#------------------------------------------------------------------------------
#$Date: 2023-11-30 18:32:54 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/44/4514496.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_4514496
loop_
_publ_author_name
'Ni, Lubin'
'Li, Huan'
'Xu, Hongjie'
'Shen, Chao'
'Liu, Ruzhang'
'Xie, Ju'
'Zhang, Fengmin'
'Chen, Chong'
'Zhao, Hongxia'
'Zuo, Tongfei'
'Diao, Guowang'
_publ_section_title
;
 Self-Assembled Supramolecular Polyoxometalate Hybrid Architecture as a
 Multifunctional Oxidation Catalyst.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              38708
_journal_page_last               38718
_journal_paper_doi               10.1021/acsami.9b12531
_journal_volume                  11
_journal_year                    2019
_chemical_formula_sum            'C126 H210 Cl4 K Na7 O154 Si W12'
_chemical_formula_weight         6765.05
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.114(2)
_cell_length_b                   21.114
_cell_length_c                   44.213(5)
_cell_measurement_reflns_used    9546
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4970
_cell_measurement_theta_min      2.2748
_cell_volume                     17070(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            84290
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.153
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.233
_exptl_absorpt_correction_T_max  0.393
_exptl_absorpt_correction_T_min  0.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details
;
 Flack x determined using 7204 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.031(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         17443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0618P)²+3.7462P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.0925
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                15704
_reflns_number_total             17443
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b12531_si_002.cif
_cod_data_source_block           SiW12_CD
_cod_original_cell_volume        17069(4)
_cod_database_code               4514496
_shelx_shelxl_version_number     2014/7
_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'
'-y, x-y, z'
'-x+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+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'
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
W1 W 0.85159(2) 0.47672(2) 0.71449(2) 0.02972(10) Uani 1 1 d . . .
W2 W 0.72043(2) 0.51993(2) 0.71452(2) 0.02868(9) Uani 1 1 d . . .
W3 W 0.74894(2) 0.44536(2) 0.65226(2) 0.03335(10) Uani 1 1 d . . .
W4 W 0.69313(2) 0.25707(2) 0.78266(2) 0.03562(11) Uani 1 1 d . . .
K1 K 0.6667 0.3333 0.15813(10) 0.0436(9) Uani 1 3 d S T P
Cl1 Cl 0.6667 0.3333 0.1105(2) 0.088(2) Uani 1 3 d S T P
Cl2 Cl 0.7758(4) 0.4124(4) 0.17730(16) 0.128(2) Uani 1 1 d . . .
Si1 Si 0.6667 0.3333 0.71541(8) 0.0103(6) Uani 1 3 d S T P
Na1 Na 0.6667 0.3333 0.2469(7) 0.204(14) Uani 1 3 d S T P
Na2 Na 0.7454(7) 0.4684(9) 0.5626(3) 0.180(6) Uani 1 1 d . . .
Na3 Na 0.5208(2) 0.8673(2) 0.33541(10) 0.0384(9) Uani 1 1 d . . .
O1 O 1.0227(5) 0.7078(6) 0.2698(2) 0.066(3) Uani 1 1 d . . .
H1C H 1.0601 0.7199 0.2803 0.099 Uiso 1 1 calc R U .
O2 O 0.8762(4) 0.6653(4) 0.24971(17) 0.0417(16) Uani 1 1 d . . .
O3 O 0.8074(5) 0.4457(5) 0.2570(2) 0.057(2) Uani 1 1 d . . .
O4 O 0.7210(5) 0.4939(5) 0.2235(2) 0.065(3) Uani 1 1 d . . .
H4B H 0.6960 0.5145 0.2257 0.098 Uiso 1 1 calc R U .
O5 O 0.7506(4) 0.6119(4) 0.25851(16) 0.0369(15) Uani 1 1 d . . .
O6 O 0.8376(5) 0.8114(6) 0.2502(2) 0.075(3) Uani 1 1 d . . .
H6B H 0.8694 0.8033 0.2426 0.112 Uiso 1 1 calc R U .
O7 O 0.6911(4) 0.7473(4) 0.26584(17) 0.0427(17) Uani 1 1 d . . .
O8 O 0.6178(5) 0.5464(5) 0.22668(19) 0.053(2) Uani 1 1 d . . .
H8B H 0.6493 0.5332 0.2266 0.080 Uiso 1 1 calc R U .
O9 O 0.5132(4) 0.5856(6) 0.2499(2) 0.063(3) Uani 1 1 d . . .
H9B H 0.5013 0.5890 0.2677 0.095 Uiso 1 1 calc R U .
O10 O 0.5930(4) 0.6751(3) 0.29663(14) 0.0303(14) Uani 1 1 d . . .
O11 O 0.6024(4) 0.8547(4) 0.30318(17) 0.0403(16) Uani 1 1 d . . .
O12 O 0.5448(3) 0.7720(3) 0.35377(14) 0.0284(13) Uani 1 1 d . . .
O13 O 0.4429(4) 0.5745(4) 0.30765(16) 0.0449(19) Uani 1 1 d . . .
H13C H 0.4654 0.5797 0.2913 0.067 Uiso 1 1 calc R U .
O14 O 0.3891(3) 0.5887(4) 0.36375(16) 0.0353(15) Uani 1 1 d . . .
H14B H 0.4019 0.5894 0.3818 0.053 Uiso 1 1 calc R U .
O15 O 0.5259(4) 0.6837(4) 0.38977(14) 0.0293(13) Uani 1 1 d . . .
O16 O 0.5760(5) 0.8486(4) 0.43001(19) 0.051(2) Uani 1 1 d . . .
H16B H 0.5742 0.8711 0.4147 0.076 Uiso 1 1 calc R U .
O17 O 0.5943(4) 0.7426(4) 0.46738(15) 0.0364(15) Uani 1 1 d . . .
O18 O 0.4123(4) 0.5717(4) 0.42605(19) 0.054(2) Uani 1 1 d . . .
H18B H 0.4087 0.5789 0.4076 0.081 Uiso 1 1 calc R U .
O19 O 0.4710(5) 0.5503(5) 0.4827(2) 0.065(3) Uani 1 1 d . . .
H19C H 0.5081 0.5500 0.4894 0.098 Uiso 1 1 calc R U .
O20 O 0.6144(4) 0.6441(4) 0.46952(14) 0.0332(14) Uani 1 1 d . . .
O21 O 0.7652(8) 0.7979(6) 0.5044(3) 0.097(4) Uani 1 1 d . . .
H21B H 0.7816 0.8431 0.5027 0.145 Uiso 1 1 calc R U .
O22 O 0.7943(4) 0.6821(5) 0.4971(2) 0.052(2) Uani 1 1 d . . .
O23 O 0.5757(5) 0.5224(4) 0.50806(19) 0.0490(19) Uani 1 1 d . . .
H23B H 0.5455 0.5321 0.4999 0.073 Uiso 1 1 calc R U .
O24 O 0.6908(6) 0.4885(6) 0.5171(2) 0.063(3) Uani 1 1 d . . .
O25 O 0.7822(4) 0.5806(5) 0.47117(16) 0.0471(19) Uani 1 1 d . . .
O26 O 0.9691(8) 0.6804(9) 0.4918(3) 0.115(5) Uani 1 1 d . . .
