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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_elta2431_gd
_database_code_depnum_ccdc_archive 'CCDC 2167229'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna 
Austria
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_elta2431_gd         
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     107.07 Check
RESPONSE: Sum formula based on elemental analyses and TGA.
;
_vrf_PLAT306_elta2431_gd         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_2       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_3       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O3S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_4       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_5       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_6       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O6S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_7       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O7S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_8       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O25 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_9       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O27 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_10      
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O29 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_elta2431_gd         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.07 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
# Added during the CSD deposition process: Sunday 05 June 2022 07:51 PM
# end Validation Reply Form

_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H80 Gd3 K3 Na21 O147 P1 Sb3 W28, 39(O)'
_chemical_formula_sum            'C6 H80 Gd3 K3 Na21 O147 P Sb3 W28'
_chemical_formula_weight         9120.56
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.6714(12)
_cell_length_b                   30.6714(12)
_cell_length_c                   14.4221(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11749.7(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    39335
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.212
_shelx_estimated_absorpt_T_min   0.133
_exptl_absorpt_coefficient_mu    22.480
_exptl_absorpt_correction_T_max  0.0776
_exptl_absorpt_correction_T_min  0.0335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.867
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12036
_exptl_crystal_recrystallization_method 
'evaporation from aqueous buffer solution'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29428
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 2500 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3911
_reflns_number_total             5006
_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       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.494
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.305
_refine_ls_abs_structure_details 
;
 Flack x determined using 1603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5006
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.961
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0909
_refine_special_details          
;
1. Restrained distances
 C2-C1
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O30) ∼ Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O26) ∼ Ueq, Uanis(O1S) ∼ Ueq, Uanis(O2S) ∼ Ueq, Uanis(O4S)
∼ Ueq, Uanis(O9) ∼ Ueq, Uanis(O12) ∼ Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O14S) ∼ Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) ∼ Ueq, Uanis(O21) ∼ Ueq, Uanis(O19) ∼ Ueq, Uanis(O20)
∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) ∼ Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O24) ∼ Ueq, Uanis(O22) ∼ Ueq, Uanis(O5S) ∼ Ueq, Uanis(O21)
∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) ∼ Ueq, Uanis(O23) ∼ Ueq, Uanis(O13) ∼ Ueq, Uanis(O6S)
∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) ∼ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O21) ∼ Ueq, Uanis(O2) ∼ Ueq, Uanis(O4) ∼ Ueq, Uanis(O3) ∼
Ueq, Uanis(O10) ∼ Ueq, Uanis(O7S) ∼ Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(O11) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(W5) ∼ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(W1) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) ∼ Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O5) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) ∼ Ueq, Uanis(O10S) ∼ Ueq, Uanis(O12S) ∼ Ueq, Uanis(O8S)
∼ Ueq, Uanis(O29) ∼ Ueq, Uanis(O9S) ∼ Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O31) ∼ Ueq, Uanis(O22) ∼ Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O11S) ∼ Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) = Uanis(C1)
Uanis(O1) = Uanis(O6)
Uanis(O17) = Uanis(O30)
3. Others
 Fixed Sof: O22(0.3802) O27(0.5)
;
_olex2_refinement_description    
;
1. Restrained distances
 C2-C1
 1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O30) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O26) \\sim Ueq, Uanis(O1S) \\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(O4S)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O14S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O24) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O5S) \\sim Ueq, Uanis(O21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O6S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O21) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O10) \\sim Ueq, Uanis(O7S) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(W5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(W1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq, Uanis(O10S) \\sim Ueq, Uanis(O12S) \\sim Ueq, Uanis(O8S)
\\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O9S) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O31) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O11S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) = Uanis(C1)
Uanis(O1) = Uanis(O6)
Uanis(O17) = Uanis(O30)
3. Others
 Fixed Sof: O22(0.3802) O27(0.5)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.62292(4) 0.48519(4) 0.52331(9) 0.0249(3) Uani 1 1 d . U . . .
W2 W 0.68640(4) 0.54277(4) 0.74219(9) 0.0258(3) Uani 1 1 d . . . . .
W3 W 0.63590(5) 0.48487(5) 0.94201(9) 0.0302(3) Uani 1 1 d . . . . .
W4 W 0.666667 0.333333 0.7524(2) 0.0287(8) Uani 1 6 d S T P . .
W5 W 0.58189(4) 0.53909(4) 0.82084(10) 0.0283(3) Uani 1 1 d . U . . .
W6 W 0.51782(3) 0.48218(3) 0.59791(13) 0.0276(5) Uani 1 2 d S T P . .
Gd1 Gd 0.72863(4) 0.45725(7) 0.60386(16) 0.0244(5) Uani 1 2 d S T P . .
Sb1 Sb 0.58403(5) 0.41597(5) 0.7331(2) 0.0197(6) Uani 1 2 d S T P . .
K1 K 0.7335(2) 0.4670(4) 0.8393(7) 0.038(3) Uani 1 2 d S T P . .
P1 P 0.666667 0.333333 0.5113(18) 0.040(6) Uani 1 6 d S T P . .
Na1 Na 0.8123(3) 0.6247(6) 0.6245(12) 0.031(4) Uani 1 2 d S TU P . .
O1 O 0.5613(4) 0.4387(4) 0.624(2) 0.023(4) Uani 1 2 d S TU P . .
O2 O 0.6105(7) 0.4819(6) 0.7949(13) 0.019(4) Uani 1 1 d . U . . .
O3 O 0.6548(7) 0.5300(7) 0.6262(14) 0.032(5) Uani 1 1 d . U . . .
O4 O 0.6605(8) 0.5194(8) 0.4328(15) 0.039(6) Uani 1 1 d . U . . .
O5 O 0.5715(5) 0.4285(5) 0.4522(19) 0.027(7) Uani 1 2 d S TU P . .
O6 O 0.6509(6) 0.4484(7) 0.5603(13) 0.023(4) Uani 1 1 d . U . . .
O7 O 0.5740(7) 0.5111(7) 0.5230(14) 0.028(5) Uani 1 1 d . . . . .
O8 O 0.7416(7) 0.5978(7) 0.7220(15) 0.039(6) Uani 1 1 d . . . . .
O9 O 0.6488(7) 0.5781(7) 0.7781(13) 0.027(5) Uani 1 1 d . U . . .
O10 O 0.6923(7) 0.5387(7) 0.8738(14) 0.030(5) Uani 1 1 d . U . . .
O11 O 0.7009(7) 0.4942(7) 0.7222(14) 0.030(5) Uani 1 1 d . U . . .
O12 O 0.6058(8) 0.5315(7) 0.9332(14) 0.038(6) Uani 1 1 d . U . . .
O13 O 0.5679(5) 0.4321(5) 0.9653(18) 0.024(6) Uani 1 2 d S TU P . .
O14 O 0.6599(8) 0.5013(8) 1.0531(15) 0.037(6) Uani 1 1 d . . . . .
O15 O 0.6519(7) 0.4393(7) 0.9063(16) 0.035(5) Uani 1 1 d . U . . .
O17 O 0.666667 0.333333 0.864(5) 0.065(10) Uani 1 6 d S T P . .
O18 O 0.5190(5) 0.4810(5) 0.8506(19) 0.027(7) Uani 1 2 d S TU P . .
O19 O 0.5684(7) 0.5847(7) 0.8540(15) 0.036(5) Uani 1 1 d . U . . .
O20 O 0.5570(7) 0.5260(7) 0.6979(14) 0.033(5) Uani 1 1 d . U . . .
O21 O 0.4877(5) 0.5123(5) 0.556(2) 0.031(5) Uani 1 2 d S TU P . .
O22 O 0.6932(7) 0.3863(14) 0.495(3) 0.032(3) Uani 0.7604 2 d S TU P A 1
O23 O 0.7439(6) 0.4877(12) 0.445(2) 0.042(8) Uani 1 2 d S TU P A .
O24 O 0.7725(5) 0.5450(10) 0.555(2) 0.027(7) Uani 1 2 d S TU P A .
O25 O 0.8514(7) 0.7027(14) 0.734(3) 0.068(11) Uani 1 2 d S T P A .
O27 O 0.7797(17) 0.559(3) 0.969(3) 0.20(4) Uani 1 2 d S T P A .
O30 O 0.6989(7) 0.3978(13) 0.724(3) 0.065(10) Uani 1 2 d S TU P A .
C1 C 0.7665(9) 0.5330(19) 0.476(4) 0.050(11) Uani 1 2 d DS T P . .
C2 C 0.7866(8) 0.5731(17) 0.402(4) 0.050(11) Uani 1 2 d DS T P A .
O31 O 0.6868(14) 0.374(3) 0.596(5) 0.020(4) Uani 0.33(5) 2 d S TU . A 2
O1S O 0.6484(10) 0.6201(10) 0.538(2) 0.083(9) Uani 1 1 d . U . . .
O2S O 0.6554(9) 0.6633(10) 0.695(2) 0.080(9) Uani 1 1 d . U . . .
O3S O 0.7347(11) 0.6858(10) 0.734(2) 0.078(9) Uani 1 1 d . . . . .
O4S O 0.7277(9) 0.7175(10) 0.8697(17) 0.056(7) Uani 1 1 d . U . . .
O5S O 0.7217(12) 0.6400(11) 0.953(2) 0.083(10) Uani 1 1 d . U . . .
O6S O 0.7244(11) 0.5962(10) 1.138(2) 0.073(8) Uani 1 1 d . U . . .
O7S O 0.6359(9) 0.3641(9) 1.002(4) 0.111(6) Uani 1 2 d S TU P . .
O8S O 0.683(2) 0.6037(19) 0.338(4) 0.15(3) Uani 0.89(10) 1 d . U . . .
O9S O 0.616(2) 0.618(2) 0.428(4) 0.02(2) Uani 0.28(5) 1 d . U . . .
O10S O 0.793(2) 0.711(2) 0.883(4) 0.19(2) Uani 1 1 d . U . . .
O11S O 0.7526(14) 0.505(3) 1.137(5) 0.093(7) Uani 0.63(8) 2 d S TU . . .
O12S O 0.612(3) 0.509(3) 0.220(5) 0.14(4) Uani 0.58(10) 1 d . U . . .
O14S O 0.666667 0.333333 1.089(15) 0.079(4) Uani 0.34(12) 6 d S TU . . .
O15S O 0.666667 0.333333 0.222(11) 0.13(9) Uani 0.6(2) 6 d S T . . .
O26 O 0.7040(18) 0.408(4) 1.063(7) 0.19(5) Uani 0.73(14) 2 d S TU . . .
O28 O 0.666(2) 0.430(2) 0.326(5) 0.09(3) Uani 0.47(8) 1 d . U . . .
O29 O 0.6199(15) 0.3801(15) 0.406(5) 0.187(6) Uani 1 2 d S TU P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 2.244(19) . ?
W1 O3 1.92(2) . ?
W1 O4 1.71(2) . ?
W1 O5 1.955(14) . ?
W1 O6 1.805(17) . ?
W1 O7 2.019(17) . ?
W2 O2 2.266(17) . ?
W2 O3 1.87(2) . ?
W2 O8 1.715(19) . ?
W2 O9 2.007(18) . ?
W2 O10 1.92(2) . ?
W2 O11 1.779(18) . ?
W3 O2 2.247(19) . ?
W3 O10 1.96(2) . ?
W3 O12 2.06(2) . ?
W3 O13 1.925(7) . ?
W3 O14 1.73(2) . ?
W3 O15 1.773(19) . ?
W4 O17 1.61(7) . ?
W4 O30 1.76(4) . ?
W4 O30 1.76(4) 2_655 ?
W4 O30 1.76(4) 3_665 ?
W4 O31 2.50(8) 3_665 ?
W4 O31 2.50(8) 2_655 ?
W4 O31 2.50(8) . ?
W5 Na1 3.524(14) 9_565 ?
W5 O2 2.350(17) . ?
W5 O9 1.888(17) . ?
W5 O12 1.84(2) . ?
W5 O18 1.909(7) . ?
W5 O19 1.71(2) . ?
W5 O20 1.89(2) . ?
W6 O1 2.34(2) . ?
W6 O7 1.843(19) . ?
W6 O7 1.843(19) 6_665 ?
W6 O20 1.93(2) . ?
W6 O20 1.93(2) 6_665 ?
W6 O21 1.71(3) . ?
Gd1 O6 2.347(17) . ?
Gd1 O6 2.347(17) 4_655 ?
Gd1 O11 2.43(2) 4_655 ?
Gd1 O11 2.43(2) . ?
Gd1 O22 2.46(4) . ?
Gd1 O23 2.43(3) . ?
Gd1 O24 2.43(3) . ?
Gd1 O30 2.35(4) . ?
Gd1 O31 2.22(7) . ?
Sb1 O1 1.98(3) . ?
Sb1 O2 1.976(18) 6_665 ?
Sb1 O2 1.976(18) . ?
K1 K1 0.000(13) 4_655 ?
K1 O10 3.07(2) . ?
K1 O10 3.07(2) 4_655 ?
K1 O11 2.32(2) . ?
K1 O11 2.32(2) 4_655 ?
K1 O15 2.407(19) 4_655 ?
K1 O15 2.407(19) . ?
K1 O27 3.09(7) . ?
K1 O30 2.48(4) . ?
P1 O22 1.43(4) 2_655 ?
P1 O22 1.43(4) . ?
P1 O22 1.43(4) 3_665 ?
P1 O31 1.63(8) 3_665 ?
P1 O31 1.63(8) . ?
P1 O31 1.63(8) 2_655 ?
Na1 O8 2.36(2) . ?
Na1 O8 2.36(2) 4_655 ?
Na1 O18 2.63(3) 14_654 ?
Na1 O19 2.87(2) 14_654 ?
Na1 O19 2.87(2) 17_554 ?
Na1 O24 2.34(3) . ?
Na1 O25 2.60(4) . ?
O23 C1 1.29(6) . ?
O23 C1 1.29(6) 4_655 ?
O24 C1 1.18(6) . ?
O24 C1 1.18(6) 4_655 ?
C1 C1 0.00(12) 4_655 ?
C1 C2 1.51(3) . ?
O2S O9S 1.78(6) 9_565 ?
O10S O12S 1.57(8) 14_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 W1 O1 85.3(8) . . ?
O3 W1 O5 159.4(9) . . ?
O3 W1 O7 86.1(8) . . ?
O4 W1 O1 168.8(9) . . ?
O4 W1 O3 101.8(9) . . ?
O4 W1 O5 98.2(10) . . ?
O4 W1 O6 103.0(9) . . ?
O4 W1 O7 99.3(9) . . ?
O5 W1 O1 74.2(9) . . ?
O5 W1 O7 85.5(10) . . ?
O6 W1 O1 85.6(8) . . ?
O6 W1 O3 89.3(8) . . ?
O6 W1 O5 91.4(10) . . ?
O6 W1 O7 157.7(8) . . ?
O7 W1 O1 72.3(8) . . ?
O3 W2 O2 85.2(8) . . ?
O3 W2 O9 88.0(8) . . ?
O3 W2 O10 157.8(8) . . ?
O8 W2 O2 165.8(9) . . ?
O8 W2 O3 101.9(10) . . ?
O8 W2 O9 93.7(8) . . ?
O8 W2 O10 98.9(9) . . ?
O8 W2 O11 105.0(9) . . ?
O9 W2 O2 74.1(7) . . ?
O10 W2 O2 72.9(7) . . ?
O10 W2 O9 83.0(8) . . ?
O11 W2 O2 87.1(8) . . ?
O11 W2 O3 90.1(9) . . ?
O11 W2 O9 161.2(8) . . ?
O11 W2 O10 92.0(9) . . ?
O10 W3 O2 72.6(7) . . ?
O10 W3 O12 84.1(8) . . ?
O12 W3 O2 72.7(7) . . ?
O13 W3 O2 85.6(9) . . ?
O13 W3 O10 157.8(10) . . ?
O13 W3 O12 85.5(9) . . ?
O14 W3 O2 167.2(8) . . ?
O14 W3 O10 98.8(10) . . ?
O14 W3 O12 97.4(9) . . ?
O14 W3 O13 102.0(11) . . ?
O14 W3 O15 104.6(10) . . ?
