 O29 85.0(7) . . ?
O13 W10 O5 85.1(6) . . ?
O12 W2 Na5 135.6(5) . . ?
O12 W2 O14 158.5(7) . . ?
O12 W2 O15 90.3(7) . . ?
O12 W2 O13 94.4(7) . . ?
O12 W2 O9 74.2(6) . . ?
O14 W2 Na5 43.1(5) . . ?
O14 W2 O9 84.4(6) . . ?
O15 W2 Na5 45.4(5) . . ?
O15 W2 O14 83.5(7) . . ?
O15 W2 O9 73.7(6) . . ?
O13 W2 Na5 126.9(5) . . ?
O13 W2 O14 84.0(7) . . ?
O13 W2 O15 157.0(7) . . ?
O13 W2 O9 85.9(6) . . ?
O11 W2 Na5 86.9(5) . . ?
O11 W2 O12 101.9(8) . . ?
O11 W2 O14 99.4(8) . . ?
O11 W2 O15 100.1(8) . . ?
O11 W2 O13 100.9(8) . . ?
O11 W2 O9 172.5(8) . . ?
O9 W2 Na5 91.5(3) . . ?
Tc1 Tc1 Na1 82.4(2) 2_666 . ?
Tc1 Tc1 Na8 74.99(18) 2_666 1_455 ?
Tc1 Tc1 Na8 64.26(17) 2_666 2_766 ?
Na8 Tc1 Na1 108.0(2) 2_766 . ?
Na8 Tc1 Na1 64.7(2) 1_455 . ?
Na8 Tc1 Na8 139.25(12) 1_455 2_766 ?
O2 Tc1 Tc1 51.7(5) . 2_666 ?
O2 Tc1 Tc1 50.5(5) 2_666 2_666 ?
O2 Tc1 Na1 33.9(5) . . ?
O2 Tc1 Na1 130.6(5) 2_666 . ?
O2 Tc1 Na8 49.4(5) . 1_455 ?
O2 Tc1 Na8 43.5(5) 2_666 2_766 ?
O2 Tc1 Na8 100.8(5) . 2_766 ?
O2 Tc1 Na8 108.5(5) 2_666 1_455 ?
O2 Tc1 O2 102.2(6) . 2_666 ?
O2 Tc1 O3 85.2(6) . . ?
O2 Tc1 O3 172.5(6) 2_666 . ?
O2 Tc1 O5 95.5(6) 2_666 . ?
O2 Tc1 O5 161.9(6) . . ?
O2 Tc1 O1 92.8(7) 2_666 . ?
O2 Tc1 O1 93.3(7) . . ?
O2 Tc1 O4 99.0(7) . . ?
O2 Tc1 O4 90.5(7) 2_666 . ?
O3 Tc1 Tc1 136.9(4) . 2_666 ?
O3 Tc1 Na1 56.0(5) . . ?
O3 Tc1 Na8 77.1(5) . 1_455 ?
O3 Tc1 Na8 134.5(5) . 2_766 ?
O3 Tc1 O5 77.1(6) . . ?
O3 Tc1 O4 87.2(6) . . ?
O5 Tc1 Tc1 145.8(4) . 2_666 ?
O5 Tc1 Na1 128.5(5) . . ?
O5 Tc1 Na8 89.2(4) . 2_766 ?
O5 Tc1 Na8 127.8(4) . 1_455 ?
O1 Tc1 Tc1 94.8(4) . 2_666 ?
O1 Tc1 Na1 106.8(5) . . ?
O1 Tc1 Na8 44.9(5) . 1_455 ?
O1 Tc1 Na8 135.9(5) . 2_766 ?
O1 Tc1 O3 87.9(7) . . ?
O1 Tc1 O5 89.7(6) . . ?
O1 Tc1 O4 166.3(6) . . ?
O4 Tc1 Tc1 97.5(4) . 2_666 ?
O4 Tc1 Na1 80.8(5) . . ?
O4 Tc1 Na8 47.3(5) . 2_766 ?
O4 Tc1 Na8 145.2(5) . 1_455 ?
O4 Tc1 O5 76.7(6) . . ?
O22 Si1 O5 111.2(8) . . ?
O22 Si1 O27 108.9(8) . . ?
O22 Si1 O9 113.2(9) . . ?
O5 Si1 O27 108.4(9) . . ?
O5 Si1 O9 107.1(8) . . ?
O9 Si1 O27 107.9(8) . . ?
W5 Na5 W5 180.0 . 2_665 ?
W6 Na5 W5 56.18(2) 2_665 2_665 ?
W6 Na5 W5 123.82(2) 2_665 . ?
W6 Na5 W5 56.18(2) . . ?
W6 Na5 W5 123.82(2) . 2_665 ?
W6 Na5 W6 180.000(18) 2_665 . ?
O18 Na5 W5 149.8(4) . 2_665 ?
O18 Na5 W5 30.2(4) 2_665 2_665 ?
O18 Na5 W5 149.8(4) 2_665 . ?
O18 Na5 W5 30.2(4) . . ?
O18 Na5 W6 107.7(4) 2_665 . ?
O18 Na5 W6 72.3(4) 2_665 2_665 ?
O18 Na5 W6 107.7(4) . 2_665 ?
O18 Na5 W6 72.3(4) . . ?
O18 Na5 O18 180.0(5) 2_665 . ?
O18 Na5 O15 121.8(5) . 2_665 ?
O18 Na5 O15 58.2(5) 2_665 2_665 ?
O18 Na5 O15 121.8(5) 2_665 . ?
O18 Na5 O15 58.2(5) . . ?
O14 Na5 W5 72.8(4) . . ?
O14 Na5 W5 107.2(4) . 2_665 ?
O14 Na5 W5 107.2(4) 2_665 . ?
O14 Na5 W5 72.8(4) 2_665 2_665 ?
O14 Na5 W6 32.1(4) 2_665 2_665 ?
O14 Na5 W6 32.1(4) . . ?
O14 Na5 W6 147.9(4) . 2_665 ?
O14 Na5 W6 147.9(4) 2_665 . ?
O14 Na5 O18 72.4(5) 2_665 2_665 ?
O14 Na5 O18 107.6(5) . 2_665 ?
O14 Na5 O18 107.6(5) 2_665 . ?
O14 Na5 O18 72.4(5) . . ?
O14 Na5 O14 180.0 . 2_665 ?
O14 Na5 O15 121.4(5) . 2_665 ?
O14 Na5 O15 58.6(5) . . ?
O14 Na5 O15 58.6(5) 2_665 2_665 ?
O14 Na5 O15 121.4(5) 2_665 . ?
O26 Na5 W5 32.2(4) . . ?
O26 Na5 W5 32.2(4) 2_665 2_665 ?
O26 Na5 W5 147.8(4) . 2_665 ?
O26 Na5 W5 147.8(4) 2_665 . ?
O26 Na5 W6 32.0(4) . . ?
O26 Na5 W6 148.0(4) . 2_665 ?
O26 Na5 W6 32.0(4) 2_665 2_665 ?
O26 Na5 W6 148.0(4) 2_665 . ?
O26 Na5 O18 120.5(5) . 2_665 ?
O26 Na5 O18 59.5(5) 2_665 2_665 ?
O26 Na5 O18 120.5(5) 2_665 . ?
O26 Na5 O18 59.5(5) . . ?
O26 Na5 O14 119.1(5) 2_665 . ?
O26 Na5 O14 60.9(5) . . ?
O26 Na5 O14 60.9(5) 2_665 2_665 ?
O26 Na5 O14 119.1(5) . 2_665 ?
O26 Na5 O26 180.0 . 2_665 ?
O26 Na5 O15 78.6(5) 2_665 . ?
O26 Na5 O15 101.4(5) . . ?
O26 Na5 O15 101.4(5) 2_665 2_665 ?
O26 Na5 O15 78.6(5) . 2_665 ?
O15 Na5 W5 85.0(3) 2_665 2_665 ?
O15 Na5 W5 95.0(3) . 2_665 ?
O15 Na5 W5 95.0(3) 2_665 . ?
O15 Na5 W5 85.0(3) . . ?
O15 Na5 W6 86.6(4) . . ?
O15 Na5 W6 93.4(4) . 2_665 ?
O15 Na5 W6 93.4(4) 2_665 . ?
O15 Na5 W6 86.6(4) 2_665 2_665 ?
O15 Na5 O15 180.0 . 2_665 ?
W8 Na1 Na8 54.5(2) 2_666 1_455 ?
W4 Na1 W8 53.24(15) 2_666 2_666 ?
W4 Na1 Na8 106.8(3) 2_666 1_455 ?
Tc1 Na1 W8 102.2(3) . 2_666 ?
Tc1 Na1 W4 136.7(3) . 2_666 ?
Tc1 Na1 Na8 54.2(2) . 1_455 ?
Na9 Na1 W8 63.6(2) 2_666 2_666 ?
Na9 Na1 W4 94.8(3) 2_666 2_666 ?
Na9 Na1 Tc1 104.9(3) 2_666 . ?
Na9 Na1 Na8 62.2(3) 2_666 1_455 ?
O2 Na1 W8 77.3(5) . 2_666 ?
O2 Na1 W4 110.3(5) . 2_666 ?
O2 Na1 Tc1 27.8(4) . . ?
O2 Na1 Na8 42.3(5) . 1_455 ?
O2 Na1 Na9 104.2(6) . 2_666 ?
O2 Na1 O35 80.3(7) . 2_666 ?
O2 Na1 O45 119.9(7) . 2_666 ?
O2 Na1 O10 80.4(7) . 2_666 ?
O2 Na1 O3 59.4(6) . . ?
O2 Na1 O20 134.4(8) . 2_666 ?
O2 Na1 O40 100.7(7) . . ?
O35 Na1 W8 23.4(4) 2_666 2_666 ?
O35 Na1 W4 71.6(5) 2_666 2_666 ?
O35 Na1 Tc1 98.2(5) 2_666 . ?
O35 Na1 Na8 44.2(4) 2_666 1_455 ?
O35 Na1 Na9 41.8(4) 2_666 2_666 ?
O35 Na1 O45 84.2(7) 2_666 2_666 ?
O35 Na1 O3 99.7(6) 2_666 . ?
O35 Na1 O40 162.4(8) 2_666 . ?
O45 Na1 W8 105.9(5) 2_666 2_666 ?
O45 Na1 W4 118.7(5) 2_666 2_666 ?
O45 Na1 Tc1 101.2(5) 2_666 . ?
O45 Na1 Na8 89.9(5) 2_666 1_455 ?
O45 Na1 Na9 42.5(5) 2_666 2_666 ?
O45 Na1 O3 67.0(6) 2_666 . ?
O45 Na1 O40 80.1(7) 2_666 . ?
O10 Na1 W8 107.4(5) 2_666 2_666 ?
O10 Na1 W4 73.2(5) 2_666 2_666 ?
O10 Na1 Tc1 84.4(5) 2_666 . ?
O10 Na1 Na8 120.3(6) 2_666 1_455 ?
O10 Na1 Na9 168.0(6) 2_666 2_666 ?
O10 Na1 O35 130.4(7) 2_666 2_666 ?
O10 Na1 O45 144.2(8) 2_666 2_666 ?
O10 Na1 O3 108.5(6) 2_666 . ?
O10 Na1 O40 66.5(7) 2_666 . ?
O3 Na1 W8 116.1(4) . 2_666 ?
O3 Na1 W4 168.2(5) . 2_666 ?
O3 Na1 Tc1 34.7(3) . . ?
O3 Na1 Na8 61.9(4) . 1_455 ?
O3 Na1 Na9 83.2(4) . 2_666 ?
O20 Na1 W8 71.0(5) 2_666 2_666 ?
O20 Na1 W4 24.3(4) 2_666 2_666 ?
O20 Na1 Tc1 158.8(6) 2_666 . ?
O20 Na1 Na8 125.1(6) 2_666 1_455 ?
O20 Na1 Na9 90.2(5) 2_666 2_666 ?
O20 Na1 O35 83.0(6) 2_666 2_666 ?
O20 Na1 O45 100.0(7) 2_666 2_666 ?
O20 Na1 O10 78.9(7) 2_666 2_666 ?
O20 Na1 O3 166.1(7) 2_666 . ?
O20 Na1 O40 107.4(8) 2_666 . ?
O40 Na1 W8 173.9(6) . 2_666 ?
O40 Na1 W4 123.3(6) . 2_666 ?
O40 Na1 Tc1 77.2(6) . . ?
O40 Na1 Na8 127.4(6) . 1_455 ?
O40 Na1 Na9 122.4(6) . 2_666 ?
O40 Na1 O3 66.8(7) . . ?
W8 Na8 W1 161.5(3) 2_766 1_655 ?
W8 Na8 Tc1 89.4(2) 2_766 2_766 ?
W9 Na8 W8 67.32(18) 2_766 2_766 ?
W9 Na8 W1 94.3(2) 2_766 1_655 ?
W9 Na8 Tc1 56.58(15) 2_766 2_766 ?
Tc1 Na8 W8 115.2(3) 1_655 2_766 ?
Tc1 Na8 W9 96.3(2) 1_655 2_766 ?
Tc1 Na8 W1 62.84(17) 1_655 1_655 ?
Tc1 Na8 W1 78.0(2) 2_766 1_655 ?
Tc1 Na8 Tc1 40.75(12) 1_655 2_766 ?
O2 Na8 W8 80.6(4) 1_655 2_766 ?
O2 Na8 W9 81.1(4) 1_655 2_766 ?
O2 Na8 W1 95.0(4) 1_655 1_655 ?
O2 Na8 Tc1 31.7(4) 1_655 2_766 ?
O2 Na8 Tc1 34.7(4) 1_655 1_655 ?
O2 Na8 O35 71.7(6) 1_655 2_766 ?
O2 Na8 O4 66.0(5) 1_655 2_766 ?
O35 Na8 W8 31.0(4) 2_766 2_766 ?
O35 Na8 W9 95.6(4) 2_766 2_766 ?
O35 Na8 W1 161.8(5) 2_766 1_655 ?
O35 Na8 Tc1 94.9(4) 2_766 2_766 ?
O35 Na8 Tc1 100.9(5) 2_766 1_655 ?
O35 Na8 O4 115.3(6) 2_766 2_766 ?
O44 Na8 W8 104.3(6) . 2_766 ?
O44 Na8 W9 171.4(6) . 2_766 ?
O44 Na8 W1 94.1(6) . 1_655 ?
O44 Na8 Tc1 89.0(5) . 1_655 ?
O44 Na8 Tc1 127.2(6) . 2_766 ?
O44 Na8 O2 99.9(7) . 1_655 ?
O44 Na8 O35 76.7(7) . 2_766 ?
O44 Na8 O1 86.7(7) . 1_655 ?