H26B H 1.0079 0.6787 0.4907 0.173 Uiso 1 1 calc R U .
O27 O 0.9464(4) 0.5793(5) 0.44606(19) 0.0502(19) Uani 1 1 d . . .
O28 O 0.7307(6) 0.4303(6) 0.4688(3) 0.076(3) Uani 1 1 d . . .
H28B H 0.7217 0.4514 0.4829 0.113 Uiso 1 1 calc R U .
O29 O 0.8120(6) 0.3861(5) 0.4327(2) 0.073(3) Uani 1 1 d . . .
H29B H 0.8291 0.3901 0.4152 0.109 Uiso 1 1 calc R U .
O30 O 0.8909(4) 0.5167(4) 0.40118(16) 0.0409(16) Uani 1 1 d . . .
O31 O 1.0784(4) 0.6426(5) 0.38242(18) 0.0454(18) Uani 1 1 d . . .
H31C H 1.1029 0.6680 0.3972 0.068 Uiso 1 1 calc R U .
O32 O 0.9961(4) 0.5900(4) 0.33196(16) 0.0359(15) Uani 1 1 d . . .
O33 O 0.8650(6) 0.3881(5) 0.3714(2) 0.063(2) Uani 1 1 d . . .
H33B H 0.8506 0.3897 0.3890 0.095 Uiso 1 1 calc R U .
O34 O 0.8709(5) 0.4036(5) 0.30517(18) 0.054(2) Uani 1 1 d . . .
H34B H 0.8565 0.4231 0.2924 0.081 Uiso 1 1 calc R U .
O35 O 0.8875(4) 0.5414(4) 0.30422(16) 0.0369(15) Uani 1 1 d . . .
O36 O 0.7465(4) 0.3539(4) 0.7992(2) 0.0474(18) Uani 1 1 d . . .
O37 O 0.7095(5) 0.2101(5) 0.80984(18) 0.052(2) Uani 1 1 d . . .
O38 O 0.7719(4) 0.2846(4) 0.75523(15) 0.0400(16) Uani 1 1 d . . .
O39 O 0.6340(4) 0.1823(4) 0.75538(16) 0.0382(16) Uani 1 1 d . . .
O40 O 0.6667 0.3333 0.7531(2) 0.027(2) Uani 1 3 d S T P
O41 O 0.6184(3) 0.4578(3) 0.71048(16) 0.0319(14) Uani 1 1 d . . .
O42 O 0.7261(3) 0.4147(3) 0.70397(16) 0.0305(14) Uani 1 1 d . . .
O43 O 0.9445(4) 0.5289(4) 0.7186(2) 0.0471(19) Uani 1 1 d . . .
O44 O 0.8222(4) 0.5484(4) 0.71769(17) 0.0361(15) Uani 1 1 d . . .
O45 O 0.7259(4) 0.6032(4) 0.7189(2) 0.0460(18) Uani 1 1 d . . .
O46 O 0.7359(4) 0.5198(4) 0.67182(16) 0.0379(16) Uani 1 1 d . . .
O47 O 0.8419(4) 0.4822(4) 0.67166(17) 0.0386(16) Uani 1 1 d . . .
O48 O 0.7456(4) 0.3550(4) 0.64761(16) 0.0362(15) Uani 1 1 d . . .
O49 O 0.7754(4) 0.4836(5) 0.61737(18) 0.0478(19) Uani 1 1 d . . .
O50 O 0.8256(9) 0.6050(9) 0.5710(3) 0.119(5) Uani 1 1 d . . .
O51 O 0.8522(13) 0.4611(13) 0.5430(4) 0.166(9) Uani 1 1 d . . .
C1 C 0.9649(6) 0.7027(6) 0.2887(3) 0.052(3) Uani 1 1 d . . .
H1A H 0.9661 0.7501 0.2887 0.062 Uiso 1 1 calc R U .
H1B H 0.9728 0.6921 0.3098 0.062 Uiso 1 1 calc R U .
C2 C 0.8906(5) 0.6431(6) 0.2779(2) 0.037(2) Uani 1 1 d . . .
H2A H 0.8531 0.6394 0.2927 0.044 Uiso 1 1 calc R U .
C3 C 0.8841(6) 0.5683(6) 0.2755(2) 0.037(2) Uani 1 1 d . . .
H3A H 0.9237 0.5710 0.2622 0.044 Uiso 1 1 calc R U .
C4 C 0.8083(6) 0.5123(6) 0.2627(3) 0.041(2) Uani 1 1 d . . .
H4A H 0.7699 0.5035 0.2779 0.049 Uiso 1 1 calc R U .
C5 C 0.7933(7) 0.5412(7) 0.2340(3) 0.048(3) Uani 1 1 d . . .
H5A H 0.8280 0.5430 0.2181 0.058 Uiso 1 1 calc R U .
C6 C 0.8055(7) 0.6176(7) 0.2379(2) 0.046(3) Uani 1 1 d . . .
H6A H 0.7996 0.6366 0.2180 0.055 Uiso 1 1 calc R U .
C7 C 0.8115(6) 0.7721(6) 0.2766(3) 0.046(3) Uani 1 1 d . . .
H7A H 0.8172 0.8061 0.2931 0.056 Uiso 1 1 calc R U .
H7B H 0.8417 0.7497 0.2817 0.056 Uiso 1 1 calc R U .
C8 C 0.7322(5) 0.7124(5) 0.2748(2) 0.034(2) Uani 1 1 d . . .
H8A H 0.7153 0.6895 0.2952 0.040 Uiso 1 1 calc R U .
C9 C 0.7148(5) 0.6533(6) 0.2513(2) 0.033(2) Uani 1 1 d . . .
H9A H 0.7310 0.6763 0.2309 0.040 Uiso 1 1 calc R U .
C10 C 0.6340(6) 0.5986(6) 0.2506(2) 0.039(2) Uani 1 1 d . . .
H10A H 0.6193 0.5721 0.2704 0.046 Uiso 1 1 calc R U .
C11 C 0.5901(6) 0.6374(7) 0.2455(3) 0.048(3) Uani 1 1 d . . .
H11A H 0.5979 0.6559 0.2242 0.057 Uiso 1 1 calc R U .
C12 C 0.6138(6) 0.7008(6) 0.2669(2) 0.039(2) Uani 1 1 d . . .
H12A H 0.5898 0.7295 0.2609 0.047 Uiso 1 1 calc R U .
C13 C 0.6457(5) 0.8326(5) 0.3202(2) 0.035(2) Uani 1 1 d . . .
H13A H 0.6734 0.8690 0.3362 0.042 Uiso 1 1 calc R U .
H13B H 0.6809 0.8282 0.3069 0.042 Uiso 1 1 calc R U .
C14 C 0.5932(5) 0.7589(5) 0.3344(2) 0.0278(18) Uani 1 1 d . . .
H14A H 0.6218 0.7434 0.3474 0.033 Uiso 1 1 calc R U .
C15 C 0.5472(5) 0.6974(5) 0.3125(2) 0.0270(18) Uani 1 1 d . . .
H15A H 0.5231 0.7143 0.2976 0.032 Uiso 1 1 calc R U .
C16 C 0.4903(5) 0.6310(5) 0.3288(2) 0.0298(19) Uani 1 1 d . . .
