# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_compound1
_database_code_depnum_ccdc_archive 'CCDC 2120444'
loop_
_audit_author_name
_audit_author_address
'Oscar Castillo'
;University of the Basque Country
Spain
;
_audit_update_record             
;
2021-11-05 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7

_chemical_name_systematic        
'octa(aqua)octa(mu-benzoato)tetra(mu3-hydroxido)tetra(mu3-oxido)hexazirconium(IV) quadraginta(oxido)dodecawolframate(VI)silicate-ethanol (1/11)'
_chemical_formula_moiety         'C56 H60 O32 Zr6, O40 Si W12, 11 (C2 H6 O)'
_chemical_formula_sum            'C78 H126 O83 Si W12 Zr6'
_chemical_formula_iupac          
'[Zr6(C7H5O2)8(mu3-OH)4(mu3-O)4(H2O)8][SiW12O40].11(C2H6O)'
_chemical_formula_weight         5173.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6248(4)
_cell_length_b                   15.4043(4)
_cell_length_c                   30.7774(8)
_cell_angle_alpha                89.831(2)
_cell_angle_beta                 79.266(2)
_cell_angle_gamma                66.903(2)
_cell_volume                     6247.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(1)
_cell_measurement_reflns_used    46596
_cell_measurement_theta_min      1.544
_cell_measurement_theta_max      27.461
_cell_measurement_wavelength     0.71073


_cell_special_details            
;

;

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.059
_exptl_crystal_density_diffrn    2.750
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_F_000             4800
_exptl_absorpt_coefficient_mu    11.588

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.0296
1 0 0 0.0296
0 0 1 0.0430
0 0 -1 0.0407
0 1 2 0.0995
0 -1 -2 0.1018
0 1 -1 0.0915
0 -1 1 0.0884
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 -0.0000 0.0001 -0.0409 0.0349 -0.0020
1.0001 0.0000 -0.0001 0.0409 -0.0349 0.0020
-0.0000 0.0000 0.9999 -0.0185 -0.0142 0.0028
0.0000 -0.0000 -0.9999 0.0185 0.0142 -0.0028
-0.0000 1.0001 1.9997 -0.0496 -0.0097 0.0505
0.0000 -1.0001 -1.9997 0.0496 0.0097 -0.0505
-0.0000 1.0000 -1.0000 0.0060 0.0330 0.0420
0.0000 -1.0000 1.0000 -0.0060 -0.0330 -0.0420

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.253
_exptl_absorpt_correction_T_max  0.740

_diffrn_ambient_temperature      150.0(1)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2439
_diffrn_reflns_number            46596
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.544
_diffrn_reflns_theta_max         27.461
_reflns_number_total             24881
_reflns_number_gt                21972
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_structure_solution    'Sir92 (Altomare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'


_refine_special_details          
;Refinement of F² against ALL reflections. The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The solvent molecules were too disordered to be modelled. Therefore their 
 contribution to the structure factors was removed through the SQUEEZE 
 procedure as implemented in PLATON.
 To modelize the disorder of the theobrominate anion, soft restraints were
 imposed to ensure that the bond distances remain the same for both
 positions in wich the theobrominate anion was disordered.,SQUEEZE
;

# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 374 123 ' '
2 -0.988 1.500 0.500 1522 447 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+142.6315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24881
_refine_ls_number_parameters     1351
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1026
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 1.2318(4) 0.0447(6) 0.4770(2) 0.0137(6) Uani 0.5 1 d . . P A -1
W2 W 1.12859(18) 0.0159(3) 0.39226(11) 0.0183(5) Uani 0.5 1 d . . P A -1
W3 W 0.96628(11) 0.23445(12) 0.46860(6) 0.0178(3) Uani 0.5 1 d . . P A -1
W4 W 0.86877(13) 0.21479(11) 0.57354(6) 0.0180(3) Uani 0.5 1 d . . P A -1
W5 W 1.1137(9) 0.0238(6) 0.5861(3) 0.0187(10) Uani 0.5 1 d . . P A -1
W6 W 1.2466(3) -0.19352(16) 0.50759(14) 0.0173(5) Uani 0.5 1 d . . P A -1
W7 W 1.10047(13) -0.18760(11) 0.41988(6) 0.0171(3) Uani 0.5 1 d . . P A -1
W8 W 0.8821(8) -0.0086(5) 0.4089(3) 0.0148(7) Uani 0.5 1 d . . P A -1
W9 W 0.7726(3) 0.16535(17) 0.48970(14) 0.0200(5) Uani 0.5 1 d . . P A -1
W10 W 0.90228(18) -0.0218(3) 0.61064(11) 0.0176(5) Uani 0.5 1 d . . P A -1
W11 W 0.99303(11) -0.21083(12) 0.53641(6) 0.0181(3) Uani 0.5 1 d . . P A -1
W12 W 0.7894(4) -0.0503(6) 0.5165(2) 0.0151(7) Uani 0.5 1 d . . P A -1
Si1 Si 1.0106(7) -0.0089(6) 0.5004(3) 0.0127(13) Uiso 0.5 1 d . . P A -1
O1S O 0.9065(12) 0.0133(10) 0.4841(5) 0.019(3) Uiso 0.5 1 d . . P A -1
O2S O 1.0797(11) -0.1229(10) 0.4933(5) 0.017(3) Uiso 0.5 1 d . . P A -1
O3S O 1.0725(10) 0.0453(9) 0.4690(4) 0.012(3) Uiso 0.5 1 d . . P A -1
O4S O 0.9900(10) 0.0291(9) 0.5522(4) 0.010(3) Uiso 0.5 1 d . . P A -1
O1 O 1.3437(14) 0.0561(13) 0.4763(6) 0.025(4) Uiso 0.5 1 d . . P A -1
O2 O 1.1535(13) 0.0527(13) 0.3411(5) 0.018(4) Uiso 0.5 1 d . . P A -1
O3 O 0.9919(18) 0.3247(16) 0.4477(8) 0.015(6) Uiso 0.5 1 d . . P A -1
O4 O 0.838(2) 0.2975(19) 0.6089(9) 0.024(7) Uiso 0.5 1 d . . P A -1
O5 O 1.1401(14) 0.0415(12) 0.6357(5) 0.022(4) Uiso 0.5 1 d . . P A -1
O6 O 1.3586(14) -0.2605(12) 0.5186(6) 0.022(4) Uiso 0.5 1 d . . P A -1
O7 O 1.174(2) -0.294(2) 0.3830(10) 0.035(9) Uiso 0.5 1 d . . P A -1
O8 O 0.8030(13) -0.0095(11) 0.3731(5) 0.018(3) Uiso 0.5 1 d . . P A -1
O9 O 0.6672(16) 0.2665(14) 0.4906(7) 0.032(5) Uiso 0.5 1 d . . P A -1
O10 O 0.8253(14) -0.0116(14) 0.6644(6) 0.026(4) Uiso 0.5 1 d . . P A -1
O11 O 1.0297(19) -0.3312(18) 0.5469(8) 0.023(7) Uiso 0.5 1 d . . P A -1
O12 O 0.6901(14) -0.0845(12) 0.5339(6) 0.023(4) Uiso 0.5 1 d . . P A -1
O19 O 1.1785(16) 0.0582(15) 0.5391(7) 0.023(6) Uiso 0.5 1 d . . P A -1
O20 O 1.2671(13) -0.0907(12) 0.4820(6) 0.013(4) Uiso 0.5 1 d . . P A -1
O21 O 1.2390(12) 0.0180(10) 0.4150(5) 0.017(3) Uiso 0.5 1 d . . P A -1
O22 O 1.0971(12) 0.1633(10) 0.4840(5) 0.015(3) Uiso 0.5 1 d . . P A -1
O23 O 1.0165(13) 0.1441(11) 0.4178(5) 0.022(4) Uiso 0.5 1 d . . P A -1
O24 O 0.8298(11) 0.2659(10) 0.4635(5) 0.016(3) Uiso 0.5 1 d . . P A -1
O25 O 0.7493(12) 0.2497(11) 0.5479(5) 0.020(3) Uiso 0.5 1 d . . P A -1
O26 O 0.7096(15) 0.0821(13) 0.5130(6) 0.020(5) Uiso 0.5 1 d . . P A -1
O27 O 0.8030(15) -0.0641(14) 0.4546(7) 0.019(5) Uiso 0.5 1 d . . P A -1
O28 O 0.8546(12) -0.1738(10) 0.5266(5) 0.017(3) Uiso 0.5 1 d . . P A -1
O29 O 0.8140(12) -0.0171(10) 0.5729(5) 0.014(3) Uiso 0.5 1 d . . P A -1
O30 O 0.8477(12) 0.1137(11) 0.6200(6) 0.021(4) Uiso 0.5 1 d . . P A -1
O31 O 0.9373(13) -0.1540(11) 0.5945(5) 0.019(3) Uiso 0.5 1 d . . P A -1
O32 O 1.0244(12) -0.0263(11) 0.6278(5) 0.020(3) Uiso 0.5 1 d . . P A -1
O33 O 1.0017(12) 0.1394(10) 0.5823(5) 0.017(3) Uiso 0.5 1 d . . P A -1
O34 O 1.1888(14) -0.1122(13) 0.5622(6) 0.019(5) Uiso 0.5 1 d . . P A -1
O35 O 1.1931(11) -0.1855(10) 0.4546(5) 0.014(3) Uiso 0.5 1 d . . P A -1
O36 O 1.0311(11) -0.2149(10) 0.4722(5) 0.017(3) Uiso 0.5 1 d . . P A -1
O37 O 1.1635(11) -0.1107(10) 0.4018(5) 0.016(3) Uiso 0.5 1 d . . P A -1
O38 O 0.9812(12) -0.1417(10) 0.3965(5) 0.018(3) Uiso 0.5 1 d . . P A -1
O39 O 0.9189(12) 0.2812(11) 0.5298(5) 0.019(3) Uiso 0.5 1 d . . P A -1
O40 O 0.9959(12) 0.0193(10) 0.3949(5) 0.018(3) Uiso 0.5 1 d . . P A -1
O41 O 0.7919(14) 0.1025(13) 0.4309(6) 0.019(5) Uiso 0.5 1 d . . P A -1
O42 O 1.1176(12) -0.2020(11) 0.5371(5) 0.022(4) Uiso 0.5 1 d . . P A -1
W13 W 0.97187(4) -0.05858(3) 0.89455(2) 0.02228(11) Uani 1 1 d . . . . .
W14 W 0.76035(4) 0.10507(4) 0.96928(2) 0.02403(11) Uani 1 1 d . . . . .
W15 W 1.12300(4) 0.06841(3) 0.90427(2) 0.02320(11) Uani 1 1 d . . . . .
W16 W 0.90735(4) 0.23900(3) 0.97517(2) 0.02266(11) Uani 1 1 d . . . . .
W17 W 1.14259(4) 0.13672(3) 1.01038(2) 0.02066(11) Uani 1 1 d . . . . .
W18 W 0.79196(4) 0.17266(4) 1.07319(2) 0.02647(12) Uani 1 1 d . . . . .
Si2 Si 1.000000 0.000000 1.000000 0.012 Uiso 0.5 1 d . . P B -1
O5S O 0.9427(11) 0.0302(10) 1.0517(5) 0.014(3) Uiso 0.5 1 d . . P B -1
O6S O 0.9248(12) -0.0188(11) 0.9723(5) 0.021(3) Uiso 0.5 1 d . . P B -1
O7S O 1.0318(11) 0.0838(10) 0.9797(5) 0.015(3) Uiso 0.5 1 d . . P B -1
O8S O 1.1012(11) -0.0979(10) 0.9971(5) 0.015(3) Uiso 0.5 1 d . . P B -1
O13 O 0.9570(8) -0.0863(6) 0.8444(3) 0.038(2) Uani 1 1 d . . . . .
O14 O 0.6475(7) 0.1568(7) 0.9543(3) 0.043(3) Uani 1 1 d . . . . .
O15 O 1.1742(7) 0.1050(8) 0.8588(3) 0.045(3) Uani 1 1 d . . . . .
O16 O 0.8677(8) 0.3534(6) 0.9640(3) 0.039(2) Uani 1 1 d . . . . .
O17 O 1.2079(8) 0.2031(7) 1.0170(4) 0.050(3) Uani 1 1 d . . . . .
O18 O 0.6933(7) 0.2545(6) 1.1069(3) 0.036(2) Uani 1 1 d . . . . .
O43 O 1.1010(8) -0.1557(7) 0.8969(5) 0.068(4) Uani 1 1 d . . . . .
O44 O 0.9159(10) -0.1360(7) 0.9294(4) 0.072(4) Uani 1 1 d . . . . .
O45 O 0.7602(9) -0.0116(6) 0.9855(4) 0.065(4) Uani 1 1 d . . . . .
O46 O 0.8479(9) 0.0445(7) 0.9152(4) 0.061(3) Uani 1 1 d . U . . .
O47 O 0.7269(11) 0.1512(10) 1.0294(3) 0.073(4) Uani 1 1 d . . . . .
O48 O 0.8130(9) 0.2024(9) 0.9565(3) 0.056(3) Uani 1 1 d . U . . .
O49 O 0.8376(11) 0.2508(10) 1.0349(3) 0.073(4) Uani 1 1 d . . . . .
O50 O 1.0202(8) 0.2298(10) 1.0014(4) 0.076(5) Uani 1 1 d . . . . .
O51 O 1.0014(8) 0.1806(9) 0.9230(4) 0.075(5) Uani 1 1 d . . . . .
O52 O 1.1792(9) 0.1035(9) 0.9474(4) 0.069(4) Uani 1 1 d . . . . .
O53 O 1.2125(8) -0.0587(7) 0.9036(5) 0.069(4) Uani 1 1 d . . . . .
O54 O 1.0359(9) 0.0244(7) 0.8800(5) 0.079(5) Uani 1 1 d . . . . .
Zr1 Zr 1.22459(8) 0.40993(7) 0.22769(3) 0.0136(2) Uani 1 1 d . . . . .
Zr2 Zr 1.05053(8) 0.32566(7) 0.19920(3) 0.0138(2) Uani 1 1 d . . . . .
Zr3 Zr 1.03531(8) 0.55389(7) 0.17231(3) 0.0140(2) Uani 1 1 d . . . . .
Zr4 Zr 1.03860(8) 0.38595(7) 0.31148(3) 0.0150(2) Uani 1 1 d . . . . .
Zr5 Zr 1.02174(8) 0.61423(7) 0.28461(3) 0.0152(2) Uani 1 1 d . . . . .
Zr6 Zr 0.84941(8) 0.52693(7) 0.25535(3) 0.0142(2) Uani 1 1 d . . . . .
O1O O 1.1231(5) 0.3486(5) 0.2467(2) 0.0134(15) Uani 1 1 d . . . . .