O44 Na8 O36 137.4(7) . 2_766 ?
O44 Na8 O4 154.7(7) . 2_766 ?
O34 Na8 W8 91.9(5) . 2_766 ?
O34 Na8 W9 80.2(5) . 2_766 ?
O34 Na8 W1 86.7(5) . 1_655 ?
O34 Na8 Tc1 149.2(6) . 1_655 ?
O34 Na8 Tc1 132.2(5) . 2_766 ?
O34 Na8 O2 161.3(7) . 1_655 ?
O34 Na8 O35 109.9(6) . 2_766 ?
O34 Na8 O44 98.6(7) . . ?
O34 Na8 O1 114.5(7) . 1_655 ?
O34 Na8 O36 81.5(6) . 2_766 ?
O34 Na8 O4 97.7(6) . 2_766 ?
O1 Na8 W8 149.8(5) 1_655 2_766 ?
O1 Na8 W9 101.5(5) 1_655 2_766 ?
O1 Na8 W1 28.0(4) 1_655 1_655 ?
O1 Na8 Tc1 62.3(4) 1_655 2_766 ?
O1 Na8 Tc1 35.7(4) 1_655 1_655 ?
O1 Na8 O2 69.7(6) 1_655 1_655 ?
O1 Na8 O35 134.3(7) 1_655 2_766 ?
O1 Na8 O36 132.3(6) 1_655 2_766 ?
O1 Na8 O4 68.9(6) 1_655 2_766 ?
O36 Na8 W8 33.7(3) 2_766 2_766 ?
O36 Na8 W9 34.0(3) 2_766 2_766 ?
O36 Na8 W1 128.2(5) 2_766 1_655 ?
O36 Na8 Tc1 112.5(4) 2_766 1_655 ?
O36 Na8 Tc1 73.7(4) 2_766 2_766 ?
O36 Na8 O2 82.9(5) 2_766 1_655 ?
O36 Na8 O35 63.8(5) 2_766 2_766 ?
O36 Na8 O4 64.4(5) 2_766 2_766 ?
O4 Na8 W8 94.3(4) 2_766 2_766 ?
O4 Na8 W9 33.0(3) 2_766 2_766 ?
O4 Na8 W1 67.6(4) 2_766 1_655 ?
O4 Na8 Tc1 67.3(4) 2_766 1_655 ?
O4 Na8 Tc1 34.6(4) 2_766 2_766 ?
W8 Na2 Na9 65.2(3) 1_455 1_455 ?
W8 Na2 Na3 100.3(4) 1_455 . ?
Na9 Na2 Na3 161.1(5) 1_455 . ?
O23 Na2 W8 33.4(4) 1_455 1_455 ?
O23 Na2 Na9 84.8(5) 1_455 1_455 ?
O23 Na2 Na3 76.8(5) 1_455 . ?
O23 Na2 O34 58.1(5) 1_455 1_455 ?
O41 Na2 W8 79.2(5) . 1_455 ?
O41 Na2 Na9 42.4(5) . 1_455 ?
O41 Na2 O23 75.0(6) . 1_455 ?
O41 Na2 Na3 126.0(7) . . ?
O41 Na2 O34 100.9(7) . 1_455 ?
O41 Na2 O37 82.6(7) . 2_666 ?
O41 Na2 O43 93.2(8) . . ?
O34 Na2 W8 28.4(3) 1_455 1_455 ?
O34 Na2 Na9 71.5(4) 1_455 1_455 ?
O34 Na2 Na3 101.7(5) 1_455 . ?
O6 Na2 W8 88.3(6) . 1_455 ?
O6 Na2 Na9 135.2(7) . 1_455 ?
O6 Na2 O23 91.8(7) . 1_455 ?
O6 Na2 Na3 51.1(5) . . ?
O6 Na2 O41 166.5(9) . . ?
O6 Na2 O34 69.1(6) . 1_455 ?
O6 Na2 O37 101.5(7) . 2_666 ?
O6 Na2 O43 85.3(8) . . ?
O37 Na2 W8 85.0(5) 2_666 1_455 ?
O37 Na2 Na9 44.1(5) 2_666 1_455 ?
O37 Na2 O23 116.8(7) 2_666 1_455 ?
O37 Na2 Na3 151.4(6) 2_666 . ?
O37 Na2 O34 70.0(6) 2_666 1_455 ?
O43 Na2 W8 105.8(7) . 1_455 ?
O43 Na2 Na9 134.8(7) . 1_455 ?
O43 Na2 O23 73.0(7) . 1_455 ?
O43 Na2 Na3 34.3(6) . . ?
O43 Na2 O34 122.5(8) . 1_455 ?
O43 Na2 O37 167.5(9) . 2_666 ?
W7 Na7 Na6 119.3(6) . 2_765 ?
Na7 Na7 W7 116.2(4) 2_765 . ?
Na7 Na7 Na6 123.8(7) 2_765 2_765 ?
O25 Na7 W7 30.0(4) . . ?
O25 Na7 Na7 86.3(6) . 2_765 ?
O25 Na7 O11 108.2(7) . 1_655 ?
O25 Na7 O46 89.2(7) . . ?
O25 Na7 O46 85.7(8) . 2_765 ?
O25 Na7 Na6 148.1(8) . 2_765 ?
O11 Na7 W7 92.1(5) 1_655 . ?
O11 Na7 Na7 122.7(7) 1_655 2_765 ?
O11 Na7 O46 80.7(7) 1_655 2_765 ?
O11 Na7 Na6 49.1(6) 1_655 2_765 ?
O46 Na7 W7 108.1(6) 2_765 . ?
O46 Na7 W7 108.1(7) . . ?
O46 Na7 Na7 44.5(5) 2_765 2_765 ?
O46 Na7 Na7 46.3(7) . 2_765 ?
O46 Na7 O11 159.8(8) . 1_655 ?
O46 Na7 O46 90.8(8) . 2_765 ?
O46 Na7 Na6 118.4(8) . 2_765 ?
O46 Na7 Na6 108.0(7) 2_765 2_765 ?
O24 Na7 W7 164.2(7) 2_765 . ?
O24 Na7 Na7 79.4(6) 2_765 2_765 ?
O24 Na7 O25 165.1(8) 2_765 . ?
O24 Na7 O11 76.6(7) 2_765 1_655 ?
O24 Na7 O46 81.1(8) 2_765 2_765 ?
O24 Na7 O46 84.0(8) 2_765 . ?
O24 Na7 Na6 44.9(8) 2_765 2_765 ?
Na1 Na9 Na8 61.1(3) 2_666 2_766 ?
Na1 Na9 Na2 97.5(4) 2_666 1_655 ?
Na2 Na9 Na8 108.3(4) 1_655 2_766 ?
O35 Na9 Na1 42.2(5) . 2_666 ?
O35 Na9 Na8 43.3(4) . 2_766 ?
O35 Na9 Na2 73.8(5) . 1_655 ?
O35 Na9 O45 85.9(7) . . ?
O35 Na9 O44 79.0(6) . 2_766 ?
O35 Na9 O41 77.8(6) . 1_655 ?
O35 Na9 O37 99.1(6) . 2_766 ?
O45 Na9 Na1 43.7(6) . 2_666 ?
O45 Na9 Na8 89.8(6) . 2_766 ?
O45 Na9 Na2 121.3(6) . 1_655 ?
O45 Na9 O44 78.8(7) . 2_766 ?
O45 Na9 O41 81.4(7) . 1_655 ?
O45 Na9 O37 161.5(8) . 2_766 ?
O44 Na9 Na1 76.6(5) 2_766 2_666 ?
O44 Na9 Na8 37.8(5) 2_766 2_766 ?
O44 Na9 Na2 144.1(6) 2_766 1_655 ?
O44 Na9 O37 119.6(8) 2_766 2_766 ?
O41 Na9 Na1 73.9(5) 1_655 2_666 ?
O41 Na9 Na8 121.1(5) 1_655 2_766 ?
O41 Na9 Na2 41.1(5) 1_655 1_655 ?
O41 Na9 O44 150.4(7) 1_655 2_766 ?
O41 Na9 O37 82.3(6) 1_655 2_766 ?
O37 Na9 Na1 137.5(5) 2_766 2_666 ?
O37 Na9 Na8 106.1(6) 2_766 2_766 ?
O37 Na9 Na2 45.1(5) 2_766 1_655 ?
Tc1 O2 Tc1 77.8(6) . 2_666 ?
Tc1 O2 Na1 118.4(8) . . ?
Tc1 O2 Na1 148.2(9) 2_666 . ?
Tc1 O2 Na8 104.8(7) 2_666 1_455 ?
Tc1 O2 Na8 95.9(7) . 1_455 ?
Na1 O2 Na8 100.6(7) . 1_455 ?
W10 O38 W9 122.0(8) . . ?
W8 O35 Na1 124.3(8) . 2_666 ?
W8 O35 Na8 100.0(7) . 2_766 ?
W8 O35 Na9 133.4(9) . . ?
Na1 O35 Na8 95.9(6) 2_666 2_766 ?
Na9 O35 Na1 96.0(7) . 2_666 ?
Na9 O35 Na8 97.8(6) . 2_766 ?
W7 O33 W9 149.5(9) . . ?
W2 O12 W1 122.0(8) . . ?
W6 O29 W10 151.5(11) . . ?
W6 O30 W7 120.7(8) . . ?
W8 O23 Na2 96.0(6) . 1_655 ?
W4 O23 W8 116.3(8) . . ?
W4 O23 Na2 134.7(8) . 1_655 ?
W5 O25 Na7 125.9(8) . . ?
W7 O25 W5 118.1(8) . . ?
W7 O25 Na7 112.4(8) . . ?
W7 O32 W8 151.7(9) . . ?
W6 O28 Na4 143.7(12) . 2_665 ?
Na9 O45 Na1 93.8(7) . 2_666 ?
W1 O10 Na1 149.1(10) . 2_666 ?
W10 O3 Tc1 117.6(8) . . ?
W10 O3 Na1 144.1(9) . . ?
Tc1 O3 Na1 89.3(6) . . ?
W5 O18 W3 146.2(9) . . ?
W5 O18 Na5 105.6(7) . . ?
W3 O18 Na5 105.9(7) . . ?
W6 O14 W2 150.9(10) . . ?
W6 O14 Na5 100.4(7) . . ?
W2 O14 Na5 105.9(8) . . ?
W3 O16 Na4 146.4(11) . . ?
W5 O26 Na5 104.4(7) . . ?
W6 O26 W5 119.4(8) . . ?
W6 O26 Na5 101.6(7) . . ?
W4 O17 W3 155.7(10) . . ?
Na8 O44 Na9 102.3(7) . 2_766 ?
W1 Na3 Na2 64.9(3) . . ?
W1 Na3 Na4 119.7(5) . . ?
O8 Na3 W1 32.8(5) . . ?
O8 Na3 Na2 95.5(6) . . ?
O8 Na3 O6 61.6(6) . . ?
O8 Na3 O42 93.1(8) . . ?
O8 Na3 Na4 87.3(6) . . ?
O6 Na3 W1 29.2(4) . . ?
O6 Na3 Na2 36.4(4) . . ?
O6 Na3 Na4 148.9(6) . . ?
O43 Na3 W1 101.6(8) . . ?
O43 Na3 Na2 37.3(6) . . ?
O43 Na3 O8 129.2(10) . . ?
O43 Na3 O6 73.6(8) . . ?
O43 Na3 O42 96.4(9) . . ?
O43 Na3 Na4 134.7(8) . . ?
O42 Na3 W1 78.3(7) . . ?
O42 Na3 Na2 82.9(7) . . ?
O42 Na3 O6 73.7(8) . . ?
O42 Na3 Na4 108.8(8) . . ?
Na4 Na3 Na2 167.8(6) . . ?
W4 O22 W8 94.1(6) . . ?
Si1 O22 W8 128.5(9) . . ?
Si1 O22 W4 127.9(9) . . ?
W3 O15 W2 120.0(8) . . ?
W3 O15 Na5 104.3(6) . . ?
W2 O15 Na5 103.9(7) . . ?
W9 O5 W10 89.0(5) . . ?
Tc1 O5 W9 91.9(5) . . ?
Tc1 O5 W10 91.2(5) . . ?
Si1 O5 W9 124.0(8) . . ?
Si1 O5 W10 123.9(7) . . ?
Si1 O5 Tc1 126.3(9) . . ?
W7 O27 W5 91.0(5) . . ?
W7 O27 W6 93.0(6) . . ?
W6 O27 W5 91.9(5) . . ?
Si1 O27 W5 120.8(9) . . ?
Si1 O27 W7 122.1(8) . . ?
Si1 O27 W6 128.4(9) . . ?
W2 O13 W10 153.2(9) . . ?
W3 O8 W1 121.4(9) . . ?
W3 O8 Na3 126.3(9) . . ?
W1 O8 Na3 108.7(8) . . ?
Na2 O41 Na9 96.5(8) . 1_455 ?
W8 O34 Na8 150.5(9) . . ?
W8 O34 Na2 97.2(7) . 1_655 ?
Na8 O34 Na2 111.8(7) . 1_655 ?
W4 O20 Na1 122.9(9) . 2_666 ?
W1 O1 Tc1 141.2(9) . . ?
W1 O1 Na8 115.3(8) . 1_455 ?
Tc1 O1 Na8 99.4(7) . 1_455 ?
W1 O6 Na2 163.3(11) . . ?
W1 O6 Na3 93.5(7) . . ?
Na2 O6 Na3 92.5(7) . . ?
W9 O37 Na2 136.7(8) . 2_666 ?
W9 O37 Na9 126.3(9) . 2_766 ?
Na9 O37 Na2 90.8(7) 2_766 2_666 ?
W5 O21 W4 150.8(10) . . ?
W2 O11 Na7 153.1(11) . 1_455 ?
Na3 O43 Na2 108.4(10) . . ?
Na7 O46 Na7 89.2(8) . 2_765 ?
W3 O9 W1 92.5(6) . . ?
W3 O9 W2 90.0(5) . . ?
W1 O9 W2 93.3(5) . . ?
Si1 O9 W3 123.5(8) . . ?
Si1 O9 W1 122.0(7) . . ?
Si1 O9 W2 126.2(9) . . ?
O28 Na4 O16 75.1(8) 2_665 . ?
O28 Na4 Na3 128.3(8) 2_665 . ?
O16 Na4 Na3 70.8(6) . . ?
W5 O24 Na7 143.2(11) . 2_765 ?
W5 O24 Na6 112.2(11) . . ?
Na7 O24 Na6 102.1(10) 2_765 . ?
W8 O36 W9 156.5(7) . . ?
W8 O36 Na8 100.5(6) . 2_766 ?
W9 O36 Na8 100.0(6) . 2_766 ?