O15 W3 O2 85.5(9) . . ?
O15 W3 O10 92.4(8) . . ?
O15 W3 O12 158.0(9) . . ?
O15 W3 O13 89.9(10) . . ?
O17 W4 O30 103.4(13) . 3_665 ?
O17 W4 O30 103.4(13) . 2_655 ?
O17 W4 O30 103.4(13) . . ?
O17 W4 O31 154.6(17) . 2_655 ?
O17 W4 O31 154.6(17) . 3_665 ?
O17 W4 O31 154.6(17) . . ?
O30 W4 O30 114.8(10) . 2_655 ?
O30 W4 O30 114.8(10) 3_665 2_655 ?
O30 W4 O30 114.8(10) 3_665 . ?
O30 W4 O31 90.0(15) 3_665 . ?
O30 W4 O31 51(2) 2_655 2_655 ?
O30 W4 O31 90.0(15) 3_665 2_655 ?
O30 W4 O31 51(2) . . ?
O30 W4 O31 90.0(15) 2_655 3_665 ?
O30 W4 O31 90.0(15) . 2_655 ?
O30 W4 O31 90.0(15) . 3_665 ?
O30 W4 O31 51(2) 3_665 3_665 ?
O30 W4 O31 90.0(15) 2_655 . ?
O31 W4 O31 44(3) 3_665 2_655 ?
O31 W4 O31 44(3) 3_665 . ?
O31 W4 O31 44(3) 2_655 . ?
O2 W5 Na1 127.7(5) . 9_565 ?
O9 W5 Na1 152.4(6) . 9_565 ?
O9 W5 O2 74.3(7) . . ?
O9 W5 O18 159.4(9) . . ?
O9 W5 O20 91.3(8) . . ?
O12 W5 Na1 82.4(7) . 9_565 ?
O12 W5 O2 74.1(8) . . ?
O12 W5 O9 89.6(9) . . ?
O12 W5 O18 88.0(11) . . ?
O12 W5 O20 160.4(8) . . ?
O18 W5 Na1 47.1(7) . 9_565 ?
O18 W5 O2 85.4(8) . . ?
O19 W5 Na1 53.8(7) . 9_565 ?
O19 W5 O2 170.6(8) . . ?
O19 W5 O9 101.7(8) . . ?
O19 W5 O12 97.5(10) . . ?
O19 W5 O18 98.9(10) . . ?
O19 W5 O20 101.4(9) . . ?
O20 W5 Na1 104.9(6) . 9_565 ?
O20 W5 O2 87.4(7) . . ?
O20 W5 O18 84.3(10) . . ?
O7 W6 O1 73.0(7) . . ?
O7 W6 O1 73.0(7) 6_665 . ?
O7 W6 O7 90.3(12) 6_665 . ?
O7 W6 O20 89.7(9) 6_665 6_665 ?
O7 W6 O20 89.7(9) . . ?
O7 W6 O20 158.7(8) . 6_665 ?
O7 W6 O20 158.7(8) 6_665 . ?
O20 W6 O1 86.6(8) . . ?
O20 W6 O1 86.6(8) 6_665 . ?
O20 W6 O20 82.7(12) 6_665 . ?
O21 W6 O1 168.8(11) . . ?
O21 W6 O7 99.3(9) . 6_665 ?
O21 W6 O7 99.3(9) . . ?
O21 W6 O20 101.8(9) . . ?
O21 W6 O20 101.8(9) . 6_665 ?
O6 Gd1 O6 146.8(9) 4_655 . ?
O6 Gd1 O11 142.0(6) . 4_655 ?
O6 Gd1 O11 142.0(6) 4_655 . ?
O6 Gd1 O11 70.7(6) . . ?
O6 Gd1 O11 70.7(6) 4_655 4_655 ?
O6 Gd1 O22 75.6(5) . . ?
O6 Gd1 O22 75.6(5) 4_655 . ?
O6 Gd1 O23 77.3(5) . . ?
O6 Gd1 O23 77.3(5) 4_655 . ?
O6 Gd1 O24 91.1(5) 4_655 . ?
O6 Gd1 O24 91.1(5) . . ?
O6 Gd1 O30 97.5(5) . . ?
O6 Gd1 O30 97.5(5) 4_655 . ?
O11 Gd1 O11 71.5(9) 4_655 . ?
O11 Gd1 O22 139.6(6) 4_655 . ?
O11 Gd1 O22 139.6(6) . . ?
O11 Gd1 O23 121.9(7) 4_655 . ?
O11 Gd1 O23 121.9(7) . . ?
O11 Gd1 O24 79.3(8) . . ?
O11 Gd1 O24 79.3(8) 4_655 . ?
O23 Gd1 O22 69.5(12) . . ?
O24 Gd1 O22 123.4(12) . . ?
O24 Gd1 O23 53.9(10) . . ?
O30 Gd1 O11 75.6(8) . . ?
O30 Gd1 O11 75.6(8) . 4_655 ?
O30 Gd1 O22 87.6(13) . . ?
O30 Gd1 O23 157.1(12) . . ?
O30 Gd1 O24 149.0(12) . . ?
O31 Gd1 O6 83.5(7) . . ?
O31 Gd1 O6 83.5(7) . 4_655 ?
O31 Gd1 O11 116.1(16) . . ?
O31 Gd1 O23 107(2) . . ?
O31 Gd1 O24 160(2) . . ?
O31 Gd1 O30 51(2) . . ?
O2 Sb1 O1 91.9(7) . . ?
O2 Sb1 O1 91.9(7) 6_665 . ?
O2 Sb1 O2 91.7(10) . 6_665 ?
W2 K1 W3 55.17(7) 4_655 4_655 ?
K1 K1 W2 137(10) 4_655 4_655 ?
K1 K1 W3 155(10) 4_655 4_655 ?
K1 K1 O10 140(10) 4_655 4_655 ?
K1 K1 O10 40(10) 4_655 . ?
K1 K1 O11 52(10) 4_655 . ?
K1 K1 O11 128(10) 4_655 4_655 ?
K1 K1 O15 150(10) 4_655 4_655 ?
K1 K1 O15 30(10) 4_655 . ?
K1 K1 O27 90(10) 4_655 . ?
K1 K1 O30 90(10) 4_655 . ?
O10 K1 W2 106.0(5) . 4_655 ?
O10 K1 W2 32.4(4) 4_655 4_655 ?
O10 K1 W3 123.1(5) . 4_655 ?
O10 K1 W3 32.7(4) 4_655 4_655 ?
O10 K1 O10 100.5(8) 4_655 . ?
O10 K1 O27 53.8(6) 4_655 . ?
O10 K1 O27 53.8(6) . . ?
O11 K1 W2 25.2(5) 4_655 4_655 ?
O11 K1 W2 89.1(6) . 4_655 ?
O11 K1 W3 144.0(6) . 4_655 ?
O11 K1 W3 72.9(5) 4_655 4_655 ?
O11 K1 O10 57.0(6) . . ?
O11 K1 O10 113.2(7) 4_655 . ?
O11 K1 O10 57.0(6) 4_655 4_655 ?
O11 K1 O10 113.2(7) . 4_655 ?
O11 K1 O11 75.3(10) 4_655 . ?
O11 K1 O15 156.2(8) . 4_655 ?
O11 K1 O15 156.2(8) 4_655 . ?
O11 K1 O15 82.0(7) 4_655 4_655 ?
O11 K1 O15 82.0(7) . . ?
O11 K1 O27 101.2(13) . . ?
O11 K1 O27 101.2(13) 4_655 . ?
O11 K1 O30 75.1(9) 4_655 . ?
O11 K1 O30 75.1(9) . . ?
O15 K1 W2 163.3(6) . 4_655 ?
O15 K1 W2 72.6(5) 4_655 4_655 ?
O15 K1 W3 25.3(5) 4_655 4_655 ?
O15 K1 W3 130.9(7) . 4_655 ?
O15 K1 O10 57.4(6) . . ?
O15 K1 O10 57.4(6) 4_655 4_655 ?
O15 K1 O10 142.0(8) 4_655 . ?
O15 K1 O10 142.0(8) . 4_655 ?
O15 K1 O15 119.3(11) . 4_655 ?
O15 K1 O27 89.9(9) . . ?
O15 K1 O27 90.0(9) 4_655 . ?
O15 K1 O30 92.4(8) . . ?
O15 K1 O30 92.4(8) 4_655 . ?
O27 K1 W2 77.9(10) . 4_655 ?
O27 K1 W3 69.4(4) . 4_655 ?
O30 K1 W2 98.9(7) . 4_655 ?
O30 K1 W3 111.8(3) . 4_655 ?
O30 K1 O10 124.6(5) . . ?
O30 K1 O10 124.6(5) . 4_655 ?
O30 K1 O27 175.3(18) . . ?
O22 P1 O22 117.2(10) 2_655 . ?
O22 P1 O22 117.2(10) 3_665 2_655 ?
O22 P1 O22 117.2(10) 3_665 . ?
O22 P1 O31 59(3) 3_665 3_665 ?
O22 P1 O31 59(3) 2_655 2_655 ?
O22 P1 O31 116.9(17) 3_665 2_655 ?
O22 P1 O31 116.9(17) . 2_655 ?
O22 P1 O31 116.9(17) 2_655 3_665 ?
O22 P1 O31 116.9(17) . 3_665 ?
O31 P1 O31 70(4) 3_665 2_655 ?
O31 P1 O31 70(4) 3_665 . ?
O31 P1 O31 70(4) . 2_655 ?
W5 Na1 W5 63.5(3) 14_654 17_554 ?
O8 Na1 W5 156.8(7) 4_655 14_654 ?
O8 Na1 W5 156.8(7) . 17_554 ?
O8 Na1 W5 97.8(5) . 14_654 ?
O8 Na1 W5 97.8(5) 4_655 17_554 ?
O8 Na1 O8 96.2(12) . 4_655 ?
O8 Na1 O18 126.5(7) 4_655 14_654 ?
O8 Na1 O18 126.5(7) . 14_654 ?
O8 Na1 O19 76.9(7) 4_655 17_554 ?
O8 Na1 O19 173.0(9) 4_655 14_654 ?
O8 Na1 O19 173.0(9) . 17_554 ?
O8 Na1 O19 76.9(7) . 14_654 ?
O8 Na1 O25 83.2(9) . . ?
O8 Na1 O25 83.2(9) 4_655 . ?
O18 Na1 W5 32.15(17) 14_654 17_554 ?
O18 Na1 W5 32.14(17) 14_654 14_654 ?
O18 Na1 O19 60.0(6) 14_654 14_654 ?
O18 Na1 O19 60.0(6) 14_654 17_554 ?
O19 Na1 W5 28.8(4) 14_654 14_654 ?
O19 Na1 W5 89.2(6) 17_554 14_654 ?
O19 Na1 W5 28.8(4) 17_554 17_554 ?
O19 Na1 W5 89.2(6) 14_654 17_554 ?
O19 Na1 O19 109.9(10) 14_654 17_554 ?
O24 Na1 W5 109.8(8) . 17_554 ?
O24 Na1 W5 109.8(8) . 14_654 ?
O24 Na1 O8 88.9(8) . 4_655 ?
O24 Na1 O8 88.9(8) . . ?
O24 Na1 O18 118.7(12) . 14_654 ?
O24 Na1 O19 89.6(7) . 14_654 ?
O24 Na1 O19 89.6(7) . 17_554 ?
O24 Na1 O25 168.0(14) . . ?
O25 Na1 W5 80.2(8) . 17_554 ?
O25 Na1 W5 80.2(8) . 14_654 ?
O25 Na1 O18 73.3(12) . 14_654 ?
O25 Na1 O19 97.3(8) . 14_654 ?
O25 Na1 O19 97.3(8) . 17_554 ?
W1 O1 W1 95.3(11) . 6_665 ?
W1 O1 W6 94.0(8) . . ?
W1 O1 W6 94.0(8) 6_665 . ?
Sb1 O1 W1 113.9(8) . 6_665 ?
Sb1 O1 W1 113.9(8) . . ?
Sb1 O1 W6 137.0(13) . . ?
W2 O2 W5 93.0(6) . . ?
W3 O2 W2 95.2(7) . . ?
W3 O2 W5 94.1(7) . . ?
Sb1 O2 W2 114.8(8) . . ?
Sb1 O2 W3 115.1(8) . . ?
Sb1 O2 W5 136.1(9) . . ?
W2 O3 W1 149.5(12) . . ?
W1 O5 W1 116.0(13) . 6_665 ?
W1 O6 Gd1 141.3(9) . . ?
W6 O7 W1 120.6(9) . . ?
W2 O8 Na1 136.7(12) . . ?
W5 O9 W2 118.5(9) . . ?
W2 O10 W3 118.7(10) . . ?
W2 O10 K1 88.4(7) . . ?
W2 O10 K1 88.4(7) . 4_655 ?
W3 O10 K1 89.1(7) . . ?
W3 O10 K1 89.1(7) . 4_655 ?
K1 O10 K1 0.00(19) 4_655 . ?
W2 O11 Gd1 143.0(10) . . ?
W2 O11 K1 121.1(10) . . ?
W2 O11 K1 121.1(10) . 4_655 ?
K1 O11 Gd1 91.7(7) 4_655 . ?
K1 O11 Gd1 91.7(7) . . ?
K1 O11 K1 0.0(6) 4_655 . ?
W5 O12 W3 119.1(10) . . ?
W3 O13 W3 148.4(15) . 6_665 ?
W3 O15 K1 119.1(10) . 4_655 ?
W3 O15 K1 119.1(10) . . ?
K1 O15 K1 0.0(6) 4_655 . ?
W5 O18 W5 152.8(16) . 6_665 ?
W5 O18 Na1 100.8(7) . 9_565 ?
W5 O18 Na1 100.8(7) 6_665 9_565 ?
W5 O19 Na1 97.4(9) . 9_565 ?
W5 O20 W6 153.3(12) . . ?
P1 O22 Gd1 130(2) . . ?
C1 O23 Gd1 89(3) 4_655 . ?
C1 O23 Gd1 89(3) . . ?
C1 O23 C1 0(7) 4_655 . ?
Na1 O24 Gd1 138.1(15) . . ?
C1 O24 Gd1 91(2) . . ?
C1 O24 Gd1 91(2) 4_655 . ?
C1 O24 Na1 131(3) 4_655 . ?
C1 O24 Na1 131(3) . . ?
C1 O24 C1 0(5) 4_655 . ?
K1 O27 K1 0.0(6) 4_655 . ?
W4 O30 Gd1 146(2) . . ?
W4 O30 K1 125(2) . 4_655 ?
W4 O30 K1 125(2) . . ?
Gd1 O30 K1 89.8(12) . . ?
Gd1 O30 K1 89.8(12) . 4_655 ?
K1 O30 K1 0.0(4) 4_655 . ?
O23 C1 C2 114(5) . . ?
O24 C1 O23 126(4) . . ?
O24 C1 C2 120(5) . . ?
C1 C1 O23 0(10) 4_655 . ?
C1 C1 O24 0(10) 4_655 . ?
C1 C1 C2 0(10) 4_655 . ?
C1 C2 C1 0(4) 4_655 . ?
Gd1 O31 W4 113(3) . . ?
P1 O31 W4 113(4) . . ?
P1 O31 Gd1 134(4) . . ?

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
Gd1 O23 C1 O24 0.00(3) . . . . ?
Gd1 O23 C1 C1 0(100) . . . 4_655 ?
Gd1 O23 C1 C2 180.001(9) . . . . ?
Gd1 O24 C1 O23 0.00(2) . . . . ?
Gd1 O24 C1 C1 0(18) . . . 4_655 ?
Gd1 O24 C1 C2 179.999(10) . . . . ?
Na1 W5 O9 W2 148.8(8) 9_565 . . . ?
Na1 W5 O12 W3 133.7(11) 9_565 . . . ?
Na1 W5 O20 W6 -74(2) 9_565 . . . ?
Na1 O24 C1 O23 180.00(2) . . . . ?
Na1 O24 C1 C1 0(100) . . . 4_655 ?
Na1 O24 C1 C2 0.00(2) . . . . ?