O2O O 1.1083(5) 0.5396(5) 0.2249(2) 0.0159(16) Uani 1 1 d . . . . .
O3O O 0.9526(5) 0.5193(5) 0.2948(2) 0.0163(16) Uani 1 1 d . . . . .
O4O O 0.9627(5) 0.4687(5) 0.1991(2) 0.0129(15) Uani 1 1 d . . . . .
O1H O 1.1433(6) 0.4046(5) 0.1671(2) 0.0159(16) Uani 1 1 d . . . . .
H1H H 1.187426 0.378234 0.138070 0.019 Uiso 1 1 d . U . . .
O2H O 1.1294(6) 0.4736(5) 0.3016(3) 0.0177(16) Uani 1 1 d . . . . .
H2H H 1.168017 0.474242 0.324259 0.021 Uiso 1 1 d . U . . .
O3H O 0.9461(5) 0.3671(5) 0.2657(2) 0.0129(15) Uani 1 1 d . . . . .
H3H H 0.907871 0.327928 0.275292 0.016 Uiso 1 1 d . U . . .
O4H O 0.9274(6) 0.6338(5) 0.2331(2) 0.0161(16) Uani 1 1 d . . . . .
H4H H 0.881377 0.698884 0.229992 0.019 Uiso 1 1 d . U . . .
C11 C 1.3776(9) 0.1450(8) 0.1325(4) 0.019(2) Uani 1 1 d . . . . .
C12 C 1.3523(10) 0.0885(9) 0.1058(4) 0.028(3) Uani 1 1 d . . . . .
H12 H 1.285969 0.092867 0.110392 0.034 Uiso 1 1 calc R U . . .
C13 C 1.4258(11) 0.0259(10) 0.0725(5) 0.042(4) Uani 1 1 d . . . . .
H13 H 1.409686 -0.012941 0.054929 0.050 Uiso 1 1 calc R U . . .
C14 C 1.5237(12) 0.0220(10) 0.0657(5) 0.045(4) Uani 1 1 d . . . . .
H14 H 1.572792 -0.017199 0.042427 0.054 Uiso 1 1 calc R U . . .
C15 C 1.5499(11) 0.0771(10) 0.0940(5) 0.039(3) Uani 1 1 d . . . . .
H15 H 1.616560 0.071311 0.090843 0.047 Uiso 1 1 calc R U . . .
C16 C 1.4732(10) 0.1403(9) 0.1267(4) 0.031(3) Uani 1 1 d . . . . .
H16 H 1.488139 0.179389 0.144655 0.037 Uiso 1 1 calc R U . . .
C17 C 1.2930(9) 0.2171(8) 0.1665(4) 0.022(3) Uani 1 1 d . . . . .
O171 O 1.3162(6) 0.2732(5) 0.1881(3) 0.0203(17) Uani 1 1 d . . . . .
O172 O 1.2042(6) 0.2179(5) 0.1712(3) 0.0179(17) Uani 1 1 d . . . . .
C21 C 1.3610(9) 0.5174(8) 0.1091(4) 0.024(3) Uani 1 1 d . . . . .
C22 C 1.4632(10) 0.4557(9) 0.1073(4) 0.028(3) Uani 1 1 d . . . . .
H22 H 1.478732 0.407323 0.126285 0.034 Uiso 1 1 calc R U . . .
C23 C 1.5402(10) 0.4668(10) 0.0773(4) 0.034(3) Uani 1 1 d . . . . .
H23 H 1.607330 0.425894 0.076154 0.041 Uiso 1 1 calc R U . . .
C24 C 1.5172(10) 0.5384(9) 0.0493(5) 0.035(3) Uani 1 1 d . . . . .
H24 H 1.569517 0.545875 0.029589 0.042 Uiso 1 1 calc R U . . .
C25 C 1.4179(9) 0.5997(9) 0.0498(4) 0.028(3) Uani 1 1 d . . . . .
H25 H 1.402977 0.647649 0.030481 0.034 Uiso 1 1 calc R U . . .
C26 C 1.3403(10) 0.5873(9) 0.0804(4) 0.028(3) Uani 1 1 d . . . . .
H26 H 1.273122 0.627695 0.081087 0.034 Uiso 1 1 calc R U . . .
C27 C 1.2785(8) 0.5046(8) 0.1417(4) 0.018(2) Uani 1 1 d . . . . .
O271 O 1.3057(6) 0.4460(5) 0.1704(2) 0.0197(17) Uani 1 1 d . . . . .
O272 O 1.1886(6) 0.5509(5) 0.1377(2) 0.0189(17) Uani 1 1 d . . . . .
C31 C 1.3658(9) 0.1936(8) 0.3184(4) 0.025(3) Uani 1 1 d . . . . .
C32 C 1.4674(9) 0.1864(8) 0.3052(5) 0.029(3) Uani 1 1 d . . . . .
H32 H 1.481254 0.230956 0.287872 0.035 Uiso 1 1 calc R U . . .
C33 C 1.5455(10) 0.1124(10) 0.3186(5) 0.039(4) Uani 1 1 d . . . . .
H33 H 1.611534 0.108744 0.310992 0.046 Uiso 1 1 calc R U . . .
C34 C 1.5258(11) 0.0438(11) 0.3431(5) 0.049(4) Uani 1 1 d . . . . .
H34 H 1.578557 -0.007422 0.350798 0.059 Uiso 1 1 calc R U . . .
C35 C 1.4249(11) 0.0527(9) 0.3561(4) 0.037(3) Uani 1 1 d . . . . .
H35 H 1.410866 0.008076 0.373308 0.044 Uiso 1 1 calc R U . . .
C36 C 1.3471(10) 0.1261(9) 0.3437(4) 0.034(3) Uani 1 1 d . . . . .
H36 H 1.280901 0.130604 0.352381 0.040 Uiso 1 1 calc R U . . .
C37 C 1.2829(9) 0.2716(8) 0.3034(4) 0.021(3) Uani 1 1 d . . . . .
O371 O 1.3075(6) 0.3193(5) 0.2732(2) 0.0200(17) Uani 1 1 d . . . . .
O372 O 1.1925(6) 0.2866(5) 0.3215(3) 0.0193(17) Uani 1 1 d . . . . .
C41 C 1.3311(9) 0.6245(9) 0.2770(4) 0.025(3) Uani 1 1 d . . . . .
C42 C 1.2977(11) 0.7177(10) 0.2937(4) 0.035(3) Uani 1 1 d . . . . .
H42 H 1.228550 0.754043 0.302720 0.042 Uiso 1 1 calc R U . . .
C43 C 1.3677(12) 0.7568(11) 0.2968(5) 0.043(4) Uani 1 1 d . . . . .
H43 H 1.344077 0.819337 0.308124 0.052 Uiso 1 1 calc R U . . .
C44 C 1.4680(11) 0.7072(11) 0.2840(5) 0.043(4) Uani 1 1 d . U . . .
H44 H 1.512813 0.735931 0.285227 0.051 Uiso 1 1 calc R U . . .
C45 C 1.5052(11) 0.6107(11) 0.2685(6) 0.049(4) Uani 1 1 d . . . . .
H45 H 1.574615 0.574435 0.260789 0.059 Uiso 1 1 calc R U . . .
C46 C 1.4347(11) 0.5709(11) 0.2649(6) 0.045(4) Uani 1 1 d . . . . .
H46 H 1.457901 0.507945 0.254314 0.054 Uiso 1 1 calc R U . . .
C47 C 1.2576(10) 0.5832(9) 0.2717(4) 0.025(3) Uani 1 1 d . . . . .
O471 O 1.2940(6) 0.4976(5) 0.2542(3) 0.0198(17) Uani 1 1 d . . . . .
O472 O 1.1655(6) 0.6323(6) 0.2839(3) 0.0232(18) Uani 1 1 d . . . . .
C51 C 0.7406(9) 0.3141(9) 0.2065(4) 0.023(3) Uani 1 1 d . . . . .
C52 C 0.6367(9) 0.3684(10) 0.2101(5) 0.035(3) Uani 1 1 d . . . . .
H52 H 0.611257 0.434226 0.212235 0.041 Uiso 1 1 calc R U . . .
C53 C 0.5727(11) 0.3212(13) 0.2104(5) 0.048(4) Uani 1 1 d . . . . .
H53 H 0.503420 0.355034 0.212393 0.058 Uiso 1 1 calc R U . . .
C54 C 0.6138(12) 0.2218(12) 0.2078(5) 0.044(4) Uani 1 1 d . . . . .
H54 H 0.570170 0.191009 0.208645 0.053 Uiso 1 1 calc R U . . .
C55 C 0.7137(13) 0.1693(10) 0.2041(5) 0.042(4) Uani 1 1 d . . . . .
H55 H 0.738473 0.103529 0.202697 0.050 Uiso 1 1 calc R U . . .
C56 C 0.7782(10) 0.2150(9) 0.2024(4) 0.030(3) Uani 1 1 d . . . . .
H56 H 0.847698 0.179715 0.198451 0.036 Uiso 1 1 calc R U . . .
C57 C 0.8152(9) 0.3592(8) 0.2089(4) 0.018(2) Uani 1 1 d . . . . .
O571 O 0.9070(5) 0.3127(5) 0.1924(2) 0.0171(16) Uani 1 1 d . . . . .
O572 O 0.7783(6) 0.4425(6) 0.2286(3) 0.0222(18) Uani 1 1 d . . . . .
C61 C 0.7113(10) 0.6848(8) 0.1449(4) 0.025(3) Uani 1 1 d . . . . .
C62 C 0.7275(10) 0.7309(9) 0.1070(4) 0.028(3) Uani 1 1 d . . . . .
H62 H 0.789753 0.735103 0.097770 0.034 Uiso 1 1 calc R U . . .
C63 C 0.6520(10) 0.7703(10) 0.0830(4) 0.035(3) Uani 1 1 d . . . . .
H63 H 0.663433 0.800976 0.057761 0.042 Uiso 1 1 calc R U . . .
C64 C 0.5614(10) 0.7640(12) 0.0962(5) 0.043(4) Uani 1 1 d . . . . .
H64 H 0.511265 0.789239 0.079597 0.051 Uiso 1 1 calc R U . . .
C65 C 0.5429(10) 0.7210(12) 0.1337(5) 0.048(4) Uani 1 1 d . . . . .
H65 H 0.479730 0.718380 0.142410 0.058 Uiso 1 1 calc R U . . .
C66 C 0.6157(10) 0.6812(10) 0.1592(5) 0.035(3) Uani 1 1 d . . . . .
H66 H 0.601752 0.653032 0.184936 0.042 Uiso 1 1 calc R U . . .
C67 C 0.7912(9) 0.6388(7) 0.1703(4) 0.020(2) Uani 1 1 d . . . . .
O671 O 0.7662(6) 0.6143(5) 0.2083(3) 0.0206(17) Uani 1 1 d . . . . .
O672 O 0.8837(6) 0.6269(5) 0.1531(2) 0.0196(17) Uani 1 1 d . . . . .
C71 C 0.7125(10) 0.4900(8) 0.3923(4) 0.030(3) Uani 1 1 d . . . . .
C72 C 0.6125(10) 0.5477(10) 0.3892(5) 0.035(3) Uani 1 1 d . . . . .
H72 H 0.595614 0.564853 0.361818 0.042 Uiso 1 1 calc R U . . .
C73 C 0.5407(12) 0.5781(11) 0.4275(5) 0.048(4) Uani 1 1 d . . . . .
H73 H 0.473706 0.614764 0.425865 0.058 Uiso 1 1 calc R U . . .
C74 C 0.5647(12) 0.5561(11) 0.4679(5) 0.048(4) Uani 1 1 d . . . . .
H74 H 0.515102 0.581475 0.493476 0.058 Uiso 1 1 calc R U . . .
C75 C 0.6592(13) 0.4982(12) 0.4713(5) 0.056(5) Uani 1 1 d . . . . .
H75 H 0.674266 0.480895 0.498905 0.067 Uiso 1 1 calc R U . . .
C76 C 0.7336(11) 0.4647(11) 0.4336(5) 0.040(4) Uani 1 1 d . . . . .
H76 H 0.799039 0.424513 0.435900 0.048 Uiso 1 1 calc R U . . .
C77 C 0.7960(9) 0.4634(7) 0.3517(4) 0.023(3) Uani 1 1 d . . . . .
O771 O 0.7693(5) 0.4902(5) 0.3150(2) 0.0170(16) Uani 1 1 d . . . . .
O772 O 0.8862(6) 0.4181(5) 0.3561(2) 0.0189(17) Uani 1 1 d . . . . .
C81 C 0.6937(9) 0.7693(8) 0.3578(4) 0.022(3) Uani 1 1 d . . . . .
C82 C 0.6002(10) 0.7654(8) 0.3652(4) 0.028(3) Uani 1 1 d . . . . .
H82 H 0.587214 0.726625 0.346304 0.034 Uiso 1 1 calc R U . . .
C83 C 0.5230(10) 0.8197(10) 0.4014(5) 0.037(3) Uani 1 1 d . . . . .
H83 H 0.459477 0.817100 0.405807 0.044 Uiso 1 1 calc R U . . .
C84 C 0.5417(10) 0.8748(10) 0.4292(5) 0.040(4) Uani 1 1 d . . . . .
H84 H 0.491260 0.909227 0.453183 0.048 Uiso 1 1 calc R U . . .
C85 C 0.6329(11) 0.8808(10) 0.4228(4) 0.037(3) Uani 1 1 d . . . . .
H85 H 0.644144 0.920045 0.442177 0.044 Uiso 1 1 calc R U . . .
C86 C 0.7098(9) 0.8294(8) 0.3877(4) 0.024(3) Uani 1 1 d . . . . .
H86 H 0.772156 0.834315 0.383569 0.028 Uiso 1 1 calc R U . . .
C87 C 0.7781(8) 0.7078(8) 0.3221(4) 0.019(2) Uani 1 1 d . . . . .
O871 O 0.7549(6) 0.6600(5) 0.2956(3) 0.0218(18) Uani 1 1 d . . . . .
O872 O 0.8652(6) 0.7066(5) 0.3211(2) 0.0205(17) Uani 1 1 d . . . . .
O1W O 1.0608(6) 0.2962(5) 0.1270(2) 0.0186(17) Uani 1 1 d . . . . .
H1W1 H 1.079132 0.240658 0.114477 0.028 Uiso 1 1 d . U . . .
H1W2 H 1.019610 0.330594 0.109683 0.028 Uiso 1 1 d . U . . .
O2W O 1.0602(6) 0.1854(5) 0.2243(3) 0.0204(17) Uani 1 1 d . . . . .
H2W1 H 1.042421 0.147414 0.209407 0.031 Uiso 1 1 d . U . . .
H2W2 H 1.038585 0.177871 0.250723 0.031 Uiso 1 1 d . U . . .