H16A H 0.5152 0.6115 0.3419 0.036 Uiso 1 1 calc R U .
C17 C 0.4438(5) 0.6504(4) 0.34837(19) 0.0252(17) Uani 1 1 d . . .
H17A H 0.4192 0.6696 0.3349 0.030 Uiso 1 1 calc R U .
C18 C 0.4933(4) 0.7113(5) 0.3704(2) 0.0245(17) Uani 1 1 d . . .
H18A H 0.4627 0.7259 0.3826 0.029 Uiso 1 1 calc R U .
C19 C 0.6273(5) 0.8239(5) 0.4249(2) 0.0322(19) Uani 1 1 d . . .
H19A H 0.6726 0.8552 0.4364 0.039 Uiso 1 1 calc R U .
H19B H 0.6401 0.8291 0.4031 0.039 Uiso 1 1 calc R U .
C20 C 0.5967(5) 0.7441(5) 0.4343(2) 0.0290(19) Uani 1 1 d . . .
H20A H 0.6313 0.7276 0.4275 0.035 Uiso 1 1 calc R U .
C21 C 0.5211(5) 0.6917(5) 0.4217(2) 0.0278(18) Uani 1 1 d . . .
H21A H 0.4882 0.7122 0.4256 0.033 Uiso 1 1 calc R U .
C22 C 0.4874(5) 0.6160(6) 0.4355(2) 0.038(2) Uani 1 1 d . . .
H22A H 0.5154 0.5923 0.4281 0.046 Uiso 1 1 calc R U .
C23 C 0.4925(5) 0.6200(6) 0.4696(2) 0.039(2) Uani 1 1 d . . .
H23A H 0.4594 0.6375 0.4774 0.047 Uiso 1 1 calc R U .
C24 C 0.5709(6) 0.6736(6) 0.4798(2) 0.038(2) Uani 1 1 d . . .
H24A H 0.5729 0.6771 0.5024 0.046 Uiso 1 1 calc R U .
C25 C 0.7683(8) 0.7685(8) 0.4759(4) 0.066(4) Uani 1 1 d . . .
H25A H 0.8194 0.7946 0.4685 0.080 Uiso 1 1 calc R U .
H25B H 0.7379 0.7770 0.4613 0.080 Uiso 1 1 calc R U .
C26 C 0.7429(6) 0.6902(6) 0.4773(3) 0.043(2) Uani 1 1 d . . .
H26A H 0.7453 0.6727 0.4565 0.052 Uiso 1 1 calc R U .
C27 C 0.6663(5) 0.6430(5) 0.4898(2) 0.033(2) Uani 1 1 d . . .
H27A H 0.6627 0.6635 0.5097 0.039 Uiso 1 1 calc R U .
C28 C 0.6472(6) 0.5665(6) 0.4941(2) 0.037(2) Uani 1 1 d . . .
H28A H 0.6469 0.5450 0.4740 0.044 Uiso 1 1 calc R U .
C29 C 0.7065(7) 0.5637(7) 0.5145(3) 0.046(3) Uani 1 1 d . . .
H29A H 0.7054 0.5827 0.5350 0.055 Uiso 1 1 calc R U .
C30 C 0.7817(7) 0.6125(8) 0.5003(3) 0.057(3) Uani 1 1 d . . .
H30A H 0.8202 0.6130 0.5136 0.068 Uiso 1 1 calc R U .
C31 C 0.9451(10) 0.6809(10) 0.4641(4) 0.079(5) Uani 1 1 d . . .
H31A H 0.9879 0.7102 0.4510 0.095 Uiso 1 1 calc R U .
H31B H 0.9161 0.7060 0.4649 0.095 Uiso 1 1 calc R U .
C32 C 0.8988(6) 0.6067(7) 0.4497(3) 0.046(3) Uani 1 1 d . . .
H32A H 0.8826 0.6135 0.4293 0.055 Uiso 1 1 calc R U .
C33 C 0.8330(6) 0.5561(7) 0.4678(2) 0.042(2) Uani 1 1 d . . .
H33A H 0.8489 0.5490 0.4882 0.051 Uiso 1 1 calc R U .
C34 C 0.7910(7) 0.4824(7) 0.4519(3) 0.050(3) Uani 1 1 d . . .
H34A H 0.7739 0.4891 0.4317 0.060 Uiso 1 1 calc R U .
C35 C 0.8484(7) 0.4552(7) 0.4474(3) 0.054(3) Uani 1 1 d . . .
H35A H 0.8647 0.4485 0.4678 0.064 Uiso 1 1 calc R U .
C36 C 0.9124(7) 0.5111(7) 0.4311(3) 0.048(3) Uani 1 1 d . . .
H36A H 0.9487 0.4941 0.4297 0.057 Uiso 1 1 calc R U .
C37 C 1.0207(6) 0.6545(6) 0.3771(2) 0.040(2) Uani 1 1 d . . .
H37A H 1.0378 0.7001 0.3654 0.048 Uiso 1 1 calc R U .
H37B H 1.0007 0.6598 0.3966 0.048 Uiso 1 1 calc R U .
C38 C 0.9629(5) 0.5913(5) 0.3600(2) 0.0317(19) Uani 1 1 d . . .
H38A H 0.9215 0.6003 0.3558 0.038 Uiso 1 1 calc R U .
C39 C 0.9337(6) 0.5185(5) 0.3760(2) 0.035(2) Uani 1 1 d . . .
H39A H 0.9756 0.5129 0.3833 0.042 Uiso 1 1 calc R U .
C40 C 0.8841(6) 0.4540(6) 0.3561(3) 0.043(2) Uani 1 1 d . . .
H40A H 0.8384 0.4557 0.3520 0.051 Uiso 1 1 calc R U .
C41 C 0.9214(7) 0.4589(6) 0.3261(3) 0.044(2) Uani 1 1 d . . .
H41A H 0.9640 0.4515 0.3297 0.052 Uiso 1 1 calc R U .
C42 C 0.9484(5) 0.5342(6) 0.3113(2) 0.034(2) Uani 1 1 d . . .
H42A H 0.9758 0.5376 0.2924 0.040 Uiso 1 1 calc R U .
O52 O 0.3277(7) 0.4289(7) 0.4875(3) 0.097(4) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 '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
O43 W1 O41 101.3(3) . 3_665
O43 W1 O44 101.8(3) . .
O41 W1 O44 156.9(3) 3_665 .
O43 W1 O47 100.9(4) . .
O41 W1 O47 90.6(3) 3_665 .
O44 W1 O47 86.4(3) . .
O43 W1 O39 103.0(4) . 2_655
O41 W1 O39 87.8(3) 3_665 2_655
O44 W1 O39 85.6(3) . 2_655
O47 W1 O39 155.8(3) . 2_655
O43 W1 O42 173.1(3) . .
O41 W1 O42 82.7(2) 3_665 .
O44 W1 O42 74.5(3) . .
O47 W1 O42 73.2(3) . .
O39 W1 O42 82.6(3) 2_655 .
O45 W2 O41 101.0(3) . .
O45 W2 O38 103.1(4) . 2_655
O41 W2 O38 90.0(3) . 2_655
O45 W2 O46 100.8(4) . .