O1 W1 O6 Gd1 -135.3(16) . . . . ?
O1 W6 O7 W1 0.0(10) . . . . ?
O2 W2 O3 W1 -66(2) . . . . ?
O2 W2 O8 Na1 179(2) . . . . ?
O2 W2 O11 Gd1 125.3(16) . . . . ?
O2 W2 O11 K1 -85.7(10) . . . 4_655 ?
O2 W2 O11 K1 -85.7(10) . . . . ?
O2 W3 O15 K1 86.8(12) . . . 4_655 ?
O2 W3 O15 K1 86.8(12) . . . . ?
O2 W5 O9 W2 2.6(9) . . . . ?
O2 W5 O12 W3 0.9(10) . . . . ?
O2 W5 O20 W6 54(2) . . . . ?
O3 W1 O6 Gd1 -49.9(16) . . . . ?
O3 W2 O8 Na1 -61.6(18) . . . . ?
O3 W2 O11 Gd1 40.1(16) . . . . ?
O3 W2 O11 K1 -170.9(11) . . . 4_655 ?
O3 W2 O11 K1 -170.9(11) . . . . ?
O4 W1 O6 Gd1 52.0(17) . . . . ?
O5 W1 O6 Gd1 150.7(17) . . . . ?
O7 W1 O6 Gd1 -127.8(19) . . . . ?
O7 W6 O7 W1 -72.1(14) 6_665 . . . ?
O8 W2 O3 W1 126(2) . . . . ?
O8 W2 O11 Gd1 -62.2(18) . . . . ?
O8 W2 O11 K1 86.7(13) . . . 4_655 ?
O8 W2 O11 K1 86.7(13) . . . . ?
O9 W2 O3 W1 -141(2) . . . . ?
O9 W2 O8 Na1 -150.3(17) . . . . ?
O9 W2 O11 Gd1 124(2) . . . . ?
O9 W2 O11 K1 -87(3) . . . . ?
O9 W2 O11 K1 -87(3) . . . 4_655 ?
O9 W5 O12 W3 -72.8(12) . . . . ?
O9 W5 O19 Na1 -165.9(8) . . . 9_565 ?
O9 W5 O20 W6 128(2) . . . . ?
O10 W2 O3 W1 -75(3) . . . . ?
O10 W2 O8 Na1 126.2(17) . . . . ?
O10 W2 O11 Gd1 -162.0(16) . . . . ?
O10 W2 O11 K1 -13.0(11) . . . 4_655 ?
O10 W2 O11 K1 -13.0(11) . . . . ?
O10 W3 O15 K1 14.4(12) . . . 4_655 ?
O10 W3 O15 K1 14.4(12) . . . . ?
O11 W2 O3 W1 21(2) . . . . ?
O11 W2 O8 Na1 31.7(19) . . . . ?
O12 W3 O15 K1 95(2) . . . . ?
O12 W3 O15 K1 95(2) . . . 4_655 ?
O12 W5 O9 W2 76.2(11) . . . . ?
O12 W5 O19 Na1 -74.8(9) . . . 9_565 ?
O12 W5 O20 W6 36(4) . . . . ?
O13 W3 O15 K1 172.4(13) . . . 4_655 ?
O13 W3 O15 K1 172.4(13) . . . . ?
O14 W3 O15 K1 -85.3(13) . . . 4_655 ?
O14 W3 O15 K1 -85.3(13) . . . . ?
O17 W4 O30 Gd1 180.000(15) . . . . ?
O17 W4 O30 K1 0.000(7) . . . . ?
O17 W4 O30 K1 0.000(7) . . . 4_655 ?
O18 W5 O9 W2 -7(4) . . . . ?
O18 W5 O12 W3 86.8(13) . . . . ?
O18 W5 O19 Na1 14.3(11) . . . 9_565 ?
O18 W5 O20 W6 -32(2) . . . . ?
O19 W5 O9 W2 173.8(11) . . . . ?
O19 W5 O12 W3 -174.6(11) . . . . ?
O19 W5 O20 W6 -129(2) . . . . ?
O20 W5 O9 W2 -84.3(11) . . . . ?
O20 W5 O12 W3 20(4) . . . . ?
O20 W5 O19 Na1 100.3(9) . . . 9_565 ?
O20 W6 O7 W1 86.6(12) . . . . ?
O20 W6 O7 W1 18(3) 6_665 . . . ?
O21 W6 O7 W1 -171.6(12) . . . . ?
O22 P1 O22 Gd1 106(3) 2_655 . . . ?
O22 P1 O22 Gd1 -106(3) 3_665 . . . ?
O23 C1 C2 C1 0(100) . . . 4_655 ?
O24 C1 C2 C1 0(100) . . . 4_655 ?
O30 W4 O30 Gd1 -68.2(19) 2_655 . . . ?
O30 W4 O30 Gd1 68.2(19) 3_665 . . . ?
O30 W4 O30 K1 111.8(19) 2_655 . . . ?
O30 W4 O30 K1 111.8(19) 2_655 . . 4_655 ?
O30 W4 O30 K1 -111.8(18) 3_665 . . 4_655 ?
O30 W4 O30 K1 -111.8(18) 3_665 . . . ?
C1 O23 C1 O24 0(100) 4_655 . . . ?
C1 O23 C1 C2 0(100) 4_655 . . . ?
C1 O24 C1 O23 0(100) 4_655 . . . ?
C1 O24 C1 C2 0(100) 4_655 . . . ?
O31 W4 O30 Gd1 -21.8(14) 2_655 . . . ?
O31 W4 O30 Gd1 0.000(11) . . . . ?
O31 W4 O30 Gd1 21.8(14) 3_665 . . . ?
O31 W4 O30 K1 -158.2(14) 3_665 . . 4_655 ?
O31 W4 O30 K1 158.2(14) 2_655 . . 4_655 ?
O31 W4 O30 K1 180.000(12) . . . 4_655 ?
O31 W4 O30 K1 180.000(12) . . . . ?
O31 W4 O30 K1 158.2(14) 2_655 . . . ?
O31 W4 O30 K1 -158.2(14) 3_665 . . . ?
O31 P1 O31 W4 -37.5(11) 3_665 . . . ?
O31 P1 O31 W4 37.5(12) 2_655 . . . ?
O31 P1 O31 Gd1 142.5(11) 3_665 . . . ?
O31 P1 O31 Gd1 -142.5(11) 2_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_emas2320_r3m
_database_code_depnum_ccdc_archive 'CCDC 2167231'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna 
Austria
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_mo_emas2320_r3m     
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_2   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_3   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O4S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_4   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O5S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_5   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O6S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_6   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O7S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_7   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O8S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_8   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O27 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_9   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O28 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_mo_emas2320_r3m     
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.06 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
# Added during the CSD deposition process: Sunday 05 June 2022 07:55 PM
# end Validation Reply Form

_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C6 K3 Na3 O114.998 P1 Sb3 W27.999 Y3, 46.799(O)'
_chemical_formula_sum            'C6 H82 K3 Na21 O148 P Sb3 W28 Y3'
_chemical_formula_weight         8933.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.6654(7)
_cell_length_b                   30.6654(7)
_cell_length_c                   14.5899(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11881.8(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    9423
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      32.535
_cell_measurement_theta_min      2.302
_shelx_estimated_absorpt_T_max   0.096
_shelx_estimated_absorpt_T_min   0.096
_exptl_absorpt_coefficient_mu    22.080
_exptl_absorpt_correction_T_max  0.6056
_exptl_absorpt_correction_T_min  0.3611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.5963.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             11841
_exptl_crystal_recrystallization_method 
'evaporation fromm aqueous buffer solution'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32142
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.011
_diffrn_reflns_theta_min         2.074
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
;
sealed X-ray tube
;
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.987
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                5309
_reflns_number_total             5482
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.955
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.209
_refine_ls_abs_structure_details 
;
 Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5482
_refine_ls_number_restraints     97
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.052
_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)+(0.0674P)²+349.1459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          
;1. Uiso/Uaniso restraints and constraints
Uanis(C1) ∼ Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O28) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8S) ∼ Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) ∼ Ueq, Uanis(O20) ∼ Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O20) ∼ Ueq, Uanis(O21) ∼ Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1S) ∼ Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(W4) ∼ Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O22) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2S) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) ∼ Ueq, Uanis(C2) ∼ Ueq, Uanis(O3S) ∼ Ueq, Uanis(O4S)
∼ Ueq, Uanis(O22) ∼ Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3) ∼ Ueq, Uanis(O6S) ∼ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: O21(0.3) O22(0.2) O20(0.2) O24(0.3) O3S(0.8),SQUEEZE
;
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(W4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(O4S)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O6S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
 Fixed Sof: O21(0.3) O22(0.2) O20(0.2) O24(0.3) O3S(0.8)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.48477(4) 0.63649(4) -0.03864(7) 0.0285(2) Uani 1 1 d . . . . .
W2 W 0.53889(3) 0.58222(3) 0.08182(7) 0.0271(2) Uani 1 1 d . . . . .
W3 W 0.48193(2) 0.51807(2) 0.30315(10) 0.0274(3) Uani 1 2 d S T P . .
W4 W 0.48475(3) 0.62356(3) 0.37701(6) 0.0230(2) Uani 1 1 d . U . . .
W5 W 0.54285(3) 0.68679(3) 0.16029(7) 0.0253(2) Uani 1 1 d . . . . .
W6 W 0.333333 0.666667 0.15277(16) 0.0262(5) Uani 1 6 d S T P . .
Sb1 Sb 0.41548(3) 0.58452(3) 0.16844(14) 0.0187(4) Uani 1 2 d S T P . .
Y1 Y 0.45756(10) 0.72878(5) 0.2980(2) 0.0233(6) Uani 1 2 d S T P . .
K1 K 0.4701(3) 0.73503(14) 0.0640(5) 0.0312(16) Uani 1 2 d S T P . .
P1 P 0.333333 0.666667 0.3867(12) 0.031(3) Uani 1 6 d S T P . .
Na1 Na 0.6246(5) 0.8123(2) 0.2781(11) 0.036(3) Uani 1 2 d S TU P . .
O1 O 0.4385(4) 0.5615(4) 0.2737(17) 0.024(5) Uani 1 2 d S T P . .
O2 O 0.4819(6) 0.6109(5) 0.1085(11) 0.021(3) Uani 1 1 d . . . . .
O3 O 0.4808(4) 0.5192(4) 0.0486(14) 0.022(4) Uani 1 2 d S TU P . .
O4 O 0.5840(7) 0.5676(6) 0.0484(14) 0.040(4) Uani 1 1 d . . . . .
O5 O 0.5786(6) 0.6487(7) 0.1246(12) 0.032(4) Uani 1 1 d . . . . .
O6 O 0.5304(7) 0.6077(7) -0.0339(13) 0.037(4) Uani 1 1 d . . . . .
O7 O 0.5271(6) 0.5593(7) 0.2041(13) 0.036(4) Uani 1 1 d . . . . .
O8 O 0.5120(5) 0.4880(5) 0.343(2) 0.044(6) Uani 1 2 d S T P . .
O9 O 0.5129(6) 0.5752(7) 0.3804(13) 0.034(4) Uani 1 1 d . . . . .
O10 O 0.4291(4) 0.5709(4) 0.4449(14) 0.025(5) Uani 1 2 d S T P . .
O11 O 0.5205(6) 0.6603(7) 0.4662(12) 0.034(4) Uani 1 1 d . . . . .
O12 O 0.5305(6) 0.6545(7) 0.2766(13) 0.036(4) Uani 1 1 d . . . . .
O13 O 0.4498(6) 0.6518(6) 0.3393(11) 0.027(3) Uani 1 1 d . . . . .
O14 O 0.5977(5) 0.7431(6) 0.1780(11) 0.024(3) Uani 1 1 d . . . . .
O15 O 0.4940(5) 0.7020(6) 0.1806(10) 0.023(3) Uani 1 1 d . . . . .
O16 O 0.5382(6) 0.6939(6) 0.0279(14) 0.036(4) Uani 1 1 d . . . . .
O17 O 0.4995(7) 0.6597(7) -0.1467(14) 0.040(4) Uani 1 1 d . . . . .
O18 O 0.4314(4) 0.5686(4) -0.0615(15) 0.027(5) Uani 1 2 d S T P . .
O19 O 0.4392(6) 0.6552(6) -0.0028(13) 0.035(4) Uani 1 1 d . . . . .
O23 O 0.333333 0.666667 0.032(4) 0.072(18) Uani 1 6 d S T P A .
O25 O 0.4855(10) 0.7428(5) 0.4556(19) 0.037(6) Uani 1 2 d S T P A .
O26 O 0.5430(8) 0.7715(4) 0.3487(15) 0.026(5) Uani 1 2 d S T P A .
O27 O 0.7019(10) 0.8510(5) 0.166(2) 0.054(8) Uani 1 2 d S T P A .
O28 O 0.576(2) 0.7881(12) -0.063(4) 0.119(17) Uani 1 2 d S TU P . .
C1 C 0.5307(17) 0.7653(9) 0.431(3) 0.048(3) Uani 1 2 d S TU P . .
C2 C 0.5743(13) 0.7872(6) 0.502(3) 0.038(8) Uani 1 2 d S TU P A .
O21 O 0.3929(13) 0.6965(6) 0.187(2) 0.016(3) Uani 0.6 2 d S TU P A 1
O22 O 0.3697(18) 0.6849(9) 0.298(3) 0.014(9) Uani 0.4 2 d S TU P A 2
O20 O 0.408(2) 0.7041(11) 0.147(4) 0.027(3) Uani 0.4 2 d S TU P A 2
O24 O 0.3860(12) 0.6930(6) 0.396(2) 0.015(6) Uani 0.6 2 d S TU P A 1
O1S O 0.6068(17) 0.685(2) 0.558(3) 0.134(15) Uani 1 1 d . U . . .
O2S O 0.6194(11) 0.6461(10) 0.362(2) 0.083(8) Uani 1 1 d . U . . .
O4S O 0.6884(11) 0.7344(14) 0.167(2) 0.091(9) Uani 1 1 d . U . . .
O5S O 0.7197(10) 0.7278(8) 0.0327(14) 0.056(6) Uani 1 1 d . . . . .
O6S O 0.6418(11) 0.7217(13) -0.0452(19) 0.094(10) Uani 1 1 d . U . . .
O7S O 0.5972(11) 0.7238(11) -0.232(3) 0.091(10) Uani 1 1 d . . . . .
O8S O 0.3625(9) 0.6375(9) -0.091(3) 0.088(6) Uani 1 2 d S TU P . .
O3S O 0.6636(12) 0.6530(10) 0.214(2) 0.062(8) Uani 0.8 1 d . U P B 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 2.272(16) . ?
W1 O6 1.996(18) . ?
W1 O16 1.960(18) . ?
W1 O17 1.696(19) . ?
W1 O18 1.928(6) . ?
W1 O19 1.833(18) . ?
W2 Na1 3.549(11) 14_654 ?
W2 O2 2.349(14) . ?
W2 O3 1.923(5) . ?
W2 O4 1.723(17) . ?
W2 O5 1.884(18) . ?
W2 O6 1.93(2) . ?
W2 O7 1.89(2) . ?
W3 O1 2.346(19) . ?
W3 O7 1.962(19) 6_665 ?
W3 O7 1.962(19) . ?
W3 O8 1.70(3) . ?
W3 O9 1.892(18) 6_665 ?
W3 O9 1.892(18) . ?
W4 O1 2.282(17) . ?
W4 O9 2.055(16) . ?
W4 O10 1.936(11) . ?
W4 O11 1.711(16) . ?
W4 O12 1.92(2) . ?
W4 O13 1.771(15) . ?
W5 O2 2.266(15) . ?
W5 O5 2.028(16) . ?
W5 O12 1.90(2) . ?
W5 O14 1.725(16) . ?
W5 O15 1.803(14) . ?
W5 O16 1.96(2) . ?
W6 O23 1.76(6) . ?
W6 O21 1.66(3) 2_665 ?
W6 O21 1.66(3) . ?
W6 O21 1.66(3) 3_565 ?
W6 O22 2.33(4) . ?
W6 O22 2.33(4) 3_565 ?