W9 O4 Tc1 115.5(7) . . ?
W9 O4 Na8 96.0(6) . 2_766 ?
Tc1 O4 Na8 98.1(6) . 2_766 ?
Na5 Na6 Na7 82.3(6) . 2_765 ?
O24 Na6 Na5 66.5(7) . . ?
O24 Na6 Na7 33.0(5) . 2_765 ?

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
Na5 W5 O21 W4 28(2) . . . . ?
Na5 W5 O24 Na7 -102.4(16) . . . 2_765 ?
Na5 W5 O24 Na6 54.8(8) . . . . ?
Na5 W3 O16 Na4 91.4(19) . . . . ?
Na5 W3 O8 W1 83.0(10) . . . . ?
Na5 W3 O8 Na3 -73.1(13) . . . . ?
Na5 W6 O30 W7 76.9(10) . . . . ?
Na5 W6 O28 Na4 104.0(17) . . . 2_665 ?
Na5 W6 O14 W2 -154(2) . . . . ?
Na5 W6 O26 W5 114.0(12) . . . . ?
Na5 W2 O12 W1 -78.5(10) . . . . ?
Na5 W2 O13 W10 39(2) . . . . ?
Na5 W2 O11 Na7 -98(2) . . . 1_455 ?
Na1 W8 O35 Na8 104.3(11) 2_666 . . 2_766 ?
Na1 W8 O35 Na9 -144.8(18) 2_666 . . . ?
Na1 W8 O34 Na8 131.9(15) 2_666 . . . ?
Na1 W8 O34 Na2 -59.0(8) 2_666 . . 1_655 ?
Na8 W8 O35 Na1 -104.3(11) 2_766 . . 2_666 ?
Na8 W8 O35 Na9 110.9(13) 2_766 . . . ?
Na8 W8 O34 Na8 72.2(18) 2_766 . . . ?
Na8 W8 O34 Na2 -118.7(5) 2_766 . . 1_655 ?
Na8 W9 O37 Na2 41.1(12) 2_766 . . 2_666 ?
Na8 W9 O37 Na9 -102.2(9) 2_766 . . 2_766 ?
Na8 W9 O4 Tc1 101.9(9) 2_766 . . . ?
Na8 W1 O10 Na1 41.6(18) 1_455 . . 2_666 ?
Na8 W1 O1 Tc1 -150.9(19) 1_455 . . . ?
Na8 W1 O6 Na2 98(4) 1_455 . . . ?
Na8 W1 O6 Na3 -151.0(7) 1_455 . . . ?
Na2 W8 O35 Na1 115.6(9) 1_655 . . 2_666 ?
Na2 W8 O35 Na8 -140.1(6) 1_655 . . 2_766 ?
Na2 W8 O35 Na9 -29.2(10) 1_655 . . . ?
Na2 W8 O34 Na8 -169(2) 1_655 . . . ?
Na7 W7 O33 W9 171.8(8) . . . . ?
Na7 W7 O32 W8 169.6(15) . . . . ?
O38 W9 O37 Na2 -99.3(13) . . . 2_666 ?
O38 W9 O37 Na9 117.4(10) . . . 2_766 ?
O38 W9 O4 Tc1 -75.9(9) . . . . ?
O38 W9 O4 Na8 -177.9(7) . . . 2_766 ?
O38 W10 O3 Tc1 70.8(9) . . . . ?
O38 W10 O3 Na1 -63.8(13) . . . . ?
O35 W8 O34 Na8 121.7(18) . . . . ?
O35 W8 O34 Na2 -69.2(7) . . . 1_655 ?
O19 W4 O20 Na1 -170.7(9) . . . 2_666 ?
O33 W7 O32 W8 -21.6(18) . . . . ?
O33 W9 O37 Na2 173.8(12) . . . 2_666 ?
O33 W9 O37 Na9 30.5(10) . . . 2_766 ?
O33 W9 O4 Tc1 -4(2) . . . . ?
O33 W9 O4 Na8 -106.3(17) . . . 2_766 ?
O12 W1 O10 Na1 -97(3) . . . 2_666 ?
O12 W1 O1 Tc1 128.0(14) . . . . ?
O12 W1 O1 Na8 -81.1(8) . . . 1_455 ?
O12 W1 O6 Na2 178(4) . . . . ?
O12 W1 O6 Na3 -71.3(6) . . . . ?
O12 W2 O13 W10 -123.4(19) . . . . ?
O12 W2 O11 Na7 38(2) . . . 1_455 ?
O29 W6 O30 W7 -85.9(10) . . . . ?
O29 W6 O28 Na4 -122.0(17) . . . 2_665 ?
O29 W6 O14 W2 29(2) . . . . ?
O29 W6 O14 Na5 -176.8(7) . . . . ?
O29 W6 O26 W5 13(3) . . . . ?
O29 W6 O26 Na5 -100.7(19) . . . . ?
O29 W10 O3 Tc1 -13(2) . . . . ?
O29 W10 O3 Na1 -147.6(16) . . . . ?
O30 W7 O33 W9 -141.2(17) . . . . ?
O30 W7 O32 W8 58(3) . . . . ?
O30 W6 O28 Na4 -33.6(18) . . . 2_665 ?
O30 W6 O14 W2 -41(4) . . . . ?
O30 W6 O14 Na5 113.0(19) . . . . ?
O30 W6 O26 W5 -70.2(10) . . . . ?
O30 W6 O26 Na5 175.8(6) . . . . ?
O23 W8 O35 Na1 67.3(10) . . . 2_666 ?
O23 W8 O35 Na8 171.6(6) . . . 2_766 ?
O23 W8 O35 Na9 -77.5(12) . . . . ?
O23 W8 O34 Na8 -140.2(18) . . . . ?
O23 W8 O34 Na2 28.9(7) . . . 1_655 ?
O23 W4 O20 Na1 -73.6(10) . . . 2_666 ?
O25 W5 O21 W4 -131.6(18) . . . . ?
O25 W5 O24 Na7 25.1(18) . . . 2_765 ?
O25 W5 O24 Na6 -177.7(9) . . . . ?
O25 W7 O33 W9 -81(2) . . . . ?
O25 W7 O32 W8 136.8(18) . . . . ?
O32 W8 O35 Na1 -29(4) . . . 2_666 ?
O32 W8 O35 Na8 75(3) . . . 2_766 ?
O32 W8 O35 Na9 -174(2) . . . . ?
O32 W8 O34 Na8 -55.0(18) . . . . ?
O32 W8 O34 Na2 114.1(6) . . . 1_655 ?
O32 W7 O33 W9 16.3(17) . . . . ?
O28 W6 O30 W7 174.5(9) . . . . ?
O28 W6 O14 W2 128(2) . . . . ?
O28 W6 O14 Na5 -77.3(8) . . . . ?
O28 W6 O26 W5 -170.5(10) . . . . ?
O28 W6 O26 Na5 75.5(8) . . . . ?
O10 W1 O1 Tc1 -33.2(14) . . . . ?
O10 W1 O1 Na8 117.7(8) . . . 1_455 ?
O10 W1 O6 Na2 -12(4) . . . . ?
O10 W1 O6 Na3 98.9(8) . . . . ?
O39 W10 O3 Tc1 170.7(10) . . . . ?
O39 W10 O3 Na1 36.1(14) . . . . ?
O18 W5 O21 W4 27.0(18) . . . . ?
O18 W5 O24 Na7 -145.2(16) . . . 2_765 ?
O18 W5 O24 Na6 12.1(10) . . . . ?
O18 W3 O16 Na4 133.7(19) . . . . ?
O18 W3 O8 W1 6(3) . . . . ?
O18 W3 O8 Na3 -150.2(17) . . . . ?
O14 W6 O30 W7 -16(3) . . . . ?
O14 W6 O28 Na4 150.1(17) . . . 2_665 ?
O14 W6 O26 W5 89.2(10) . . . . ?
O14 W6 O26 Na5 -24.8(7) . . . . ?
O14 W2 O12 W1 -3(3) . . . . ?
O14 W2 O13 W10 35.1(19) . . . . ?
O14 W2 O11 Na7 -139(2) . . . 1_455 ?
O16 W3 O8 W1 -178.3(10) . . . . ?
O16 W3 O8 Na3 25.6(13) . . . . ?
O26 W5 O21 W4 -46(3) . . . . ?
O26 W5 O24 Na7 -60.5(18) . . . 2_765 ?
O26 W5 O24 Na6 96.7(10) . . . . ?
O26 W6 O30 W7 72.4(10) . . . . ?
O26 W6 O28 Na4 59.4(19) . . . 2_665 ?
O26 W6 O14 W2 -130(2) . . . . ?
O26 W6 O14 Na5 24.3(6) . . . . ?
O17 W4 O20 Na1 88.4(10) . . . 2_666 ?
O17 W3 O16 Na4 -138.0(19) . . . . ?
O17 W3 O8 W1 -77.5(10) . . . . ?
O17 W3 O8 Na3 126.5(11) . . . . ?
Na3 W1 O10 Na1 172.8(16) . . . 2_666 ?
Na3 W1 O1 Tc1 176.5(7) . . . . ?
Na3 W1 O1 Na8 -32.6(16) . . . 1_455 ?
Na3 W1 O6 Na2 -111(4) . . . . ?
O22 W8 O35 Na1 -5.4(9) . . . 2_666 ?
O22 W8 O35 Na8 98.9(6) . . . 2_766 ?
O22 W8 O35 Na9 -150.2(11) . . . . ?
O22 W8 O34 Na8 -96(3) . . . . ?
O22 W8 O34 Na2 73(3) . . . 1_655 ?
O22 W4 O20 Na1 1.1(10) . . . 2_666 ?
O22 Si1 O5 W9 -59.1(11) . . . . ?
O22 Si1 O5 W10 -174.5(8) . . . . ?
O22 Si1 O5 Tc1 64.0(11) . . . . ?
O22 Si1 O27 W5 -57.1(11) . . . . ?
O22 Si1 O27 W7 56.4(12) . . . . ?
O22 Si1 O27 W6 -178.5(10) . . . . ?
O22 Si1 O9 W3 57.9(11) . . . . ?
O22 Si1 O9 W1 -60.5(11) . . . . ?
O22 Si1 O9 W2 176.8(8) . . . . ?
O15 W3 O16 Na4 47(2) . . . . ?
O15 W3 O8 W1 80.3(10) . . . . ?
O15 W3 O8 Na3 -75.8(11) . . . . ?
O15 W2 O12 W1 -76.1(9) . . . . ?
O15 W2 O13 W10 -22(3) . . . . ?
O15 W2 O11 Na7 -54(2) . . . 1_455 ?
O5 W9 O4 Tc1 -0.8(7) . . . . ?
O5 W9 O4 Na8 -102.7(6) . . . 2_766 ?
O5 W10 O3 Tc1 -2.2(8) . . . . ?
O5 W10 O3 Na1 -136.8(13) . . . . ?
O5 Si1 O22 W8 52.4(12) . . . . ?
O5 Si1 O22 W4 -170.3(9) . . . . ?
O5 Si1 O27 W5 -178.2(8) . . . . ?
O5 Si1 O27 W7 -64.8(11) . . . . ?
O5 Si1 O27 W6 60.3(12) . . . . ?
O5 Si1 O9 W3 -179.2(8) . . . . ?
O5 Si1 O9 W1 62.5(11) . . . . ?
O5 Si1 O9 W2 -60.2(11) . . . . ?
O27 W5 O21 W4 -57.7(18) . . . . ?
O27 W7 O33 W9 -68.8(16) . . . . ?
O27 W7 O32 W8 61.6(17) . . . . ?
O27 W6 O30 W7 -2.3(8) . . . . ?
O27 W6 O14 W2 -54(2) . . . . ?
O27 W6 O14 Na5 100.0(6) . . . . ?
O27 W6 O26 W5 3.2(8) . . . . ?
O27 W6 O26 Na5 -110.8(7) . . . . ?
O27 Si1 O22 W8 -67.0(12) . . . . ?
O27 Si1 O22 W4 70.3(12) . . . . ?
O27 Si1 O5 W9 60.5(11) . . . . ?
O27 Si1 O5 W10 -54.8(11) . . . . ?
O27 Si1 O5 Tc1 -176.4(8) . . . . ?
O27 Si1 O9 W3 -62.7(11) . . . . ?
O27 Si1 O9 W1 179.0(9) . . . . ?
O27 Si1 O9 W2 56.3(11) . . . . ?
O31 W7 O33 W9 120.3(16) . . . . ?
O31 W7 O32 W8 -124.3(18) . . . . ?
O13 W10 O3 Tc1 -87.4(9) . . . . ?
O13 W10 O3 Na1 138.1(13) . . . . ?
O13 W2 O12 W1 81.4(9) . . . . ?
O13 W2 O11 Na7 135(2) . . . 1_455 ?
O8 W3 O16 Na4 -45(2) . . . . ?
O8 W1 O10 Na1 -151.3(17) . . . 2_666 ?
O8 W1 O1 Tc1 77(2) . . . . ?
O8 W1 O1 Na8 -132.2(14) . . . 1_455 ?
O8 W1 O6 Na2 -103(4) . . . . ?
O8 W1 O6 Na3 7.8(7) . . . . ?
O34 W8 O35 Na1 166.0(9) . . . 2_666 ?
O34 W8 O35 Na8 -89.7(8) . . . 2_766 ?
O34 W8 O35 Na9 21.2(13) . . . . ?
O1 W1 O10 Na1 6.3(18) . . . 2_666 ?
O1 W1 O6 Na2 91(4) . . . . ?
O1 W1 O6 Na3 -158.1(6) . . . . ?
O6 W1 O10 Na1 113.5(17) . . . 2_666 ?
O6 W1 O1 Tc1 -139.8(13) . . . . ?
O6 W1 O1 Na8 11.0(10) . . . 1_455 ?
O37 W9 O4 Tc1 -176.1(8) . . . . ?
O37 W9 O4 Na8 81.9(7) . . . 2_766 ?
O21 W5 O24 Na7 122.1(16) . . . 2_765 ?
O21 W5 O24 Na6 -80.6(10) . . . . ?
O11 W2 O12 W1 -176.4(9) . . . . ?
O11 W2 O13 W10 133.6(19) . . . . ?
O9 W3 O8 W1 5.2(8) . . . . ?
O9 W3 O8 Na3 -150.8(12) . . . . ?
O9 W1 O10 Na1 -80.1(17) . . . 2_666 ?
O9 W1 O1 Tc1 57.3(13) . . . . ?
O9 W1 O1 Na8 -151.8(8) . . . 1_455 ?
O9 W1 O6 Na2 -149(3) . . . . ?
O9 W1 O6 Na3 -38(2) . . . . ?