O41 W2 O46 92.4(3) . .
O38 W2 O46 155.0(3) 2_655 .
O45 W2 O44 100.3(3) . .
O41 W2 O44 158.7(3) . .
O38 W2 O44 84.1(3) 2_655 .
O46 W2 O44 84.7(3) . .
O45 W2 O42 172.2(3) . .
O41 W2 O42 84.5(2) . .
O38 W2 O42 82.2(3) 2_655 .
O46 W2 O42 73.3(3) . .
O44 W2 O42 74.4(3) . .
O49 W3 O48 102.6(4) . .
O49 W3 O48 101.3(4) . 2_655
O48 W3 O48 85.7(4) . 2_655
O49 W3 O47 100.7(4) . .
O48 W3 O47 88.4(3) . .
O48 W3 O47 158.0(3) 2_655 .
O49 W3 O46 99.6(4) . .
O48 W3 O46 157.6(3) . .
O48 W3 O46 87.3(3) 2_655 .
O47 W3 O46 90.2(3) . .
O49 W3 O42 169.4(3) . .
O48 W3 O42 85.9(3) . .
O48 W3 O42 85.6(3) 2_655 .
O47 W3 O42 72.8(3) . .
O46 W3 O42 72.3(3) . .
O37 W4 O39 101.9(4) . .
O37 W4 O38 103.2(4) . .
O39 W4 O38 87.7(3) . .
O37 W4 O36 99.8(4) . 3_665
O39 W4 O36 89.7(4) . 3_665
O38 W4 O36 156.9(3) . 3_665
O37 W4 O36 99.7(4) . .
O39 W4 O36 158.3(3) . .
O38 W4 O36 87.7(4) . .
O36 W4 O36 86.4(5) 3_665 .
O37 W4 O40 168.8(4) . .
O39 W4 O40 86.2(3) . .
O38 W4 O40 84.6(3) . .
O36 W4 O40 72.3(3) 3_665 .
O36 W4 O40 72.3(3) . .
Cl1 K1 Cl2 112.3(2) . 3_665
Cl1 K1 Cl2 112.3(2) . 2_655
Cl2 K1 Cl2 106.5(2) 3_665 2_655
Cl1 K1 Cl2 112.3(2) . .
Cl2 K1 Cl2 106.4(2) 3_665 .
Cl2 K1 Cl2 106.5(2) 2_655 .
Cl1 K1 Na1 180.0 . .
Cl2 K1 Na1 67.7(2) 3_665 .
Cl2 K1 Na1 67.7(2) 2_655 .
Cl2 K1 Na1 67.7(2) . .
O42 Si1 O42 110.7(3) 3_665 2_655
O42 Si1 O42 110.7(3) 3_665 .
O42 Si1 O42 110.7(3) 2_655 .
O42 Si1 O40 108.2(3) 3_665 .
O42 Si1 O40 108.2(3) 2_655 .
O42 Si1 O40 108.2(3) . .
O3 Na1 O3 117.4(4) 3_665 .
O3 Na1 O3 117.4(4) 3_665 2_655
O3 Na1 O3 117.4(4) . 2_655
O3 Na1 K1 99.4(7) 3_665 .
O3 Na1 K1 99.4(7) . .
O3 Na1 K1 99.4(7) 2_655 .
O24 Na2 O49 152.5(9) . .
O24 Na2 O51 104.1(7) . .
O49 Na2 O51 99.5(6) . .
O24 Na2 O50 91.6(7) . .
O49 Na2 O50 74.2(6) . .
O51 Na2 O50 90.7(8) . .
O24 Na2 O6 74.9(5) . 6_565
O49 Na2 O6 79.8(6) . 6_565
O51 Na2 O6 172.5(9) . 6_565
O50 Na2 O6 81.9(7) . 6_565
O31 Na3 O11 117.7(3) 3_675 .
O31 Na3 O13 125.8(3) 3_675 2_665
O11 Na3 O13 111.2(3) . 2_665
O31 Na3 O14 81.3(3) 3_675 2_665
O11 Na3 O14 143.4(3) . 2_665
O13 Na3 O14 72.6(3) 2_665 2_665
O31 Na3 O12 85.2(3) 3_675 .
O11 Na3 O12 69.1(2) . .
O13 Na3 O12 135.0(3) 2_665 .
O14 Na3 O12 82.9(2) 2_665 .
O31 Na3 O32 67.9(3) 3_675 3_675
O11 Na3 O32 91.7(3) . 3_675
O13 Na3 O32 89.7(3) 2_665 3_675
O14 Na3 O32 125.0(3) 2_665 3_675
O12 Na3 O32 134.9(3) . 3_675
O31 Na3 C37 26.3(3) 3_675 3_675
O11 Na3 C37 97.0(3) . 3_675
O13 Na3 C37 130.9(3) 2_665 3_675
O14 Na3 C37 107.3(3) 2_665 3_675
O12 Na3 C37 91.9(3) . 3_675
O32 Na3 C37 48.9(3) 3_675 3_675
C1 O1 H1C 109.5 . .
C2 O2 C6 114.5(8) . .
C4 O3 Na1 110.9(7) . .
C5 O4 H4B 109.5 . .
C6 O5 C9 117.0(8) . .
C7 O6 Na2 136.4(9) . 8_654
C7 O6 H6B 109.5 . .
Na2 O6 H6B 107.1 8_654 .
C12 O7 C8 114.4(8) . .
C10 O8 H8B 109.5 . .
C11 O9 H9B 109.5 . .
C12 O10 C15 117.3(7) . .
C13 O11 Na3 109.9(6) . .
C18 O12 C14 115.4(6) . .
C18 O12 Na3 122.6(5) . .
C14 O12 Na3 114.5(5) . .
C16 O13 Na3 108.2(5) . 3_565
C16 O13 H13C 109.5 . .
Na3 O13 H13C 138.2 3_565 .
C17 O14 Na3 112.4(5) . 3_565
C17 O14 H14B 109.5 . .
Na3 O14 H14B 118.8 3_565 .
C18 O15 C21 118.5(7) . .
C19 O16 H16B 109.5 . .
C24 O17 C20 113.9(7) . .
C22 O18 H18B 109.5 . .
C23 O19 H19C 109.5 . .
C24 O20 C27 118.6(7) . .
C25 O21 H21B 109.5 . .
C30 O22 C26 115.6(9) . .
C28 O23 H23B 109.5 . .
C29 O24 Na2 112.6(9) . .
C33 O25 C30 116.5(8) . .
C31 O26 H26B 109.5 . .
C32 O27 C36 111.9(9) . .
C34 O28 H28B 109.5 . .
C35 O29 H29B 109.5 . .
C36 O30 C39 120.3(8) . .
C37 O31 Na3 105.5(6) . 2_765
C37 O31 H31C 109.5 . .
Na3 O31 H31C 121.1 2_765 .
C38 O32 C42 114.7(7) . .
C38 O32 Na3 112.4(5) . 2_765
C42 O32 Na3 128.9(5) . 2_765
C40 O33 H33B 109.5 . .
C41 O34 H34B 109.5 . .
C42 O35 C3 118.6(8) . .
W4 O36 W4 123.4(4) 2_655 .