O3W O 1.0507(6) 0.5081(6) 0.1022(3) 0.029(2) Uani 1 1 d . . . . .
H3W1 H 1.062303 0.535562 0.079394 0.043 Uiso 1 1 d . U . . .
H3W2 H 1.010705 0.482046 0.093387 0.043 Uiso 1 1 d . U . . .
O4W O 1.0172(6) 0.7003(5) 0.1555(3) 0.0220(18) Uani 1 1 d . . . . .
H4W1 H 0.991132 0.725350 0.131642 0.033 Uiso 1 1 d . U . . .
H4W2 H 0.992568 0.748827 0.173335 0.033 Uiso 1 1 d . U . . .
O5W O 0.9987(6) 0.7572(5) 0.2619(3) 0.0219(18) Uani 1 1 d . . . . .
H5W1 H 0.957660 0.815780 0.264810 0.033 Uiso 1 1 d . U . . .
H5W2 H 1.057840 0.755650 0.251550 0.033 Uiso 1 1 d . U . . .
O6W O 1.0290(6) 0.6512(6) 0.3528(3) 0.0264(19) Uani 1 1 d . . . . .
H6W1 H 1.023168 0.708043 0.362239 0.040 Uiso 1 1 d . U . . .
H6W2 H 0.998620 0.636584 0.377325 0.040 Uiso 1 1 d . U . . .
O7W O 1.0449(7) 0.4187(6) 0.3809(3) 0.029(2) Uani 1 1 d . . . . .
H7W1 H 1.023685 0.396623 0.404743 0.043 Uiso 1 1 d . U . . .
H7W2 H 1.062668 0.459861 0.390948 0.043 Uiso 1 1 d . U . . .
O8W O 1.0333(6) 0.2468(5) 0.3276(3) 0.0239(18) Uani 1 1 d . . . . .
H8W1 H 1.022110 0.236933 0.355287 0.036 Uiso 1 1 d . U . . .
H8W2 H 1.086478 0.196852 0.316892 0.036 Uiso 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 1.708(19) . ?
W1 O19 1.90(2) . ?
W1 O21 1.929(17) . ?
W1 O20 1.956(19) . ?
W1 O22 2.070(16) . ?
W1 O3S 2.385(15) . ?
W2 O2 1.695(16) . ?
W2 O37 1.849(15) . ?
W2 O21 1.886(16) . ?
W2 O40 1.907(16) . ?
W2 O23 2.048(16) . ?
W2 O3S 2.334(14) . ?
W3 O3 1.67(2) . ?
W3 O24 1.897(15) . ?
W3 O39 1.917(15) . ?
W3 O23 1.924(16) . ?
W3 O22 1.943(15) . ?
W4 O4 1.54(3) . ?
W4 O39 1.899(15) . ?
W4 O33 1.904(16) . ?
W4 O25 1.934(16) . ?
W4 O30 2.183(16) . ?
W5 O5 1.690(19) . ?
W5 O19 1.78(2) . ?
W5 O33 1.911(17) . ?
W5 O34 2.01(2) . ?
W5 O32 2.026(18) . ?
W5 O4S 2.228(18) . ?
W6 O6 1.655(19) . ?
W6 O20 1.870(17) . ?
W6 O35 1.918(15) . ?
W6 O34 1.939(19) . ?
W6 O42 1.989(16) . ?
W6 O2S 2.377(15) . ?
W7 O37 1.797(15) . ?
W7 O7 1.82(3) . ?
W7 O36 1.877(15) . ?
W7 O38 1.885(16) . ?
W7 O35 1.886(14) . ?
W7 O2S 2.390(15) . ?
W8 O41 1.74(2) . ?
W8 O8 1.742(19) . ?
W8 O40 1.853(19) . ?
W8 O38 1.979(17) . ?
W8 O27 2.05(2) . ?
W8 O1S 2.453(18) . ?
W9 O9 1.70(2) . ?
W9 O26 1.920(19) . ?
W9 O41 1.97(2) . ?
W9 O25 2.109(16) . ?
W9 O24 2.123(15) . ?
W9 O1S 2.373(15) . ?
W10 O10 1.789(19) . ?
W10 O29 1.871(15) . ?
W10 O30 1.920(16) . ?
W10 O32 1.931(17) . ?
W10 O31 1.935(16) . ?
W10 O4S 2.328(14) . ?
W11 O11 1.76(3) . ?
W11 O31 1.881(16) . ?
W11 O42 1.883(16) . ?
W11 O36 1.945(15) . ?
W11 O28 1.959(16) . ?
W11 O2S 2.432(15) . ?
W11 W12 3.202(7) . ?
W12 O12 1.727(18) . ?
W12 O28 1.819(17) . ?
W12 O27 1.88(2) . ?
W12 O26 1.93(2) . ?
W12 O29 1.947(17) . ?
W12 O1S 2.358(16) . ?
Si1 O1S 1.599(18) . ?
Si1 O4S 1.632(17) . ?
Si1 O2S 1.636(16) . ?
Si1 O3S 1.647(17) . ?
O2S O35 1.77(2) . ?
W13 O13 1.678(9) . ?
W13 O54 1.868(10) . ?
W13 O46 1.879(10) . ?
W13 O43 1.909(9) . ?
W13 O44 1.916(11) . ?
W13 O6S 2.375(15) . ?
W14 O14 1.679(9) . ?
W14 O45 1.864(10) . ?
W14 O46 1.887(11) . ?
W14 O47 1.889(10) . ?
W14 O48 1.946(10) . ?
W14 O6S 2.432(16) . ?
W15 O15 1.665(9) . ?
W15 O52 1.868(11) . ?
W15 O53 1.878(9) . ?
W15 O54 1.917(11) . ?
W15 O51 1.922(10) . ?
W15 O7S 2.415(14) . ?
W16 O16 1.682(8) . ?
W16 O48 1.860(10) . ?
W16 O51 1.868(10) . ?
W16 O49 1.901(10) . ?
W16 O50 1.925(10) . ?
W16 O7S 2.393(14) . ?
W17 O17 1.685(9) . ?
W17 O50 1.872(10) . ?
W17 O44 1.893(10) 2_757 ?
W17 O45 1.915(10) 2_757 ?
W17 O52 1.925(10) . ?
W17 O7S 2.407(14) . ?
W18 O18 1.664(9) . ?
W18 O47 1.886(10) . ?
W18 O43 1.893(10) 2_757 ?
W18 O49 1.900(10) . ?
W18 O53 1.914(10) 2_757 ?
W18 O5S 2.405(14) . ?
Si2 O6S 1.619(16) . ?
Si2 O7S 1.622(14) . ?
Si2 O5S 1.630(14) . ?
Si2 O8S 1.635(14) . ?
Zr1 O1O 2.053(7) . ?
Zr1 O2O 2.068(7) . ?
Zr1 O271 2.136(7) . ?
Zr1 O371 2.161(8) . ?
Zr1 O171 2.215(8) . ?
Zr1 O471 2.216(7) . ?
Zr1 O1H 2.408(7) . ?
Zr1 O2H 2.416(8) . ?
Zr1 Zr4 3.5150(14) . ?
Zr1 Zr2 3.5164(14) . ?
Zr1 Zr3 3.5220(14) . ?
Zr1 Zr5 3.5419(15) . ?
Zr2 O1O 2.064(7) . ?
Zr2 O4O 2.069(7) . ?
Zr2 O172 2.215(7) . ?
Zr2 O571 2.232(7) . ?
Zr2 O1W 2.234(7) . ?
Zr2 O3H 2.238(7) . ?
Zr2 O2W 2.254(7) . ?
Zr2 O1H 2.255(7) . ?
Zr2 Zr6 3.4976(15) . ?
Zr2 Zr4 3.5358(15) . ?
Zr2 Zr3 3.5400(14) . ?
Zr3 O2O 2.066(7) . ?
Zr3 O4O 2.072(7) . ?
Zr3 O1H 2.206(7) . ?
Zr3 O4H 2.212(7) . ?
Zr3 O3W 2.214(8) . ?
Zr3 O4W 2.236(7) . ?
Zr3 O672 2.250(8) . ?
Zr3 O272 2.279(7) . ?
Zr3 Zr6 3.5195(14) . ?
Zr3 Zr5 3.5309(15) . ?
Zr4 O3O 2.067(8) . ?
Zr4 O1O 2.089(7) . ?
Zr4 O3H 2.217(7) . ?
Zr4 O2H 2.221(7) . ?
Zr4 O7W 2.223(8) . ?
Zr4 O8W 2.227(8) . ?
Zr4 O372 2.248(8) . ?
Zr4 O772 2.257(7) . ?
Zr4 Zr6 3.5215(15) . ?
Zr4 Zr5 3.5339(14) . ?
Zr5 O3O 2.073(7) . ?
Zr5 O2O 2.074(7) . ?
Zr5 O6W 2.208(8) . ?
Zr5 O472 2.222(8) . ?
Zr5 O5W 2.225(7) . ?
Zr5 O4H 2.235(7) . ?
Zr5 O872 2.241(8) . ?
Zr5 O2H 2.251(7) . ?
Zr5 Zr6 3.5332(14) . ?
Zr6 O3O 2.076(7) . ?
Zr6 O4O 2.079(7) . ?
Zr6 O671 2.180(8) . ?
Zr6 O771 2.185(7) . ?
Zr6 O871 2.191(8) . ?
Zr6 O572 2.199(8) . ?
Zr6 O3H 2.365(7) . ?
Zr6 O4H 2.378(7) . ?
O1H H1H 0.9812 . ?
O2H H2H 0.9783 . ?
O3H H3H 0.9832 . ?
O4H H4H 0.9804 . ?
C11 C16 1.350(17) . ?
C11 C12 1.391(17) . ?
C11 C17 1.518(16) . ?
C12 C13 1.386(17) . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(18) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O171 1.275(14) . ?
C17 O172 1.275(13) . ?
C21 C26 1.367(17) . ?
C21 C22 1.412(17) . ?
C21 C27 1.495(15) . ?
C22 C23 1.382(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(18) . ?
C24 H24 0.9300 . ?
C25 C26 1.409(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O272 1.256(13) . ?
C27 O271 1.264(13) . ?
C31 C36 1.378(17) . ?
C31 C32 1.425(17) . ?
C31 C37 1.480(16) . ?
C32 C33 1.385(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.39(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.41(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.366(18) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O372 1.265(14) . ?
C37 O371 1.269(13) . ?
C41 C42 1.386(17) . ?
C41 C46 1.388(18) . ?
C41 C47 1.479(15) . ?
C42 C43 1.394(18) . ?
C42 H42 0.9300 . ?
C43 C44 1.34(2) . ?
C43 H43 0.9300 . ?
C44 C45 1.42(2) . ?
C44 H44 0.9300 . ?
C45 C46 1.411(19) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 O472 1.242(14) . ?
C47 O471 1.287(14) . ?
C51 C52 1.400(17) . ?
C51 C56 1.401(17) . ?
C51 C57 1.518(15) . ?
C52 C53 1.393(18) . ?
C52 H52 0.9300 . ?
C53 C54 1.40(2) . ?
C53 H53 0.9300 . ?
C54 C55 1.35(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.376(18) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 O571 1.251(13) . ?
C57 O572 1.282(13) . ?
C61 C62 1.395(16) . ?
C61 C66 1.408(18) . ?
C61 C67 1.471(16) . ?
C62 C63 1.382(17) . ?
C62 H62 0.9300 . ?
C63 C64 1.352(19) . ?
C63 H63 0.9300 . ?
C64 C65 1.37(2) . ?
C64 H64 0.9300 . ?
C65 C66 1.385(19) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 O671 1.262(13) . ?
C67 O672 1.297(14) . ?
C71 C76 1.383(19) . ?
C71 C72 1.403(18) . ?
C71 C77 1.503(17) . ?
C72 C73 1.367(19) . ?
C72 H72 0.9300 . ?
C73 C74 1.36(2) . ?
C73 H73 0.9300 . ?
C74 C75 1.34(2) . ?
C74 H74 0.9300 . ?
C75 C76 1.37(2) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C77 O772 1.261(14) . ?
C77 O771 1.280(14) . ?
C81 C82 1.368(17) . ?
C81 C86 1.419(16) . ?
C81 C87 1.488(16) . ?
C82 C83 1.417(17) . ?
C82 H82 0.9300 . ?
C83 C84 1.34(2) . ?
C83 H83 0.9300 . ?
C84 C85 1.35(2) . ?
C84 H84 0.9300 . ?
C85 C86 1.383(17) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C87 O872 1.263(13) . ?
C87 O871 1.275(13) . ?
O1W H1W1 0.8579 . ?
O1W H1W2 0.8920 . ?
O2W H2W1 0.8867 . ?
O2W H2W2 0.8402 . ?
O3W H3W1 0.8438 . ?
O3W H3W2 0.9070 . ?
O4W H4W1 0.9052 . ?
O4W H4W2 0.8417 . ?
O5W H5W1 0.8585 . ?
O5W H5W2 0.8556 . ?
O6W H6W1 0.8900 . ?
O6W H6W2 0.8785 . ?
O7W H7W1 0.8638 . ?
O7W H7W2 0.8529 . ?
O8W H8W1 0.8604 . ?
O8W H8W2 0.8611 . ?

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
O1 W1 O19 100.9(10) . . ?
O1 W1 O21 102.3(8) . . ?
O19 W1 O21 156.6(9) . . ?
O1 W1 O20 103.6(9) . . ?
O19 W1 O20 85.5(8) . . ?
O21 W1 O20 85.7(7) . . ?
O1 W1 O22 120.6(9) . . ?
O19 W1 O22 77.0(8) . . ?
O21 W1 O22 94.1(7) . . ?
O20 W1 O22 134.7(7) . . ?
O1 W1 O3S 171.0(8) . . ?
O19 W1 O3S 85.4(8) . . ?
O21 W1 O3S 72.0(6) . . ?
O20 W1 O3S 83.1(7) . . ?
O22 W1 O3S 54.4(5) . . ?
O2 W2 O37 122.1(8) . . ?
O2 W2 O21 100.0(7) . . ?
O37 W2 O21 91.8(7) . . ?
O2 W2 O40 101.7(7) . . ?
O37 W2 O40 84.7(7) . . ?
O21 W2 O40 156.3(7) . . ?
O2 W2 O23 94.5(8) . . ?
O37 W2 O23 138.2(7) . . ?
O21 W2 O23 101.6(7) . . ?
O40 W2 O23 67.4(7) . . ?
O2 W2 O3S 151.4(7) . . ?
O37 W2 O3S 86.3(6) . . ?
O21 W2 O3S 73.9(6) . . ?
O40 W2 O3S 82.5(6) . . ?
O23 W2 O3S 60.6(6) . . ?
O3 W3 O24 103.9(9) . . ?
O3 W3 O39 99.4(9) . . ?