O9 W2 O12 W1 -3.1(8) . . . . ?
O9 W2 O13 W10 -49.6(19) . . . . ?
O9 Si1 O22 W8 173.0(8) . . . . ?
O9 Si1 O22 W4 -49.7(12) . . . . ?
O9 Si1 O5 W9 176.7(8) . . . . ?
O9 Si1 O5 W10 61.4(11) . . . . ?
O9 Si1 O5 Tc1 -60.2(11) . . . . ?
O9 Si1 O27 W5 66.2(11) . . . . ?
O9 Si1 O27 W7 179.6(9) . . . . ?
O9 Si1 O27 W6 -55.3(13) . . . . ?
O24 W5 O21 W4 127.1(18) . . . . ?
O36 W8 O35 Na1 -91.0(9) . . . 2_666 ?
O36 W8 O35 Na8 13.3(7) . . . 2_766 ?
O36 W8 O35 Na9 124.2(11) . . . . ?
O36 W8 O34 Na8 25.8(19) . . . . ?
O36 W8 O34 Na2 -165.1(5) . . . 1_655 ?
O36 W9 O37 Na2 85.9(13) . . . 2_666 ?
O36 W9 O37 Na9 -57.4(10) . . . 2_766 ?
O36 W9 O4 Tc1 80.5(8) . . . . ?
O36 W9 O4 Na8 -21.4(6) . . . 2_766 ?
O4 W9 O37 Na2 -9.2(14) . . . 2_666 ?
O4 W9 O37 Na9 -152.5(9) . . . 2_766 ?

_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 0.000 0.000 0.000 233.2 83.3 '8 water'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.894
_oxdiff_exptl_absorpt_empirical_full_min 0.320

# start Validation Reply Form
_vrf_PLAT971_sw9-sol-dichrom_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.80Ang From W4              7.41 eA-3  
RESPONSE: This peak likely arises from imperfect absorption correction
due to the heavy tungsten atom
;
_vrf_PLAT972_sw9-sol-dichrom_auto 
;
PROBLEM: Check Calcd Resid. Dens.  1.03Ang From O3             -3.53 eA-3  
RESPONSE: This negative residual density likely arises from imperfect 
absorption correction due to the heavy tungsten atom
;
_vrf_PLAT976_sw9-sol-dichrom_auto 
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From O21     .      -2.55 eA-3  
RESPONSE: This negative residual density likely arises from imperfect 
absorption correction due to the heavy tungsten atom
;
_vrf_PLAT306_sw9-sol-dichrom_auto 
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O40 Check 
RESPONSE: H atoms in solvent 
water molecules were not found from the X-ray
diffraction data.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_abs11
_database_code_depnum_ccdc_archive 'CCDC 2500438'
loop_
_audit_author_name
_audit_author_address
'Jenna Bustos'
;Oregon State University
United States of America
;
_audit_update_record             
;
2025-11-04 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cs14 O100 P2 Tc6 W20'
_chemical_formula_sum            'Cs14 O100 P2 Tc6 W20'
_chemical_formula_weight         7787.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Tc2 W20 O68 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tc Tc 0.0057 3.0049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.3520(2)
_cell_length_b                   18.3764(3)
_cell_length_c                   12.9618(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.154(2)
_cell_angle_gamma                90
_cell_volume                     2609.92(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11970
_cell_measurement_temperature    173.00(11)
_cell_measurement_theta_max      75.5020
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.039
_exptl_absorpt_coefficient_mu    84.530
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.059
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.128a (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.955
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3338
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 1 0 0.0368
-1 1 0 0.0363
0 8 6 0.0146
0 -10 -5 0.0199
7 0 -4 0.0315
0 10 -5 0.0173
0 -10 5 0.0173

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.9941 1.0139 -0.1864 0.2731 -0.0832 0.0379
-1.0028 0.9957 -0.4039 -0.1349 0.0212 0.1197
-0.3722 8.1326 6.0456 -0.0262 -0.9883 0.1502
0.3717 -9.5619 -4.9585 0.0246 0.9455 -0.3246
7.2090 0.2468 -3.8215 0.9763 0.1806 0.1195
-0.1758 9.8332 -4.5437 -0.0095 0.0012 1.0000
0.1758 -9.8332 4.5437 0.0095 -0.0012 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25612
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.443
_diffrn_reflns_theta_min         3.533
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -40.00   0.50    2.50    --  -46.92 -37.00  30.00  150
  2  ω     -7.00  26.00   0.50    2.50    --  -46.92  37.00-180.00   66
  3  ω    -69.00  11.00   0.50    2.50    --  -46.92  77.00 150.00  160
  4  ω    -42.00  25.00   0.50    2.50    --  -46.92  37.00  60.00  134
  5  ω    -26.00   8.00   0.50    2.50    --  -46.92  19.00-180.00   68
  6  ω    -41.00  22.00   0.50    2.50    --  -46.92  37.00 -60.00  126
  7  ω    -15.00  16.00   0.50    2.50    --   46.92 -57.00-180.00   62
  8  ω    -22.00  13.00   0.50    2.50    --   46.92 -19.00 -60.00   70
  9  ω     34.00  62.00   0.50    2.50    --   46.92 -57.00-180.00   56
 10  ω   -152.00-113.00   0.50    8.00    --  -91.75 -94.00 -60.00   78
 11  ω    -50.00 -21.00   0.50    8.00    --  -91.75  45.00-180.00   58
 12  ω    -51.00 -26.00   0.50    8.00    --  -91.75  45.00  90.00   50
 13  ω    -48.00 -23.00   0.50    8.00    --  -91.75  45.00  30.00   50
 14  ω   -160.00-108.00   0.50    8.00    --  -91.75 -61.00 150.00  104
 15  ω    -65.00 -39.00   0.50    8.00    --  -91.75  61.00  30.00   52
 16  ω   -105.00 -29.00   0.50    8.00    --  -91.75  77.00 -60.00  152
 17  ω     33.00  63.00   0.50    8.00    --  103.56 -61.00-150.00   60
 18  ω     56.00  96.00   0.50    8.00    --  103.56 -94.00  90.00   80
 19  ω     78.00 105.00   0.50    8.00    --  103.56 -94.00 -60.00   54
 20  ω     73.00 102.00   0.50    8.00    --  103.56 -77.00 -90.00   58
 21  ω     91.00 177.00   0.50    8.00    --  103.56  30.00 -90.00  172
 22  ω     34.00  64.00   0.50    8.00    --  103.56 -77.00 -90.00   60
 23  ω     93.00 176.00   0.50    8.00    --  103.56  15.00-120.00  166
 24  ω     71.00 101.00   0.50    8.00    --  103.56 -94.00-150.00   60
 25  ω     35.00  70.00   0.50    8.00    --  103.56 -61.00 -60.00   70
 26  ω     42.00  67.00   0.50    8.00    --  103.56 -94.00 -60.00   50
 27  ω     35.00  62.00   0.50    8.00    --  103.56 -61.00-180.00   54
 28  ω     91.00 177.00   0.50    8.00    --  103.56  30.00-180.00  172
 29  ω     32.00 104.00   0.50    8.00    --  103.56 -94.00 120.00  144
 30  ω     41.00  91.00   0.50    8.00    --  103.56 -94.00-180.00  100
 31  ω     44.00  86.00   0.50    8.00    --  103.56 -77.00  30.00   84
 32  ω     33.00  68.00   0.50    8.00    --  103.56 -61.00  30.00   70
 33  ω     36.00  70.00   0.50    8.00    --  103.56 -61.00 150.00   68
 34  ω     31.00 105.00   0.50    8.00    --  103.56 -94.00  30.00  148
 35  ω     93.00 177.00   0.50    8.00    --  103.56  30.00 150.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1360305000
_diffrn_orient_matrix_UB_12      0.0020578000
_diffrn_orient_matrix_UB_13      0.0012725000
_diffrn_orient_matrix_UB_21      -0.0271623000
_diffrn_orient_matrix_UB_22      -0.0472832000
_diffrn_orient_matrix_UB_23      -0.1015420000
_diffrn_orient_matrix_UB_31      -0.0226737000
_diffrn_orient_matrix_UB_32      0.0691430000
_diffrn_orient_matrix_UB_33      -0.0695637000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5083
_reflns_number_total             5422
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.43.128a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.128a 64-bit (release 20-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.128a (Rigaku OD, 2024)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         7.386
_refine_diff_density_min         -3.132
_refine_diff_density_rms         0.760
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5422
_refine_ls_number_restraints     479
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0955
_refine_ls_restrained_S_all      1.105
_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)+(0.0908P)²+585.9157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2493
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
;
_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
W2 W 0.52502(13) 0.34219(7) 0.89119(11) 0.0233(3) Uani 1 1 d . . . . .
W1 W 0.29690(13) 0.43895(7) 0.67771(10) 0.0222(3) Uani 1 1 d . . . . .
W5 W 0.08408(13) 0.35004(7) 0.48329(10) 0.0226(3) Uani 1 1 d . . . . .
W3 W 0.39387(13) 0.35008(8) 0.48403(11) 0.0240(3) Uani 1 1 d . . . . .
W4 W 0.18910(13) 0.34232(7) 0.88781(10) 0.0231(3) Uani 1 1 d . . . . .
Cs1 Cs 0.5676(2) 0.56932(12) 0.85033(16) 0.0323(5) Uani 1 1 d . . . . .
Cs4 Cs -0.2551(2) 0.39361(13) 0.50816(18) 0.0371(5) Uani 1 1 d . . . . .
Tc1 Tc 0.6153(3) 0.250000 0.6960(3) 0.0220(7) Uani 1 2 d S T P . .
Cs2 Cs 0.8580(2) 0.42677(14) 1.1321(2) 0.0437(6) Uani 1 1 d . . . . .
Cs3 Cs 0.1525(3) 0.250000 0.2041(3) 0.0488(9) Uani 1 2 d S T P . .
Tc2 Tc -0.0147(3) 0.250000 0.6933(3) 0.0269(7) Uani 1 2 d S T P . .
Tc3 Tc -0.2536(4) 0.250000 0.2607(3) 0.0383(9) Uani 1 2 d S T P . .
P1 P 0.2977(10) 0.250000 0.6924(8) 0.024(2) Uani 1 2 d S T P . .
O12 O 0.185(3) 0.250000 0.958(3) 0.028(5) Uani 1 2 d S T P A .
O20 O 0.367(3) 0.250000 0.446(3) 0.030(5) Uani 1 2 d S T P . .
O8 O 0.571(3) 0.250000 0.961(2) 0.025(5) Uani 1 2 d S T P A .
O18 O 0.530(2) 0.3231(14) 0.5904(19) 0.035(4) Uani 1 1 d . . . . .
O4 O 0.2793(18) 0.3175(11) 0.6182(15) 0.022(3) Uani 1 1 d . . . . .
O22 O 0.086(3) 0.250000 0.445(2) 0.024(5) Uani 1 2 d S T P . .
O9 O 0.645(2) 0.3269(15) 0.816(2) 0.040(5) Uani 1 1 d . . . . .
O21 O 0.2176(19) 0.3649(12) 0.4147(17) 0.027(4) Uani 1 1 d . . . . .
O24 O 0.009(2) 0.3269(12) 0.5866(18) 0.028(4) Uani 1 1 d . . . . .
O15 O 0.026(2) 0.3286(15) 0.814(2) 0.037(4) Uani 1 1 d . . . . .
O2 O 0.4413(19) 0.4050(10) 0.7783(15) 0.020(3) Uani 1 1 d . . . . .
O16 O 0.2106(18) 0.4055(11) 0.7732(16) 0.021(3) Uani 1 1 d . . . . .
O6 O 0.147(2) 0.4360(12) 0.5670(17) 0.029(4) Uani 1 1 d . . . . .
O3 O 0.378(2) 0.4364(13) 0.5670(17) 0.030(4) Uani 1 1 d . . . . .
O23 O -0.032(2) 0.3875(13) 0.3867(18) 0.032(4) Uani 1 1 d . . . . .
O1 O 0.306(2) 0.5304(12) 0.7055(17) 0.030(4) Uani 1 1 d . . . . .
O17 O 0.804(4) 0.250000 0.676(3) 0.045(8) Uani 1 2 d S T P A .
O19 O 0.453(2) 0.3866(14) 0.3885(19) 0.033(5) Uani 1 1 d . . . . .
O29 O 0.054(3) 0.5340(19) 0.320(2) 0.065(11) Uani 1 1 d . . . . .
O27 O -0.336(3) 0.1728(17) 0.217(3) 0.057(8) Uani 1 1 d . . . . .
O11 O 0.429(3) 0.250000 0.761(2) 0.028(5) Uani 1 2 d S T P A .
O13 O 0.177(2) 0.4022(13) 0.9847(17) 0.032(5) Uani 1 1 d . . . . .
O7 O 0.596(2) 0.4041(12) 0.9875(18) 0.030(4) Uani 1 1 d . . . . .
O25 O -0.115(4) 0.250000 0.215(3) 0.059(10) Uani 1 2 d S T P . .
O26 O -0.223(3) 0.250000 0.399(3) 0.044(7) Uani 1 2 d S T P . .
O14 O 0.209(3) 0.250000 0.761(2) 0.026(4) Uani 1 2 d S T P A .
O30 O 0.403(3) 0.250000 1.144(3) 0.042(9) Uani 1 2 d S T P . .
O28 O 0.854(3) 0.429(2) 0.882(3) 0.070(10) Uani 1 1 d . . . . .
O5 O 0.3684(19) 0.3366(11) 0.9161(16) 0.024(4) Uiso 1 1 d . . . A 1
O31 O -0.283(5) 0.443(3) 0.677(5) 0.119(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 Cs1 4.101(2) 3_667 ?
W2 Cs1 4.251(3) . ?
W2 Cs2 4.504(3) . ?
W2 O8 1.927(14) . ?
W2 O9 1.89(3) . ?
W2 O2 1.91(2) . ?
W2 O11 2.43(2) . ?
W2 O7 1.72(2) . ?
W2 O5 1.89(2) . ?
W1 Cs1 4.073(2) . ?
W1 Cs4 3.860(2) 3_566 ?
W1 Cs2 4.186(3) 3_667 ?
W1 O4 2.35(2) . ?
W1 O2 1.91(2) . ?
W1 O16 1.87(2) . ?
W1 O6 1.92(2) . ?
W1 O3 1.90(2) . ?
W1 O1 1.72(2) . ?
W5 Cs4 4.027(3) . ?
W5 Cs3 4.307(3) . ?
W5 O4 2.51(2) . ?
W5 O22 1.905(8) . ?
W5 O21 1.97(2) . ?
W5 O24 1.81(2) . ?
W5 O6 1.94(2) . ?
W5 O23 1.71(2) . ?