W6 O22 2.33(4) 2_665 ?
W6 O20 1.99(6) 2_665 ?
W6 O20 1.99(6) . ?
W6 O20 1.99(6) 3_565 ?
Sb1 O1 1.96(2) . ?
Sb1 O2 1.979(15) 6_665 ?
Sb1 O2 1.979(15) . ?
Y1 O13 2.329(15) 5_565 ?
Y1 O13 2.329(15) . ?
Y1 O15 2.402(15) . ?
Y1 O15 2.402(15) 5_565 ?
Y1 O25 2.42(3) . ?
Y1 O26 2.39(2) . ?
Y1 O21 2.36(3) . ?
Y1 O22 2.33(5) . ?
Y1 O20 2.56(6) . ?
Y1 O24 2.38(3) . ?
K1 O15 2.280(15) . ?
K1 O15 2.280(15) 5_565 ?
K1 O19 2.349(17) . ?
K1 O19 2.349(17) 5_565 ?
K1 O20 2.04(6) . ?
P1 O22 1.62(5) . ?
P1 O22 1.62(5) 2_665 ?
P1 O22 1.62(5) 3_565 ?
P1 O24 1.40(3) 2_665 ?
P1 O24 1.40(3) 3_565 ?
P1 O24 1.40(3) . ?
Na1 O3 2.62(2) 9_565 ?
Na1 O4 2.86(2) 10 ?
Na1 O4 2.86(2) 9_565 ?
Na1 O14 2.358(19) . ?
Na1 O14 2.358(19) 5_565 ?
Na1 O26 2.40(3) . ?
Na1 O27 2.63(4) . ?
O25 C1 1.25(5) . ?
O26 C1 1.25(5) . ?
C1 C2 1.55(5) . ?
O22 O22 1.67(8) 2_665 ?
O22 O22 1.67(8) 3_565 ?
O1S O3S 1.80(5) 9_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 W1 O2 74.3(6) . . ?
O16 W1 O2 73.3(7) . . ?
O16 W1 O6 85.6(7) . . ?
O17 W1 O2 168.5(7) . . ?
O17 W1 O6 96.9(8) . . ?
O17 W1 O16 99.0(9) . . ?
O17 W1 O18 101.3(9) . . ?
O17 W1 O19 102.6(8) . . ?
O18 W1 O2 85.7(8) . . ?
O18 W1 O6 86.1(8) . . ?
O18 W1 O16 158.8(8) . . ?
O19 W1 O2 86.3(7) . . ?
O19 W1 O6 160.5(8) . . ?
O19 W1 O16 90.2(7) . . ?
O19 W1 O18 91.1(8) . . ?
O2 W2 Na1 128.0(4) . 14_654 ?
O3 W2 Na1 46.3(6) . 14_654 ?
O3 W2 O2 85.9(7) . . ?
O3 W2 O6 86.7(8) . . ?
O4 W2 Na1 52.7(6) . 14_654 ?
O4 W2 O2 171.2(8) . . ?
O4 W2 O3 97.4(8) . . ?
O4 W2 O5 101.9(7) . . ?
O4 W2 O6 98.3(8) . . ?
O4 W2 O7 101.5(8) . . ?
O5 W2 Na1 151.7(5) . 14_654 ?
O5 W2 O2 74.9(6) . . ?
O5 W2 O3 160.7(7) . . ?
O5 W2 O6 89.8(8) . . ?
O5 W2 O7 89.5(7) . . ?
O6 W2 Na1 82.9(6) . 14_654 ?
O6 W2 O2 73.6(6) . . ?
O7 W2 Na1 106.5(6) . 14_654 ?
O7 W2 O2 86.7(6) . . ?
O7 W2 O3 87.4(8) . . ?
O7 W2 O6 159.8(7) . . ?
O7 W3 O1 85.3(7) 6_665 . ?
O7 W3 O1 85.3(7) . . ?
O7 W3 O7 84.8(11) 6_665 . ?
O8 W3 O1 170.4(11) . . ?
O8 W3 O7 101.8(9) . . ?
O8 W3 O7 101.8(8) . 6_665 ?
O8 W3 O9 98.0(8) . 6_665 ?
O8 W3 O9 98.0(8) . . ?
O9 W3 O1 75.4(6) . . ?
O9 W3 O1 75.4(6) 6_665 . ?
O9 W3 O7 160.0(7) . 6_665 ?
O9 W3 O7 160.0(7) 6_665 . ?
O9 W3 O7 88.7(8) 6_665 6_665 ?
O9 W3 O7 88.7(8) . . ?
O9 W3 O9 91.1(11) 6_665 . ?
O9 W4 O1 74.0(7) . . ?
O10 W4 O1 73.8(7) . . ?
O10 W4 O9 84.2(8) . . ?
O11 W4 O1 167.9(8) . . ?
O11 W4 O9 95.5(8) . . ?
O11 W4 O10 99.6(8) . . ?
O11 W4 O12 100.7(8) . . ?
O11 W4 O13 105.0(8) . . ?
O12 W4 O1 84.5(7) . . ?
O12 W4 O9 84.7(7) . . ?
O12 W4 O10 157.6(8) . . ?
O13 W4 O1 85.8(7) . . ?
O13 W4 O9 159.4(7) . . ?
O13 W4 O10 94.0(8) . . ?
O13 W4 O12 89.6(7) . . ?
O5 W5 O2 74.3(6) . . ?
O12 W5 O2 85.2(7) . . ?
O12 W5 O5 87.3(7) . . ?
O12 W5 O16 158.5(7) . . ?
O14 W5 O2 165.8(6) . . ?
O14 W5 O5 94.5(7) . . ?
O14 W5 O12 103.2(7) . . ?
O14 W5 O15 103.7(7) . . ?
O14 W5 O16 97.2(7) . . ?
O15 W5 O2 87.4(6) . . ?
O15 W5 O5 161.7(7) . . ?
O15 W5 O12 90.8(7) . . ?
O15 W5 O16 91.0(7) . . ?
O16 W5 O2 73.5(6) . . ?
O16 W5 O5 84.3(7) . . ?
O23 W6 O22 155.4(12) . 3_565 ?
O23 W6 O22 155.4(12) . 2_665 ?
O23 W6 O22 155.4(12) . . ?
O23 W6 O20 87.6(17) . 3_565 ?
O23 W6 O20 87.6(17) . . ?
O23 W6 O20 87.6(17) . 2_665 ?
O21 W6 O23 107.7(12) 2_665 . ?
O21 W6 O23 107.7(12) 3_565 . ?
O21 W6 O23 107.7(12) . . ?
O21 W6 O21 111.2(11) 2_665 . ?
O21 W6 O21 111.2(11) 3_565 . ?
O21 W6 O21 111.2(11) 2_665 3_565 ?
O21 W6 O22 47.7(16) 2_665 2_665 ?
O21 W6 O22 85.5(13) 2_665 3_565 ?
O21 W6 O22 85.5(13) . 3_565 ?
O21 W6 O22 85.5(13) . 2_665 ?
O21 W6 O22 47.7(16) 3_565 3_565 ?
O21 W6 O22 85.5(13) 3_565 2_665 ?
O21 W6 O20 119.2(6) . 2_665 ?
O21 W6 O20 119.2(7) 2_665 3_565 ?
O21 W6 O20 119.2(7) 3_565 2_665 ?
O21 W6 O20 20.1(17) 3_565 3_565 ?
O21 W6 O20 119.2(6) . 3_565 ?
O21 W6 O20 20.1(17) 2_665 2_665 ?
O22 W6 O22 42(2) 2_665 . ?
O20 W6 O22 104.2(17) . 2_665 ?
O20 W6 O22 104.2(17) 2_665 . ?
O20 W6 O22 104.2(17) 3_565 . ?
O20 W6 O22 104.2(17) 3_565 2_665 ?
O20 W6 O22 68(2) . . ?
O20 W6 O22 68(2) 2_665 2_665 ?
O20 W6 O20 119.8(3) 2_665 . ?
O20 W6 O20 119.8(3) 3_565 . ?
O1 Sb1 O2 90.6(6) . . ?
O1 Sb1 O2 90.6(6) . 6_665 ?
O2 Sb1 O2 91.8(8) . 6_665 ?
O13 Y1 O13 148.2(8) 5_565 . ?
O13 Y1 O15 70.6(6) . . ?
O13 Y1 O15 140.6(5) 5_565 . ?
O13 Y1 O15 140.6(5) . 5_565 ?
O13 Y1 O15 70.6(6) 5_565 5_565 ?
O13 Y1 O25 77.3(4) . . ?
O13 Y1 O25 77.3(4) 5_565 . ?
O13 Y1 O26 90.2(4) 5_565 . ?
O13 Y1 O26 90.2(4) . . ?
O13 Y1 O21 96.5(4) . . ?
O13 Y1 O21 96.5(4) 5_565 . ?
O13 Y1 O22 84.9(5) 5_565 . ?
O13 Y1 O22 84.9(5) . . ?
O13 Y1 O20 100.2(5) . . ?
O13 Y1 O20 100.2(5) 5_565 . ?
O13 Y1 O24 76.9(4) . . ?
O13 Y1 O24 76.9(4) 5_565 . ?
O15 Y1 O15 70.1(7) 5_565 . ?
O15 Y1 O25 123.7(6) . . ?
O15 Y1 O25 123.7(6) 5_565 . ?
O15 Y1 O20 66.0(11) 5_565 . ?
O15 Y1 O20 66.0(11) . . ?
O25 Y1 O20 167.1(15) . . ?
O26 Y1 O15 80.7(6) . 5_565 ?
O26 Y1 O15 80.7(6) . . ?
O26 Y1 O25 54.0(8) . . ?
O26 Y1 O20 138.8(15) . . ?
O21 Y1 O15 78.8(8) . 5_565 ?
O21 Y1 O15 78.8(8) . . ?
O21 Y1 O25 151.1(11) . . ?
O21 Y1 O26 154.9(10) . . ?
O21 Y1 O24 80.2(11) . . ?
O22 Y1 O15 113.7(9) . . ?
O22 Y1 O25 108.0(13) . . ?
O22 Y1 O26 162.0(12) . . ?
O22 Y1 O20 59.2(18) . . ?
O24 Y1 O15 138.6(5) . . ?
O24 Y1 O15 138.6(5) . 5_565 ?
O24 Y1 O25 70.9(10) . . ?
O24 Y1 O26 125.0(9) . . ?
O15 K1 O15 74.4(8) 5_565 . ?
O15 K1 O19 156.2(7) . 5_565 ?
O15 K1 O19 156.2(7) 5_565 . ?
O15 K1 O19 84.2(6) 5_565 5_565 ?
O15 K1 O19 84.2(6) . . ?
O19 K1 O19 114.3(9) 5_565 . ?
O20 K1 O15 77.3(13) . . ?
O20 K1 O19 88.0(10) . . ?
O22 P1 O22 62(3) 3_565 . ?
O22 P1 O22 62(3) 2_665 . ?
O24 P1 O22 112.0(14) 2_665 3_565 ?
O24 P1 O22 112.0(14) . 3_565 ?
O24 P1 O22 59(2) 3_565 3_565 ?
O24 P1 O22 59(2) 2_665 2_665 ?
O24 P1 O22 112.0(14) . 2_665 ?
O24 P1 O22 112.0(14) 3_565 2_665 ?
O24 P1 O24 119.1(5) 2_665 3_565 ?
O24 P1 O24 119.1(5) 3_565 . ?
O24 P1 O24 119.1(5) 2_665 . ?
W2 Na1 W2 63.1(2) 10 9_565 ?
O3 Na1 W2 32.07(14) 9_565 9_565 ?
O3 Na1 W2 32.07(14) 9_565 10 ?
O3 Na1 O4 59.9(5) 9_565 10 ?
O3 Na1 O4 59.9(5) 9_565 9_565 ?
O3 Na1 O27 73.8(9) 9_565 . ?
O4 Na1 W2 28.7(4) 9_565 9_565 ?
O4 Na1 W2 88.5(5) 9_565 10 ?
O4 Na1 W2 88.5(5) 10 9_565 ?
O4 Na1 W2 28.7(4) 10 10 ?
O4 Na1 O4 109.0(9) 10 9_565 ?
O14 Na1 W2 157.1(6) . 10 ?
O14 Na1 W2 157.1(6) 5_565 9_565 ?
O14 Na1 W2 99.4(4) . 9_565 ?
O14 Na1 W2 99.4(4) 5_565 10 ?
O14 Na1 O3 127.2(5) . 9_565 ?
O14 Na1 O3 127.2(5) 5_565 9_565 ?
O14 Na1 O4 171.9(7) . 10 ?
O14 Na1 O4 171.9(7) 5_565 9_565 ?
O14 Na1 O4 79.1(5) 5_565 10 ?
O14 Na1 O4 79.1(5) . 9_565 ?
O14 Na1 O14 92.9(9) 5_565 . ?
O14 Na1 O26 89.6(6) 5_565 . ?
O14 Na1 O26 89.6(6) . . ?
O14 Na1 O27 81.4(7) . . ?
O14 Na1 O27 81.4(7) 5_565 . ?
O26 Na1 W2 109.6(7) . 10 ?
O26 Na1 W2 109.6(7) . 9_565 ?
O26 Na1 O3 119.3(10) . 9_565 ?
O26 Na1 O4 89.4(6) . 9_565 ?
O26 Na1 O4 89.4(6) . 10 ?
O26 Na1 O27 166.9(11) . . ?
O27 Na1 W2 81.4(6) . 9_565 ?
O27 Na1 W2 81.4(6) . 10 ?
O27 Na1 O4 98.2(6) . 9_565 ?
O27 Na1 O4 98.2(6) . 10 ?
W4 O1 W3 93.4(7) 6_665 . ?
W4 O1 W3 93.4(7) . . ?
W4 O1 W4 93.4(9) 6_665 . ?
Sb1 O1 W3 139.1(12) . . ?
Sb1 O1 W4 113.7(6) . 6_665 ?
Sb1 O1 W4 113.7(6) . . ?
W1 O2 W2 93.7(5) . . ?
W5 O2 W1 95.2(6) . . ?
W5 O2 W2 93.0(5) . . ?
Sb1 O2 W1 114.4(7) . . ?
Sb1 O2 W2 136.6(7) . . ?
Sb1 O2 W5 115.1(7) . . ?
W2 O3 W2 149.8(12) . 6_665 ?
W2 O3 Na1 101.6(6) 6_665 14_654 ?
W2 O3 Na1 101.6(6) . 14_654 ?
W2 O4 Na1 98.6(8) . 14_654 ?
W2 O5 W5 117.7(8) . . ?
W2 O6 W1 118.3(9) . . ?
W2 O7 W3 151.5(10) . . ?
W3 O9 W4 117.2(8) . . ?
W4 O10 W4 118.2(11) 6_665 . ?
W5 O12 W4 147.4(9) . . ?
W4 O13 Y1 142.7(9) . . ?
W5 O14 Na1 136.1(9) . . ?
W5 O15 Y1 142.6(8) . . ?
W5 O15 K1 119.1(8) . . ?
K1 O15 Y1 94.2(5) . . ?
W1 O16 W5 117.6(8) . . ?
W1 O18 W1 149.3(12) 6_665 . ?
W1 O19 K1 118.1(8) . . ?
C1 O25 Y1 91(2) . . ?
Y1 O26 Na1 136.5(11) . . ?
C1 O26 Y1 93(2) . . ?
C1 O26 Na1 131(3) . . ?
O25 C1 O26 122(4) . . ?
O25 C1 C2 122(4) . . ?
O26 C1 C2 117(4) . . ?
W6 O21 Y1 154(2) . . ?
W6 O22 Y1 114.6(19) . . ?
P1 O22 W6 119(2) . . ?
P1 O22 Y1 127(2) . . ?
P1 O22 O22 58.8(13) . 2_665 ?
P1 O22 O22 58.8(13) . 3_565 ?
O22 O22 W6 68.9(10) 2_665 . ?
O22 O22 W6 68.9(10) 3_565 . ?
O22 O22 Y1 150.001(6) 3_565 . ?
O22 O22 Y1 150.000(2) 2_665 . ?