O24 W3 O39 89.0(6) . . ?
O3 W3 O23 101.8(9) . . ?
O24 W3 O23 91.7(7) . . ?
O39 W3 O23 158.0(7) . . ?
O3 W3 O22 97.5(9) . . ?
O24 W3 O22 158.6(6) . . ?
O39 W3 O22 86.6(6) . . ?
O23 W3 O22 84.7(7) . . ?
O4 W4 O39 90.9(11) . . ?
O4 W4 O33 100.1(11) . . ?
O39 W4 O33 92.0(7) . . ?
O4 W4 O25 102.4(11) . . ?
O39 W4 O25 88.2(6) . . ?
O33 W4 O25 157.4(7) . . ?
O4 W4 O30 96.0(11) . . ?
O39 W4 O30 166.5(6) . . ?
O33 W4 O30 75.4(6) . . ?
O25 W4 O30 101.5(6) . . ?
O5 W5 O19 116.7(11) . . ?
O5 W5 O33 102.5(9) . . ?
O19 W5 O33 85.0(9) . . ?
O5 W5 O34 111.1(9) . . ?
O19 W5 O34 89.6(10) . . ?
O33 W5 O34 144.7(10) . . ?
O5 W5 O32 78.2(8) . . ?
O19 W5 O32 165.1(11) . . ?
O33 W5 O32 92.4(8) . . ?
O34 W5 O32 84.2(8) . . ?
O5 W5 O4S 143.9(9) . . ?
O19 W5 O4S 93.0(9) . . ?
O33 W5 O4S 57.8(7) . . ?
O34 W5 O4S 87.8(8) . . ?
O32 W5 O4S 73.4(7) . . ?
O6 W6 O20 103.7(9) . . ?
O6 W6 O35 131.5(8) . . ?
O20 W6 O35 77.2(7) . . ?
O6 W6 O34 99.1(9) . . ?
O20 W6 O34 86.1(8) . . ?
O35 W6 O34 129.0(7) . . ?
O6 W6 O42 123.4(8) . . ?
O20 W6 O42 129.1(7) . . ?
O35 W6 O42 84.5(6) . . ?
O34 W6 O42 69.6(7) . . ?
O6 W6 O2S 169.5(8) . . ?
O20 W6 O2S 86.4(7) . . ?
O35 W6 O2S 47.0(6) . . ?
O34 W6 O2S 84.6(7) . . ?
O42 W6 O2S 48.6(6) . . ?
O37 W7 O7 102.7(10) . . ?
O37 W7 O36 139.6(7) . . ?
O7 W7 O36 111.0(10) . . ?
O37 W7 O38 104.9(7) . . ?
O7 W7 O38 99.8(11) . . ?
O36 W7 O38 91.0(7) . . ?
O37 W7 O35 65.9(7) . . ?
O7 W7 O35 102.4(11) . . ?
O36 W7 O35 85.1(6) . . ?
O38 W7 O35 157.4(6) . . ?
O37 W7 O2S 86.1(6) . . ?
O7 W7 O2S 141.5(10) . . ?
O36 W7 O2S 53.5(6) . . ?
O38 W7 O2S 114.2(6) . . ?
O35 W7 O2S 46.9(6) . . ?
O41 W8 O8 88.0(10) . . ?
O41 W8 O40 99.7(9) . . ?
O8 W8 O40 126.3(9) . . ?
O41 W8 O38 168.3(9) . . ?
O8 W8 O38 98.6(9) . . ?
O40 W8 O38 84.3(8) . . ?
O41 W8 O27 86.9(9) . . ?
O8 W8 O27 87.9(9) . . ?
O40 W8 O27 145.1(9) . . ?
O38 W8 O27 83.8(8) . . ?
O41 W8 O1S 73.2(8) . . ?
O8 W8 O1S 149.8(9) . . ?
O40 W8 O1S 81.0(7) . . ?
O38 W8 O1S 96.7(7) . . ?
O27 W8 O1S 68.1(7) . . ?
O9 W9 O26 99.8(9) . . ?
O9 W9 O41 102.4(9) . . ?
O26 W9 O41 86.3(8) . . ?
O9 W9 O25 72.2(9) . . ?
O26 W9 O25 100.3(7) . . ?
O41 W9 O25 172.0(7) . . ?
O9 W9 O24 75.5(8) . . ?
O26 W9 O24 175.2(7) . . ?
O41 W9 O24 93.9(7) . . ?
O25 W9 O24 79.2(6) . . ?
O9 W9 O1S 171.7(9) . . ?
O26 W9 O1S 74.4(7) . . ?
O41 W9 O1S 71.7(7) . . ?
O25 W9 O1S 114.2(6) . . ?
O24 W9 O1S 110.3(6) . . ?
O10 W10 O29 102.5(8) . . ?
O10 W10 O30 82.7(8) . . ?
O29 W10 O30 92.1(7) . . ?
O10 W10 O32 99.5(8) . . ?
O29 W10 O32 158.0(7) . . ?
O30 W10 O32 88.7(7) . . ?
O10 W10 O31 98.9(8) . . ?
O29 W10 O31 76.8(6) . . ?
O30 W10 O31 168.9(7) . . ?
O32 W10 O31 101.8(7) . . ?
O10 W10 O4S 155.5(7) . . ?
O29 W10 O4S 86.3(6) . . ?
O30 W10 O4S 74.1(6) . . ?
O32 W10 O4S 72.8(6) . . ?
O31 W10 O4S 105.4(6) . . ?
O11 W11 O31 100.2(9) . . ?
O11 W11 O42 97.8(9) . . ?
O31 W11 O42 92.3(7) . . ?
O11 W11 O36 103.4(9) . . ?
O31 W11 O36 156.4(6) . . ?
O42 W11 O36 85.6(6) . . ?
O11 W11 O28 103.4(9) . . ?
O31 W11 O28 88.3(7) . . ?
O42 W11 O28 158.4(7) . . ?
O36 W11 O28 85.2(6) . . ?
O11 W11 O2S 133.4(9) . . ?
O31 W11 O2S 110.3(6) . . ?
O42 W11 O2S 48.2(6) . . ?
O36 W11 O2S 52.2(6) . . ?
O28 W11 O2S 111.7(6) . . ?
O11 W11 W12 134.1(8) . . ?
O31 W11 W12 82.4(5) . . ?
O42 W11 W12 128.0(5) . . ?
O36 W11 W12 80.5(5) . . ?
O28 W11 W12 30.8(5) . . ?
O2S W11 W12 85.5(4) . . ?
O12 W12 O28 77.5(9) . . ?
O12 W12 O27 100.3(10) . . ?
O28 W12 O27 99.1(8) . . ?
O12 W12 O26 97.6(9) . . ?
O28 W12 O26 172.7(8) . . ?
O27 W12 O26 87.0(9) . . ?
O12 W12 O29 101.4(8) . . ?
O28 W12 O29 87.5(7) . . ?
O27 W12 O29 158.3(9) . . ?
O26 W12 O29 88.2(8) . . ?
O12 W12 O1S 169.6(9) . . ?
O28 W12 O1S 110.8(7) . . ?
O27 W12 O1S 72.8(8) . . ?
O26 W12 O1S 74.7(7) . . ?
O29 W12 O1S 85.5(6) . . ?
O12 W12 W11 108.7(7) . . ?
O28 W12 W11 33.4(5) . . ?
O27 W12 W11 104.5(6) . . ?
O26 W12 W11 148.5(7) . . ?
O29 W12 W11 70.2(5) . . ?
O1S W12 W11 80.8(4) . . ?
O1S Si1 O4S 111.4(9) . . ?
O1S Si1 O2S 109.6(10) . . ?
O4S Si1 O2S 110.5(9) . . ?
O1S Si1 O3S 107.7(9) . . ?
O4S Si1 O3S 109.3(9) . . ?
O2S Si1 O3S 108.3(9) . . ?
Si1 O1S W12 122.2(9) . . ?
Si1 O1S W9 124.8(9) . . ?
W12 O1S W9 90.0(6) . . ?
Si1 O1S W8 128.2(9) . . ?
W12 O1S W8 93.2(6) . . ?
W9 O1S W8 87.4(5) . . ?
Si1 O2S O35 129.0(11) . . ?
Si1 O2S W6 123.6(8) . . ?
O35 O2S W6 52.7(6) . . ?
Si1 O2S W7 112.8(8) . . ?
O35 O2S W7 51.3(6) . . ?
W6 O2S W7 102.7(6) . . ?
Si1 O2S W11 111.2(8) . . ?
O35 O2S W11 119.1(8) . . ?
W6 O2S W11 103.0(5) . . ?
W7 O2S W11 100.8(5) . . ?
Si1 O3S W2 124.9(8) . . ?
Si1 O3S W1 124.9(8) . . ?
W2 O3S W1 90.7(5) . . ?
Si1 O4S W5 123.0(8) . . ?
Si1 O4S W10 123.8(8) . . ?
W5 O4S W10 95.9(5) . . ?
W5 O19 W1 150.1(14) . . ?
W6 O20 W1 152.9(10) . . ?
W2 O21 W1 123.4(9) . . ?
W3 O22 W1 151.9(8) . . ?
W3 O23 W2 143.0(9) . . ?
W3 O24 W9 113.0(7) . . ?
W4 O25 W9 113.3(7) . . ?
W9 O26 W12 120.9(10) . . ?
W12 O27 W8 125.3(12) . . ?
W12 O28 W11 115.8(8) . . ?
W10 O29 W12 151.1(9) . . ?
W10 O30 W4 128.0(9) . . ?
W11 O31 W10 123.8(9) . . ?
W10 O32 W5 117.6(9) . . ?
W4 O33 W5 155.2(10) . . ?
W6 O34 W5 142.9(10) . . ?
O2S O35 W7 81.7(8) . . ?
O2S O35 W6 80.3(8) . . ?
W7 O35 W6 156.2(8) . . ?
W7 O36 W11 152.8(9) . . ?
W7 O37 W2 138.0(9) . . ?
W7 O38 W8 121.8(9) . . ?
W4 O39 W3 122.3(8) . . ?
W8 O40 W2 161.6(10) . . ?
W8 O41 W9 127.6(11) . . ?
W11 O42 W6 152.7(9) . . ?
O13 W13 O54 100.6(6) . . ?
O13 W13 O46 101.1(5) . . ?
O54 W13 O46 90.3(5) . . ?
O13 W13 O43 101.0(5) . . ?
O54 W13 O43 88.7(4) . . ?
O46 W13 O43 157.7(6) . . ?
O13 W13 O44 99.6(5) . . ?
O54 W13 O44 159.7(6) . . ?
O46 W13 O44 87.6(4) . . ?
O43 W13 O44 85.7(5) . . ?
O13 W13 O6S 156.3(5) . . ?
O54 W13 O6S 97.4(6) . . ?
O46 W13 O6S 63.4(5) . . ?
O43 W13 O6S 94.7(6) . . ?
O44 W13 O6S 63.7(5) . . ?
O14 W14 O45 101.9(6) . . ?
O14 W14 O46 102.5(5) . . ?
O45 W14 O46 88.9(4) . . ?
O14 W14 O47 101.2(6) . . ?
O45 W14 O47 91.0(5) . . ?
O46 W14 O47 155.8(6) . . ?
O14 W14 O48 100.1(5) . . ?
O45 W14 O48 157.9(6) . . ?
O46 W14 O48 84.1(5) . . ?
O47 W14 O48 86.9(4) . . ?
O14 W14 O6S 157.6(5) . . ?
O45 W14 O6S 63.8(5) . . ?
O46 W14 O6S 62.1(5) . . ?
O47 W14 O6S 96.4(6) . . ?
O48 W14 O6S 94.5(5) . . ?
O15 W15 O52 101.6(6) . . ?
O15 W15 O53 103.2(6) . . ?
O52 W15 O53 90.8(5) . . ?
O15 W15 O54 99.8(6) . . ?
O52 W15 O54 158.3(6) . . ?
O53 W15 O54 87.9(4) . . ?
O15 W15 O51 99.2(6) . . ?
O52 W15 O51 88.8(4) . . ?
O53 W15 O51 157.1(6) . . ?
O54 W15 O51 84.2(5) . . ?
O15 W15 O7S 155.7(5) . . ?
O52 W15 O7S 64.5(5) . . ?
O53 W15 O7S 97.0(6) . . ?
O54 W15 O7S 94.1(6) . . ?
O51 W15 O7S 62.4(5) . . ?
O16 W16 O48 102.4(5) . . ?
O16 W16 O51 100.9(6) . . ?
O48 W16 O51 90.3(5) . . ?
O16 W16 O49 100.7(6) . . ?
O48 W16 O49 89.9(4) . . ?
O51 W16 O49 157.8(6) . . ?
O16 W16 O50 98.9(6) . . ?
O48 W16 O50 158.6(6) . . ?
O51 W16 O50 87.5(4) . . ?
O49 W16 O50 84.3(5) . . ?
O16 W16 O7S 154.9(5) . . ?
O48 W16 O7S 97.5(5) . . ?
O51 W16 O7S 63.5(5) . . ?
O49 W16 O7S 94.6(6) . . ?
O50 W16 O7S 62.6(5) . . ?
O17 W17 O50 100.9(6) . . ?
O17 W17 O44 99.0(6) . 2_757 ?
O50 W17 O44 90.6(5) . 2_757 ?
O17 W17 O45 101.9(6) . 2_757 ?
O50 W17 O45 157.1(6) . 2_757 ?
O44 W17 O45 87.8(4) 2_757 2_757 ?
O17 W17 O52 102.7(6) . . ?
O50 W17 O52 88.2(4) . . ?
O44 W17 O52 158.1(6) 2_757 . ?
O45 W17 O52 85.0(5) 2_757 . ?
O17 W17 O7S 158.0(5) . . ?
O50 W17 O7S 62.9(5) . . ?
O44 W17 O7S 96.1(6) 2_757 . ?
O45 W17 O7S 94.5(5) 2_757 . ?
O52 W17 O7S 64.0(5) . . ?
O18 W18 O47 100.1(6) . . ?
O18 W18 O43 102.0(5) . 2_757 ?
O47 W18 O43 157.9(6) . 2_757 ?
O18 W18 O49 100.5(5) . . ?
O47 W18 O49 89.1(4) . . ?
O43 W18 O49 88.5(5) 2_757 . ?
O18 W18 O53 101.3(5) . 2_757 ?
O47 W18 O53 86.2(5) . 2_757 ?
O43 W18 O53 87.9(4) 2_757 2_757 ?
O49 W18 O53 158.2(6) . 2_757 ?
O18 W18 O5S 157.8(5) . . ?
O47 W18 O5S 94.8(6) . . ?
O43 W18 O5S 63.6(5) 2_757 . ?
O49 W18 O5S 96.1(6) . . ?
