#------------------------------------------------------------------------------
#$Date: 2022-06-14 00:54:47 +0300 (Tue, 14 Jun 2022) $
#$Revision: 276004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/02/7130222.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7130222
loop_
_publ_author_name
'Tanuhadi, Elias'
'Rompel, Annette'
_publ_section_title
;
 Trisubstituted 4f -- and 4d Tungstoantimonates as artificial
 Phosphoesterases for Nerve Agent Degradation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02223K
_journal_year                    2022
_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
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_audit_creation_date             2022-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-06-05 deposited with the CCDC.	2022-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   30.6714(12)
_cell_length_b                   30.6714(12)
_cell_length_c                   14.4221(8)
_cell_measurement_reflns_used    39335
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.08
_cell_volume                     11749.7(9)
_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)'
_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_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_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_voltage           60
_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_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
_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_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_restrained_S_all      0.961
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0426
_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
_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_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02223k1.cif
_cod_data_source_block           elta2431_gd
_cod_original_cell_volume        11749.7(11)
_cod_original_sg_symbol_H-M      'R 3 m'
_cod_database_code               7130222
_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.
;
_shelx_estimated_absorpt_t_max   0.212
_shelx_estimated_absorpt_t_min   0.133
_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)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 . .
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'
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_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_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 . . . ?