W6 O20 Y1 118(3) . . ?
W6 O20 K1 146(3) . . ?
K1 O20 Y1 96(2) . . ?
P1 O24 Y1 138(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O25 C1 O26 0.000(18) . . . . ?
Y1 O25 C1 C2 180.000(8) . . . . ?
Y1 O26 C1 O25 0.000(18) . . . . ?
Y1 O26 C1 C2 180.000(16) . . . . ?
Na1 W2 O5 W5 149.6(7) 14_654 . . . ?
Na1 W2 O7 W3 -70(2) 14_654 . . . ?
Na1 O26 C1 O25 180.000(14) . . . . ?
Na1 O26 C1 C2 0.000(12) . . . . ?
O1 W3 O9 W4 0.9(9) . . . . ?
O1 W4 O13 Y1 -136.5(15) . . . . ?
O2 W1 O19 K1 85.1(9) . . . . ?
O2 W2 O5 W5 2.1(8) . . . . ?
O2 W2 O7 W3 59(2) . . . . ?
O2 W5 O14 Na1 177.2(18) . . . . ?
O2 W5 O15 Y1 123.9(13) . . . . ?
O2 W5 O15 K1 -86.4(8) . . . . ?
O3 W2 O4 Na1 13.3(9) . . . 14_654 ?
O3 W2 O5 W5 -4(3) . . . . ?
O3 W2 O7 W3 -28(2) . . . . ?
O4 W2 O5 W5 173.7(10) . . . . ?
O4 W2 O7 W3 -125(2) . . . . ?
O5 W2 O4 Na1 -166.0(7) . . . 14_654 ?
O5 W2 O7 W3 133(2) . . . . ?
O5 W5 O14 Na1 -146.2(12) . . . . ?
O5 W5 O15 Y1 123(2) . . . . ?
O5 W5 O15 K1 -88(2) . . . . ?
O6 W1 O19 K1 89(2) . . . . ?
O6 W2 O4 Na1 -74.4(8) . . . 14_654 ?
O6 W2 O5 W5 75.2(10) . . . . ?
O6 W2 O7 W3 45(4) . . . . ?
O7 W2 O4 Na1 102.1(8) . . . 14_654 ?
O7 W2 O5 W5 -84.7(10) . . . . ?
O7 W3 O9 W4 15(3) 6_665 . . . ?
O7 W3 O9 W4 86.4(10) . . . . ?
O8 W3 O9 W4 -171.9(11) . . . . ?
O9 W3 O9 W4 -73.7(12) 6_665 . . . ?
O9 W4 O13 Y1 -125.8(19) . . . . ?
O10 W4 O13 Y1 150.1(15) . . . . ?
O11 W4 O13 Y1 49.0(16) . . . . ?
O12 W4 O13 Y1 -52.0(15) . . . . ?
O12 W5 O14 Na1 -57.9(13) . . . . ?
O12 W5 O15 Y1 38.7(13) . . . . ?
O12 W5 O15 K1 -171.5(9) . . . . ?
O14 W5 O15 Y1 -65.0(14) . . . . ?
O14 W5 O15 K1 84.7(9) . . . . ?
O15 W5 O14 Na1 36.2(13) . . . . ?
O16 W1 O19 K1 11.8(10) . . . . ?
O16 W5 O14 Na1 129.0(12) . . . . ?
O16 W5 O15 Y1 -162.7(13) . . . . ?
O16 W5 O15 K1 -12.9(9) . . . . ?
O17 W1 O19 K1 -87.4(11) . . . . ?
O18 W1 O19 K1 170.7(11) . . . . ?
O23 W6 O21 Y1 180.00(2) . . . . ?
O21 W6 O21 Y1 62.2(15) 2_665 . . . ?
O21 W6 O21 Y1 -62.2(15) 3_565 . . . ?
O22 P1 O22 W6 -35.8(6) 2_665 . . . ?
O22 P1 O22 W6 35.8(6) 3_565 . . . ?
O22 P1 O22 Y1 -144.2(6) 3_565 . . . ?
O22 P1 O22 Y1 144.2(6) 2_665 . . . ?
O22 P1 O22 O22 -71.5(11) 2_665 . . 3_565 ?
O22 P1 O22 O22 71.5(11) 3_565 . . 2_665 ?
O24 P1 O24 Y1 -100(2) 2_665 . . . ?
O24 P1 O24 Y1 100(2) 3_565 . . . ?

_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 -0.014 735.3 197.7 '19 H2O'
2 0.333 0.667 0.653 735.3 197.7 '19 H2O'
3 0.667 0.333 0.319 735.3 197.7 '19 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_elta800na
_database_code_depnum_ccdc_archive 'CCDC 2167230'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna 
Austria
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_elta800na           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O35 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_2         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O40 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_3         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......         O3 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_4         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O16 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_5         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O23 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_6         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O25 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_7         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O26 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_8         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O32 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_9         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O34 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_elta800na           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.07 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
_vrf_PLAT971_elta800na           
;
PROBLEM: Check Calcd Resid. Dens.  1.37Ang From O14             2.66 eA-3
RESPONSE: Disorder close to heavy atoms.
;
_vrf_PLAT972_elta800na           
;
PROBLEM: Check Calcd Resid. Dens.  1.00Ang From W6             -3.28 eA-3
RESPONSE: Disorder close to heavy atoms.
;
_vrf_PLAT975_elta800na           
;
PROBLEM: Check Calcd Resid. Dens.  0.81Ang From O27     .       1.70 eA-3
RESPONSE: Disorder close to heavy atoms.
;
# Added during the CSD deposition process: Sunday 05 June 2022 08:02 PM
# end Validation Reply Form

_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H82 K3 Na21 O148 P1 Sb3 W28 Y3, 24.76(O)'
_chemical_formula_sum            'C6 H82 K3 Na21 O148 P Sb3 W28 Y3'
_chemical_formula_weight         8933.55
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'

_cell_length_a                   30.5911(6)
_cell_length_b                   30.5911(6)
_cell_length_c                   14.5883(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11822.9(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    97314
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.39
_cell_measurement_theta_min      2.08
_shelx_estimated_absorpt_T_max   0.109
_shelx_estimated_absorpt_T_min   0.109
_exptl_absorpt_coefficient_mu    22.190
_exptl_absorpt_correction_T_max  0.2668
_exptl_absorpt_correction_T_min  0.2668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    3.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             11841
_exptl_crystal_recrystallization_method 'evaporation from aqueous solution'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24569
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 2500 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                4149
_reflns_number_total             4676
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.590
_refine_diff_density_min         -3.305
_refine_diff_density_rms         0.312
_refine_ls_abs_structure_details 
;
 Flack x determined using 1832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(15)
_refine_ls_extinction_coef       0.000051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     294
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      0.992
_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)+(0.0896P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1115
_refine_ls_wR_factor_ref         0.1171
_refine_special_details          
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O20) ∼ Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30) = Uanis(Na2)
3. Others
 Sof(Na2)=1-FVAR(1)
 Sof(O30)=FVAR(1)
 Fixed Sof: O27(0.45) O29(0.75) O31(0.75) O47(0.25) O28(0.25) O38(0.25)
 O36(0.25) O41(0.08333) O42(0.08333) O43(0.25)
;
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30) = Uanis(Na2)
3. Others
 Sof(Na2)=1-FVAR(1)
 Sof(O30)=FVAR(1)
 Fixed Sof: O27(0.45) O29(0.75) O31(0.75) O47(0.25) O28(0.25) O38(0.25)
 O36(0.25) O41(0.083333) O42(0.083333) O43(0.25)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.48501(4) 0.62352(5) 0.69607(9) 0.0253(3) Uani 1 1 d . U . . .
W2 W 0.53897(4) 0.58225(5) 0.40095(10) 0.0297(4) Uani 1 1 d . U . . .
W3 W 0.48445(5) 0.63660(5) 0.28181(9) 0.0298(3) Uani 1 1 d . U . . .
W4 W 0.48204(3) 0.51796(3) 0.62182(13) 0.0298(4) Uani 1 2 d S TU P . .
W5 W 0.31307(4) 0.45692(5) 0.47995(10) 0.0279(3) Uani 1 1 d . U . . .
W6 W 0.333333 0.666667 0.4734(2) 0.0294(7) Uani 1 6 d S TU P . .
Sb1 Sb 0.41553(5) 0.58447(5) 0.48857(19) 0.0219(6) Uani 1 2 d S TU P . .
Y8 Y 0.45767(14) 0.72883(7) 0.6172(3) 0.0250(9) Uani 1 2 d S TU P A .
P1 P 0.333333 0.666667 0.7094(15) 0.033(4) Uani 1 6 d S TU P . .
K1 K 0.4701(4) 0.7350(2) 0.3852(6) 0.030(2) Uani 1 2 d S TU P A .
O13 O 0.4381(5) 0.5619(5) 0.596(2) 0.025(4) Uani 1 2 d S TU P . .
O18 O 0.4499(8) 0.6530(7) 0.6612(16) 0.031(4) Uani 1 1 d . U . . .
O22 O 0.5263(7) 0.5581(8) 0.5220(16) 0.029(4) Uani 1 1 d . U . . .
O46 O 0.4315(6) 0.5685(6) 0.257(2) 0.032(6) Uani 1 2 d S TU P . .
O21 O 0.4390(7) 0.6539(7) 0.3156(16) 0.030(4) Uani 1 1 d . U . . .
O6 O 0.2569(8) 0.4018(8) 0.4976(14) 0.030(5) Uani 1 1 d . U . . .
O5 O 0.4996(9) 0.6588(9) 0.1756(15) 0.039(5) Uani 1 1 d . U . . .
O7 O 0.5315(8) 0.6552(8) 0.5946(16) 0.036(4) Uani 1 1 d . U . . .
O8 O 0.4293(5) 0.5707(5) 0.7647(19) 0.027(5) Uani 1 2 d S TU P . .
O9 O 0.5835(8) 0.5673(8) 0.3664(16) 0.038(5) Uani 1 1 d . U . . .
O10 O 0.5304(8) 0.6074(9) 0.2907(17) 0.037(4) Uani 1 1 d . U . . .
O11 O 0.4246(9) 0.4872(9) 0.6973(14) 0.037(5) Uani 1 1 d . U . . .
O12 O 0.4870(12) 0.7435(6) 0.773(2) 0.036(6) Uani 1 2 d S TU P A .
O4 O 0.5386(8) 0.6944(8) 0.3494(17) 0.037(5) Uani 1 1 d . U . . .
O15 O 0.333333 0.666667 0.363(4) 0.038(12) Uani 1 6 d S TU P A .
O1 O 0.5785(7) 0.6483(8) 0.4426(16) 0.033(5) Uani 1 1 d . U . . .
O19 O 0.4936(7) 0.7931(7) 0.4994(14) 0.026(4) Uani 1 1 d . U . . .
O20 O 0.3892(7) 0.5175(7) 0.4288(14) 0.022(4) Uani 1 1 d . U . . .
O17 O 0.4807(6) 0.5193(6) 0.370(2) 0.039(6) Uani 1 2 d S TU P . .
Na1 Na 0.1877(3) 0.3753(6) 0.5989(15) 0.036(4) Uani 1 2 d S TU P . .
O24 O 0.5436(11) 0.7718(6) 0.671(3) 0.036(6) Uani 1 2 d S TU P A .
C1 C 0.5313(18) 0.7657(9) 0.750(3) 0.029(7) Uani 1 2 d S TU P . .
C2 C 0.5763(18) 0.7881(9) 0.818(4) 0.042(11) Uani 1 2 d S TU P A .
O25 O 0.1491(6) 0.2983(13) 0.490(3) 0.061(10) Uani 1 2 d S TU P . .
O27 O 0.3949(13) 0.6974(7) 0.497(3) 0.037(5) Uani 0.9 2 d S TU P A 1
O3 O 0.6754(12) 0.6159(13) 0.6858(18) 0.067(8) Uani 1 1 d . U . . .
O26 O 0.6136(15) 0.5873(16) 0.941(2) 0.092(13) Uani 1 1 d . . . . .
O23 O 0.6087(17) 0.5398(16) 0.749(4) 0.127(18) Uani 1 1 d . . . . .
O29 O 0.6403(19) 0.5820(17) 0.546(3) 0.080(12) Uani 0.75 1 d . U P . .
O30 O 0.6189(17) 0.646(2) 0.709(5) 0.061(10) Uani 0.65(5) 1 d . U P B 1
O14 O 0.3869(12) 0.6934(6) 0.716(3) 0.042(6) Uani 1 2 d S TU P A 1
O31 O 0.6630(12) 0.6554(13) 0.528(3) 0.052(7) Uani 0.75 1 d . U P . .
O47 O 0.544(6) 0.772(3) 0.243(10) 0.13(4) Uiso 0.5 2 d S U P A 1
O2 O 0.5194(8) 0.6581(9) 0.7832(15) 0.034(5) Uani 1 1 d . U . . .
O33 O 0.5121(6) 0.4879(6) 0.661(3) 0.042(7) Uani 1 2 d S TU P . .
O16 O 0.6878(12) 0.7341(14) 0.487(3) 0.082(11) Uani 1 1 d . . . . .
O32 O 0.3636(9) 0.6364(9) 0.230(4) 0.079(13) Uiso 1 2 d S . P . .
Na2 Na 0.6211(18) 0.649(2) 0.652(5) 0.061(10) Uani 0.35(5) 1 d . U P B 2
O28 O 0.580(3) 0.7898(15) 0.252(5) 0.045(17) Uiso 0.5 2 d S U P C 2
O34 O 0.504(4) 0.752(2) 0.064(7) 0.21(4) Uiso 1 2 d S . P . .
O39 O 0.460(2) 0.540(2) 0.932(9) 0.10(6) Uiso 0.46(17) 2 d S . . . .
O37 O 0.3886(19) 0.6114(19) 0.092(7) 0.08(4) Uiso 0.48(14) 2 d S . . . .
O38 O 0.481(3) 0.681(3) 0.962(5) 0.020(16) Uiso 0.25 1 d . . P . .
O40 O 0.542(3) 0.585(3) 0.000(5) 0.20(3) Uiso 1 1 d . U . D 1
O35 O 0.516(3) 0.612(3) -0.001(6) 0.23(3) Uiso 1 1 d . U . E 2
O36 O 0.3809(18) 0.6191(18) 0.866(7) 0.08(2) Uiso 0.5 2 d S U P F 1
O41 O 0.333333 0.666667 1.13(2) 0.20(10) Uiso 0.5 6 d S U P G 1
O42 O 0.333333 0.666667 1.01(2) 0.19(9) Uiso 0.5 6 d S U P H 2
O43 O 0.3814(14) 0.6186(14) 0.787(5) 0.051(18) Uiso 0.5 2 d S U P I 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O13 2.25(2) . ?
W1 O18 1.787(19) . ?
W1 O7 1.94(2) . ?
W1 O8 1.940(15) . ?
W1 O11 2.03(2) 6_665 ?
W1 O2 1.65(2) . ?
W2 O22 1.88(2) . ?
W2 O9 1.72(2) . ?
W2 O10 1.86(2) . ?
W2 O1 1.86(2) . ?
W2 O20 2.329(17) 6_665 ?
W2 O17 1.913(9) . ?
W3 O46 1.928(8) . ?
W3 O21 1.79(2) . ?
W3 O5 1.66(2) . ?
W3 O10 2.01(2) . ?
W3 O4 1.98(2) . ?
W4 O13 2.36(3) . ?
W4 O22 1.95(2) 6_665 ?
W4 O22 1.95(2) . ?
W4 O11 1.88(2) . ?
W4 O11 1.88(2) 6_665 ?
W4 O33 1.70(3) . ?
W5 K1 3.514(7) 3_565 ?
W5 O6 1.72(2) . ?
W5 O7 1.88(2) 6_665 ?
W5 O4 1.93(3) 6_665 ?
W5 O1 2.04(2) 6_665 ?
W5 O19 1.78(2) 3_565 ?
W5 O20 2.26(2) . ?
W6 O15 1.61(5) . ?
W6 O27 1.67(3) 2_665 ?
W6 O27 1.67(3) 3_565 ?
W6 O27 1.67(3) . ?