W4 O38 W2 146.0(4) . 3_665
W4 O39 W1 144.8(4) . 3_665
Si1 O40 W4 123.8(2) . 2_655
Si1 O40 W4 123.8(2) . 3_665
W4 O40 W4 92.0(3) 2_655 3_665
Si1 O40 W4 123.8(2) . .
W4 O40 W4 92.0(3) 2_655 .
W4 O40 W4 92.0(3) 3_665 .
W2 O41 W1 160.6(4) . 2_655
Si1 O42 W2 124.5(3) . .
Si1 O42 W1 126.2(4) . .
W2 O42 W1 90.6(2) . .
Si1 O42 W3 122.5(4) . .
W2 O42 W3 91.9(2) . .
W1 O42 W3 91.1(2) . .
W1 O44 W2 120.1(4) . .
W2 O46 W3 122.4(3) . .
W3 O47 W1 122.5(4) . .
W3 O48 W3 150.9(4) . 3_665
W3 O49 Na2 145.2(6) . .
O1 C1 C2 111.5(10) . .
O1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
O1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
O2 C2 C1 107.9(9) . .
O2 C2 C3 110.9(8) . .
C1 C2 C3 113.8(9) . .
O2 C2 H2A 108.0 . .
C1 C2 H2A 108.0 . .
C3 C2 H2A 108.0 . .
O35 C3 C2 110.9(8) . .
O35 C3 C4 105.3(9) . .
C2 C3 C4 110.0(8) . .
O35 C3 H3A 110.2 . .
C2 C3 H3A 110.2 . .
C4 C3 H3A 110.2 . .
O3 C4 C5 110.6(9) . .
O3 C4 C3 108.6(9) . .
C5 C4 C3 110.2(10) . .
O3 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
O4 C5 C4 111.1(11) . .
O4 C5 C6 109.6(10) . .
C4 C5 C6 112.2(8) . .
O4 C5 H5A 107.9 . .
C4 C5 H5A 107.9 . .
C6 C5 H5A 107.9 . .
O2 C6 O5 110.2(8) . .
O2 C6 C5 110.9(9) . .
O5 C6 C5 106.5(10) . .
O2 C6 H6A 109.8 . .
O5 C6 H6A 109.8 . .
C5 C6 H6A 109.8 . .
O6 C7 C8 113.7(10) . .
O6 C7 H7A 108.8 . .
C8 C7 H7A 108.8 . .
O6 C7 H7B 108.8 . .
C8 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
O7 C8 C7 106.6(8) . .
O7 C8 C9 105.6(8) . .
C7 C8 C9 115.5(8) . .
O7 C8 H8A 109.6 . .
C7 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
O5 C9 C10 105.9(8) . .
O5 C9 C8 111.2(8) . .
C10 C9 C8 111.1(8) . .
O5 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
O8 C10 C9 110.3(8) . .
O8 C10 C11 109.0(8) . .
C9 C10 C11 110.4(9) . .
O8 C10 H10A 109.0 . .
C9 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
O9 C11 C12 109.6(9) . .
O9 C11 C10 109.0(10) . .
C12 C11 C10 111.3(9) . .
O9 C11 H11A 109.0 . .
C12 C11 H11A 109.0 . .
C10 C11 H11A 109.0 . .
O10 C12 O7 109.0(8) . .
O10 C12 C11 110.1(10) . .
O7 C12 C11 110.4(8) . .
O10 C12 H12A 109.1 . .
O7 C12 H12A 109.1 . .
C11 C12 H12A 109.1 . .
O11 C13 C14 107.1(7) . .
O11 C13 H13A 110.3 . .
C14 C13 H13A 110.3 . .
O11 C13 H13B 110.3 . .
C14 C13 H13B 110.3 . .
H13A C13 H13B 108.6 . .
O12 C14 C15 109.1(7) . .
O12 C14 C13 105.5(7) . .
C15 C14 C13 116.0(8) . .
O12 C14 H14A 108.7 . .
C15 C14 H14A 108.7 . .
C13 C14 H14A 108.7 . .
O10 C15 C16 106.3(7) . .
O10 C15 C14 110.0(7) . .
C16 C15 C14 111.4(7) . .
O10 C15 H15A 109.7 . .
C16 C15 H15A 109.7 . .
C14 C15 H15A 109.7 . .
O13 C16 C15 111.2(8) . .
O13 C16 C17 108.5(7) . .
C15 C16 C17 110.3(7) . .
O13 C16 H16A 108.9 . .
C15 C16 H16A 108.9 . .
C17 C16 H16A 108.9 . .
O14 C17 C16 111.7(7) . .
O14 C17 C18 111.6(7) . .
C16 C17 C18 109.2(7) . .
O14 C17 H17A 108.1 . .
C16 C17 H17A 108.1 . .
C18 C17 H17A 108.1 . .
O15 C18 O12 112.6(7) . .
O15 C18 C17 108.1(7) . .
O12 C18 C17 109.0(7) . .
O15 C18 H18A 109.1 . .
O12 C18 H18A 109.1 . .
C17 C18 H18A 109.1 . .
O16 C19 C20 112.1(8) . .
O16 C19 H19A 109.2 . .
C20 C19 H19A 109.2 . .
O16 C19 H19B 109.2 . .
C20 C19 H19B 109.2 . .
H19A C19 H19B 107.9 . .
O17 C20 C21 109.9(7) . .
O17 C20 C19 106.7(8) . .
C21 C20 C19 114.2(7) . .
O17 C20 H20A 108.6 . .
C21 C20 H20A 108.6 . .
C19 C20 H20A 108.6 . .
O15 C21 C22 107.3(7) . .
O15 C21 C20 109.8(7) . .
C22 C21 C20 112.7(7) . .
O15 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
C20 C21 H21A 109.0 . .
O18 C22 C23 110.4(8) . .
O18 C22 C21 110.6(8) . .
C23 C22 C21 111.1(8) . .
O18 C22 H22A 108.2 . .
C23 C22 H22A 108.2 . .
C21 C22 H22A 108.2 . .
O19 C23 C22 111.5(10) . .
O19 C23 C24 108.2(8) . .
C22 C23 C24 110.7(8) . .
O19 C23 H23A 108.8 . .
C22 C23 H23A 108.8 . .
C24 C23 H23A 108.8 . .
O17 C24 O20 111.3(8) . .
O17 C24 C23 110.2(8) . .
O20 C24 C23 106.2(9) . .
O17 C24 H24A 109.7 . .
O20 C24 H24A 109.7 . .
C23 C24 H24A 109.7 . .
O21 C25 C26 112.9(11) . .
O21 C25 H25A 109.0 . .
C26 C25 H25A 109.0 . .
O21 C25 H25B 109.0 . .
C26 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
C25 C26 O22 106.3(10) . .
C25 C26 C27 115.2(11) . .
O22 C26 C27 108.2(8) . .
C25 C26 H26A 109.0 . .
O22 C26 H26A 109.0 . .
C27 C26 H26A 109.0 . .
O20 C27 C28 108.1(8) . .
O20 C27 C26 109.6(8) . .
C28 C27 C26 112.8(9) . .
O20 C27 H27A 108.8 . .
C28 C27 H27A 108.8 . .
C26 C27 H27A 108.8 . .
O23 C28 C27 112.7(9) . .
O23 C28 C29 109.1(8) . .