O53 W18 O5S 63.2(5) 2_757 . ?
O6S Si2 O7S 110.3(7) . . ?
O6S Si2 O5S 109.3(7) . . ?
O7S Si2 O5S 109.5(7) . . ?
O6S Si2 O8S 108.6(7) . . ?
O7S Si2 O8S 110.0(7) . . ?
O5S Si2 O8S 109.1(7) . . ?
Si2 O5S W18 121.5(7) . . ?
Si2 O6S W13 121.8(8) . . ?
Si2 O6S W14 120.8(8) . . ?
W13 O6S W14 94.6(5) . . ?
Si2 O7S W16 121.7(7) . . ?
Si2 O7S W17 122.2(7) . . ?
W16 O7S W17 95.5(5) . . ?
Si2 O7S W15 121.2(7) . . ?
W16 O7S W15 95.1(5) . . ?
W17 O7S W15 94.1(5) . . ?
W18 O43 W13 137.0(7) 2_757 . ?
W17 O44 W13 136.8(7) 2_757 . ?
W14 O45 W17 138.0(7) . 2_757 ?
W13 O46 W14 139.4(7) . . ?
W18 O47 W14 138.7(8) . . ?
W16 O48 W14 137.0(7) . . ?
W18 O49 W16 136.2(7) . . ?
W17 O50 W16 138.6(7) . . ?
W16 O51 W15 138.7(7) . . ?
W15 O52 W17 137.0(8) . . ?
W15 O53 W18 137.6(7) . 2_757 ?
W13 O54 W15 137.4(8) . . ?
O1O Zr1 O2O 91.4(3) . . ?
O1O Zr1 O271 142.1(3) . . ?
O2O Zr1 O271 85.7(3) . . ?
O1O Zr1 O371 84.3(3) . . ?
O2O Zr1 O371 142.4(3) . . ?
O271 Zr1 O371 119.5(3) . . ?
O1O Zr1 O171 83.7(3) . . ?
O2O Zr1 O171 141.2(3) . . ?
O271 Zr1 O171 75.6(3) . . ?
O371 Zr1 O171 75.5(3) . . ?
O1O Zr1 O471 142.0(3) . . ?
O2O Zr1 O471 83.4(3) . . ?
O271 Zr1 O471 75.3(3) . . ?
O371 Zr1 O471 77.6(3) . . ?
O171 Zr1 O471 122.6(3) . . ?
O1O Zr1 O1H 70.7(3) . . ?
O2O Zr1 O1H 69.6(3) . . ?
O271 Zr1 O1H 72.9(3) . . ?
O371 Zr1 O1H 141.1(3) . . ?
O171 Zr1 O1H 72.5(3) . . ?
O471 Zr1 O1H 139.2(3) . . ?
O1O Zr1 O2H 70.8(3) . . ?
O2O Zr1 O2H 70.1(3) . . ?
O271 Zr1 O2H 141.0(3) . . ?
O371 Zr1 O2H 73.3(3) . . ?
O171 Zr1 O2H 141.2(3) . . ?
O471 Zr1 O2H 72.0(3) . . ?
O1H Zr1 O2H 122.2(3) . . ?
O1O Zr1 Zr4 32.2(2) . . ?
O2O Zr1 Zr4 81.9(2) . . ?
O271 Zr1 Zr4 165.8(2) . . ?
O371 Zr1 Zr4 74.7(2) . . ?
O171 Zr1 Zr4 110.4(2) . . ?
O471 Zr1 Zr4 110.0(2) . . ?
O1H Zr1 Zr4 96.16(18) . . ?
O2H Zr1 Zr4 38.68(17) . . ?
O1O Zr1 Zr2 31.44(19) . . ?
O2O Zr1 Zr2 82.1(2) . . ?
O271 Zr1 Zr2 111.1(2) . . ?
O371 Zr1 Zr2 109.9(2) . . ?
O171 Zr1 Zr2 73.8(2) . . ?
O471 Zr1 Zr2 163.6(2) . . ?
O1H Zr1 Zr2 39.43(17) . . ?
O2H Zr1 Zr2 95.78(18) . . ?
Zr4 Zr1 Zr2 60.38(3) . . ?
O1O Zr1 Zr3 82.6(2) . . ?
O2O Zr1 Zr3 31.5(2) . . ?
O271 Zr1 Zr3 75.3(2) . . ?
O371 Zr1 Zr3 165.1(2) . . ?
O171 Zr1 Zr3 109.8(2) . . ?
O471 Zr1 Zr3 108.9(2) . . ?
O1H Zr1 Zr3 38.16(17) . . ?
O2H Zr1 Zr3 95.69(18) . . ?
Zr4 Zr1 Zr3 90.45(3) . . ?
Zr2 Zr1 Zr3 60.39(3) . . ?
O1O Zr1 Zr5 82.8(2) . . ?
O2O Zr1 Zr5 31.3(2) . . ?
O271 Zr1 Zr5 110.9(2) . . ?
O371 Zr1 Zr5 111.4(2) . . ?
O171 Zr1 Zr5 164.0(2) . . ?
O471 Zr1 Zr5 73.4(2) . . ?
O1H Zr1 Zr5 95.01(18) . . ?
O2H Zr1 Zr5 38.92(17) . . ?
Zr4 Zr1 Zr5 60.10(3) . . ?
Zr2 Zr1 Zr5 90.29(3) . . ?
Zr3 Zr1 Zr5 59.98(3) . . ?
O1O Zr2 O4O 92.6(3) . . ?
O1O Zr2 O172 82.6(3) . . ?
O4O Zr2 O172 141.0(3) . . ?
O1O Zr2 O571 141.2(3) . . ?
O4O Zr2 O571 82.6(3) . . ?
O172 Zr2 O571 124.0(3) . . ?
O1O Zr2 O1W 145.9(3) . . ?
O4O Zr2 O1W 93.9(3) . . ?
O172 Zr2 O1W 71.5(3) . . ?
O571 Zr2 O1W 72.9(3) . . ?
O1O Zr2 O3H 69.1(3) . . ?
O4O Zr2 O3H 74.4(3) . . ?
O172 Zr2 O3H 136.7(3) . . ?
O571 Zr2 O3H 72.5(3) . . ?
O1W Zr2 O3H 144.6(3) . . ?
O1O Zr2 O2W 92.2(3) . . ?
O4O Zr2 O2W 147.0(3) . . ?
O172 Zr2 O2W 72.0(3) . . ?
O571 Zr2 O2W 73.4(3) . . ?
O1W Zr2 O2W 100.2(3) . . ?
O3H Zr2 O2W 77.0(3) . . ?
O1O Zr2 O1H 73.8(3) . . ?
O4O Zr2 O1H 68.3(3) . . ?
O172 Zr2 O1H 73.2(3) . . ?
O571 Zr2 O1H 136.7(3) . . ?
O1W Zr2 O1H 77.6(3) . . ?
O3H Zr2 O1H 125.1(3) . . ?
O2W Zr2 O1H 143.9(3) . . ?
O1O Zr2 Zr6 82.5(2) . . ?
O4O Zr2 Zr6 32.60(19) . . ?
O172 Zr2 Zr6 163.20(19) . . ?
O571 Zr2 Zr6 72.79(19) . . ?
O1W Zr2 Zr6 118.6(2) . . ?
O3H Zr2 Zr6 41.92(17) . . ?
O2W Zr2 Zr6 116.3(2) . . ?
O1H Zr2 Zr6 95.12(19) . . ?
O1O Zr2 Zr1 31.25(19) . . ?
O4O Zr2 Zr1 82.67(19) . . ?
O172 Zr2 Zr1 73.24(19) . . ?
O571 Zr2 Zr1 162.8(2) . . ?
O1W Zr2 Zr1 117.04(19) . . ?
O3H Zr2 Zr1 94.89(18) . . ?
O2W Zr2 Zr1 115.9(2) . . ?
O1H Zr2 Zr1 42.71(19) . . ?
Zr6 Zr2 Zr1 89.98(3) . . ?
O1O Zr2 Zr4 31.85(19) . . ?
O4O Zr2 Zr4 83.42(19) . . ?
O172 Zr2 Zr4 108.8(2) . . ?
O571 Zr2 Zr4 109.51(19) . . ?
O1W Zr2 Zr4 176.01(19) . . ?
O3H Zr2 Zr4 37.27(18) . . ?
O2W Zr2 Zr4 83.62(19) . . ?
O1H Zr2 Zr4 98.60(19) . . ?
Zr6 Zr2 Zr4 60.09(3) . . ?
Zr1 Zr2 Zr4 59.79(3) . . ?
O1O Zr2 Zr3 82.0(2) . . ?
O4O Zr2 Zr3 31.28(19) . . ?
O172 Zr2 Zr3 110.07(19) . . ?
O571 Zr2 Zr3 109.3(2) . . ?
O1W Zr2 Zr3 86.36(19) . . ?
O3H Zr2 Zr3 97.98(17) . . ?
O2W Zr2 Zr3 173.4(2) . . ?
O1H Zr2 Zr3 37.00(19) . . ?
Zr6 Zr2 Zr3 60.01(3) . . ?
Zr1 Zr2 Zr3 59.88(3) . . ?
Zr4 Zr2 Zr3 89.82(3) . . ?
O2O Zr3 O4O 91.7(3) . . ?
O2O Zr3 O1H 73.8(3) . . ?
O4O Zr3 O1H 69.2(3) . . ?
O2O Zr3 O4H 69.2(3) . . ?
O4O Zr3 O4H 73.7(3) . . ?
O1H Zr3 O4H 125.8(3) . . ?
O2O Zr3 O3W 145.6(3) . . ?
O4O Zr3 O3W 95.6(3) . . ?
O1H Zr3 O3W 77.5(3) . . ?
O4H Zr3 O3W 145.0(3) . . ?
O2O Zr3 O4W 100.3(3) . . ?
O4O Zr3 O4W 146.0(3) . . ?
O1H Zr3 O4W 144.7(3) . . ?
O4H Zr3 O4W 81.0(3) . . ?
O3W Zr3 O4W 92.2(3) . . ?
O2O Zr3 O672 142.6(3) . . ?
O4O Zr3 O672 79.6(3) . . ?
O1H Zr3 O672 133.2(3) . . ?
O4H Zr3 O672 73.5(3) . . ?
O3W Zr3 O672 71.8(3) . . ?
O4W Zr3 O672 71.6(3) . . ?
O2O Zr3 O272 78.6(3) . . ?
O4O Zr3 O272 143.1(3) . . ?
O1H Zr3 O272 73.9(3) . . ?
O4H Zr3 O272 132.2(3) . . ?
O3W Zr3 O272 75.4(3) . . ?
O4W Zr3 O272 70.9(3) . . ?
O672 Zr3 O272 128.2(3) . . ?
O2O Zr3 Zr6 81.5(2) . . ?
O4O Zr3 Zr6 32.1(2) . . ?
O1H Zr3 Zr6 95.44(19) . . ?
O4H Zr3 Zr6 41.71(18) . . ?
O3W Zr3 Zr6 120.2(2) . . ?
O4W Zr3 Zr6 118.4(2) . . ?
O672 Zr3 Zr6 71.86(19) . . ?
O272 Zr3 Zr6 159.42(19) . . ?
O2O Zr3 Zr1 31.6(2) . . ?
O4O Zr3 Zr1 82.5(2) . . ?
O1H Zr3 Zr1 42.41(19) . . ?
O4H Zr3 Zr1 95.48(19) . . ?
O3W Zr3 Zr1 116.5(2) . . ?
O4W Zr3 Zr1 122.9(2) . . ?
O672 Zr3 Zr1 160.97(19) . . ?
O272 Zr3 Zr1 70.65(18) . . ?
Zr6 Zr3 Zr1 89.54(3) . . ?
O2O Zr3 Zr5 31.5(2) . . ?
O4O Zr3 Zr5 83.47(19) . . ?
O1H Zr3 Zr5 99.22(19) . . ?
O4H Zr3 Zr5 37.67(19) . . ?
O3W Zr3 Zr5 176.7(2) . . ?
O4W Zr3 Zr5 90.3(2) . . ?
O672 Zr3 Zr5 111.06(19) . . ?
O272 Zr3 Zr5 103.5(2) . . ?
Zr6 Zr3 Zr5 60.15(3) . . ?
Zr1 Zr3 Zr5 60.29(3) . . ?
O2O Zr3 Zr2 81.5(2) . . ?
O4O Zr3 Zr2 31.2(2) . . ?
O1H Zr3 Zr2 37.95(19) . . ?
O4H Zr3 Zr2 97.55(18) . . ?
O3W Zr3 Zr2 87.5(2) . . ?
O4W Zr3 Zr2 177.1(2) . . ?
O672 Zr3 Zr2 105.6(2) . . ?
O272 Zr3 Zr2 111.86(19) . . ?
Zr6 Zr3 Zr2 59.40(3) . . ?
Zr1 Zr3 Zr2 59.72(3) . . ?
Zr5 Zr3 Zr2 90.08(3) . . ?
O3O Zr4 O1O 91.3(3) . . ?
O3O Zr4 O3H 73.1(3) . . ?
O1O Zr4 O3H 69.1(3) . . ?
O3O Zr4 O2H 69.5(3) . . ?
O1O Zr4 O2H 74.3(3) . . ?
O3H Zr4 O2H 126.1(3) . . ?
O3O Zr4 O7W 100.6(3) . . ?
O1O Zr4 O7W 144.1(3) . . ?
O3H Zr4 O7W 146.7(3) . . ?
O2H Zr4 O7W 78.4(3) . . ?
O3O Zr4 O8W 142.9(3) . . ?
O1O Zr4 O8W 98.9(3) . . ?
O3H Zr4 O8W 77.4(3) . . ?
O2H Zr4 O8W 147.6(3) . . ?
O7W Zr4 O8W 91.8(3) . . ?
O3O Zr4 O372 145.9(3) . . ?
O1O Zr4 O372 77.2(3) . . ?
O3H Zr4 O372 129.0(3) . . ?
O2H Zr4 O372 76.4(3) . . ?
O7W Zr4 O372 74.1(3) . . ?
O8W Zr4 O372 71.2(3) . . ?
O3O Zr4 O772 78.0(3) . . ?
O1O Zr4 O772 145.7(3) . . ?
O3H Zr4 O772 76.6(3) . . ?
O2H Zr4 O772 129.1(3) . . ?
O7W Zr4 O772 70.2(3) . . ?
O8W Zr4 O772 73.6(3) . . ?
O372 Zr4 O772 128.1(3) . . ?
O3O Zr4 Zr1 82.1(2) . . ?
O1O Zr4 Zr1 31.63(19) . . ?
O3H Zr4 Zr1 95.33(18) . . ?
O2H Zr4 Zr1 42.8(2) . . ?
O7W Zr4 Zr1 116.5(2) . . ?