W3 Cs4 3.996(3) 1_655 ?
W3 Cs3 4.342(4) . ?
W3 O20 1.907(9) . ?
W3 O18 1.85(2) . ?
W3 O4 2.50(2) . ?
W3 O21 1.99(2) . ?
W3 O3 1.95(2) . ?
W3 O19 1.69(2) . ?
W4 Cs1 4.109(2) 3_667 ?
W4 Cs2 4.276(3) 3_667 ?
W4 O12 1.930(15) . ?
W4 O15 1.87(2) . ?
W4 O16 1.95(2) . ?
W4 O13 1.70(2) . ?
W4 O14 2.41(2) . ?
W4 O5 1.97(2) . ?
Cs1 O2 3.368(19) . ?
Cs1 O1 3.16(2) . ?
Cs1 O19 3.15(2) 3_666 ?
Cs1 O27 3.18(3) 2_556 ?
Cs1 O13 3.17(3) 3_667 ?
Cs1 O7 3.18(2) 3_667 ?
Cs1 O7 3.49(2) . ?
Cs1 O30 3.336(4) 3_667 ?
Cs1 O5 3.40(2) 3_667 ?
Cs4 O18 3.18(2) 1_455 ?
Cs4 O24 3.15(2) . ?
Cs4 O6 3.59(2) 3_566 ?
Cs4 O3 3.46(2) 3_566 ?
Cs4 O23 3.31(2) . ?
Cs4 O1 3.02(2) 3_566 ?
Cs4 O17 3.37(3) 1_455 ?
Cs4 O19 3.27(2) 1_455 ?
Cs4 O29 3.05(4) 3_566 ?
Cs4 O26 3.06(2) . ?
Cs4 O31 2.46(5) . ?
Tc1 O18 1.98(3) 4_565 ?
Tc1 O18 1.98(3) . ?
Tc1 O9 2.07(3) 4_565 ?
Tc1 O9 2.07(3) . ?
Tc1 O17 2.22(4) . ?
Tc1 O11 2.47(3) . ?
Cs2 Tc3 4.005(4) 1_656 ?
Cs2 O16 3.48(2) 3_667 ?
Cs2 O23 3.29(2) 1_656 ?
Cs2 O1 3.25(2) 3_667 ?
Cs2 O29 3.45(4) 1_656 ?
Cs2 O27 3.26(3) 4_666 ?
Cs2 O13 3.47(2) 3_667 ?
Cs2 O7 3.11(2) . ?
Cs2 O25 3.410(13) 1_656 ?
Cs2 O28 3.23(4) . ?
Cs3 O12 3.31(3) 1_554 ?
Cs3 O20 3.43(3) . ?
Cs3 O22 3.40(3) . ?
Cs3 O21 3.38(2) 4_565 ?
Cs3 O21 3.38(2) . ?
Cs3 O25 3.07(4) . ?
Cs3 O30 3.14(3) 1_554 ?
Tc2 O24 2.04(2) 4_565 ?
Tc2 O24 2.04(2) . ?
Tc2 O15 2.09(3) 4_565 ?
Tc2 O15 2.09(3) . ?
Tc2 O17 2.01(4) 1_455 ?
Tc2 O14 2.46(3) . ?
Tc3 O27 1.71(3) 4_565 ?
Tc3 O27 1.71(3) . ?
Tc3 O25 1.82(5) . ?
Tc3 O26 1.73(4) . ?
P1 O4 1.55(2) . ?
P1 O4 1.55(2) 4_565 ?
P1 O11 1.53(3) . ?
P1 O14 1.51(3) . ?

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
Cs1 W2 Cs1 76.95(5) 3_667 . ?
Cs1 W2 Cs2 69.18(5) 3_667 . ?
Cs1 W2 Cs2 69.23(5) . . ?
O8 W2 Cs1 153.7(8) . . ?
O8 W2 Cs1 93.4(9) . 3_667 ?
O8 W2 Cs2 84.5(8) . . ?
O8 W2 O11 74.3(9) . . ?
O9 W2 Cs1 87.8(8) . . ?
O9 W2 Cs1 148.4(9) . 3_667 ?
O9 W2 Cs2 79.6(9) . . ?
O9 W2 O8 88.3(12) . . ?
O9 W2 O2 88.7(9) . . ?
O9 W2 O11 78.0(12) . . ?
O9 W2 O5 156.4(11) . . ?
O2 W2 Cs1 101.7(6) . 3_667 ?
O2 W2 Cs1 50.3(6) . . ?
O2 W2 Cs2 118.8(6) . . ?
O2 W2 O8 155.5(9) . . ?
O2 W2 O11 81.3(8) . . ?
O11 W2 Cs1 132.7(8) . 3_667 ?
O11 W2 Cs1 129.9(5) . . ?
O11 W2 Cs2 149.4(7) . . ?
O7 W2 Cs1 52.8(7) . . ?
O7 W2 Cs1 46.9(8) . 3_667 ?
O7 W2 Cs2 28.7(8) . . ?
O7 W2 O8 102.9(10) . . ?
O7 W2 O9 102.0(12) . . ?
O7 W2 O2 101.5(9) . . ?
O7 W2 O11 177.2(9) . . ?
O7 W2 O5 101.1(10) . . ?
O5 W2 Cs1 55.2(6) . 3_667 ?
O5 W2 Cs1 102.5(6) . . ?
O5 W2 Cs2 123.8(6) . . ?
O5 W2 O8 91.2(11) . . ?
O5 W2 O2 82.0(8) . . ?
O5 W2 O11 79.1(10) . . ?
Cs1 W1 Cs2 72.70(5) . 3_667 ?
Cs4 W1 Cs1 79.99(5) 3_566 . ?
Cs4 W1 Cs2 84.01(6) 3_566 3_667 ?
O4 W1 Cs1 136.5(5) . . ?
O4 W1 Cs4 124.4(5) . 3_566 ?
O4 W1 Cs2 137.7(5) . 3_667 ?
O2 W1 Cs1 55.1(6) . . ?
O2 W1 Cs4 129.0(5) . 3_566 ?
O2 W1 Cs2 102.0(6) . 3_667 ?
O2 W1 O4 84.2(7) . . ?
O2 W1 O6 159.2(9) . . ?
O16 W1 Cs1 106.3(6) . . ?
O16 W1 Cs4 132.4(6) . 3_566 ?
O16 W1 Cs2 55.4(6) . 3_667 ?
O16 W1 O4 83.7(8) . . ?
O16 W1 O2 86.9(8) . . ?
O16 W1 O6 88.3(9) . . ?
O16 W1 O3 159.0(9) . . ?
O6 W1 Cs1 145.3(7) . . ?
O6 W1 Cs4 67.4(7) . 3_566 ?
O6 W1 Cs2 91.8(7) . 3_667 ?
O6 W1 O4 75.2(8) . . ?
O3 W1 Cs1 89.0(7) . . ?
O3 W1 Cs4 63.4(7) . 3_566 ?
O3 W1 Cs2 145.2(7) . 3_667 ?
O3 W1 O4 75.3(8) . . ?
O3 W1 O2 90.4(9) . . ?
O3 W1 O6 86.9(10) . . ?
O1 W1 Cs1 46.8(7) . . ?
O1 W1 Cs4 48.8(7) . 3_566 ?
O1 W1 Cs2 46.3(8) . 3_667 ?
O1 W1 O4 173.2(9) . . ?
O1 W1 O2 100.6(9) . . ?
O1 W1 O16 101.2(10) . . ?
O1 W1 O6 100.2(10) . . ?
O1 W1 O3 99.8(11) . . ?
Cs4 W5 Cs3 122.58(7) . . ?
O4 W5 Cs4 132.8(5) . . ?
O4 W5 Cs3 99.4(5) . . ?
O22 W5 Cs4 106.8(10) . . ?
O22 W5 Cs3 49.7(9) . . ?
O22 W5 O4 83.3(10) . . ?
O22 W5 O21 87.4(11) . . ?
O22 W5 O6 154.3(11) . . ?
O21 W5 Cs4 151.0(6) . . ?
O21 W5 Cs3 49.5(7) . . ?
O21 W5 O4 72.8(8) . . ?
O24 W5 Cs4 49.1(7) . . ?
O24 W5 Cs3 137.9(7) . . ?
O24 W5 O4 85.9(8) . . ?
O24 W5 O22 90.3(11) . . ?
O24 W5 O21 158.7(9) . . ?
O24 W5 O6 87.3(10) . . ?
O6 W5 Cs4 90.8(7) . . ?
O6 W5 Cs3 134.0(7) . . ?
O6 W5 O4 71.1(8) . . ?
O6 W5 O21 85.7(10) . . ?
O23 W5 Cs4 53.5(8) . . ?
O23 W5 Cs3 80.3(8) . . ?
O23 W5 O4 168.2(9) . . ?
O23 W5 O22 104.9(12) . . ?
O23 W5 O21 98.8(10) . . ?
O23 W5 O24 102.2(11) . . ?
O23 W5 O6 100.5(10) . . ?
Cs4 W3 Cs3 123.28(7) 1_655 . ?
O20 W3 Cs4 107.5(10) . 1_655 ?
O20 W3 Cs3 49.7(9) . . ?
O20 W3 O4 82.7(11) . . ?
O20 W3 O21 86.8(12) . . ?
O20 W3 O3 153.6(12) . . ?
O18 W3 Cs4 51.2(8) . 1_655 ?
O18 W3 Cs3 137.0(8) . . ?
O18 W3 O20 88.8(12) . . ?
O18 W3 O4 84.4(9) . . ?
O18 W3 O21 157.0(10) . . ?
O18 W3 O3 89.1(10) . . ?
O4 W3 Cs4 133.1(5) . 1_655 ?
O4 W3 Cs3 98.6(5) . . ?
O21 W3 Cs4 150.9(6) . 1_655 ?
O21 W3 Cs3 48.6(7) . . ?
O21 W3 O4 72.7(8) . . ?
O3 W3 Cs4 91.5(7) . 1_655 ?
O3 W3 Cs3 132.6(7) . . ?
O3 W3 O4 70.9(8) . . ?
O3 W3 O21 85.0(10) . . ?
O19 W3 Cs4 53.1(8) . 1_655 ?
O19 W3 Cs3 80.9(8) . . ?
O19 W3 O20 105.0(13) . . ?
O19 W3 O18 103.7(11) . . ?
O19 W3 O4 168.7(10) . . ?
O19 W3 O21 99.2(10) . . ?
O19 W3 O3 101.0(11) . . ?
Cs1 W4 Cs2 72.80(5) 3_667 3_667 ?
O12 W4 Cs1 92.9(9) . 3_667 ?
O12 W4 Cs2 152.0(8) . 3_667 ?
O12 W4 O16 154.7(10) . . ?
O12 W4 O14 73.7(10) . . ?
O12 W4 O5 90.9(11) . . ?
O15 W4 Cs1 147.1(8) . 3_667 ?
O15 W4 Cs2 90.6(8) . 3_667 ?
O15 W4 O12 88.9(12) . . ?
O15 W4 O16 89.7(10) . . ?
O15 W4 O14 79.3(11) . . ?
O15 W4 O5 157.7(10) . . ?
O16 W4 Cs1 101.7(5) . 3_667 ?
O16 W4 Cs2 53.3(6) . 3_667 ?
O16 W4 O14 81.2(8) . . ?
O16 W4 O5 81.0(8) . . ?
O13 W4 Cs1 45.8(8) . 3_667 ?
O13 W4 Cs2 51.0(8) . 3_667 ?
O13 W4 O12 101.8(11) . . ?
O13 W4 O15 101.7(12) . . ?
O13 W4 O16 103.2(10) . . ?
O13 W4 O14 175.4(9) . . ?
O13 W4 O5 100.2(11) . . ?
O14 W4 Cs1 132.6(8) . 3_667 ?
O14 W4 Cs2 133.6(5) . 3_667 ?
O5 W4 Cs1 55.2(6) . 3_667 ?
O5 W4 Cs2 99.8(6) . 3_667 ?
O5 W4 O14 79.2(10) . . ?
W2 Cs1 W4 55.18(4) 3_667 3_667 ?
W1 Cs1 W2 111.37(6) . 3_667 ?
W1 Cs1 W4 159.03(6) . 3_667 ?
O2 Cs1 W2 113.6(3) . 3_667 ?
O2 Cs1 W1 27.8(4) . . ?
O2 Cs1 W4 136.8(4) . 3_667 ?
O2 Cs1 O7 48.5(5) . . ?
O2 Cs1 O5 132.8(5) . 3_667 ?
O1 Cs1 W2 100.0(4) . 3_667 ?
O1 Cs1 W1 23.3(4) . . ?
O1 Cs1 W4 155.0(4) . 3_667 ?
O1 Cs1 O2 50.6(5) . . ?
O1 Cs1 O27 52.3(7) . 2_556 ?
O1 Cs1 O13 173.7(6) . 3_667 ?
O1 Cs1 O7 93.0(5) . . ?
O1 Cs1 O7 78.9(6) . 3_667 ?
O1 Cs1 O30 108.2(7) . 3_667 ?
O1 Cs1 O5 126.5(6) . 3_667 ?
O19 Cs1 W2 137.1(5) 3_666 3_667 ?
O19 Cs1 W1 76.1(4) 3_666 . ?
O19 Cs1 W4 124.9(4) 3_666 3_667 ?
O19 Cs1 O2 92.4(6) 3_666 . ?
O19 Cs1 O1 69.9(6) 3_666 . ?
O19 Cs1 O27 74.5(8) 3_666 2_556 ?
O19 Cs1 O13 116.2(6) 3_666 3_667 ?
O19 Cs1 O7 134.3(6) 3_666 . ?
O19 Cs1 O7 134.7(6) 3_666 3_667 ?
O19 Cs1 O30 75.4(9) 3_666 3_667 ?
O19 Cs1 O5 133.6(6) 3_666 3_667 ?
O27 Cs1 W2 67.4(7) 2_556 3_667 ?
O27 Cs1 W1 75.5(6) 2_556 . ?
O27 Cs1 W4 108.7(6) 2_556 3_667 ?
O27 Cs1 O2 101.4(7) 2_556 . ?
O27 Cs1 O7 128.2(7) 2_556 . ?
O27 Cs1 O7 60.4(7) 2_556 3_667 ?
O27 Cs1 O30 58.8(8) 2_556 3_667 ?
O27 Cs1 O5 84.8(7) 2_556 3_667 ?
O13 Cs1 W2 76.6(4) 3_667 3_667 ?
O13 Cs1 W1 153.5(4) 3_667 . ?
O13 Cs1 W4 22.7(4) 3_667 3_667 ?
O13 Cs1 O2 125.7(6) 3_667 . ?