C27 C28 C29 109.5(9) . .
O23 C28 H28A 108.5 . .
C27 C28 H28A 108.5 . .
C29 C28 H28A 108.5 . .
O24 C29 C30 111.2(9) . .
O24 C29 C28 109.7(10) . .
C30 C29 C28 108.7(9) . .
O24 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
C28 C29 H29A 109.0 . .
O22 C30 O25 111.2(10) . .
O22 C30 C29 110.4(9) . .
O25 C30 C29 107.2(11) . .
O22 C30 H30A 109.3 . .
O25 C30 H30A 109.3 . .
C29 C30 H30A 109.3 . .
O26 C31 C32 115.7(16) . .
O26 C31 H31A 108.4 . .
C32 C31 H31A 108.4 . .
O26 C31 H31B 108.4 . .
C32 C31 H31B 108.4 . .
H31A C31 H31B 107.4 . .
O27 C32 C33 111.6(10) . .
O27 C32 C31 104.6(11) . .
C33 C32 C31 113.8(11) . .
O27 C32 H32A 108.9 . .
C33 C32 H32A 108.9 . .
C31 C32 H32A 108.9 . .
O25 C33 C32 113.5(10) . .
O25 C33 C34 105.2(9) . .
C32 C33 C34 110.1(9) . .
O25 C33 H33A 109.3 . .
C32 C33 H33A 109.3 . .
C34 C33 H33A 109.3 . .
O28 C34 C33 113.1(10) . .
O28 C34 C35 109.8(10) . .
C33 C34 C35 105.4(10) . .
O28 C34 H34A 109.5 . .
C33 C34 H34A 109.5 . .
C35 C34 H34A 109.5 . .
O29 C35 C36 114.2(11) . .
O29 C35 C34 107.9(11) . .
C36 C35 C34 109.5(10) . .
O29 C35 H35A 108.4 . .
C36 C35 H35A 108.4 . .
C34 C35 H35A 108.4 . .
O27 C36 O30 111.9(9) . .
O27 C36 C35 112.7(10) . .
O30 C36 C35 108.7(11) . .
O27 C36 H36A 107.8 . .
O30 C36 H36A 107.8 . .
C35 C36 H36A 107.8 . .
O31 C37 C38 109.1(9) . .
O31 C37 Na3 48.3(5) . 2_765
C38 C37 Na3 88.6(6) . 2_765
O31 C37 H37A 109.9 . .
C38 C37 H37A 109.9 . .
Na3 C37 H37A 77.3 2_765 .
O31 C37 H37B 109.9 . .
C38 C37 H37B 109.9 . .
Na3 C37 H37B 156.4 2_765 .
H37A C37 H37B 108.3 . .
O32 C38 C37 105.6(8) . .
O32 C38 C39 109.8(8) . .
C37 C38 C39 113.9(8) . .
O32 C38 H38A 109.1 . .
C37 C38 H38A 109.1 . .
C39 C38 H38A 109.1 . .
O30 C39 C38 108.8(8) . .
O30 C39 C40 106.6(8) . .
C38 C39 C40 112.7(8) . .
O30 C39 H39A 109.6 . .
C38 C39 H39A 109.6 . .
C40 C39 H39A 109.6 . .
O33 C40 C41 111.7(9) . .
O33 C40 C39 109.4(9) . .
C41 C40 C39 110.1(9) . .
O33 C40 H40A 108.5 . .
C41 C40 H40A 108.5 . .
C39 C40 H40A 108.5 . .
O34 C41 C40 110.7(9) . .
O34 C41 C42 107.7(9) . .
C40 C41 C42 110.7(8) . .
O34 C41 H41A 109.2 . .
C40 C41 H41A 109.2 . .
C42 C41 H41A 109.2 . .
O35 C42 O32 111.1(8) . .
O35 C42 C41 108.7(8) . .
O32 C42 C41 108.9(8) . .
O35 C42 H42A 109.4 . .
O32 C42 H42A 109.4 . .
C41 C42 H42A 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O43 1.713(7) .
W1 O41 1.901(6) 3_665
W1 O44 1.907(7) .
W1 O47 1.914(7) .
W1 O39 1.919(7) 2_655
W1 O42 2.341(6) .
W2 O45 1.714(7) .
W2 O41 1.889(6) .
W2 O38 1.911(7) 2_655
W2 O46 1.916(7) .
W2 O44 1.924(7) .
W2 O42 2.332(6) .
W3 O49 1.700(7) .
W3 O48 1.885(7) .
W3 O48 1.912(7) 2_655
W3 O47 1.914(7) .
W3 O46 1.931(7) .
W3 O42 2.360(7) .
W4 O37 1.699(7) .
W4 O39 1.881(7) .
W4 O38 1.899(7) .
W4 O36 1.919(8) 3_665
W4 O36 1.919(8) .
W4 O40 2.347(6) .
K1 Cl1 2.108(11) .
K1 Cl2 2.229(7) 3_665
K1 Cl2 2.229(7) 2_655
K1 Cl2 2.229(7) .
K1 Na1 3.92(3) .
Si1 O42 1.620(6) 3_665
Si1 O42 1.620(6) 2_655
Si1 O42 1.620(6) .
Si1 O40 1.667(11) .
Na1 O3 2.759(10) 3_665
Na1 O3 2.759(10) .
Na1 O3 2.759(10) 2_655
Na2 O24 2.456(14) .
Na2 O49 2.485(15) .
Na2 O51 2.49(3) .
Na2 O50 2.54(2) .
Na2 O6 2.72(2) 6_565
Na3 O31 2.329(9) 3_675
Na3 O11 2.353(9) .
Na3 O13 2.367(8) 2_665
Na3 O14 2.375(8) 2_665
Na3 O12 2.447(7) .
Na3 O32 2.503(8) 3_675
Na3 C37 3.007(11) 3_675
O1 C1 1.439(17) .
O1 H1C 0.8400 .
O2 C2 1.418(12) .
O2 C6 1.419(14) .
O3 C4 1.417(12) .
O4 C5 1.421(14) .
O4 H4B 0.8400 .
O5 C6 1.432(13) .
O5 C9 1.449(12) .
O6 C7 1.377(16) .
O6 Na2 2.72(2) 8_654
O6 H6B 0.8400 .
O7 C12 1.424(13) .
O7 C8 1.445(13) .
O8 C10 1.440(13) .
O8 H8B 0.8400 .
O9 C11 1.447(15) .
O9 H9B 0.8400 .
O10 C12 1.407(12) .
O10 C15 1.450(10) .
O11 C13 1.431(13) .
O12 C18 1.404(10) .
O12 C14 1.461(10) .
O13 C16 1.449(11) .
O13 Na3 2.366(8) 3_565
O13 H13C 0.8400 .
O14 C17 1.410(11) .
O14 Na3 2.375(8) 3_565
O14 H14B 0.8400 .
O15 C18 1.396(10) .
O15 C21 1.430(11) .
O16 C19 1.434(12) .
O16 H16B 0.8400 .
O17 C24 1.395(13) .
O17 C20 1.461(11) .
O18 C22 1.442(12) .
O18 H18B 0.8400 .
O19 C23 1.426(13) .
O19 H19C 0.8400 .
O20 C24 1.420(12) .