O8W Zr4 Zr1 123.1(2) . . ?
O372 Zr4 Zr1 71.24(19) . . ?
O772 Zr4 Zr1 159.9(2) . . ?
O3O Zr4 Zr6 31.87(19) . . ?
O1O Zr4 Zr6 81.6(2) . . ?
O3H Zr4 Zr6 41.35(17) . . ?
O2H Zr4 Zr6 96.08(19) . . ?
O7W Zr4 Zr6 124.5(2) . . ?
O8W Zr4 Zr6 114.5(2) . . ?
O372 Zr4 Zr6 158.7(2) . . ?
O772 Zr4 Zr6 72.1(2) . . ?
Zr1 Zr4 Zr6 89.62(3) . . ?
O3O Zr4 Zr5 31.43(19) . . ?
O1O Zr4 Zr5 82.5(2) . . ?
O3H Zr4 Zr5 98.07(17) . . ?
O2H Zr4 Zr5 38.09(19) . . ?
O7W Zr4 Zr5 90.2(2) . . ?
O8W Zr4 Zr5 174.3(2) . . ?
O372 Zr4 Zr5 114.49(19) . . ?
O772 Zr4 Zr5 102.1(2) . . ?
Zr1 Zr4 Zr5 60.33(3) . . ?
Zr6 Zr4 Zr5 60.10(3) . . ?
O3O Zr4 Zr2 82.0(2) . . ?
O1O Zr4 Zr2 31.43(19) . . ?
O3H Zr4 Zr2 37.69(18) . . ?
O2H Zr4 Zr2 99.1(2) . . ?
O7W Zr4 Zr2 175.3(2) . . ?
O8W Zr4 Zr2 88.4(2) . . ?
O372 Zr4 Zr2 101.6(2) . . ?
O772 Zr4 Zr2 114.26(19) . . ?
Zr1 Zr4 Zr2 59.83(3) . . ?
Zr6 Zr4 Zr2 59.42(3) . . ?
Zr5 Zr4 Zr2 90.10(3) . . ?
O3O Zr5 O2O 90.2(3) . . ?
O3O Zr5 O6W 102.2(3) . . ?
O2O Zr5 O6W 143.7(3) . . ?
O3O Zr5 O472 144.0(3) . . ?
O2O Zr5 O472 79.4(3) . . ?
O6W Zr5 O472 70.5(3) . . ?
O3O Zr5 O5W 142.6(3) . . ?
O2O Zr5 O5W 96.1(3) . . ?
O6W Zr5 O5W 94.2(3) . . ?
O472 Zr5 O5W 73.2(3) . . ?
O3O Zr5 O4H 73.0(3) . . ?
O2O Zr5 O4H 68.6(3) . . ?
O6W Zr5 O4H 147.7(3) . . ?
O472 Zr5 O4H 131.6(3) . . ?
O5W Zr5 O4H 75.2(3) . . ?
O3O Zr5 O872 77.8(3) . . ?
O2O Zr5 O872 145.3(3) . . ?
O6W Zr5 O872 71.0(3) . . ?
O472 Zr5 O872 128.0(3) . . ?
O5W Zr5 O872 76.2(3) . . ?
O4H Zr5 O872 76.8(3) . . ?
O3O Zr5 O2H 68.8(3) . . ?
O2O Zr5 O2H 73.4(3) . . ?
O6W Zr5 O2H 79.5(3) . . ?
O472 Zr5 O2H 75.2(3) . . ?
O5W Zr5 O2H 148.1(3) . . ?
O4H Zr5 O2H 125.0(3) . . ?
O872 Zr5 O2H 129.0(3) . . ?
O3O Zr5 Zr3 82.1(2) . . ?
O2O Zr5 Zr3 31.4(2) . . ?
O6W Zr5 Zr3 174.2(2) . . ?
O472 Zr5 Zr3 103.7(2) . . ?
O5W Zr5 Zr3 84.4(2) . . ?
O4H Zr5 Zr3 37.21(19) . . ?
O872 Zr5 Zr3 114.0(2) . . ?
O2H Zr5 Zr3 98.66(19) . . ?
O3O Zr5 Zr6 31.6(2) . . ?
O2O Zr5 Zr6 81.0(2) . . ?
O6W Zr5 Zr6 125.7(2) . . ?
O472 Zr5 Zr6 160.0(2) . . ?
O5W Zr5 Zr6 113.2(2) . . ?
O4H Zr5 Zr6 41.54(18) . . ?
O872 Zr5 Zr6 71.7(2) . . ?
O2H Zr5 Zr6 95.20(19) . . ?
Zr3 Zr5 Zr6 59.76(3) . . ?
O3O Zr5 Zr4 31.3(2) . . ?
O2O Zr5 Zr4 81.3(2) . . ?
O6W Zr5 Zr4 91.8(2) . . ?
O472 Zr5 Zr4 112.7(2) . . ?
O5W Zr5 Zr4 172.8(2) . . ?
O4H Zr5 Zr4 97.62(18) . . ?
O872 Zr5 Zr4 102.06(19) . . ?
O2H Zr5 Zr4 37.49(19) . . ?
Zr3 Zr5 Zr4 90.00(3) . . ?
Zr6 Zr5 Zr4 59.77(3) . . ?
O3O Zr5 Zr1 81.3(2) . . ?
O2O Zr5 Zr1 31.2(2) . . ?
O6W Zr5 Zr1 116.7(2) . . ?
O472 Zr5 Zr1 72.0(2) . . ?
O5W Zr5 Zr1 120.6(2) . . ?
O4H Zr5 Zr1 94.50(19) . . ?
O872 Zr5 Zr1 158.90(19) . . ?
O2H Zr5 Zr1 42.40(19) . . ?
Zr3 Zr5 Zr1 59.73(3) . . ?
Zr6 Zr5 Zr1 89.00(3) . . ?
Zr4 Zr5 Zr1 59.57(3) . . ?
O3O Zr6 O4O 92.9(3) . . ?
O3O Zr6 O671 142.2(3) . . ?
O4O Zr6 O671 83.3(3) . . ?
O3O Zr6 O771 83.8(3) . . ?
O4O Zr6 O771 142.9(3) . . ?
O671 Zr6 O771 120.7(3) . . ?
O3O Zr6 O871 83.7(3) . . ?
O4O Zr6 O871 143.1(3) . . ?
O671 Zr6 O871 77.6(3) . . ?
O771 Zr6 O871 73.4(3) . . ?
O3O Zr6 O572 142.2(3) . . ?
O4O Zr6 O572 84.0(3) . . ?
O671 Zr6 O572 74.9(3) . . ?
O771 Zr6 O572 76.9(3) . . ?
O871 Zr6 O572 120.1(3) . . ?
O3O Zr6 O3H 69.9(3) . . ?
O4O Zr6 O3H 71.5(3) . . ?
O671 Zr6 O3H 141.2(3) . . ?
O771 Zr6 O3H 72.7(3) . . ?
O871 Zr6 O3H 138.7(3) . . ?
O572 Zr6 O3H 73.5(3) . . ?
O3O Zr6 O4H 70.0(3) . . ?
O4O Zr6 O4H 70.1(3) . . ?
O671 Zr6 O4H 73.5(3) . . ?
O771 Zr6 O4H 140.1(3) . . ?
O871 Zr6 O4H 74.3(3) . . ?
O572 Zr6 O4H 140.9(3) . . ?
O3H Zr6 O4H 121.7(2) . . ?
O3O Zr6 Zr2 82.8(2) . . ?
O4O Zr6 Zr2 32.44(19) . . ?
O671 Zr6 Zr2 110.1(2) . . ?
O771 Zr6 Zr2 110.9(2) . . ?
O871 Zr6 Zr2 165.3(2) . . ?
O572 Zr6 Zr2 74.5(2) . . ?
O3H Zr6 Zr2 39.23(17) . . ?
O4H Zr6 Zr2 95.49(18) . . ?
O3O Zr6 Zr3 82.3(2) . . ?
O4O Zr6 Zr3 31.95(18) . . ?
O671 Zr6 Zr3 74.7(2) . . ?
O771 Zr6 Zr3 164.5(2) . . ?
O871 Zr6 Zr3 111.6(2) . . ?
O572 Zr6 Zr3 110.7(2) . . ?
O3H Zr6 Zr3 96.08(17) . . ?
O4H Zr6 Zr3 38.23(18) . . ?
Zr2 Zr6 Zr3 60.59(3) . . ?
O3O Zr6 Zr4 31.7(2) . . ?
O4O Zr6 Zr4 83.7(2) . . ?
O671 Zr6 Zr4 165.1(2) . . ?
O771 Zr6 Zr4 74.2(2) . . ?
O871 Zr6 Zr4 109.2(2) . . ?
O572 Zr6 Zr4 110.9(2) . . ?
O3H Zr6 Zr4 38.26(17) . . ?
O4H Zr6 Zr4 95.21(18) . . ?
Zr2 Zr6 Zr4 60.49(3) . . ?
Zr3 Zr6 Zr4 90.39(3) . . ?
O3O Zr6 Zr5 31.6(2) . . ?
O4O Zr6 Zr5 83.32(19) . . ?
O671 Zr6 Zr5 111.0(2) . . ?
O771 Zr6 Zr5 109.4(2) . . ?
O871 Zr6 Zr5 74.7(2) . . ?
O572 Zr6 Zr5 165.2(2) . . ?
O3H Zr6 Zr5 95.24(17) . . ?
O4H Zr6 Zr5 38.55(18) . . ?
Zr2 Zr6 Zr5 90.74(3) . . ?
Zr3 Zr6 Zr5 60.09(3) . . ?
Zr4 Zr6 Zr5 60.12(3) . . ?
Zr1 O1O Zr2 117.3(3) . . ?
Zr1 O1O Zr4 116.1(3) . . ?
Zr2 O1O Zr4 116.7(3) . . ?
Zr3 O2O Zr1 116.9(3) . . ?
Zr3 O2O Zr5 117.1(3) . . ?
Zr1 O2O Zr5 117.5(3) . . ?
Zr4 O3O Zr5 117.2(3) . . ?
Zr4 O3O Zr6 116.4(3) . . ?
Zr5 O3O Zr6 116.8(4) . . ?
Zr2 O4O Zr3 117.5(3) . . ?
Zr2 O4O Zr6 115.0(3) . . ?
Zr3 O4O Zr6 116.0(3) . . ?
Zr3 O1H Zr2 105.0(3) . . ?
Zr3 O1H Zr1 99.4(3) . . ?
Zr2 O1H Zr1 97.9(3) . . ?
Zr3 O1H H1H 117.1 . . ?
Zr2 O1H H1H 117.1 . . ?
Zr1 O1H H1H 117.2 . . ?
Zr4 O2H Zr5 104.4(3) . . ?
Zr4 O2H Zr1 98.5(3) . . ?
Zr5 O2H Zr1 98.7(3) . . ?
Zr4 O2H H2H 117.4 . . ?
Zr5 O2H H2H 117.4 . . ?
Zr1 O2H H2H 117.2 . . ?
Zr4 O3H Zr2 105.0(3) . . ?
Zr4 O3H Zr6 100.4(3) . . ?
Zr2 O3H Zr6 98.8(3) . . ?
Zr4 O3H H3H 116.6 . . ?
Zr2 O3H H3H 116.8 . . ?
Zr6 O3H H3H 116.5 . . ?
Zr3 O4H Zr5 105.1(3) . . ?
Zr3 O4H Zr6 100.1(3) . . ?
Zr5 O4H Zr6 99.9(3) . . ?
Zr3 O4H H4H 116.6 . . ?
Zr5 O4H H4H 116.5 . . ?
Zr6 O4H H4H 116.1 . . ?
C16 C11 C12 121.3(11) . . ?
C16 C11 C17 120.4(11) . . ?
C12 C11 C17 118.1(10) . . ?
C13 C12 C11 120.2(12) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 118.9(14) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 120.7(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 118.4(13) . . ?
C16 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
C11 C16 C15 120.4(12) . . ?
C11 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
O171 C17 O172 124.6(11) . . ?
O171 C17 C11 117.2(10) . . ?
O172 C17 C11 118.2(10) . . ?
C17 O171 Zr1 132.9(7) . . ?
C17 O172 Zr2 133.4(7) . . ?
C26 C21 C22 118.5(11) . . ?
C26 C21 C27 121.6(11) . . ?
C22 C21 C27 119.8(11) . . ?
C23 C22 C21 120.4(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 119.8(13) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 121.6(12) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C24 C25 C26 117.9(11) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C21 C26 C25 121.7(12) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
O272 C27 O271 125.5(10) . . ?
O272 C27 C21 117.7(10) . . ?
O271 C27 C21 116.8(10) . . ?
C27 O271 Zr1 133.3(7) . . ?
C27 O272 Zr3 134.1(7) . . ?
C36 C31 C32 119.4(11) . . ?
C36 C31 C37 121.3(11) . . ?
C32 C31 C37 119.3(11) . . ?
C33 C32 C31 119.5(12) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C32 C33 C34 120.5(13) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C33 C34 C35 119.1(12) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 120.9(12) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 120.6(13) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
O372 C37 O371 124.3(10) . . ?
O372 C37 C31 118.0(10) . . ?
O371 C37 C31 117.7(11) . . ?
C37 O371 Zr1 132.3(7) . . ?
C37 O372 Zr4 134.8(7) . . ?
C42 C41 C46 118.9(12) . . ?
C42 C41 C47 120.6(12) . . ?
C46 C41 C47 120.5(11) . . ?
C41 C42 C43 120.0(13) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C44 C43 C42 122.1(14) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C45 119.6(13) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C46 C45 C44 118.5(13) . . ?
C46 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C41 C46 C45 120.9(13) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
O472 C47 O471 123.9(10) . . ?
O472 C47 C41 118.9(11) . . ?
O471 C47 C41 117.2(11) . . ?
C47 O471 Zr1 133.1(8) . . ?
C47 O472 Zr5 136.5(7) . . ?
C52 C51 C56 120.3(11) . . ?
C52 C51 C57 121.8(11) . . ?
C56 C51 C57 117.8(11) . . ?
C53 C52 C51 118.1(13) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 C54 119.3(14) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C55 C54 C53 122.8(13) . . ?
C55 C54 H54 118.6 . . ?
C53 C54 H54 118.6 . . ?
C54 C55 C56 118.5(13) . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C55 C56 C51 120.9(13) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
O571 C57 O572 125.1(10) . . ?
O571 C57 C51 118.4(10) . . ?
O572 C57 C51 116.5(10) . . ?
C57 O571 Zr2 134.0(7) . . ?
C57 O572 Zr6 132.3(7) . . ?
C62 C61 C66 119.0(12) . . ?
C62 C61 C67 122.2(11) . . ?
C66 C61 C67 118.8(10) . . ?
C63 C62 C61 120.8(12) . . ?
C63 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?