O13 Cs1 O27 129.3(7) 3_667 2_556 ?
O13 Cs1 O7 81.6(6) 3_667 . ?
O13 Cs1 O7 96.8(5) 3_667 3_667 ?
O13 Cs1 O30 75.6(7) 3_667 3_667 ?
O13 Cs1 O5 50.9(5) 3_667 3_667 ?
O7 Cs1 W2 23.3(4) 3_667 3_667 ?
O7 Cs1 W2 86.4(4) . 3_667 ?
O7 Cs1 W1 88.1(4) 3_667 . ?
O7 Cs1 W1 74.0(4) . . ?
O7 Cs1 W4 77.0(4) 3_667 3_667 ?
O7 Cs1 W4 88.3(4) . 3_667 ?
O7 Cs1 O2 92.4(5) 3_667 . ?
O7 Cs1 O7 77.8(6) 3_667 . ?
O7 Cs1 O30 84.6(8) 3_667 3_667 ?
O7 Cs1 O5 50.1(5) 3_667 3_667 ?
O30 Cs1 W2 68.5(7) 3_667 3_667 ?
O30 Cs1 W1 130.9(6) 3_667 . ?
O30 Cs1 W4 63.0(7) 3_667 3_667 ?
O30 Cs1 O2 158.7(7) 3_667 . ?
O30 Cs1 O7 149.2(8) 3_667 . ?
O30 Cs1 O5 58.4(8) 3_667 3_667 ?
O5 Cs1 W2 27.2(4) 3_667 3_667 ?
O5 Cs1 W1 138.1(4) 3_667 . ?
O5 Cs1 W4 28.5(4) 3_667 3_667 ?
O5 Cs1 O7 91.1(5) 3_667 . ?
O18 Cs4 W1 123.6(5) 1_455 3_566 ?
O18 Cs4 O6 142.4(6) 1_455 3_566 ?
O18 Cs4 O3 99.9(6) 1_455 3_566 ?
O18 Cs4 O23 153.3(6) 1_455 . ?
O18 Cs4 O17 60.4(9) 1_455 1_455 ?
O18 Cs4 O19 51.2(6) 1_455 1_455 ?
O24 Cs4 W1 117.6(4) . 3_566 ?
O24 Cs4 O18 118.8(6) . 1_455 ?
O24 Cs4 O6 93.6(6) . 3_566 ?
O24 Cs4 O3 136.3(6) . 3_566 ?
O24 Cs4 O23 50.2(6) . . ?
O24 Cs4 O17 58.4(8) . 1_455 ?
O24 Cs4 O19 153.8(6) . 1_455 ?
O6 Cs4 W1 29.6(3) 3_566 3_566 ?
O3 Cs4 W1 29.4(4) 3_566 3_566 ?
O3 Cs4 O6 43.7(5) 3_566 3_566 ?
O23 Cs4 W1 73.4(4) . 3_566 ?
O23 Cs4 O6 62.8(6) . 3_566 ?
O23 Cs4 O3 101.5(5) . 3_566 ?
O23 Cs4 O17 103.4(8) . 1_455 ?
O1 Cs4 W1 25.3(4) 3_566 3_566 ?
O1 Cs4 O18 121.1(6) 3_566 1_455 ?
O1 Cs4 O24 114.4(6) 3_566 . ?
O1 Cs4 O6 49.0(5) 3_566 3_566 ?
O1 Cs4 O3 50.0(6) 3_566 3_566 ?
O1 Cs4 O23 64.2(6) 3_566 . ?
O1 Cs4 O17 155.7(7) 3_566 1_455 ?
O1 Cs4 O19 70.0(6) 3_566 1_455 ?
O1 Cs4 O29 113.3(8) 3_566 3_566 ?
O1 Cs4 O26 89.5(8) 3_566 . ?
O17 Cs4 W1 175.7(7) 1_455 3_566 ?
O17 Cs4 O6 146.4(7) 1_455 3_566 ?
O17 Cs4 O3 152.4(8) 1_455 3_566 ?
O19 Cs4 W1 78.0(4) 1_455 3_566 ?
O19 Cs4 O6 106.3(6) 1_455 3_566 ?
O19 Cs4 O3 67.5(6) 1_455 3_566 ?
O19 Cs4 O23 125.3(6) 1_455 . ?
O19 Cs4 O17 106.3(8) 1_455 1_455 ?
O29 Cs4 W1 93.2(6) 3_566 3_566 ?
O29 Cs4 O18 115.2(7) 3_566 1_455 ?
O29 Cs4 O24 57.7(6) 3_566 . ?
O29 Cs4 O6 64.8(7) 3_566 3_566 ?
O29 Cs4 O3 89.0(7) 3_566 3_566 ?
O29 Cs4 O23 81.0(7) 3_566 . ?
O29 Cs4 O17 83.4(9) 3_566 1_455 ?
O29 Cs4 O19 146.7(7) 3_566 1_455 ?
O29 Cs4 O26 123.9(8) 3_566 . ?
O26 Cs4 W1 114.1(7) . 3_566 ?
O26 Cs4 O18 89.9(8) . 1_455 ?
O26 Cs4 O24 66.2(8) . . ?
O26 Cs4 O6 122.4(8) . 3_566 ?
O26 Cs4 O3 137.4(8) . 3_566 ?
O26 Cs4 O23 63.4(8) . . ?
O26 Cs4 O17 66.3(9) . 1_455 ?
O26 Cs4 O19 88.5(8) . 1_455 ?
O31 Cs4 W1 103.7(14) . 3_566 ?
O31 Cs4 O18 64.2(14) . 1_455 ?
O31 Cs4 O24 100.9(15) . . ?
O31 Cs4 O6 92.9(14) . 3_566 ?
O31 Cs4 O3 77.3(15) . 3_566 ?
O31 Cs4 O23 136.5(14) . . ?
O31 Cs4 O1 127.2(15) . 3_566 ?
O31 Cs4 O17 76.5(15) . 1_455 ?
O31 Cs4 O19 94.9(15) . 1_455 ?
O31 Cs4 O29 55.6(15) . 3_566 ?
O31 Cs4 O26 142.0(15) . . ?
Cs4 Tc1 Cs4 79.79(9) 4_665 1_655 ?
O18 Tc1 Cs4 102.3(7) 4_565 1_655 ?
O18 Tc1 Cs4 48.9(7) 4_565 4_665 ?
O18 Tc1 Cs4 48.9(7) . 1_655 ?
O18 Tc1 Cs4 102.3(7) . 4_665 ?
O18 Tc1 O18 85.4(14) . 4_565 ?
O18 Tc1 O9 90.7(10) 4_565 4_565 ?
O18 Tc1 O9 159.9(10) 4_565 . ?
O18 Tc1 O9 159.9(10) . 4_565 ?
O18 Tc1 O9 90.7(10) . . ?
O18 Tc1 O17 103.4(10) 4_565 . ?
O18 Tc1 O17 103.4(11) . . ?
O18 Tc1 O11 85.9(9) 4_565 . ?
O18 Tc1 O11 85.9(9) . . ?
O9 Tc1 Cs4 89.7(7) 4_565 4_665 ?
O9 Tc1 Cs4 89.7(7) . 1_655 ?
O9 Tc1 Cs4 150.7(7) 4_565 1_655 ?
O9 Tc1 Cs4 150.7(7) . 4_665 ?
O9 Tc1 O9 86.2(14) 4_565 . ?
O9 Tc1 O17 96.7(11) 4_565 . ?
O9 Tc1 O17 96.7(11) . . ?
O9 Tc1 O11 74.1(9) . . ?
O9 Tc1 O11 74.1(9) 4_565 . ?
O17 Tc1 Cs4 55.0(7) . 1_655 ?
O17 Tc1 Cs4 55.0(7) . 4_665 ?
O17 Tc1 O11 167.1(13) . . ?
O11 Tc1 Cs4 132.2(4) . 4_665 ?
O11 Tc1 Cs4 132.2(4) . 1_655 ?
W1 Cs2 W4 52.08(4) 3_667 3_667 ?
Tc3 Cs2 W1 90.33(8) 1_656 3_667 ?
Tc3 Cs2 W4 141.42(9) 1_656 3_667 ?
O16 Cs2 W1 26.3(3) 3_667 3_667 ?
O16 Cs2 W4 26.7(3) 3_667 3_667 ?
O16 Cs2 Tc3 116.6(4) 3_667 1_656 ?
O23 Cs2 W1 69.2(4) 1_656 3_667 ?
O23 Cs2 W4 106.7(4) 1_656 3_667 ?
O23 Cs2 Tc3 58.8(4) 1_656 1_656 ?
O23 Cs2 O16 84.3(5) 1_656 3_667 ?
O23 Cs2 O29 54.1(7) 1_656 1_656 ?
O23 Cs2 O13 127.4(6) 1_656 3_667 ?
O23 Cs2 O25 59.7(8) 1_656 1_656 ?
O1 Cs2 W1 22.5(4) 3_667 3_667 ?
O1 Cs2 W4 73.4(4) 3_667 3_667 ?
O1 Cs2 Tc3 68.3(4) 3_667 1_656 ?
O1 Cs2 O16 48.6(5) 3_667 3_667 ?
O1 Cs2 O23 62.2(6) 3_667 1_656 ?
O1 Cs2 O29 77.1(6) 3_667 1_656 ?
O1 Cs2 O27 50.8(8) 3_667 4_666 ?
O1 Cs2 O13 92.5(5) 3_667 3_667 ?
O1 Cs2 O25 92.7(9) 3_667 1_656 ?
O29 Cs2 W1 62.7(5) 1_656 3_667 ?
O29 Cs2 W4 61.6(5) 1_656 3_667 ?
O29 Cs2 Tc3 112.7(5) 1_656 1_656 ?
O29 Cs2 O16 53.7(5) 1_656 3_667 ?
O29 Cs2 O13 76.6(6) 1_656 3_667 ?
O27 Cs2 W1 73.0(6) 4_666 3_667 ?
O27 Cs2 W4 119.5(6) 4_666 3_667 ?
O27 Cs2 Tc3 24.6(5) 4_666 1_656 ?
O27 Cs2 O16 98.3(7) 4_666 3_667 ?
O27 Cs2 O23 69.5(7) 4_666 1_656 ?
O27 Cs2 O29 116.7(8) 4_666 1_656 ?
O27 Cs2 O13 130.2(7) 4_666 3_667 ?
O27 Cs2 O25 51.2(9) 4_666 1_656 ?
O13 Cs2 W1 72.9(3) 3_667 3_667 ?
O13 Cs2 W4 22.4(3) 3_667 3_667 ?
O13 Cs2 Tc3 154.8(4) 3_667 1_656 ?
O13 Cs2 O16 48.7(5) 3_667 3_667 ?
O7 Cs2 W1 87.1(5) . 3_667 ?
O7 Cs2 W4 90.6(4) . 3_667 ?
O7 Cs2 Tc3 77.6(4) . 1_656 ?
O7 Cs2 O16 93.6(5) . 3_667 ?
O7 Cs2 O23 128.9(6) . 1_656 ?
O7 Cs2 O1 78.6(6) . 3_667 ?
O7 Cs2 O29 147.3(6) . 1_656 ?
O7 Cs2 O27 60.3(7) . 4_666 ?
O7 Cs2 O13 82.9(6) . 3_667 ?
O7 Cs2 O25 93.3(8) . 1_656 ?
O7 Cs2 O28 68.7(8) . . ?
O25 Cs2 W1 113.2(8) 1_656 3_667 ?
O25 Cs2 W4 164.5(7) 1_656 3_667 ?
O25 Cs2 Tc3 27.0(8) 1_656 1_656 ?
O25 Cs2 O16 138.0(8) 1_656 3_667 ?
O25 Cs2 O29 109.4(8) 1_656 1_656 ?
O25 Cs2 O13 172.8(8) 1_656 3_667 ?
O28 Cs2 W1 133.4(7) . 3_667 ?
O28 Cs2 W4 87.7(7) . 3_667 ?
O28 Cs2 Tc3 120.2(6) . 1_656 ?
O28 Cs2 O16 113.5(8) . 3_667 ?
O28 Cs2 O23 155.7(8) . 1_656 ?
O28 Cs2 O1 142.0(8) . 3_667 ?
O28 Cs2 O29 122.5(8) . 1_656 ?
O28 Cs2 O27 120.7(9) . 4_666 ?
O28 Cs2 O13 65.3(8) . 3_667 ?
O28 Cs2 O25 107.6(10) . 1_656 ?
W5 Cs3 W5 50.54(5) 4_565 . ?
W5 Cs3 W3 47.94(4) 4_565 4_565 ?
W5 Cs3 W3 72.05(6) . 4_565 ?
W5 Cs3 W3 47.95(4) . . ?
W5 Cs3 W3 72.05(6) 4_565 . ?
W5 Cs3 Cs2 65.54(5) 4_565 4_464 ?
W5 Cs3 Cs2 101.05(8) . 4_464 ?
W3 Cs3 W3 50.12(6) . 4_565 ?
W3 Cs3 Cs2 137.59(9) . 4_464 ?
W3 Cs3 Cs2 97.90(5) 4_565 4_464 ?
O12 Cs3 W5 154.30(11) 1_554 4_565 ?
O12 Cs3 W5 154.30(10) 1_554 . ?
O12 Cs3 W3 126.9(5) 1_554 . ?
O12 Cs3 W3 126.9(5) 1_554 4_565 ?
O12 Cs3 Cs2 93.6(4) 1_554 4_464 ?
O12 Cs3 O20 130.5(8) 1_554 . ?
O12 Cs3 O22 173.8(8) 1_554 . ?
O12 Cs3 O21 136.4(4) 1_554 4_565 ?
O12 Cs3 O21 136.4(4) 1_554 . ?
O20 Cs3 W5 58.2(5) . . ?
O20 Cs3 W5 58.2(5) . 4_565 ?
O20 Cs3 W3 25.08(4) . . ?
O20 Cs3 W3 25.08(4) . 4_565 ?
O20 Cs3 Cs2 119.5(3) . 4_464 ?
O22 Cs3 W5 25.30(4) . . ?
O22 Cs3 W5 25.30(4) . 4_565 ?
O22 Cs3 W3 58.4(5) . 4_565 ?
O22 Cs3 W3 58.4(5) . . ?
O22 Cs3 Cs2 82.0(4) . 4_464 ?
O22 Cs3 O20 55.7(8) . . ?
O21 Cs3 W5 68.7(4) . 4_565 ?
O21 Cs3 W5 68.7(4) 4_565 . ?
O21 Cs3 W5 26.3(4) . . ?
O21 Cs3 W5 26.3(4) 4_565 4_565 ?
O21 Cs3 W3 68.4(4) . 4_565 ?
O21 Cs3 W3 68.4(4) 4_565 . ?