Sb1 O13 1.97(3) . ?
Sb1 O20 1.989(19) . ?
Sb1 O20 1.989(19) 6_665 ?
Y8 K1 3.399(10) . ?
Y8 O18 2.303(19) . ?
Y8 O18 2.303(19) 5_565 ?
Y8 O12 2.40(3) . ?
Y8 O19 2.42(2) . ?
Y8 O19 2.42(2) 5_565 ?
Y8 O24 2.41(3) . ?
Y8 O27 2.41(4) . ?
Y8 O14 2.36(3) . ?
P1 O14 1.42(3) 3_565 ?
P1 O14 1.42(3) 2_665 ?
P1 O14 1.42(3) . ?
K1 O21 2.40(2) . ?
K1 O21 2.40(2) 5_565 ?
K1 O19 2.27(2) . ?
K1 O19 2.27(2) 5_565 ?
K1 O27 2.58(4) . ?
K1 O47 2.87(15) . ?
O6 Na1 2.37(2) . ?
O7 Na2 2.95(6) . ?
O9 Na2 2.83(6) 14_654 ?
O11 Na2 3.01(6) 6_665 ?
O12 C1 1.22(6) . ?
Na1 O24 2.39(4) 3_565 ?
Na1 O25 2.59(5) . ?
O24 C1 1.20(6) . ?
C1 C2 1.55(7) . ?
O3 Na2 2.40(6) . ?
O29 Na2 2.86(6) . ?
O31 Na2 2.16(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O18 W1 O13 86.8(10) . . ?
O18 W1 O7 90.4(10) . . ?
O18 W1 O8 93.8(11) . . ?
O18 W1 O11 160.3(9) . 6_665 ?
O7 W1 O13 85.6(8) . . ?
O7 W1 O11 84.4(10) . 6_665 ?
O8 W1 O13 73.2(9) . . ?
O8 W1 O7 158.1(10) . . ?
O8 W1 O11 84.5(11) . 6_665 ?
O11 W1 O13 73.9(9) 6_665 . ?
O2 W1 O13 166.9(10) . . ?
O2 W1 O18 104.2(10) . . ?
O2 W1 O7 101.2(10) . . ?
O2 W1 O8 98.6(11) . . ?
O2 W1 O11 95.4(9) . 6_665 ?
O22 W2 O20 86.4(7) . 6_665 ?
O22 W2 O17 85.5(12) . . ?
O9 W2 O22 101.9(10) . . ?
O9 W2 O10 98.7(10) . . ?
O9 W2 O1 102.3(10) . . ?
O9 W2 O20 171.3(9) . 6_665 ?
O9 W2 O17 97.3(12) . . ?
O10 W2 O22 158.9(8) . . ?
O10 W2 O1 89.1(10) . . ?
O10 W2 O20 73.2(8) . 6_665 ?
O10 W2 O17 87.6(13) . . ?
O1 W2 O22 90.8(9) . . ?
O1 W2 O20 74.8(8) . 6_665 ?
O1 W2 O17 160.4(11) . . ?
O17 W2 O20 85.8(10) . 6_665 ?
O46 W3 O10 85.9(12) . . ?
O46 W3 O4 159.0(12) . . ?
O21 W3 O46 90.8(11) . . ?
O21 W3 O10 159.0(10) . . ?
O21 W3 O4 91.5(9) . . ?
O5 W3 O46 100.4(12) . . ?
O5 W3 O21 103.6(11) . . ?
O5 W3 O10 97.3(10) . . ?
O5 W3 O4 99.3(12) . . ?
O4 W3 O10 84.6(9) . . ?
O22 W4 O13 86.2(7) . . ?
O22 W4 O13 86.2(7) 6_665 . ?
O22 W4 O22 83.0(13) 6_665 . ?
O11 W4 O13 73.9(8) . . ?
O11 W4 O13 73.9(8) 6_665 . ?
O11 W4 O22 89.1(10) . 6_665 ?
O11 W4 O22 159.1(8) 6_665 6_665 ?
O11 W4 O22 89.1(10) 6_665 . ?
O11 W4 O22 159.1(8) . . ?
O11 W4 O11 91.7(15) . 6_665 ?
O33 W4 O13 169.4(14) . . ?
O33 W4 O22 101.7(10) . 6_665 ?
O33 W4 O22 101.7(10) . . ?
O33 W4 O11 98.9(11) . . ?
O33 W4 O11 98.9(11) . 6_665 ?
O6 W5 K1 98.7(8) . 3_565 ?
O6 W5 O7 102.7(9) . 6_665 ?
O6 W5 O4 97.0(9) . 6_665 ?
O6 W5 O1 94.5(9) . 6_665 ?
O6 W5 O19 105.4(10) . 3_565 ?
O6 W5 O20 165.4(8) . . ?
O7 W5 K1 124.9(7) 6_665 3_565 ?
O7 W5 O4 159.0(9) 6_665 6_665 ?
O7 W5 O1 87.5(9) 6_665 6_665 ?
O7 W5 O20 85.2(8) 6_665 . ?
O4 W5 K1 57.7(7) 6_665 3_565 ?
O4 W5 O1 83.9(10) 6_665 6_665 ?
O4 W5 O20 74.1(8) 6_665 . ?
O1 W5 K1 140.5(7) 6_665 3_565 ?
O1 W5 O20 73.4(7) 6_665 . ?
O19 W5 K1 34.2(7) 3_565 3_565 ?
O19 W5 O7 90.9(10) 3_565 6_665 ?
O19 W5 O4 90.7(9) 3_565 6_665 ?
O19 W5 O1 159.8(9) 3_565 6_665 ?
O19 W5 O20 86.4(7) 3_565 . ?
O20 W5 K1 86.3(5) . 3_565 ?
O15 W6 O27 102.1(13) . . ?
O15 W6 O27 102.1(13) . 2_665 ?
O15 W6 O27 102.1(13) . 3_565 ?
O27 W6 O27 115.7(9) 2_665 . ?
O27 W6 O27 115.7(9) 2_665 3_565 ?
O27 W6 O27 115.7(9) 3_565 . ?
O13 Sb1 O20 91.1(8) . 6_665 ?
O13 Sb1 O20 91.1(8) . . ?
O20 Sb1 O20 91.7(11) . 6_665 ?
O18 Y8 K1 106.7(6) 5_565 . ?
O18 Y8 K1 106.7(6) . . ?
O18 Y8 O18 145.9(12) . 5_565 ?
O18 Y8 O12 76.4(6) 5_565 . ?
O18 Y8 O12 76.4(6) . . ?
O18 Y8 O19 142.4(7) 5_565 5_565 ?
O18 Y8 O19 142.4(7) . . ?
O18 Y8 O19 71.0(7) 5_565 . ?
O18 Y8 O19 71.0(7) . 5_565 ?
O18 Y8 O24 89.6(6) . . ?
O18 Y8 O24 89.6(6) 5_565 . ?
O18 Y8 O27 98.1(6) . . ?
O18 Y8 O27 98.1(6) 5_565 . ?
O18 Y8 O14 76.1(6) . . ?
O18 Y8 O14 76.1(6) 5_565 . ?
O12 Y8 K1 155.6(8) . . ?
O12 Y8 O19 123.0(8) . 5_565 ?
O12 Y8 O19 123.0(8) . . ?
O12 Y8 O24 52.2(12) . . ?
O12 Y8 O27 155.3(13) . . ?
O19 Y8 K1 41.9(5) 5_565 . ?
O19 Y8 K1 41.9(5) . . ?
O19 Y8 O19 71.6(9) 5_565 . ?
O24 Y8 K1 103.4(9) . . ?
O24 Y8 O19 81.8(9) . . ?
O24 Y8 O19 81.8(9) . 5_565 ?
O24 Y8 O27 152.5(13) . . ?
O27 Y8 K1 49.2(9) . . ?
O27 Y8 O19 76.0(9) . . ?
O27 Y8 O19 76.0(9) . 5_565 ?
O14 Y8 K1 133.1(9) . . ?
O14 Y8 O12 71.4(12) . . ?
O14 Y8 O19 138.1(6) . . ?
O14 Y8 O19 138.1(6) . 5_565 ?
O14 Y8 O24 123.6(13) . . ?
O14 Y8 O27 83.9(13) . . ?
O14 P1 O14 119.6(4) 3_565 . ?
O14 P1 O14 119.6(4) 2_665 . ?
O14 P1 O14 119.6(4) 2_665 3_565 ?
O21 K1 O21 113.8(11) 5_565 . ?
O21 K1 O27 90.2(7) . . ?
O21 K1 O27 90.2(7) 5_565 . ?
O21 K1 O47 85.9(18) . . ?
O21 K1 O47 85.9(18) 5_565 . ?
O19 K1 O21 157.9(8) 5_565 5_565 ?
O19 K1 O21 83.3(7) . 5_565 ?
O19 K1 O21 83.3(7) 5_565 . ?
O19 K1 O21 157.9(8) . . ?
O19 K1 O19 77.1(10) . 5_565 ?
O19 K1 O27 75.3(8) . . ?
O19 K1 O27 75.3(8) 5_565 . ?
O19 K1 O47 110(2) 5_565 . ?
O19 K1 O47 110(2) . . ?
O27 K1 O47 173(3) . . ?
W1 O13 W1 95.2(11) 6_665 . ?
W1 O13 W4 93.7(9) . . ?
W1 O13 W4 93.7(9) 6_665 . ?
Sb1 O13 W1 114.4(9) . 6_665 ?
Sb1 O13 W1 114.4(9) . . ?
Sb1 O13 W4 136.8(15) . . ?
W1 O18 Y8 143.4(11) . . ?
W2 O22 W4 153.2(11) . . ?
W3 O46 W3 147.6(17) 6_665 . ?
W3 O21 K1 117.3(9) . . ?
W5 O6 Na1 135.4(12) . . ?
W1 O7 Na2 103.0(17) . . ?
W5 O7 W1 147.0(13) 6_665 . ?
W5 O7 Na2 109.9(17) 6_665 . ?
W1 O8 W1 117.7(14) 6_665 . ?
W2 O9 Na2 124.7(14) . 14_654 ?
W2 O10 W3 120.9(11) . . ?
W1 O11 Na2 98.9(15) 6_665 6_665 ?
W4 O11 W1 118.5(10) . 6_665 ?
W4 O11 Na2 114.9(14) . 6_665 ?
C1 O12 Y8 93(3) . . ?
W3 O4 K1 90.6(8) . . ?
W5 O4 W3 117.6(11) 6_665 . ?
W5 O4 K1 89.0(8) 6_665 . ?
W2 O1 W5 118.1(10) . 6_665 ?
W5 O19 Y8 141.9(11) 2_665 . ?
W5 O19 K1 119.7(11) 2_665 . ?
K1 O19 Y8 92.7(7) . . ?
W5 O20 W2 93.7(7) . 6_665 ?
Sb1 O20 W2 137.0(10) . 6_665 ?
Sb1 O20 W5 114.9(9) . . ?
W2 O17 W2 152(2) . 6_665 ?
O6 Na1 O6 92.7(13) . 4 ?
O6 Na1 O24 90.4(9) . 3_565 ?
O6 Na1 O24 90.4(9) 4 3_565 ?
O6 Na1 O25 81.4(10) 4 . ?
O6 Na1 O25 81.4(10) . . ?
O24 Na1 O25 168.0(15) 3_565 . ?
Na1 O24 Y8 135.1(17) 2_665 . ?
C1 O24 Y8 93(3) . . ?
C1 O24 Na1 132(3) . 2_665 ?
O12 C1 C2 124(4) . . ?
O24 C1 O12 122(4) . . ?
O24 C1 C2 114(4) . . ?
W6 O27 Y8 146(2) . . ?
W6 O27 K1 128.5(19) . . ?
Y8 O27 K1 85.8(11) . . ?
P1 O14 Y8 139(2) . . ?
O7 Na2 O11 53.2(10) . 6_665 ?
O9 Na2 O7 78.7(15) 9_565 . ?
O9 Na2 O11 113.2(17) 9_565 6_665 ?
O9 Na2 O29 148(3) 9_565 . ?
O3 Na2 O7 161(2) . . ?
O3 Na2 O9 120(2) . 9_565 ?
O3 Na2 O11 112(3) . 6_665 ?
O3 Na2 O29 50.9(15) . . ?
O29 Na2 O7 115(2) . . ?
O29 Na2 O11 97.1(19) . 6_665 ?
O31 Na2 O7 107(3) . . ?
O31 Na2 O9 105(3) . 9_565 ?
O31 Na2 O11 129(2) . 6_665 ?
O31 Na2 O3 72.7(18) . . ?
O31 Na2 O29 44.6(17) . . ?

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
Y8 O12 C1 O24 0.00(2) . . . . ?
Y8 O12 C1 C2 180.000(10) . . . . ?
Y8 O24 C1 O12 0.00(2) . . . . ?
Y8 O24 C1 C2 180.000(16) . . . . ?
K1 W5 O6 Na1 -70.4(17) 3_565 . . . ?
O13 W1 O18 Y8 -133(2) . . . . ?
O13 W4 O11 W1 -0.7(11) . . . 6_665 ?
O13 W4 O11 Na2 115.8(19) . . . 6_665 ?
O22 W2 O9 Na2 -116(2) . . . 14_654 ?
O22 W2 O10 W3 16(4) . . . . ?
O22 W2 O1 W5 -83.8(12) . . . 6_665 ?
O22 W4 O11 W1 -87.0(13) 6_665 . . 6_665 ?
O22 W4 O11 W1 -20(3) . . . 6_665 ?
O22 W4 O11 Na2 97(3) . . . 6_665 ?
O22 W4 O11 Na2 29.5(18) 6_665 . . 6_665 ?
O46 W3 O21 K1 170.5(13) . . . . ?
O5 W3 O21 K1 -88.5(13) . . . . ?
O7 W1 O18 Y8 -48(2) . . . . ?
O7 W5 O6 Na1 58.5(19) 6_665 . . . ?
O8 W1 O18 Y8 154(2) . . . . ?
O9 W2 O22 W4 -126(2) . . . . ?
O9 W2 O10 W3 -176.6(13) . . . . ?
O9 W2 O1 W5 173.8(12) . . . 6_665 ?
O10 W2 O22 W4 42(4) . . . . ?
O10 W2 O9 Na2 69(2) . . . 14_654 ?
O10 W2 O1 W5 75.1(13) . . . 6_665 ?
O10 W3 O21 K1 90(3) . . . . ?
O11 W1 O18 Y8 -122(3) 6_665 . . . ?
O11 W4 O11 W1 72.1(16) 6_665 . . 6_665 ?
O11 W4 O11 Na2 -171.5(15) 6_665 . . 6_665 ?
O4 W3 O21 K1 11.4(12) . . . . ?
O4 W5 O6 Na1 -128.7(17) 6_665 . . . ?
O15 W6 O27 Y8 180.000(11) . . . . ?
O15 W6 O27 K1 0.000(4) . . . . ?
O1 W2 O22 W4 131(2) . . . . ?
O1 W2 O9 Na2 -22(2) . . . 14_654 ?
O1 W2 O10 W3 -74.3(14) . . . . ?
O1 W5 O6 Na1 146.9(17) 6_665 . . . ?
O19 W5 O6 Na1 -36.1(19) 3_565 . . . ?
O20 W2 O22 W4 56(2) 6_665 . . . ?
O20 W2 O10 W3 0.1(11) 6_665 . . . ?
O20 W2 O1 W5 2.2(10) 6_665 . . 6_665 ?
O20 W5 O6 Na1 -180(2) . . . . ?
O17 W2 O22 W4 -30(2) . . . . ?
O17 W2 O9 Na2 157(2) . . . 14_654 ?
O17 W2 O10 W3 86.4(15) . . . . ?
O17 W2 O1 W5 -5(4) . . . 6_665 ?
Na1 O24 C1 O12 180.002(15) 2_665 . . . ?
Na1 O24 C1 C2 0.002(13) 2_665 . . . ?
O27 W6 O27 Y8 -70(2) 3_565 . . . ?
O27 W6 O27 Y8 70(2) 2_665 . . . ?