C64 C63 C62 119.8(12) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 H63 120.1 . . ?
C63 C64 C65 120.6(13) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 121.9(13) . . ?
C64 C65 H65 119.1 . . ?
C66 C65 H65 119.1 . . ?
C65 C66 C61 118.0(12) . . ?
C65 C66 H66 121.0 . . ?
C61 C66 H66 121.0 . . ?
O671 C67 O672 122.9(10) . . ?
O671 C67 C61 118.3(11) . . ?
O672 C67 C61 118.8(10) . . ?
C67 O671 Zr6 134.6(8) . . ?
C67 O672 Zr3 135.1(7) . . ?
C76 C71 C72 118.8(12) . . ?
C76 C71 C77 120.9(12) . . ?
C72 C71 C77 120.0(12) . . ?
C73 C72 C71 118.2(14) . . ?
C73 C72 H72 120.9 . . ?
C71 C72 H72 120.9 . . ?
C74 C73 C72 121.7(15) . . ?
C74 C73 H73 119.2 . . ?
C72 C73 H73 119.2 . . ?
C75 C74 C73 120.7(14) . . ?
C75 C74 H74 119.6 . . ?
C73 C74 H74 119.6 . . ?
C74 C75 C76 119.5(16) . . ?
C74 C75 H75 120.3 . . ?
C76 C75 H75 120.3 . . ?
C75 C76 C71 120.9(14) . . ?
C75 C76 H76 119.5 . . ?
C71 C76 H76 119.5 . . ?
O772 C77 O771 124.8(11) . . ?
O772 C77 C71 118.7(11) . . ?
O771 C77 C71 116.5(11) . . ?
C77 O771 Zr6 131.1(7) . . ?
C77 O772 Zr4 133.4(8) . . ?
C82 C81 C86 117.4(11) . . ?
C82 C81 C87 121.7(11) . . ?
C86 C81 C87 120.7(10) . . ?
C81 C82 C83 120.9(13) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 119.9(13) . . ?
C84 C83 H83 120.1 . . ?
C82 C83 H83 120.1 . . ?
C83 C84 C85 120.9(13) . . ?
C83 C84 H84 119.5 . . ?
C85 C84 H84 119.5 . . ?
C84 C85 C86 120.7(13) . . ?
C84 C85 H85 119.6 . . ?
C86 C85 H85 119.6 . . ?
C85 C86 C81 120.2(12) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
O872 C87 O871 126.3(11) . . ?
O872 C87 C81 117.7(10) . . ?
O871 C87 C81 116.0(10) . . ?
C87 O871 Zr6 130.1(7) . . ?
C87 O872 Zr5 134.1(7) . . ?
Zr2 O1W H1W1 124.0 . . ?
Zr2 O1W H1W2 127.9 . . ?
H1W1 O1W H1W2 100.1 . . ?
Zr2 O2W H2W1 120.4 . . ?
Zr2 O2W H2W2 124.2 . . ?
H2W1 O2W H2W2 101.8 . . ?
Zr3 O3W H3W1 127.9 . . ?
Zr3 O3W H3W2 123.0 . . ?
H3W1 O3W H3W2 100.0 . . ?
Zr3 O4W H4W1 121.0 . . ?
Zr3 O4W H4W2 126.2 . . ?
H4W1 O4W H4W2 100.2 . . ?
Zr5 O5W H5W1 144.8 . . ?
Zr5 O5W H5W2 106.3 . . ?
H5W1 O5W H5W2 106.5 . . ?
Zr5 O6W H6W1 123.9 . . ?
Zr5 O6W H6W2 126.1 . . ?
H6W1 O6W H6W2 98.7 . . ?
Zr4 O7W H7W1 128.1 . . ?
Zr4 O7W H7W2 129.0 . . ?
H7W1 O7W H7W2 102.7 . . ?
Zr4 O8W H8W1 117.0 . . ?
Zr4 O8W H8W2 117.0 . . ?
H8W1 O8W H8W2 102.3 . . ?

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
O4S Si1 O1S W12 -61.8(12) . . . . ?
O2S Si1 O1S W12 60.7(13) . . . . ?
O3S Si1 O1S W12 178.3(8) . . . . ?
O4S Si1 O1S W9 54.2(13) . . . . ?
O2S Si1 O1S W9 176.7(9) . . . . ?
O3S Si1 O1S W9 -65.6(12) . . . . ?
O4S Si1 O1S W8 172.8(9) . . . . ?
O2S Si1 O1S W8 -64.7(13) . . . . ?
O3S Si1 O1S W8 52.9(13) . . . . ?
O1S Si1 O2S O35 109.3(14) . . . . ?
O4S Si1 O2S O35 -127.6(13) . . . . ?
O3S Si1 O2S O35 -7.9(16) . . . . ?
O1S Si1 O2S W6 175.9(9) . . . . ?
O4S Si1 O2S W6 -61.1(12) . . . . ?
O3S Si1 O2S W6 58.6(12) . . . . ?
O1S Si1 O2S W7 51.4(11) . . . . ?
O4S Si1 O2S W7 174.5(7) . . . . ?
O3S Si1 O2S W7 -65.8(10) . . . . ?
O1S Si1 O2S W11 -61.0(11) . . . . ?
O4S Si1 O2S W11 62.1(10) . . . . ?
O3S Si1 O2S W11 -178.2(7) . . . . ?
O1S Si1 O3S W2 -61.3(12) . . . . ?
O4S Si1 O3S W2 177.5(8) . . . . ?
O2S Si1 O3S W2 57.1(12) . . . . ?
O1S Si1 O3S W1 178.2(9) . . . . ?
O4S Si1 O3S W1 57.1(11) . . . . ?
O2S Si1 O3S W1 -63.4(12) . . . . ?
O1S Si1 O4S W5 -174.5(8) . . . . ?
O2S Si1 O4S W5 63.5(12) . . . . ?
O3S Si1 O4S W5 -55.6(11) . . . . ?
O1S Si1 O4S W10 59.9(12) . . . . ?
O2S Si1 O4S W10 -62.2(12) . . . . ?
O3S Si1 O4S W10 178.7(8) . . . . ?
O5 W5 O19 W1 154(2) . . . . ?
O33 W5 O19 W1 -105(3) . . . . ?
O34 W5 O19 W1 40(3) . . . . ?
O32 W5 O19 W1 -25(6) . . . . ?
O4S W5 O19 W1 -48(3) . . . . ?
O6 W6 O20 W1 -129(2) . . . . ?
O35 W6 O20 W1 101(2) . . . . ?
O34 W6 O20 W1 -30(2) . . . . ?
O42 W6 O20 W1 29(3) . . . . ?
O2S W6 O20 W1 54(2) . . . . ?
O2 W2 O21 W1 148.7(10) . . . . ?
O37 W2 O21 W1 -88.2(10) . . . . ?
O40 W2 O21 W1 -7(2) . . . . ?
O23 W2 O21 W1 51.9(10) . . . . ?
O3S W2 O21 W1 -2.6(8) . . . . ?
O3 W3 O24 W9 -178.1(10) . . . . ?
O39 W3 O24 W9 -78.7(8) . . . . ?
O23 W3 O24 W9 79.3(8) . . . . ?
O22 W3 O24 W9 -1(2) . . . . ?
O12 W12 O27 W8 164.7(12) . . . . ?
O28 W12 O27 W8 -116.4(13) . . . . ?
O26 W12 O27 W8 67.6(13) . . . . ?
O29 W12 O27 W8 -10(3) . . . . ?
O1S W12 O27 W8 -7.3(11) . . . . ?
W11 W12 O27 W8 -82.7(12) . . . . ?
O12 W12 O28 W11 -158.9(10) . . . . ?
O27 W12 O28 W11 102.6(10) . . . . ?
O29 W12 O28 W11 -56.6(9) . . . . ?
O1S W12 O28 W11 27.6(10) . . . . ?
O10 W10 O29 W12 -150.9(18) . . . . ?
O30 W10 O29 W12 126.1(18) . . . . ?
O32 W10 O29 W12 34(3) . . . . ?
O31 W10 O29 W12 -54.5(18) . . . . ?
O4S W10 O29 W12 52.2(18) . . . . ?
O11 W11 O31 W10 168.5(12) . . . . ?
O42 W11 O31 W10 70.1(10) . . . . ?
O36 W11 O31 W10 -14(2) . . . . ?
O28 W11 O31 W10 -88.3(10) . . . . ?
O2S W11 O31 W10 24.3(11) . . . . ?
W12 W11 O31 W10 -58.0(9) . . . . ?
Si1 O2S O35 W7 -89.5(13) . . . . ?
W6 O2S O35 W7 164.4(7) . . . . ?
W11 O2S O35 W7 80.1(8) . . . . ?
Si1 O2S O35 W6 106.1(12) . . . . ?
W7 O2S O35 W6 -164.4(7) . . . . ?
W11 O2S O35 W6 -84.2(8) . . . . ?
O37 W7 O35 O2S 108.5(9) . . . . ?
O7 W7 O35 O2S -153.0(11) . . . . ?
O36 W7 O35 O2S -42.6(8) . . . . ?
O38 W7 O35 O2S 38.3(19) . . . . ?
O37 W7 O35 W6 150(2) . . . . ?
O7 W7 O35 W6 -112(2) . . . . ?
O36 W7 O35 W6 -1(2) . . . . ?
O38 W7 O35 W6 79(3) . . . . ?
O2S W7 O35 W6 41.1(18) . . . . ?
O37 W7 O36 W11 -17(3) . . . . ?
O7 W7 O36 W11 128(2) . . . . ?
O38 W7 O36 W11 -131.4(19) . . . . ?
O35 W7 O36 W11 26.3(19) . . . . ?
O2S W7 O36 W11 -11.6(16) . . . . ?
O7 W7 O37 W2 139.6(16) . . . . ?
O36 W7 O37 W2 -74.2(18) . . . . ?
O38 W7 O37 W2 35.7(16) . . . . ?
O35 W7 O37 W2 -122.3(16) . . . . ?
O2S W7 O37 W2 -78.3(14) . . . . ?
O2 W2 O37 W7 -115.5(14) . . . . ?
O21 W2 O37 W7 141.6(14) . . . . ?
O40 W2 O37 W7 -15.0(14) . . . . ?
O23 W2 O37 W7 32(2) . . . . ?
O3S W2 O37 W7 67.9(14) . . . . ?
O37 W7 O38 W8 -55.7(11) . . . . ?
O7 W7 O38 W8 -161.8(12) . . . . ?
O36 W7 O38 W8 86.8(10) . . . . ?
O35 W7 O38 W8 7(2) . . . . ?
O2S W7 O38 W8 36.8(11) . . . . ?
O4 W4 O39 W3 -174.2(13) . . . . ?
O33 W4 O39 W3 85.6(10) . . . . ?
O25 W4 O39 W3 -71.8(10) . . . . ?
O30 W4 O39 W3 65(3) . . . . ?
O41 W8 O40 W2 124(3) . . . . ?
O8 W8 O40 W2 -141(3) . . . . ?
O38 W8 O40 W2 -45(3) . . . . ?
O27 W8 O40 W2 26(4) . . . . ?
O1S W8 O40 W2 53(3) . . . . ?
O8 W8 O41 W9 157.9(13) . . . . ?
O40 W8 O41 W9 -75.6(14) . . . . ?
O38 W8 O41 W9 33(6) . . . . ?
O27 W8 O41 W9 69.9(14) . . . . ?
O1S W8 O41 W9 1.8(11) . . . . ?
O11 W11 O42 W6 105(2) . . . . ?
O31 W11 O42 W6 -154(2) . . . . ?
O36 W11 O42 W6 2(2) . . . . ?
O28 W11 O42 W6 -63(3) . . . . ?
O2S W11 O42 W6 -38.7(17) . . . . ?
W12 W11 O42 W6 -72(2) . . . . ?
O6S Si2 O5S W18 -63.2(10) . . . . ?
O7S Si2 O5S W18 57.8(10) . . . . ?
O8S Si2 O5S W18 178.2(7) . . . . ?
O7S Si2 O6S W13 57.0(10) . . . . ?
O5S Si2 O6S W13 177.4(8) . . . . ?
O8S Si2 O6S W13 -63.7(10) . . . . ?
O7S Si2 O6S W14 -61.7(10) . . . . ?
O5S Si2 O6S W14 58.7(10) . . . . ?
O8S Si2 O6S W14 177.6(8) . . . . ?
O6S Si2 O7S W16 58.4(10) . . . . ?
O5S Si2 O7S W16 -62.0(10) . . . . ?
O8S Si2 O7S W16 178.2(7) . . . . ?
O6S Si2 O7S W17 179.8(8) . . . . ?
O5S Si2 O7S W17 59.5(10) . . . . ?
O8S Si2 O7S W17 -60.4(10) . . . . ?
O6S Si2 O7S W15 -61.4(10) . . . . ?
O5S Si2 O7S W15 178.3(7) . . . . ?
O8S Si2 O7S W15 58.5(10) . . . . ?
O14 W14 O45 W17 155.2(10) . . . 2_757 ?
O46 W14 O45 W17 52.7(11) . . . 2_757 ?
O47 W14 O45 W17 -103.2(11) . . . 2_757 ?
O48 W14 O45 W17 -19(2) . . . 2_757 ?
O6S W14 O45 W17 -6.5(9) . . . 2_757 ?
O13 W13 O46 W14 153.0(10) . . . . ?
O54 W13 O46 W14 -106.1(11) . . . . ?
O43 W13 O46 W14 -18.8(19) . . . . ?
O44 W13 O46 W14 53.7(11) . . . . ?
O6S W13 O46 W14 -8.0(9) . . . . ?
O14 W14 O46 W13 -154.8(10) . . . . ?
O45 W14 O46 W13 -52.9(11) . . . . ?
O47 W14 O46 W13 37.2(18) . . . . ?
O48 W14 O46 W13 106.1(11) . . . . ?
O6S W14 O46 W13 7.9(9) . . . . ?
O18 W18 O47 W14 156.9(10) . . . . ?
O43 W18 O47 W14 -27.5(19) 2_757 . . . ?
O49 W18 O47 W14 56.4(11) . . . . ?
O53 W18 O47 W14 -102.3(11) 2_757 . . . ?
O5S W18 O47 W14 -39.6(11) . . . . ?
O14 W14 O47 W18 -156.1(10) . . . . ?
O45 W14 O47 W18 101.5(11) . . . . ?
O46 W14 O47 W18 11.9(19) . . . . ?
O48 W14 O47 W18 -56.4(11) . . . . ?
O6S W14 O47 W18 37.7(11) . . . . ?
O16 W16 O48 W14 -156.4(9) . . . . ?
O51 W16 O48 W14 102.4(10) . . . . ?
O49 W16 O48 W14 -55.5(10) . . . . ?
O50 W16 O48 W14 18.5(19) . . . . ?