O21 Cs3 W3 26.2(4) 4_565 4_565 ?
O21 Cs3 W3 26.2(4) . . ?
O21 Cs3 Cs2 73.4(4) 4_565 4_464 ?
O21 Cs3 Cs2 127.0(4) . 4_464 ?
O21 Cs3 O20 46.2(5) . . ?
O21 Cs3 O20 46.2(5) 4_565 . ?
O21 Cs3 O22 46.5(4) 4_565 . ?
O21 Cs3 O22 46.5(4) . . ?
O21 Cs3 O21 77.4(7) . 4_565 ?
O25 Cs3 W5 64.2(7) . 4_565 ?
O25 Cs3 W5 64.2(7) . . ?
O25 Cs3 W3 112.1(7) . . ?
O25 Cs3 W3 112.1(7) . 4_565 ?
O25 Cs3 Cs2 48.1(2) . 4_464 ?
O25 Cs3 O12 113.9(10) . 1_554 ?
O25 Cs3 O20 115.6(10) . . ?
O25 Cs3 O22 59.9(9) . . ?
O25 Cs3 O21 88.4(7) . 4_565 ?
O25 Cs3 O21 88.4(7) . . ?
O25 Cs3 O30 168.6(11) . 1_554 ?
O30 Cs3 W5 125.7(6) 1_554 4_565 ?
O30 Cs3 W5 125.7(6) 1_554 . ?
O30 Cs3 W3 78.1(7) 1_554 . ?
O30 Cs3 W3 78.1(7) 1_554 4_565 ?
O30 Cs3 Cs2 127.6(3) 1_554 4_464 ?
O30 Cs3 O12 54.7(9) 1_554 1_554 ?
O30 Cs3 O20 75.8(9) 1_554 . ?
O30 Cs3 O22 131.4(9) 1_554 . ?
O30 Cs3 O21 100.4(7) 1_554 4_565 ?
O30 Cs3 O21 100.4(7) 1_554 . ?
Cs4 Tc2 Cs4 80.32(9) 4_565 . ?
O24 Tc2 Cs4 103.6(6) . 4_565 ?
O24 Tc2 Cs4 48.9(6) . . ?
O24 Tc2 Cs4 48.9(6) 4_565 4_565 ?
O24 Tc2 Cs4 103.6(6) 4_565 . ?
O24 Tc2 O24 87.5(12) . 4_565 ?
O24 Tc2 O15 89.2(9) . . ?
O24 Tc2 O15 160.4(9) . 4_565 ?
O24 Tc2 O15 89.2(9) 4_565 4_565 ?
O24 Tc2 O15 160.4(9) 4_565 . ?
O24 Tc2 O14 86.3(8) . . ?
O24 Tc2 O14 86.3(8) 4_565 . ?
O15 Tc2 Cs4 88.6(7) . . ?
O15 Tc2 Cs4 88.6(7) 4_565 4_565 ?
O15 Tc2 Cs4 150.1(7) 4_565 . ?
O15 Tc2 Cs4 150.1(7) . 4_565 ?
O15 Tc2 O15 87.4(14) 4_565 . ?
O15 Tc2 O14 74.2(8) . . ?
O15 Tc2 O14 74.2(8) 4_565 . ?
O17 Tc2 Cs4 55.1(7) 1_455 4_565 ?
O17 Tc2 Cs4 55.1(7) 1_455 . ?
O17 Tc2 O24 103.7(11) 1_455 . ?
O17 Tc2 O24 103.7(11) 1_455 4_565 ?
O17 Tc2 O15 95.8(11) 1_455 . ?
O17 Tc2 O15 95.8(11) 1_455 4_565 ?
O17 Tc2 O14 166.0(14) 1_455 . ?
O14 Tc2 Cs4 132.6(4) . . ?
O14 Tc2 Cs4 132.6(4) . 4_565 ?
Cs4 Tc3 Cs4 78.81(10) . 4_565 ?
Cs2 Tc3 Cs4 154.35(12) 1_454 4_565 ?
Cs2 Tc3 Cs4 82.63(5) 1_454 . ?
Cs2 Tc3 Cs4 82.63(5) 4_464 4_565 ?
Cs2 Tc3 Cs4 154.35(12) 4_464 . ?
Cs2 Tc3 Cs2 108.41(13) 4_464 1_454 ?
O27 Tc3 Cs4 132.1(12) 4_565 4_565 ?
O27 Tc3 Cs4 67.5(12) . 4_565 ?
O27 Tc3 Cs4 67.5(12) 4_565 . ?
O27 Tc3 Cs4 132.1(12) . . ?
O27 Tc3 Cs2 137.7(12) . 1_454 ?
O27 Tc3 Cs2 52.7(10) 4_565 1_454 ?
O27 Tc3 Cs2 137.7(12) 4_565 4_464 ?
O27 Tc3 Cs2 52.7(10) . 4_464 ?
O27 Tc3 O27 112(2) . 4_565 ?
O27 Tc3 O25 109.6(13) . . ?
O27 Tc3 O25 109.6(13) 4_565 . ?
O27 Tc3 O26 106.7(14) . . ?
O27 Tc3 O26 106.7(14) 4_565 . ?
O25 Tc3 Cs4 115.3(9) . . ?
O25 Tc3 Cs4 115.3(9) . 4_565 ?
O25 Tc3 Cs2 58.0(4) . 1_454 ?
O25 Tc3 Cs2 58.0(4) . 4_464 ?
O26 Tc3 Cs4 40.8(3) . 4_565 ?
O26 Tc3 Cs4 40.8(3) . . ?
O26 Tc3 Cs2 115.5(6) . 1_454 ?
O26 Tc3 Cs2 115.5(5) . 4_464 ?
O26 Tc3 O25 112.2(18) . . ?
O4 P1 O4 106.3(16) . 4_565 ?
O11 P1 O4 108.4(11) . 4_565 ?
O11 P1 O4 108.4(11) . . ?
O14 P1 O4 111.3(11) . 4_565 ?
O14 P1 O4 111.3(11) . . ?
O14 P1 O11 110.9(19) . . ?
W4 O12 W4 123.0(17) . 4_565 ?
W4 O12 Cs3 118.4(8) . 1_556 ?
W4 O12 Cs3 118.4(8) 4_565 1_556 ?
W3 O20 W3 149.3(18) . 4_565 ?
W3 O20 Cs3 105.2(9) . . ?
W3 O20 Cs3 105.2(9) 4_565 . ?
W2 O8 W2 123.0(15) . 4_565 ?
W3 O18 Cs4 101.8(10) . 1_655 ?
W3 O18 Tc1 149.3(14) . . ?
Tc1 O18 Cs4 103.1(9) . 1_655 ?
W1 O4 W5 89.2(7) . . ?
W1 O4 W3 89.2(7) . . ?
W3 O4 W5 89.0(6) . . ?
P1 O4 W1 124.7(11) . . ?
P1 O4 W5 125.1(11) . . ?
P1 O4 W3 127.8(12) . . ?
W5 O22 W5 149.6(17) 4_565 . ?
W5 O22 Cs3 105.0(9) . . ?
W5 O22 Cs3 105.0(9) 4_565 . ?
W2 O9 Tc1 119.5(14) . . ?
W5 O21 W3 125.5(11) . . ?
W5 O21 Cs3 104.3(8) . . ?
W3 O21 Cs3 105.2(9) . . ?
W5 O24 Cs4 105.1(9) . . ?
W5 O24 Tc2 146.2(12) . . ?
Tc2 O24 Cs4 101.8(8) . . ?
W4 O15 Tc2 118.1(13) . . ?
W2 O2 W1 152.3(11) . . ?
W2 O2 Cs1 103.8(8) . . ?
W1 O2 Cs1 97.1(7) . . ?
W1 O16 W4 153.0(12) . . ?
W1 O16 Cs2 98.4(7) . 3_667 ?
W4 O16 Cs2 100.0(7) . 3_667 ?
W1 O6 W5 124.5(11) . . ?
W1 O6 Cs4 83.1(7) . 3_566 ?
W5 O6 Cs4 131.3(9) . 3_566 ?
W1 O3 W3 124.6(12) . . ?
W1 O3 Cs4 87.1(8) . 3_566 ?
W3 O3 Cs4 131.9(9) . 3_566 ?
W5 O23 Cs4 101.9(10) . . ?
W5 O23 Cs2 147.2(12) . 1_454 ?
Cs2 O23 Cs4 109.5(6) 1_454 . ?
W1 O1 Cs1 109.9(10) . . ?
W1 O1 Cs4 105.9(9) . 3_566 ?
W1 O1 Cs2 111.2(10) . 3_667 ?
Cs1 O1 Cs2 99.7(6) . 3_667 ?
Cs4 O1 Cs1 111.4(7) 3_566 . ?
Cs4 O1 Cs2 118.6(7) 3_566 3_667 ?
Cs4 O17 Cs4 102.9(11) 4_665 1_655 ?
Tc1 O17 Cs4 92.3(10) . 1_655 ?
Tc1 O17 Cs4 92.3(10) . 4_665 ?
Tc2 O17 Cs4 95.6(11) 1_655 4_665 ?
Tc2 O17 Cs4 95.6(11) 1_655 1_655 ?
Tc2 O17 Tc1 167(2) 1_655 . ?
W3 O19 Cs1 151.5(12) . 3_666 ?
W3 O19 Cs4 102.4(10) . 1_655 ?
Cs1 O19 Cs4 105.2(6) 3_666 1_655 ?
Cs4 O29 Cs2 170.4(9) 3_566 1_454 ?
Cs1 O27 Cs2 98.9(8) 2_546 4_464 ?
Tc3 O27 Cs1 158.0(16) . 2_546 ?
Tc3 O27 Cs2 102.7(13) . 4_464 ?
W2 O11 W2 88.2(10) . 4_565 ?
W2 O11 Tc1 88.3(9) . . ?
W2 O11 Tc1 88.3(9) 4_565 . ?
P1 O11 W2 126.5(11) . . ?
P1 O11 W2 126.5(11) . 4_565 ?
P1 O11 Tc1 126.4(18) . . ?
W4 O13 Cs1 111.5(10) . 3_667 ?
W4 O13 Cs2 106.6(9) . 3_667 ?
Cs1 O13 Cs2 97.1(7) 3_667 3_667 ?
W2 O7 Cs1 104.0(9) . . ?
W2 O7 Cs1 109.8(10) . 3_667 ?
W2 O7 Cs2 135.8(12) . . ?
Cs1 O7 Cs1 102.2(6) 3_667 . ?
Cs2 O7 Cs1 102.3(7) . 3_667 ?
Cs2 O7 Cs1 97.8(6) . . ?
Cs2 O25 Cs2 144.5(14) 4_464 1_454 ?
Cs3 O25 Cs2 89.7(8) . 4_464 ?
Cs3 O25 Cs2 89.7(8) . 1_454 ?
Tc3 O25 Cs2 95.0(8) . 1_454 ?
Tc3 O25 Cs2 95.0(8) . 4_464 ?
Tc3 O25 Cs3 164(2) . . ?
Cs4 O26 Cs4 119.0(14) 4_565 . ?
Tc3 O26 Cs4 117.6(7) . 4_565 ?
Tc3 O26 Cs4 117.6(7) . . ?
W4 O14 W4 89.4(10) . 4_565 ?
W4 O14 Tc2 88.3(9) 4_565 . ?
W4 O14 Tc2 88.3(9) . . ?
P1 O14 W4 126.7(10) . . ?
P1 O14 W4 126.7(10) . 4_565 ?
P1 O14 Tc2 125.0(17) . . ?
Cs1 O30 Cs1 168.8(11) 3_667 2_647 ?
Cs3 O30 Cs1 95.0(6) 1_556 2_647 ?
Cs3 O30 Cs1 95.0(6) 1_556 3_667 ?
W2 O5 W4 159.3(12) . . ?
W2 O5 Cs1 97.6(8) . 3_667 ?
W4 O5 Cs1 96.2(7) . 3_667 ?

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
Cs1 W2 O9 Tc1 166.2(4) 3_667 . . . ?
Cs1 W2 O9 Tc1 -133.4(12) . . . . ?
Cs1 W2 O7 Cs1 108.8(11) . . . 3_667 ?
Cs1 W2 O7 Cs1 -108.8(11) 3_667 . . . ?
Cs1 W2 O7 Cs2 133.9(19) 3_667 . . . ?
Cs1 W2 O7 Cs2 -117.3(18) . . . . ?
Cs1 W2 O5 W4 67(3) . . . . ?
Cs1 W2 O5 W4 132(4) 3_667 . . . ?
Cs1 W2 O5 Cs1 -64.1(5) . . . 3_667 ?
Cs1 W1 O16 W4 -78(2) . . . . ?
Cs1 W1 O16 Cs2 54.7(5) . . . 3_667 ?
Cs1 W1 O1 Cs4 120.4(13) . . . 3_566 ?
Cs1 W1 O1 Cs2 -109.5(11) . . . 3_667 ?
Cs1 W4 O15 Tc2 -165.7(3) 3_667 . . . ?
Cs1 W4 O13 Cs2 104.9(12) 3_667 . . 3_667 ?
Cs4 W1 O16 W4 -169.1(18) 3_566 . . . ?
Cs4 W1 O16 Cs2 -36.5(9) 3_566 . . 3_667 ?
Cs4 W1 O1 Cs1 -120.4(13) 3_566 . . . ?
Cs4 W1 O1 Cs2 130.1(12) 3_566 . . 3_667 ?
Cs4 W5 O24 Tc2 142(3) . . . . ?
Cs4 W5 O23 Cs2 -163(3) . . . 1_454 ?
Cs4 W3 O18 Tc1 -144(3) 1_655 . . . ?
Cs4 W3 O19 Cs1 165(3) 1_655 . . 3_666 ?
Cs4 Tc3 O27 Cs1 93(5) 4_565 . . 2_546 ?
Cs4 Tc3 O27 Cs1 44(6) . . . 2_546 ?
Cs4 Tc3 O27 Cs2 -147.0(5) . . . 4_464 ?
Cs4 Tc3 O27 Cs2 -98.1(10) 4_565 . . 4_464 ?
Cs4 Tc3 O25 Cs2 -62.4(12) . . . 1_454 ?
Cs4 Tc3 O25 Cs2 62.4(12) 4_565 . . 4_464 ?
Cs4 Tc3 O25 Cs2 -151.7(3) 4_565 . . 1_454 ?
Cs4 Tc3 O25 Cs2 151.7(3) . . . 4_464 ?
Cs4 Tc3 O25 Cs3 -44.6(4) 4_565 . . . ?
Cs4 Tc3 O25 Cs3 44.6(4) . . . . ?
Cs4 Tc3 O26 Cs4 -153(3) 4_565 . . . ?