O20 C27 1.422(12) .
O21 C25 1.42(2) .
O21 H21B 0.8400 .
O22 C30 1.362(16) .
O22 C26 1.471(13) .
O23 C28 1.456(12) .
O23 H23B 0.8400 .
O24 C29 1.455(15) .
O25 C33 1.413(13) .
O25 C30 1.457(15) .
O26 C31 1.33(2) .
O26 H26B 0.8400 .
O27 C32 1.398(14) .
O27 C36 1.411(16) .
O28 C34 1.408(15) .
O28 H28B 0.8400 .
O29 C35 1.422(17) .
O29 H29B 0.8400 .
O30 C36 1.423(14) .
O30 C39 1.423(12) .
O31 C37 1.381(13) .
O31 Na3 2.329(9) 2_765
O31 H31C 0.8400 .
O32 C38 1.430(12) .
O32 C42 1.431(12) .
O32 Na3 2.504(8) 2_765
O33 C40 1.414(13) .
O33 H33B 0.8400 .
O34 C41 1.453(13) .
O34 H34B 0.8400 .
O35 C42 1.406(12) .
O35 C3 1.408(12) .
O36 W4 1.919(8) 2_655
O38 W2 1.912(7) 3_665
O39 W1 1.919(7) 3_665
O40 W4 2.347(6) 2_655
O40 W4 2.347(6) 3_665
O41 W1 1.901(6) 2_655
O48 W3 1.912(7) 3_665
C1 C2 1.515(14) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.520(15) .
C2 H2A 1.0000 .
C3 C4 1.545(15) .
C3 H3A 1.0000 .
C4 C5 1.508(16) .
C4 H4A 1.0000 .
C5 C6 1.512(17) .
C5 H5A 1.0000 .
C6 H6A 1.0000 .
C7 C8 1.514(14) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.521(14) .
C8 H8A 1.0000 .
C9 C10 1.508(14) .
C9 H9A 1.0000 .
C10 C11 1.529(16) .
C10 H10A 1.0000 .
C11 C12 1.507(16) .
C11 H11A 1.0000 .
C12 H12A 1.0000 .
C13 C14 1.523(13) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.519(12) .
C14 H14A 1.0000 .
C15 C16 1.497(13) .
C15 H15A 1.0000 .
C16 C17 1.512(12) .
C16 H16A 1.0000 .
C17 C18 1.533(12) .
C17 H17A 1.0000 .
C18 H18A 1.0000 .
C19 C20 1.532(13) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.523(13) .
C20 H20A 1.0000 .
C21 C22 1.516(14) .
C21 H21A 1.0000 .
C22 C23 1.514(15) .
C22 H22A 1.0000 .
C23 C24 1.532(15) .
C23 H23A 1.0000 .
C24 H24A 1.0000 .
C25 C26 1.460(18) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 C27 1.518(15) .
C26 H26A 1.0000 .
C27 C28 1.468(14) .
C27 H27A 1.0000 .
C28 C29 1.566(16) .
C28 H28A 1.0000 .
C29 C30 1.528(18) .
C29 H29A 1.0000 .
C30 H30A 1.0000 .
C31 C32 1.51(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.492(16) .
C32 H32A 1.0000 .
C33 C34 1.523(18) .
C33 H33A 1.0000 .
C34 C35 1.592(17) .
C34 H34A 1.0000 .
C35 C36 1.463(17) .
C35 H35A 1.0000 .
C36 H36A 1.0000 .
C37 C38 1.489(14) .
C37 Na3 3.007(11) 2_765
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.518(14) .
C38 H38A 1.0000 .
C39 C40 1.519(15) .
C39 H39A 1.0000 .
C40 C41 1.517(16) .
C40 H40A 1.0000 .
C41 C42 1.541(15) .
C41 H41A 1.0000 .
C42 H42A 1.0000 .
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_4
O37 W4 O38 W2 121.9(8) . 3_665
O39 W4 O38 W2 20.1(8) . 3_665
O36 W4 O38 W2 -63.6(13) 3_665 3_665
O36 W4 O38 W2 -138.7(8) . 3_665
O40 W4 O38 W2 -66.2(8) . 3_665
O37 W4 O39 W1 -121.0(7) . 3_665
O38 W4 O39 W1 -18.0(7) . 3_665
O36 W4 O39 W1 139.1(7) 3_665 3_665
O36 W4 O39 W1 59.8(13) . 3_665
O40 W4 O39 W1 66.8(7) . 3_665
O42 Si1 O40 W4 119.3(2) 3_665 2_655
O42 Si1 O40 W4 -120.7(2) 2_655 2_655
O42 Si1 O40 W4 -0.7(2) . 2_655
O42 Si1 O40 W4 -120.7(2) 3_665 3_665
O42 Si1 O40 W4 -0.7(2) 2_655 3_665
O42 Si1 O40 W4 119.3(2) . 3_665
O42 Si1 O40 W4 -0.7(2) 3_665 .
O42 Si1 O40 W4 119.3(2) 2_655 .
O42 Si1 O40 W4 -120.7(2) . .
O45 W2 O41 W1 -141.0(12) . 2_655
O38 W2 O41 W1 -37.6(13) 2_655 2_655
O46 W2 O41 W1 117.5(13) . 2_655
O44 W2 O41 W1 35.9(19) . 2_655
O42 W2 O41 W1 44.6(13) . 2_655
O42 Si1 O42 W2 -179.6(3) 3_665 .
O42 Si1 O42 W2 57.2(7) 2_655 .
O40 Si1 O42 W2 -61.2(4) . .
O42 Si1 O42 W1 -58.4(7) 3_665 .
O42 Si1 O42 W1 178.4(3) 2_655 .
O40 Si1 O42 W1 60.0(4) . .
O42 Si1 O42 W3 61.4(4) 3_665 .
O42 Si1 O42 W3 -61.8(4) 2_655 .
O40 Si1 O42 W3 179.8(2) . .
O49 W3 O48 W3 -131.2(8) . 3_665
O48 W3 O48 W3 -30.6(10) 2_655 3_665
O47 W3 O48 W3 128.2(8) . 3_665
O46 W3 O48 W3 41.5(14) . 3_665
O42 W3 O48 W3 55.3(8) . 3_665
O48 W3 O49 Na2 58.2(11) . .
O48 W3 O49 Na2 -29.9(11) 2_655 .
O47 W3 O49 Na2 149.0(10) . .
O46 W3 O49 Na2 -119.0(10) . .
O42 W3 O49 Na2 -159.3(14) . .
C6 O2 C2 C1 -175.0(10) . .
C6 O2 C2 C3 59.8(11) . .
O1 C1 C2 O2 -67.7(12) . .
O1 C1 C2 C3 55.8(13) . .
C42 O35 C3 C2 -112.6(9) . .
C42 O35 C3 C4 128.5(9) . .
O2 C2 C3 O35 -171.1(8) . .
C1 C2 C3 O35 67.0(12) . .
O2 C2 C3 C4 -55.0(11) . .
C1 C2 C3 C4 -176.8(10) . .
Na1 O3 C4 C5 -72.1(13) . .
Na1 O3 C4 C3 166.8(10) . .
O35 C3 C4 O3 -67.7(11) . .