O27 W6 O27 K1 110(2) 3_565 . . . ?
O27 W6 O27 K1 -110(2) 2_665 . . . ?
O14 P1 O14 Y8 -96(3) 2_665 . . . ?
O14 P1 O14 Y8 96(3) 3_565 . . . ?
O2 W1 O18 Y8 54(2) . . . . ?
O33 W4 O11 W1 171.3(14) . . . 6_665 ?
O33 W4 O11 Na2 -72(2) . . . 6_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_elta2431_yb
_database_code_depnum_ccdc_archive 'CCDC 2167232'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna 
Austria
;
_audit_update_record             
;
2022-06-05 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_elta2431_yb         
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..     349.54 Check
RESPONSE: Sum formula based on elemental analyses and TGA.
;
_vrf_PLAT090_elta2431_yb         
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.20 Note
RESPONSE: Sufficient for crystal structure determination.
;
_vrf_PLAT306_elta2431_yb         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O25 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_2       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_3       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O2S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_4       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O6S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_5       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O28 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_6       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O29 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_7       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O30 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_8       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O31 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_9       
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O38 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_elta2431_yb         
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............       0.09 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
_vrf_PLAT601_elta2431_yb         
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        106 Ang**3
RESPONSE: Disorder close to heavy atoms.
;
# Added during the CSD deposition process: Sunday 05 June 2022 07:59 PM
# end Validation Reply Form

_audit_creation_date             2022-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
?
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 K3 Na21 O148 P Sb3 W28 Yb3, 28.5(O)'
_chemical_formula_sum            'C6 H80 K3 Na21 O147 P Sb3 W28 Yb3'
_chemical_formula_weight         9167.93
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      trigonal
_space_group_IT_number           160
_space_group_name_H-M_alt        'R 3 m'
_space_group_name_Hall           'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   30.5334(6)
_cell_length_b                   30.5334(6)
_cell_length_c                   14.4965(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11704.3(6)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    100211
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.91
_cell_measurement_theta_min      2.09
_shelx_estimated_absorpt_T_max   0.091
_shelx_estimated_absorpt_T_min   0.091
_exptl_absorpt_coefficient_mu    23.090
_exptl_absorpt_correction_T_max  0.0129
_exptl_absorpt_correction_T_min  0.0025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.902
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             12090
_exptl_crystal_recrystallization_method 
'evaporation from aqueous buffer solution'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1124
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            160304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.711
_diffrn_reflns_theta_max         24.711
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      '9595 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.993
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3713
_reflns_number_total             4704
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.918
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.336
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       0.000069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         4704
_refine_ls_number_restraints     1039
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0456
_refine_ls_restrained_S_all      0.883
_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)+(0.0857P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1134
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9568
 0.0432
2. Restrained distances
 C1-C2
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(O2S) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O35) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O33)
\\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Na1(0.5) O5S(0.5) O26(0.6) O4S(0.25) Na3(0.25) O32(0.25) O34(0.25)
 O33(0.25) O35(0.25) O37(0.25) O40(0.4)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.68737(5) 0.54279(5) 0.38141(12) 0.0370(4) Uani 1 1 d . U . . .
W2 W 0.62406(5) 0.48452(5) 0.16432(12) 0.0343(4) Uani 1 1 d . U . . .
W3 W 0.51834(3) 0.48166(3) 0.23810(17) 0.0382(6) Uani 1 2 d S TU P . .
W4 W 0.58264(5) 0.53889(5) 0.46028(13) 0.0387(5) Uani 1 1 d . U . . .
W5 W 0.63697(5) 0.48434(5) 0.58086(12) 0.0381(4) Uani 1 1 d . U . . .
W6 W 0.666667 0.333333 0.3865(3) 0.0361(9) Uani 1 6 d S TU P . .
Yb1 Yb 0.72866(3) 0.45732(7) 0.24369(18) 0.0351(6) Uani 1 2 d S TU P . .
Sb1 Sb 0.58498(5) 0.41502(5) 0.3727(3) 0.0298(8) Uani 1 2 d S TU P . .
K1 K 0.7350(2) 0.4699(4) 0.4774(8) 0.033(3) Uani 1 2 d S TU P . .
P1 P 0.666667 0.333333 0.151(2) 0.039(6) Uani 1 6 d S TU P . .
Na1 Na 0.6489(19) 0.6204(18) 0.165(4) 0.083(11) Uani 0.5 1 d . U P A 2
Na2 Na 0.8118(3) 0.6236(7) 0.2569(18) 0.049(5) Uani 1 2 d S TU P . .
O1 O 0.5177(7) 0.3889(8) 0.433(2) 0.039(6) Uani 1 1 d . U . . .
O2 O 0.5628(6) 0.4372(6) 0.267(3) 0.039(6) Uani 1 2 d S TU P . .
O3 O 0.6953(9) 0.5382(8) 0.510(2) 0.045(5) Uani 1 1 d . U . . .
O4 O 0.7017(7) 0.4931(8) 0.3650(19) 0.037(5) Uani 1 1 d . U . . .
O5 O 0.7425(9) 0.5953(9) 0.364(2) 0.050(6) Uani 1 1 d . U . . .
O5S O 0.652(3) 0.621(2) 0.225(6) 0.071(17) Uani 0.5 1 d . U P B 1
O6 O 0.6552(8) 0.5306(8) 0.267(2) 0.043(5) Uani 1 1 d . U . . .
O7 O 0.6496(9) 0.5784(8) 0.418(2) 0.044(5) Uani 1 1 d . U . . .
O8 O 0.6544(7) 0.4514(8) 0.1966(18) 0.035(5) Uani 1 1 d . U . . .
O9 O 0.6601(9) 0.5183(9) 0.078(2) 0.048(6) Uani 1 1 d . U . . .
O10 O 0.5710(5) 0.4290(5) 0.099(3) 0.040(6) Uani 1 2 d S TU P . .
O11 O 0.5761(11) 0.5129(11) 0.164(2) 0.053(6) Uani 1 1 d . U . A 2
O12 O 0.4872(7) 0.5128(7) 0.200(3) 0.063(8) Uani 1 2 d S TU P A .
O13 O 0.5610(9) 0.5272(8) 0.3428(18) 0.041(5) Uani 1 1 d . U . . .
O14 O 0.5200(6) 0.4800(6) 0.495(3) 0.042(7) Uani 1 2 d S TU P . .
O15 O 0.5706(9) 0.5839(9) 0.494(2) 0.049(6) Uani 1 1 d . U . . .
O16 O 0.6079(9) 0.5304(8) 0.5735(18) 0.037(5) Uani 1 1 d . U . . .
O17 O 0.5686(6) 0.4314(6) 0.603(3) 0.042(7) Uani 1 2 d S TU P . .
O18 O 0.6599(9) 0.4990(10) 0.690(2) 0.048(6) Uani 1 1 d . U . . .
O19 O 0.6535(9) 0.4383(8) 0.543(2) 0.048(6) Uani 1 1 d . U . . .
O20 O 0.666667 0.333333 0.503(6) 0.066(15) Uani 1 6 d S TU P . .
O21 O 0.6999(8) 0.3998(15) 0.365(3) 0.066(9) Uani 1 2 d S TU P . .
O22 O 0.6942(6) 0.3884(13) 0.142(3) 0.058(8) Uani 1 2 d S TU P . .
O23 O 0.7430(7) 0.4859(13) 0.081(3) 0.045(7) Uani 1 2 d S TU P I .
O24 O 0.7703(6) 0.5405(13) 0.191(3) 0.047(7) Uani 1 2 d S TU P I .
O25 O 0.8522(6) 0.7044(12) 0.375(4) 0.067(13) Uani 1 2 d S TU P C 2
O26 O 0.582(2) 0.661(2) 0.276(5) 0.081(15) Uani 0.6 1 d . U P A 1
C1 C 0.7864(10) 0.573(2) 0.044(5) 0.064(14) Uani 1 2 d DS TU P I .
C2 C 0.7647(9) 0.5295(18) 0.113(5) 0.045(9) Uani 1 2 d DS TU P . .
O4S O 0.7892(13) 0.578(3) 0.616(5) 0.038(16) Uani 0.5 2 d S TU P D 2
O1S O 0.7234(14) 0.6401(12) 0.590(3) 0.076(10) Uani 1 1 d . U . . .
O2S O 0.6367(10) 0.3633(10) 0.636(4) 0.095(6) Uani 1 2 d S TU P . .
Na3 Na 0.4611(18) 0.5389(18) 0.037(7) 0.134(14) Uani 0.5 2 d S TU P A 1
O6S O 0.7350(12) 0.6891(11) 0.377(3) 0.071(9) Uani 1 1 d . U . . .
O27 O 0.6160(10) 0.6774(11) 0.175(2) 0.058(6) Uani 1 1 d . U . . .
O28 O 0.4193(12) 0.5807(12) 0.129(5) 0.130(18) Uani 1 2 d S TU P . .
O29 O 0.5378(16) 0.6090(14) 0.114(3) 0.099(11) Uani 1 1 d . U . . .
O31 O 0.584(2) 0.539(2) -0.137(5) 0.18(2) Uani 1 1 d . U . . .
O32 O 0.532(3) 0.468(3) -0.062(10) 0.122(6) Uani 0.5 2 d S TU P E 2
O36 O 0.5221(11) 0.4779(11) 0.134(4) 0.094(12) Uani 1 2 d S TU P A 1
O30 O 0.6554(11) 0.6624(11) 0.334(3) 0.084(11) Uani 1 1 d . U . F 1
O34 O 0.6166(16) 0.3834(16) 0.063(7) 0.07(2) Uani 0.5 2 d S TU P G 1
O33 O 0.510(3) 0.490(3) -0.032(11) 0.126(3) Uani 0.5 2 d S TU P A 1
O35 O 0.623(2) 0.377(2) -0.003(9) 0.088(6) Uani 0.5 2 d S TU P H 2
O37 O 0.498(3) 0.502(3) -0.149(12) 0.15(2) Uani 0.5 2 d S TU P . .
O38 O 0.610(3) 0.471(3) -0.120(7) 0.26(4) Uani 1 1 d . U . . .
O39 O 0.871(3) 0.664(3) 0.361(6) 0.12(3) Uani 0.55(8) 1 d . U . I 1
O40 O 0.701(4) 0.608(3) -0.006(7) 0.09(3) Uani 0.4 1 d . U P J 2
O41 O 0.616(3) 0.6200(19) 0.069(3) 0.146(17) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 2.26(2) 4_665 ?
W1 O3 1.90(3) . ?
W1 O4 1.79(2) . ?
W1 O5 1.66(2) . ?
W1 O6 1.86(3) . ?
W1 O7 2.01(2) . ?
W2 O2 2.26(3) . ?
W2 O6 1.94(3) . ?
W2 O8 1.74(2) . ?
W2 O9 1.64(3) . ?
W2 O10 1.912(19) . ?
W2 O11 2.04(2) . ?
W3 O2 2.39(3) . ?
W3 O11 1.87(3) . ?
W3 O11 1.87(3) 4_665 ?
W3 O12 1.74(4) . ?
W3 O13 2.03(2) 4_665 ?
W3 O13 2.03(2) . ?
W3 O36 1.52(5) . ?
W4 O1 2.33(2) 4_665 ?
W4 O7 1.88(2) . ?
W4 O13 1.80(3) . ?
W4 O14 1.924(11) . ?
W4 O15 1.66(2) . ?
W4 O16 1.89(3) . ?
W5 O1 2.28(3) 4_665 ?
W5 O3 2.00(3) . ?
W5 O16 2.00(2) . ?
W5 O17 1.923(9) . ?
W5 O18 1.70(3) . ?
W5 O19 1.80(2) . ?
W6 O20 1.69(8) . ?
W6 O21 1.78(4) 3_665 ?
W6 O21 1.78(4) 2_655 ?
W6 O21 1.78(4) . ?
Yb1 O4 2.42(2) . ?
Yb1 O4 2.42(2) 5_655 ?
Yb1 O8 2.29(2) 5_655 ?
Yb1 O8 2.29(2) . ?
Yb1 O21 2.32(4) . ?
Yb1 O22 2.34(4) . ?
Yb1 O23 2.47(4) . ?
Yb1 O24 2.33(4) . ?
Sb1 O1 1.99(2) . ?
Sb1 O1 1.99(2) 4_665 ?
Sb1 O2 1.93(4) . ?
K1 O4 2.22(3) . ?
K1 O4 2.22(3) 5_655 ?
K1 O19 2.37(2) . ?
K1 O19 2.37(2) 5_655 ?
K1 O21 2.47(5) . ?
P1 O22 1.46(3) 3_665 ?
P1 O22 1.46(3) 2_655 ?
P1 O22 1.46(3) . ?
Na1 O11 2.90(6) . ?
Na1 O15 2.71(5) 14_654 ?
Na1 O27 2.41(6) . ?
Na1 O41 1.72(7) . ?
Na2 O5 2.41(3) . ?
Na2 O5 2.41(3) 5_655 ?
Na2 O14 2.59(4) 14_654 ?
Na2 O15 2.85(3) 18_554 ?
Na2 O15 2.85(3) 14_654 ?
Na2 O24 2.40(4) . ?
Na2 O39 2.20(8) . ?
Na2 O39 2.20(7) 5_655 ?
O5 O39 1.87(8) 5_655 ?
O12 Na3 2.74(10) . ?
O23 C2 1.24(6) . ?
O24 C2 1.17(7) . ?
O25 O25 0.00(11) 5_655 ?
O26 O27 1.72(7) . ?
C1 C1 0.00000(7) 5_655 ?
C1 C2 1.52(3) . ?
Na3 O28 2.59(12) . ?
Na3 O29 2.51(6) 4_665 ?
Na3 O29 2.51(6) . ?
Na3 O33 2.77(17) . ?
O33 O37 1.8(2) . ?

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
O3 W1 O1 74.4(10) . 4_665 ?
O3 W1 O7 84.8(11) . . ?
O4 W1 O1 86.5(9) . 4_665 ?
O4 W1 O3 88.5(11) . . ?
O4 W1 O6 92.3(11) . . ?
O4 W1 O7 160.2(10) . . ?
O5 W1 O1 166.5(12) . 4_665 ?
O5 W1 O3 96.7(12) . . ?
O5 W1 O4 103.7(11) . . ?
O5 W1 O6 103.6(12) . . ?
O5 W1 O7 95.6(11) . . ?
O6 W1 O1 84.5(10) . 4_665 ?
O6 W1 O3 158.8(10) . . ?
O6 W1 O7 87.4(11) . . ?
O7 W1 O1 73.7(8) . 4_665 ?
O6 W2 O2 84.6(10) . . ?
O6 W2 O11 83.6(10) . . ?
O8 W2 O2 87.9(11) . . ?
O8 W2 O6 90.2(10) . . ?
O8 W2 O10 94.6(11) . . ?
O8 W2 O11 161.7(11) . . ?
O9 W2 O2 169.5(12) . . ?
O9 W2 O6 101.4(12) . . ?
O9 W2 O8 100.6(11) . . ?
O9 W2 O10 100.6(14) . . ?
O9 W2 O11 97.5(11) . . ?
O10 W2 O2 72.3(12) . . ?
O10 W2 O6 156.2(12) . . ?
O10 W2 O11 84.6(12) . . ?
O11 W2 O2 74.4(12) . . ?
O11 W3 O2 74.4(10) . . ?
O11 W3 O2 74.4(10) 4_665 . ?
O11 W3 O11 93.4(17) . 4_665 ?
O11 W3 O13 157.8(10) 4_665 . ?
O11 W3 O13 87.8(11) . . ?
O12 W3 O2 171.5(18) . . ?
O12 W3 O11 100.0(13) . 4_665 ?
O12 W3 O11 100.0(13) . . ?
O12 W3 O13 101.6(13) . 4_665 ?
O12 W3 O13 101.6(13) . . ?
O13 W3 O2 84.7(9) . . ?
O13 W3 O2 84.7(9) 4_665 . ?
O13 W3 O13 83.1(14) . 4_665 ?
O36 W3 O2 92(2) . . ?
O36 W3 O11 51.8(12) . 4_665 ?
O36 W3 O12 79(3) . . ?