Cs4 Tc3 O26 Cs4 153(3) . . . 4_565 ?
Cs2 W2 O9 Tc1 157.3(13) . . . . ?
Cs2 W2 O7 Cs1 117.3(18) . . . . ?
Cs2 W2 O7 Cs1 -133.9(19) . . . 3_667 ?
Cs2 W2 O5 W4 141(3) . . . . ?
Cs2 W2 O5 Cs1 9.1(9) . . . 3_667 ?
Cs2 W1 O16 W4 -133(3) 3_667 . . . ?
Cs2 W1 O1 Cs1 109.5(11) 3_667 . . . ?
Cs2 W1 O1 Cs4 -130.1(12) 3_667 . . 3_566 ?
Cs2 W4 O15 Tc2 136.1(12) 3_667 . . . ?
Cs2 W4 O13 Cs1 -104.9(12) 3_667 . . 3_667 ?
Cs2 Tc3 O27 Cs1 -169(6) 4_464 . . 2_546 ?
Cs2 Tc3 O27 Cs1 -93(5) 1_454 . . 2_546 ?
Cs2 Tc3 O27 Cs2 75.7(16) 1_454 . . 4_464 ?
Cs2 Tc3 O25 Cs2 -145.9(15) 1_454 . . 4_464 ?
Cs2 Tc3 O25 Cs2 145.9(15) 4_464 . . 1_454 ?
Cs2 Tc3 O25 Cs3 107.0(8) 1_454 . . . ?
Cs2 Tc3 O25 Cs3 -107.0(8) 4_464 . . . ?
Cs2 Tc3 O26 Cs4 39.6(19) 1_454 . . . ?
Cs2 Tc3 O26 Cs4 -167.5(9) 1_454 . . 4_565 ?
Cs2 Tc3 O26 Cs4 167.5(9) 4_464 . . . ?
Cs2 Tc3 O26 Cs4 -39.6(19) 4_464 . . 4_565 ?
Cs3 W5 O24 Cs4 -95.9(9) . . . . ?
Cs3 W5 O24 Tc2 46(3) . . . . ?
Cs3 W5 O23 Cs4 143.6(7) . . . . ?
Cs3 W5 O23 Cs2 -19.4(19) . . . 1_454 ?
Cs3 W3 O18 Cs4 99.8(9) . . . 1_655 ?
Cs3 W3 O18 Tc1 -44(3) . . . . ?
Cs3 W3 O19 Cs1 21(2) . . . 3_666 ?
Cs3 W3 O19 Cs4 -144.6(8) . . . 1_655 ?
O12 W4 O15 Tc2 -71.9(15) . . . . ?
O12 W4 O13 Cs1 82.6(13) . . . 3_667 ?
O12 W4 O13 Cs2 -172.6(11) . . . 3_667 ?
O20 W3 O18 Cs4 113.7(12) . . . 1_655 ?
O20 W3 O18 Tc1 -30(3) . . . . ?
O20 W3 O19 Cs1 64(3) . . . 3_666 ?
O20 W3 O19 Cs4 -100.8(12) . . . 1_655 ?
O8 W2 O9 Tc1 72.6(14) . . . . ?
O8 W2 O7 Cs1 -82.4(12) . . . 3_667 ?
O8 W2 O7 Cs1 168.8(11) . . . . ?
O8 W2 O7 Cs2 51.5(18) . . . . ?
O8 W2 O5 W4 -135(3) . . . . ?
O8 W2 O5 Cs1 93.3(9) . . . 3_667 ?
O18 W3 O19 Cs1 157(3) . . . 3_666 ?
O18 W3 O19 Cs4 -8.3(12) . . . 1_655 ?
O4 W1 O16 W4 59(2) . . . . ?
O4 W1 O16 Cs2 -168.6(7) . . . 3_667 ?
O4 W5 O24 Cs4 164.6(8) . . . . ?
O4 W5 O24 Tc2 -54(2) . . . . ?
O4 W5 O23 Cs4 -127(4) . . . . ?
O4 W5 O23 Cs2 70(6) . . . 1_454 ?
O4 W3 O18 Cs4 -163.5(8) . . . 1_655 ?
O4 W3 O18 Tc1 53(3) . . . . ?
O4 W3 O19 Cs1 -68(6) . . . 3_666 ?
O4 W3 O19 Cs4 127(4) . . . 1_655 ?
O4 P1 O4 W1 -179.0(3) 4_565 . . . ?
O4 P1 O4 W5 63(2) 4_565 . . . ?
O4 P1 O4 W3 -58(2) 4_565 . . . ?
O4 P1 O11 W2 -63(2) 4_565 . . 4_565 ?
O4 P1 O11 W2 -177.5(15) . . . 4_565 ?
O4 P1 O11 W2 63(2) . . . . ?
O4 P1 O11 W2 177.5(15) 4_565 . . . ?
O4 P1 O11 Tc1 57.5(10) 4_565 . . . ?
O4 P1 O11 Tc1 -57.5(10) . . . . ?
O4 P1 O14 W4 177.9(14) . . . 4_565 ?
O4 P1 O14 W4 -59(2) . . . . ?
O4 P1 O14 W4 -177.9(14) 4_565 . . . ?
O4 P1 O14 W4 59(2) 4_565 . . 4_565 ?
O4 P1 O14 Tc2 59.2(10) . . . . ?
O4 P1 O14 Tc2 -59.2(10) 4_565 . . . ?
O22 W5 O24 Cs4 -112.2(11) . . . . ?
O22 W5 O24 Tc2 30(2) . . . . ?
O22 W5 O23 Cs4 100.0(11) . . . . ?
O22 W5 O23 Cs2 -63(2) . . . 1_454 ?
O9 W2 O7 Cs1 -173.4(9) . . . 3_667 ?
O9 W2 O7 Cs1 77.8(10) . . . . ?
O9 W2 O7 Cs2 -39.5(17) . . . . ?
O9 W2 O5 W4 -47(5) . . . . ?
O9 W2 O5 Cs1 -178(2) . . . 3_667 ?
O21 W5 O24 Cs4 164(2) . . . . ?
O21 W5 O24 Tc2 -54(4) . . . . ?
O21 W5 O23 Cs4 -170.3(8) . . . . ?
O21 W5 O23 Cs2 27(2) . . . 1_454 ?
O21 W3 O18 Cs4 -168(2) . . . 1_655 ?
O21 W3 O18 Tc1 49(4) . . . . ?
O21 W3 O19 Cs1 -25(3) . . . 3_666 ?
O21 W3 O19 Cs4 170.1(9) . . . 1_655 ?
O24 W5 O23 Cs4 6.4(11) . . . . ?
O24 W5 O23 Cs2 -157(2) . . . 1_454 ?
O15 W4 O13 Cs1 173.9(10) . . . 3_667 ?
O15 W4 O13 Cs2 -81.2(11) . . . 3_667 ?
O2 W2 O9 Tc1 -83.1(13) . . . . ?
O2 W2 O7 Cs1 95.4(9) . . . 3_667 ?
O2 W2 O7 Cs1 -13.4(10) . . . . ?
O2 W2 O7 Cs2 -130.7(14) . . . . ?
O2 W2 O5 W4 21(3) . . . . ?
O2 W2 O5 Cs1 -110.4(8) . . . 3_667 ?
O2 W1 O16 W4 -26(2) . . . . ?
O2 W1 O16 Cs2 106.9(7) . . . 3_667 ?
O2 W1 O1 Cs1 13.0(10) . . . . ?
O2 W1 O1 Cs4 133.4(8) . . . 3_566 ?
O2 W1 O1 Cs2 -96.5(9) . . . 3_667 ?
O16 W1 O1 Cs1 101.8(10) . . . . ?
O16 W1 O1 Cs4 -137.8(8) . . . 3_566 ?
O16 W1 O1 Cs2 -7.6(10) . . . 3_667 ?
O16 W4 O15 Tc2 82.8(13) . . . . ?
O16 W4 O13 Cs1 -93.6(10) . . . 3_667 ?
O16 W4 O13 Cs2 11.3(11) . . . 3_667 ?
O6 W1 O16 W4 134(2) . . . . ?
O6 W1 O16 Cs2 -93.3(8) . . . 3_667 ?
O6 W1 O1 Cs1 -167.9(9) . . . . ?
O6 W1 O1 Cs4 -47.5(11) . . . 3_566 ?
O6 W1 O1 Cs2 82.7(10) . . . 3_667 ?
O6 W5 O24 Cs4 93.4(9) . . . . ?
O6 W5 O24 Tc2 -125(2) . . . . ?
O6 W5 O23 Cs4 -83.1(10) . . . . ?
O6 W5 O23 Cs2 114(2) . . . 1_454 ?
O3 W1 O16 W4 57(4) . . . . ?
O3 W1 O16 Cs2 -170(2) . . . 3_667 ?
O3 W1 O1 Cs1 -79.3(10) . . . . ?
O3 W1 O1 Cs4 41.1(11) . . . 3_566 ?
O3 W1 O1 Cs2 171.2(9) . . . 3_667 ?
O3 W3 O18 Cs4 -92.6(9) . . . 1_655 ?
O3 W3 O18 Tc1 124(3) . . . . ?
O3 W3 O19 Cs1 -111(3) . . . 3_666 ?
O3 W3 O19 Cs4 83.5(10) . . . 1_655 ?
O23 W5 O24 Cs4 -6.9(11) . . . . ?
O23 W5 O24 Tc2 135(2) . . . . ?
O1 W1 O16 W4 -126(2) . . . . ?
O1 W1 O16 Cs2 6.7(9) . . . 3_667 ?
O19 W3 O18 Cs4 8.5(12) . . . 1_655 ?
O19 W3 O18 Tc1 -135(3) . . . . ?
O27 Tc3 O27 Cs1 -35(6) 4_565 . . 2_546 ?
O27 Tc3 O27 Cs2 133.9(12) 4_565 . . 4_464 ?
O27 Tc3 O25 Cs2 11.3(17) 4_565 . . 1_454 ?
O27 Tc3 O25 Cs2 -134.7(13) 4_565 . . 4_464 ?
O27 Tc3 O25 Cs2 -11.3(17) . . . 4_464 ?
O27 Tc3 O25 Cs2 134.6(13) . . . 1_454 ?
O27 Tc3 O25 Cs3 118.3(13) 4_565 . . . ?
O27 Tc3 O25 Cs3 -118.3(13) . . . . ?
O27 Tc3 O26 Cs4 16(2) . . . 4_565 ?
O27 Tc3 O26 Cs4 -16(2) 4_565 . . . ?
O27 Tc3 O26 Cs4 136.4(15) 4_565 . . 4_565 ?
O27 Tc3 O26 Cs4 -136.4(15) . . . . ?
O11 W2 O9 Tc1 -1.7(12) . . . . ?
O11 W2 O5 W4 -61(3) . . . . ?
O11 W2 O5 Cs1 167.1(8) . . . 3_667 ?
O11 P1 O4 W1 -62.7(18) . . . . ?
O11 P1 O4 W5 179.5(14) . . . . ?
O11 P1 O4 W3 58.3(18) . . . . ?
O11 P1 O14 W4 61.4(16) . . . . ?
O11 P1 O14 W4 -61.4(16) . . . 4_565 ?
O11 P1 O14 Tc2 180.000(4) . . . . ?
O13 W4 O15 Tc2 -173.7(13) . . . . ?
O7 W2 O9 Tc1 175.4(13) . . . . ?
O7 W2 O5 W4 121(3) . . . . ?
O7 W2 O5 Cs1 -10.1(9) . . . 3_667 ?
O25 Tc3 O27 Cs1 -157(5) . . . 2_546 ?
O25 Tc3 O27 Cs2 12.0(18) . . . 4_464 ?
O25 Tc3 O26 Cs4 -103.6(14) . . . 4_565 ?
O25 Tc3 O26 Cs4 103.6(14) . . . . ?
O26 Tc3 O27 Cs1 81(5) . . . 2_546 ?
O26 Tc3 O27 Cs2 -109.7(14) . . . 4_464 ?
O26 Tc3 O25 Cs2 107.0(8) . . . 4_464 ?
O26 Tc3 O25 Cs2 -107.0(8) . . . 1_454 ?
O26 Tc3 O25 Cs3 0.000(9) . . . . ?
O14 W4 O15 Tc2 1.7(12) . . . . ?
O14 P1 O4 W1 59.5(18) . . . . ?
O14 P1 O4 W5 -58.3(18) . . . . ?
O14 P1 O4 W3 -179.5(14) . . . . ?
O14 P1 O11 W2 60.0(17) . . . 4_565 ?
O14 P1 O11 W2 -60.0(17) . . . . ?
O14 P1 O11 Tc1 180.000(4) . . . . ?
O5 W2 O9 Tc1 -16(3) . . . . ?
O5 W2 O7 Cs1 -97.4(9) . . . . ?
O5 W2 O7 Cs1 11.4(11) . . . 3_667 ?
O5 W2 O7 Cs2 145.3(14) . . . . ?
O5 W4 O15 Tc2 18(3) . . . . ?
O5 W4 O13 Cs1 -10.5(11) . . . 3_667 ?
O5 W4 O13 Cs2 94.4(9) . . . 3_667 ?

_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 4.379
_oxdiff_exptl_absorpt_empirical_full_min 0.548

# start Validation Reply Form
_vrf_PLAT971_abs11               
;
PROBLEM: Check Calcd Resid. Dens.  1.94Ang From Cs2             7.78 eA-3  
RESPONSE: This peak likely arises from imperfect absorption correction
due to the heavy tungsten atom. It is too close to cesium to be solvent water
;
_vrf_PLAT974_abs11               
;
PROBLEM: Check Calcd Negative Resid. Density on       Tc3      -2.73 eA-3  
RESPONSE: This negative residual density likely arises from imperfect 
absorption correction due to the heavy tungsten atom
;
_vrf_PLAT975_abs11               
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From O29     .       4.96 eA-3  
RESPONSE: This peak likely arises from imperfect absorption correction
due to the heavy tungsten atom
;
_vrf_PLAT976_abs11               
;
PROBLEM: Check Calcd Resid. Dens.  0.84Ang From O12     .      -3.09 eA-3  
RESPONSE: This negative residual density likely arises from imperfect 
absorption correction due to the heavy tungsten atom
;
_vrf_PLAT306_abs11               
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O28 Check 
RESPONSE: H atoms in solvent water molecules were not found from
 the X-ray diffraction data.
;
_vrf_PLAT972_abs11               
;
PROBLEM: Check Calcd Resid. Dens.  1.94Ang From O30            -3.40 eA-3  
RESPONSE: This negative residual density likely arises from imperfect 
absorption correction due to the heavy tungsten atom
;
# end Validation Reply Form