O7S W16 O48 W14 39.1(10) . . . . ?
O18 W18 O49 W16 -151.9(10) . . . . ?
O47 W18 O49 W16 -51.8(11) . . . . ?
O43 W18 O49 W16 106.2(11) 2_757 . . . ?
O53 W18 O49 W16 26(2) 2_757 . . . ?
O5S W18 O49 W16 42.9(11) . . . . ?
O17 W17 O50 W16 157.8(11) . . . . ?
O44 W17 O50 W16 -102.9(12) 2_757 . . . ?
O45 W17 O50 W16 -17(2) 2_757 . . . ?
O52 W17 O50 W16 55.2(12) . . . . ?
O7S W17 O50 W16 -6.4(10) . . . . ?
O16 W16 O51 W15 151.9(11) . . . . ?
O48 W16 O51 W15 -105.5(11) . . . . ?
O49 W16 O51 W15 -15(2) . . . . ?
O50 W16 O51 W15 53.2(12) . . . . ?
O7S W16 O51 W15 -7.2(10) . . . . ?
O15 W15 O52 W17 153.0(10) . . . . ?
O53 W15 O52 W17 -103.3(10) . . . . ?
O54 W15 O52 W17 -17(2) . . . . ?
O51 W15 O52 W17 53.9(11) . . . . ?
O7S W15 O52 W17 -5.9(9) . . . . ?
O15 W15 O53 W18 -155.7(10) . . . 2_757 ?
O52 W15 O53 W18 102.2(11) . . . 2_757 ?
O54 W15 O53 W18 -56.1(11) . . . 2_757 ?
O51 W15 O53 W18 13.4(19) . . . 2_757 ?
O7S W15 O53 W18 37.8(11) . . . 2_757 ?
O13 W13 O54 W15 -156.0(11) . . . . ?
O46 W13 O54 W15 102.6(11) . . . . ?
O43 W13 O54 W15 -55.1(12) . . . . ?
O44 W13 O54 W15 19(2) . . . . ?
O6S W13 O54 W15 39.4(12) . . . . ?
C16 C11 C12 C13 0(2) . . . . ?
C17 C11 C12 C13 176.0(12) . . . . ?
C11 C12 C13 C14 -1(2) . . . . ?
C12 C13 C14 C15 4(2) . . . . ?
C13 C14 C15 C16 -5(2) . . . . ?
C12 C11 C16 C15 -1(2) . . . . ?
C17 C11 C16 C15 -176.9(12) . . . . ?
C14 C15 C16 C11 3(2) . . . . ?
C16 C11 C17 O171 1.5(16) . . . . ?
C12 C11 C17 O171 -174.6(11) . . . . ?
C16 C11 C17 O172 -179.0(11) . . . . ?
C12 C11 C17 O172 4.9(16) . . . . ?
O172 C17 O171 Zr1 -17.2(17) . . . . ?
C11 C17 O171 Zr1 162.3(7) . . . . ?
O171 C17 O172 Zr2 19.7(17) . . . . ?
C11 C17 O172 Zr2 -159.7(7) . . . . ?
C26 C21 C22 C23 0.7(19) . . . . ?
C27 C21 C22 C23 -180.0(12) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C25 -1(2) . . . . ?
C23 C24 C25 C26 1(2) . . . . ?
C22 C21 C26 C25 -0.9(19) . . . . ?
C27 C21 C26 C25 179.8(11) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C26 C21 C27 O272 10.2(17) . . . . ?
C22 C21 C27 O272 -169.1(11) . . . . ?
C26 C21 C27 O271 -171.5(11) . . . . ?
C22 C21 C27 O271 9.2(16) . . . . ?
O272 C27 O271 Zr1 -9.4(18) . . . . ?
C21 C27 O271 Zr1 172.5(7) . . . . ?
O271 C27 O272 Zr3 -3.6(18) . . . . ?
C21 C27 O272 Zr3 174.6(7) . . . . ?
C36 C31 C32 C33 -1(2) . . . . ?
C37 C31 C32 C33 -178.8(12) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C34 C35 C36 C31 -1(2) . . . . ?
C32 C31 C36 C35 0(2) . . . . ?
C37 C31 C36 C35 177.8(12) . . . . ?
C36 C31 C37 O372 14.2(17) . . . . ?
C32 C31 C37 O372 -167.9(11) . . . . ?
C36 C31 C37 O371 -165.9(12) . . . . ?
C32 C31 C37 O371 12.0(17) . . . . ?
O372 C37 O371 Zr1 -19.8(17) . . . . ?
C31 C37 O371 Zr1 160.4(8) . . . . ?
O371 C37 O372 Zr4 3.7(17) . . . . ?
C31 C37 O372 Zr4 -176.5(7) . . . . ?
C46 C41 C42 C43 2(2) . . . . ?
C47 C41 C42 C43 -177.4(13) . . . . ?
C41 C42 C43 C44 0(2) . . . . ?
C42 C43 C44 C45 -3(2) . . . . ?
C43 C44 C45 C46 3(3) . . . . ?
C42 C41 C46 C45 -1(2) . . . . ?
C47 C41 C46 C45 177.8(14) . . . . ?
C44 C45 C46 C41 -1(3) . . . . ?
C42 C41 C47 O472 -2.5(19) . . . . ?
C46 C41 C47 O472 178.3(13) . . . . ?
C42 C41 C47 O471 176.9(12) . . . . ?
C46 C41 C47 O471 -2.3(19) . . . . ?
O472 C47 O471 Zr1 12.0(18) . . . . ?
C41 C47 O471 Zr1 -167.4(8) . . . . ?
O471 C47 O472 Zr5 0.0(19) . . . . ?
C41 C47 O472 Zr5 179.4(8) . . . . ?
C56 C51 C52 C53 1(2) . . . . ?
C57 C51 C52 C53 -175.9(12) . . . . ?
C51 C52 C53 C54 1(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 -1(2) . . . . ?
C54 C55 C56 C51 3(2) . . . . ?
C52 C51 C56 C55 -3.4(19) . . . . ?
C57 C51 C56 C55 174.1(11) . . . . ?
C52 C51 C57 O571 -158.5(12) . . . . ?
C56 C51 C57 O571 24.1(16) . . . . ?
C52 C51 C57 O572 22.7(16) . . . . ?
C56 C51 C57 O572 -154.6(10) . . . . ?
O572 C57 O571 Zr2 15.4(16) . . . . ?
C51 C57 O571 Zr2 -163.3(7) . . . . ?
O571 C57 O572 Zr6 -15.1(16) . . . . ?
C51 C57 O572 Zr6 163.6(7) . . . . ?
C66 C61 C62 C63 -2(2) . . . . ?
C67 C61 C62 C63 177.5(12) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C63 C64 C65 C66 -1(3) . . . . ?
C64 C65 C66 C61 -1(2) . . . . ?
C62 C61 C66 C65 2(2) . . . . ?
C67 C61 C66 C65 -177.0(13) . . . . ?
C62 C61 C67 O671 167.0(11) . . . . ?
C66 C61 C67 O671 -13.7(17) . . . . ?
C62 C61 C67 O672 -11.7(18) . . . . ?
C66 C61 C67 O672 167.6(11) . . . . ?
O672 C67 O671 Zr6 -12.9(17) . . . . ?
C61 C67 O671 Zr6 168.5(8) . . . . ?
O671 C67 O672 Zr3 7.1(17) . . . . ?
C61 C67 O672 Zr3 -174.3(7) . . . . ?
C76 C71 C72 C73 1(2) . . . . ?
C77 C71 C72 C73 -173.5(12) . . . . ?
C71 C72 C73 C74 2(2) . . . . ?
C72 C73 C74 C75 -4(3) . . . . ?
C73 C74 C75 C76 3(3) . . . . ?
C74 C75 C76 C71 0(3) . . . . ?
C72 C71 C76 C75 -2(2) . . . . ?
C77 C71 C76 C75 172.4(14) . . . . ?
C76 C71 C77 O772 -0.7(17) . . . . ?
C72 C71 C77 O772 174.1(11) . . . . ?
C76 C71 C77 O771 -179.7(12) . . . . ?
C72 C71 C77 O771 -4.8(17) . . . . ?
O772 C77 O771 Zr6 -28.9(16) . . . . ?
C71 C77 O771 Zr6 150.0(8) . . . . ?
O771 C77 O772 Zr4 13.0(16) . . . . ?
C71 C77 O772 Zr4 -165.9(7) . . . . ?
C86 C81 C82 C83 0.0(18) . . . . ?
C87 C81 C82 C83 175.5(11) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C82 C83 C84 C85 1(2) . . . . ?
C83 C84 C85 C86 -1(2) . . . . ?
C84 C85 C86 C81 0(2) . . . . ?
C82 C81 C86 C85 0.5(18) . . . . ?
C87 C81 C86 C85 -175.1(11) . . . . ?
C82 C81 C87 O872 -170.9(11) . . . . ?
C86 C81 C87 O872 4.4(16) . . . . ?
C82 C81 C87 O871 8.2(16) . . . . ?
C86 C81 C87 O871 -176.5(10) . . . . ?
O872 C87 O871 Zr6 24.3(16) . . . . ?
C81 C87 O871 Zr6 -154.7(7) . . . . ?
O871 C87 O872 Zr5 -11.3(17) . . . . ?
C81 C87 O872 Zr5 167.8(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 O44 0.86 2.08 2.893(14) 158.6 2_756
O2W H2W1 O13 0.89 1.90 2.717(11) 151.7 2_756
O2W H2W2 O8W 0.84 2.57 3.228(11) 135.7 .
O3W H3W1 O16 0.84 2.57 3.346(12) 153.3 2_766
O4W H4W1 O51 0.91 2.23 3.017(16) 144.8 2_766
O6W H6W1 O4 0.89 2.34 2.81(3) 112.9 2_766
O6W H6W1 O7 0.89 2.40 2.87(3) 113.0 1_565
O6W H6W1 O38 0.89 2.35 3.226(17) 169.3 1_565
O7W H7W1 O3 0.86 1.83 2.68(2) 167.1 .
O7W H7W1 O11 0.86 2.00 2.86(3) 170.3 2_756
O8W H8W1 O23 0.86 2.40 3.208(18) 156.0 .
O8W H8W1 O31 0.86 2.03 2.801(17) 149.3 2_756
O8W H8W2 O2 0.86 2.24 2.888(19) 132.4 .
O1W H1W1 O44 0.86 2.08 2.893(14) 158.6 2_756
O2W H2W1 O13 0.89 1.90 2.717(11) 151.7 2_756
O2W H2W2 O8W 0.84 2.57 3.228(11) 135.7 .
O3W H3W1 O16 0.84 2.57 3.346(12) 153.3 2_766
O4W H4W1 O51 0.91 2.23 3.017(16) 144.8 2_766
O6W H6W1 O4 0.89 2.34 2.81(3) 112.9 2_766
O6W H6W1 O7 0.89 2.40 2.87(3) 113.0 1_565
O6W H6W1 O38 0.89 2.35 3.226(17) 169.3 1_565
O7W H7W1 O3 0.86 1.83 2.68(2) 167.1 .
O7W H7W1 O11 0.86 2.00 2.86(3) 170.3 2_756
O8W H8W1 O23 0.86 2.40 3.208(18) 156.0 .
O8W H8W1 O31 0.86 2.03 2.801(17) 149.3 2_756
O8W H8W2 O2 0.86 2.24 2.888(19) 132.4 .

_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.853
_refine_diff_density_min         -1.772
_refine_diff_density_rms         0.243

# start Validation Reply Form
_vrf_PLAT213_compound1           
;
PROBLEM: Atom C44             has ADP max/min Ratio .....        7.6 oblate
RESPONSE: [SiW12O40]4- polyoxometalatek are prone to present a disorder of the
central SiO4 core into two positions related by an inversion centre. This
disorder is also extended to other atoms of the polyoxometalate although modellize
this disorder is very challenging and in most cases not possible. It leads to 
some alerts related with the thermal ellipsoids of the atoms belonging to the 
polyoxometallate but also to some others of the remaining subunits of the structure.
There are also related fourier difference peaks close to some of these atoms
because of the same cause.
;



# start Validation Reply Form
_vrf_PLAT214_compound1           
;
PROBLEM: Atom O24       (Anion/Solvent) ADP max/min Ratio        7.5 prolat
RESPONSE: [SiW12O40]4- polyoxometalatek are prone to present a disorder of the
central SiO4 core into two positions related by an inversion centre. This
disorder is also extended to other atoms of the polyoxometalate although modellize
this disorder is very challenging and in most cases not possible. It leads to 
some alerts related with the thermal ellipsoids of the atoms belonging to the 
polyoxometallate but also to some others of the remaining subunits of the structure.
There are also related fourier difference peaks close to some of these atoms
because of the same cause.
;
_vrf_PLAT974_compound1           
;
PROBLEM: Check Calcd Negative Resid. Density on        W3      -2.62 eA-3  
RESPONSE: [SiW12O40]4- polyoxometalatek are prone to present a disorder of the
central SiO4 core into two positions related by an inversion centre. This
disorder is also extended to other atoms of the polyoxometalate although modellize
this disorder is very challenging and in most cases not possible. It leads to 
some alerts related with the thermal ellipsoids of the atoms belonging to the 
polyoxometallate but also to some others of the remaining subunits of the structure.
There are also related fourier difference peaks close to some of these atoms
because of the same cause.
;
_vrf_PLAT975_compound1           
;
PROBLEM: Check Calcd Resid. Dens.  0.80A   From O11             5.10 eA-3  
RESPONSE: [SiW12O40]4- polyoxometalatek are prone to present a disorder of the
central SiO4 core into two positions related by an inversion centre. This
disorder is also extended to other atoms of the polyoxometalate although modellize
this disorder is very challenging and in most cases not possible. It leads to 
some alerts related with the thermal ellipsoids of the atoms belonging to the 
polyoxometallate but also to some others of the remaining subunits of the structure.
There are also related fourier difference peaks close to some of these atoms
because of the same cause.
;
# end Validation Reply Form
_vrf_PLAT241_compound1           
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        O50 Check 
RESPONSE: The quality of the data did not allow modelling completely the 
disorder present the polyoxometalate entities and this is probably the 
reason for this alert
;
_vrf_PLAT342_compound1           
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02036 Ang.  
RESPONSE: The quality of the data and the unmodelled disorder accounts 
for this alert
;
_vrf_PLAT420_compound1           
;
PROBLEM: D-H Bond Without Acceptor  O1H      --H1H      .     Please Check 
RESPONSE: It is pointing towards one of the pores of the crystal structure 
were the squeeze procedure has removed all the electron density. Therefore,
the solvent molecules that there would be establiching this hydrogen bond 
are missing.
;
_vrf_PLAT934_compound1           
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: They were affected by the shadow of the beam stop
;