O36 W3 O13 138.2(7) . 4_665 ?
O36 W3 O13 138.2(7) . . ?
O7 W4 O1 74.4(9) . 4_665 ?
O7 W4 O14 159.6(12) . . ?
O7 W4 O16 89.0(11) . . ?
O13 W4 O1 85.9(10) . 4_665 ?
O13 W4 O7 89.6(11) . . ?
O13 W4 O14 88.0(14) . . ?
O13 W4 O16 158.8(9) . . ?
O14 W4 O1 85.3(11) . 4_665 ?
O15 W4 O1 169.7(11) . 4_665 ?
O15 W4 O7 100.6(10) . . ?
O15 W4 O13 103.3(13) . . ?
O15 W4 O14 99.7(13) . . ?
O15 W4 O16 97.8(12) . . ?
O16 W4 O1 73.4(10) . 4_665 ?
O16 W4 O14 86.0(13) . . ?
O3 W5 O1 72.2(9) . 4_665 ?
O3 W5 O16 85.5(9) . . ?
O16 W5 O1 72.6(9) . 4_665 ?
O17 W5 O1 85.2(12) . 4_665 ?
O17 W5 O3 157.3(14) . . ?
O17 W5 O16 85.6(11) . . ?
O18 W5 O1 167.9(10) . 4_665 ?
O18 W5 O3 100.3(12) . . ?
O18 W5 O16 97.7(11) . . ?
O18 W5 O17 101.6(14) . . ?
O18 W5 O19 104.6(12) . . ?
O19 W5 O1 85.3(11) . 4_665 ?
O19 W5 O3 90.2(10) . . ?
O19 W5 O16 157.7(12) . . ?
O19 W5 O17 90.3(12) . . ?
O20 W6 O21 100.1(15) . 2_655 ?
O20 W6 O21 100.1(15) . 3_665 ?
O20 W6 O21 100.1(15) . . ?
O21 W6 O21 117.0(9) 3_665 . ?
O21 W6 O21 117.0(9) 2_655 . ?
O21 W6 O21 117.0(9) 3_665 2_655 ?
O4 Yb1 O4 68.9(10) 5_655 . ?
O4 Yb1 O23 124.8(8) . . ?
O4 Yb1 O23 124.8(8) 5_655 . ?
O8 Yb1 O4 72.8(8) . . ?
O8 Yb1 O4 72.8(8) 5_655 5_655 ?
O8 Yb1 O4 141.5(8) 5_655 . ?
O8 Yb1 O4 141.5(8) . 5_655 ?
O8 Yb1 O8 144.3(13) 5_655 . ?
O8 Yb1 O21 100.4(6) . . ?
O8 Yb1 O21 100.4(6) 5_655 . ?
O8 Yb1 O22 76.1(6) . . ?
O8 Yb1 O22 76.1(6) 5_655 . ?
O8 Yb1 O23 74.7(6) . . ?
O8 Yb1 O23 74.7(6) 5_655 . ?
O8 Yb1 O24 88.0(6) 5_655 . ?
O8 Yb1 O24 88.0(6) . . ?
O21 Yb1 O4 73.0(11) . 5_655 ?
O21 Yb1 O4 73.0(11) . . ?
O21 Yb1 O22 88.0(16) . . ?
O21 Yb1 O23 156.9(15) . . ?
O21 Yb1 O24 150.2(16) . . ?
O22 Yb1 O4 139.5(7) . . ?
O22 Yb1 O4 139.5(7) . 5_655 ?
O22 Yb1 O23 69.0(13) . . ?
O22 Yb1 O24 121.9(15) . . ?
O24 Yb1 O4 82.5(11) . . ?
O24 Yb1 O4 82.5(11) . 5_655 ?
O24 Yb1 O23 52.9(14) . . ?
O1 Sb1 O1 91.3(12) 4_665 . ?
O2 Sb1 O1 90.9(10) . . ?
O2 Sb1 O1 90.9(10) . 4_665 ?
O4 K1 O4 76.4(13) . 5_655 ?
O4 K1 O19 156.2(11) . 5_655 ?
O4 K1 O19 82.5(9) 5_655 5_655 ?
O4 K1 O19 82.5(9) . . ?
O4 K1 O19 156.2(11) 5_655 . ?
O4 K1 O21 73.9(10) 5_655 . ?
O4 K1 O21 73.9(10) . . ?
O19 K1 O19 115.5(13) . 5_655 ?
O19 K1 O21 89.9(9) . . ?
O19 K1 O21 89.9(9) 5_655 . ?
O22 P1 O22 119.2(7) 3_665 . ?
O22 P1 O22 119.2(7) . 2_655 ?
O22 P1 O22 119.2(7) 3_665 2_655 ?
O15 Na1 O11 120.3(19) 14_654 . ?
O27 Na1 O11 117(2) . . ?
O27 Na1 O15 123(2) . 14_654 ?
O41 Na1 O11 83(3) . . ?
O41 Na1 O15 123(3) . 14_654 ?
O41 Na1 O27 66(2) . . ?
O5 Na2 O5 88.7(15) 5_655 . ?
O5 Na2 O14 127.4(9) 5_655 14_654 ?
O5 Na2 O14 127.4(9) . 14_654 ?
O5 Na2 O15 168.3(12) . 18_554 ?
O5 Na2 O15 168.3(12) 5_655 14_654 ?
O5 Na2 O15 79.8(8) . 14_654 ?
O5 Na2 O15 79.8(8) 5_655 18_554 ?
O14 Na2 O15 60.3(7) 14_654 18_554 ?
O14 Na2 O15 60.4(7) 14_654 14_654 ?
O15 Na2 O15 111.5(13) 14_654 18_554 ?
O24 Na2 O5 88.4(11) . 5_655 ?
O24 Na2 O5 88.4(11) . . ?
O24 Na2 O14 124.2(17) . 14_654 ?
O24 Na2 O15 93.2(10) . 18_554 ?
O24 Na2 O15 93.2(10) . 14_654 ?
O39 Na2 O5 48(2) . 5_655 ?
O39 Na2 O5 95(3) 5_655 5_655 ?
O39 Na2 O5 95(3) . . ?
O39 Na2 O5 48(2) 5_655 . ?
O39 Na2 O14 88(2) 5_655 14_654 ?
O39 Na2 O14 88(2) . 14_654 ?
O39 Na2 O15 76(3) . 18_554 ?
O39 Na2 O15 131(2) . 14_654 ?
O39 Na2 O15 76(3) 5_655 14_654 ?
O39 Na2 O15 131(2) 5_655 18_554 ?
O39 Na2 O24 136(2) 5_655 . ?
O39 Na2 O24 136(2) . . ?
O39 Na2 O39 66(5) . 5_655 ?
W1 O1 W4 93.7(7) 4_665 4_665 ?
W1 O1 W5 95.0(9) 4_665 4_665 ?
W5 O1 W4 94.1(10) 4_665 4_665 ?
Sb1 O1 W1 114.6(11) . 4_665 ?
Sb1 O1 W4 137.3(12) . 4_665 ?
Sb1 O1 W5 113.3(9) . 4_665 ?
W2 O2 W2 94.6(15) 4_665 . ?
W2 O2 W3 92.7(11) . . ?
W2 O2 W3 92.7(11) 4_665 . ?
Sb1 O2 W2 115.1(10) . 4_665 ?
Sb1 O2 W2 115.1(10) . . ?
Sb1 O2 W3 137.4(18) . . ?
W1 O3 W5 118.0(12) . . ?
W1 O4 Yb1 139.5(14) . . ?
W1 O4 K1 121.2(13) . . ?
K1 O4 Yb1 94.3(8) . . ?
W1 O5 Na2 136.8(16) . . ?
W1 O5 O39 161(3) . 5_655 ?
O39 O5 Na2 60(3) 5_655 . ?
W1 O6 W2 147.7(13) . . ?
W4 O7 W1 118.1(11) . . ?
W2 O8 Yb1 145.9(11) . . ?
W2 O10 W2 120(2) 4_665 . ?
W2 O11 Na1 100.0(15) . . ?
W3 O11 W2 118.5(14) . . ?
W3 O11 Na1 124.7(15) . . ?
W3 O12 Na3 139(3) . . ?
W4 O13 W3 153.0(14) . . ?
W4 O14 W4 149(2) 4_665 . ?
W4 O14 Na2 100.5(10) . 9_565 ?
W4 O14 Na2 100.5(10) 4_665 9_565 ?
W4 O15 Na1 125.8(16) . 9_565 ?
W4 O15 Na2 98.3(10) . 9_565 ?
Na1 O15 Na2 133.0(15) 9_565 9_565 ?
W4 O16 W5 119.9(12) . . ?
W5 O17 W5 148.8(19) 4_665 . ?
W5 O19 K1 116.8(11) . . ?
W6 O21 Yb1 141(3) . . ?
W6 O21 K1 129(2) . . ?
Yb1 O21 K1 90.4(14) . . ?
P1 O22 Yb1 136(3) . . ?
C2 O23 Yb1 86(3) . . ?
Yb1 O24 Na2 137(2) . . ?
C2 O24 Yb1 95(3) . . ?
C2 O24 Na2 128(4) . . ?
C1 C1 C2 90(10) 5_655 . ?
O23 C2 C1 117(6) . . ?
O23 C2 C1 117(6) . 5_655 ?
O24 C2 O23 126(5) . . ?
O24 C2 C1 116(5) . 5_655 ?
O24 C2 C1 116(5) . . ?
C1 C2 C1 0(4) 5_655 . ?
O28 Na3 O12 89(3) . . ?
O28 Na3 O29 80(3) . 4_665 ?
O28 Na3 O29 80(3) . . ?
O28 Na3 O33 170(5) . . ?
O29 Na3 O12 65(2) 4_665 . ?
O29 Na3 O12 65(2) . . ?
O29 Na3 O29 126(4) . 4_665 ?
O29 Na3 O33 96(3) . . ?
O29 Na3 O33 96(3) 4_665 . ?
O33 Na3 O12 81(4) . . ?
O37 O33 Na3 90(8) . . ?
O5 O39 Na2 72(3) 5_655 . ?

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
Yb1 O23 C2 O24 0.00(3) . . . . ?
Yb1 O23 C2 C1 180.000(8) . . . 5_655 ?
Yb1 O23 C2 C1 180.000(8) . . . . ?
Yb1 O24 C2 O23 0.00(3) . . . . ?
Yb1 O24 C2 C1 180.000(11) . . . . ?
Yb1 O24 C2 C1 180.000(11) . . . 5_655 ?
Na2 O24 C2 O23 180.00(2) . . . . ?
Na2 O24 C2 C1 0.000(13) . . . . ?
Na2 O24 C2 C1 0.000(13) . . . 5_655 ?
O1 W1 O4 Yb1 123.9(16) 4_665 . . . ?
O1 W1 O4 K1 -88.4(13) 4_665 . . . ?
O1 W1 O5 Na2 -180(70) 4_665 . . . ?
O1 W1 O5 O39 -29(14) 4_665 . . 5_655 ?
O1 W1 O6 W2 -69(2) 4_665 . . . ?
O1 W4 O7 W1 2.4(13) 4_665 . . . ?
O1 W4 O13 W3 61(3) 4_665 . . . ?
O1 W4 O15 Na1 54(7) 4_665 . . 9_565 ?
O1 W4 O15 Na2 -109(6) 4_665 . . 9_565 ?
O1 W4 O16 W5 0.3(11) 4_665 . . . ?
O1 W5 O19 K1 86.8(14) 4_665 . . . ?
O2 W2 O8 Yb1 -130(3) . . . . ?
O2 W3 O11 W2 2.2(13) . . . . ?
O2 W3 O11 Na1 -126(2) . . . . ?
O3 W1 O4 Yb1 -161.7(16) . . . . ?
O3 W1 O4 K1 -14.0(13) . . . . ?
O3 W1 O5 Na2 132(2) . . . . ?
O3 W1 O5 O39 -77(11) . . . 5_655 ?
O3 W1 O6 W2 -75(4) . . . . ?
O3 W5 O19 K1 14.6(15) . . . . ?
O4 W1 O5 Na2 42(2) . . . . ?
O4 W1 O5 O39 -167(11) . . . 5_655 ?
O4 W1 O6 W2 17(2) . . . . ?
O5 W1 O4 Yb1 -65.1(18) . . . . ?
O5 W1 O4 K1 82.6(15) . . . . ?
O5 W1 O6 W2 122(2) . . . . ?
O6 W1 O4 Yb1 39.5(16) . . . . ?
O6 W1 O4 K1 -172.8(12) . . . . ?
O6 W1 O5 Na2 -54(2) . . . . ?
O6 W1 O5 O39 97(11) . . . 5_655 ?
O6 W2 O8 Yb1 -45(2) . . . . ?
O7 W1 O4 Yb1 128(3) . . . . ?
O7 W1 O4 K1 -84(3) . . . . ?
O7 W1 O5 Na2 -143(2) . . . . ?
O7 W1 O5 O39 8(11) . . . 5_655 ?
O7 W1 O6 W2 -143(2) . . . . ?
O7 W4 O13 W3 135(3) . . . . ?
O7 W4 O15 Na1 -6(2) . . . 9_565 ?
O7 W4 O15 Na2 -168.5(11) . . . 9_565 ?
O7 W4 O16 W5 -73.6(14) . . . . ?
O9 W2 O8 Yb1 57(3) . . . . ?
O10 W2 O8 Yb1 158(3) . . . . ?
O11 W2 O8 Yb1 -115(3) . . . . ?
O11 W3 O11 W2 -70.6(19) 4_665 . . . ?
O11 W3 O11 Na1 161.4(14) 4_665 . . . ?
O12 W3 O11 W2 -171.3(17) . . . . ?
O12 W3 O11 Na1 61(2) . . . . ?
O13 W3 O11 W2 22(4) 4_665 . . . ?
O13 W3 O11 W2 87.3(16) . . . . ?
O13 W3 O11 Na1 -106(3) 4_665 . . . ?
O13 W3 O11 Na1 -40.8(19) . . . . ?
O13 W3 O12 Na3 137.4(7) . . . . ?
O13 W3 O12 Na3 -137.4(7) 4_665 . . . ?
O13 W4 O7 W1 -83.4(15) . . . . ?
O13 W4 O15 Na1 -98(2) . . . 9_565 ?
O13 W4 O15 Na2 99.4(12) . . . 9_565 ?
O13 W4 O16 W5 13(4) . . . . ?
O14 W4 O7 W1 0(5) . . . . ?
O14 W4 O13 W3 -25(3) . . . . ?
O14 W4 O15 Na1 172(2) . . . 9_565 ?
O14 W4 O15 Na2 9.1(16) . . . 9_565 ?
O14 W4 O16 W5 86.6(15) . . . . ?
O15 W4 O7 W1 173.2(16) . . . . ?
O15 W4 O13 W3 -124(3) . . . . ?
O15 W4 O16 W5 -174.2(13) . . . . ?
O16 W4 O7 W1 75.5(15) . . . . ?
O16 W4 O13 W3 49(5) . . . . ?
O16 W4 O15 Na1 85(2) . . . 9_565 ?
O16 W4 O15 Na2 -78.1(11) . . . 9_565 ?
O16 W5 O19 K1 93(3) . . . . ?
O17 W5 O19 K1 171.9(17) . . . . ?
O18 W5 O19 K1 -86.1(17) . . . . ?
O20 W6 O21 Yb1 180.000(11) . . . . ?
O20 W6 O21 K1 0.000(6) . . . . ?
O21 W6 O21 Yb1 -73(2) 2_655 . . . ?
O21 W6 O21 Yb1 73(2) 3_665 . . . ?
O21 W6 O21 K1 107(2) 2_655 . . . ?
O21 W6 O21 K1 -107(2) 3_665 . . . ?
O22 P1 O22 Yb1 99(4) 2_655 . . . ?
O22 P1 O22 Yb1 -99(4) 3_665 . . . ?
C1 C1 C2 O23 -90(100) 5_655 . . . ?
C1 C1 C2 O24 90(100) 5_655 . . . ?
O36 W3 O12 Na3 0.000(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9568
2 0.0432