C2 C3 C4 O3 172.7(9) . .
O35 C3 C4 C5 171.0(8) . .
C2 C3 C4 C5 51.4(11) . .
O3 C4 C5 O4 65.9(12) . .
C3 C4 C5 O4 -174.0(9) . .
O3 C4 C5 C6 -171.0(10) . .
C3 C4 C5 C6 -50.9(12) . .
C2 O2 C6 O5 59.5(11) . .
C2 O2 C6 C5 -58.1(11) . .
C9 O5 C6 O2 102.3(9) . .
C9 O5 C6 C5 -137.4(8) . .
O4 C5 C6 O2 177.2(9) . .
C4 C5 C6 O2 53.2(13) . .
O4 C5 C6 O5 57.3(11) . .
C4 C5 C6 O5 -66.6(12) . .
Na2 O6 C7 C8 101.5(12) 8_654 .
C12 O7 C8 C7 -172.2(8) . .
C12 O7 C8 C9 64.5(10) . .
O6 C7 C8 O7 -55.7(12) . .
O6 C7 C8 C9 61.3(14) . .
C6 O5 C9 C10 124.4(9) . .
C6 O5 C9 C8 -114.8(10) . .
O7 C8 C9 O5 -177.7(7) . .
C7 C8 C9 O5 64.8(11) . .
O7 C8 C9 C10 -60.0(10) . .
C7 C8 C9 C10 -177.6(9) . .
O5 C9 C10 O8 -63.7(11) . .
C8 C9 C10 O8 175.5(9) . .
O5 C9 C10 C11 175.8(8) . .
C8 C9 C10 C11 55.0(11) . .
O8 C10 C11 O9 68.1(12) . .
C9 C10 C11 O9 -170.6(8) . .
O8 C10 C11 C12 -170.9(9) . .
C9 C10 C11 C12 -49.6(12) . .
C15 O10 C12 O7 115.7(9) . .
C15 O10 C12 C11 -123.2(9) . .
C8 O7 C12 O10 59.5(10) . .
C8 O7 C12 C11 -61.5(11) . .
O9 C11 C12 O10 51.7(12) . .
C10 C11 C12 O10 -69.0(12) . .
O9 C11 C12 O7 172.0(9) . .
C10 C11 C12 O7 51.4(13) . .
Na3 O11 C13 C14 61.1(8) . .
C18 O12 C14 C15 57.5(9) . .
Na3 O12 C14 C15 -93.3(7) . .
C18 O12 C14 C13 -177.2(7) . .
Na3 O12 C14 C13 32.0(8) . .
O11 C13 C14 O12 -60.6(9) . .
O11 C13 C14 C15 60.3(10) . .
C12 O10 C15 C16 137.7(8) . .
C12 O10 C15 C14 -101.6(9) . .
O12 C14 C15 O10 -170.4(6) . .
C13 C14 C15 O10 70.6(10) . .
O12 C14 C15 C16 -52.8(10) . .
C13 C14 C15 C16 -171.8(8) . .
Na3 O13 C16 C15 -172.6(6) 3_565 .
Na3 O13 C16 C17 -51.1(8) 3_565 .
O10 C15 C16 O13 -64.7(9) . .
C14 C15 C16 O13 175.5(7) . .
O10 C15 C16 C17 174.8(7) . .
C14 C15 C16 C17 55.0(10) . .
Na3 O14 C17 C16 -32.4(9) 3_565 .
Na3 O14 C17 C18 -155.0(5) 3_565 .
O13 C16 C17 O14 57.3(10) . .
C15 C16 C17 O14 179.4(7) . .
O13 C16 C17 C18 -178.8(7) . .
C15 C16 C17 C18 -56.7(10) . .
C21 O15 C18 O12 111.2(8) . .
C21 O15 C18 C17 -128.4(8) . .
C14 O12 C18 O15 59.6(9) . .
Na3 O12 C18 O15 -152.3(5) . .
C14 O12 C18 C17 -60.3(9) . .
Na3 O12 C18 C17 87.8(7) . .
O14 C17 C18 O15 59.5(9) . .
C16 C17 C18 O15 -64.5(9) . .
O14 C17 C18 O12 -177.9(7) . .
C16 C17 C18 O12 58.1(9) . .
C24 O17 C20 C21 58.7(10) . .
C24 O17 C20 C19 -177.0(8) . .
O16 C19 C20 O17 -71.3(10) . .
O16 C19 C20 C21 50.3(11) . .
C18 O15 C21 C22 124.6(8) . .
C18 O15 C21 C20 -112.6(8) . .
O17 C20 C21 O15 -170.2(7) . .
C19 C20 C21 O15 69.9(9) . .
O17 C20 C21 C22 -50.7(10) . .
C19 C20 C21 C22 -170.6(8) . .
O15 C21 C22 O18 -67.2(10) . .
C20 C21 C22 O18 171.9(8) . .
O15 C21 C22 C23 169.9(8) . .
C20 C21 C22 C23 48.9(11) . .
O18 C22 C23 O19 65.6(12) . .
C21 C22 C23 O19 -171.3(9) . .
O18 C22 C23 C24 -173.8(9) . .
C21 C22 C23 C24 -50.8(12) . .
C20 O17 C24 O20 55.6(10) . .
C20 O17 C24 C23 -62.0(10) . .
C27 O20 C24 O17 105.3(9) . .
C27 O20 C24 C23 -134.7(8) . .
O19 C23 C24 O17 179.6(9) . .
C22 C23 C24 O17 57.1(11) . .
O19 C23 C24 O20 58.9(10) . .
C22 C23 C24 O20 -63.6(11) . .
O21 C25 C26 O22 -64.0(15) . .
O21 C25 C26 C27 55.9(16) . .
C30 O22 C26 C25 -177.5(11) . .
C30 O22 C26 C27 58.2(13) . .
C24 O20 C27 C28 119.5(9) . .
C24 O20 C27 C26 -117.2(10) . .
C25 C26 C27 O20 66.8(13) . .
O22 C26 C27 O20 -174.4(8) . .
C25 C26 C27 C28 -172.7(10) . .
O22 C26 C27 C28 -53.9(12) . .
O20 C27 C28 O23 -62.6(11) . .
C26 C27 C28 O23 176.1(8) . .
O20 C27 C28 C29 175.9(8) . .
C26 C27 C28 C29 54.5(11) . .
Na2 O24 C29 C30 82.9(11) . .
Na2 O24 C29 C28 -156.8(7) . .
O23 C28 C29 O24 60.4(11) . .
C27 C28 C29 O24 -175.9(8) . .
O23 C28 C29 C30 -177.8(10) . .
C27 C28 C29 C30 -54.1(12) . .
C26 O22 C30 O25 57.5(12) . .
C26 O22 C30 C29 -61.3(14) . .
C33 O25 C30 O22 122.4(10) . .
C33 O25 C30 C29 -116.9(10) . .
O24 C29 C30 O22 177.9(10) . .
C28 C29 C30 O22 57.0(13) . .
O24 C29 C30 O25 56.6(12) . .
C28 C29 C30 O25 -64.3(11) . .
C36 O27 C32 C33 59.8(12) . .
C36 O27 C32 C31 -176.7(11) . .
O26 C31 C32 O27 -65.4(17) . .
O26 C31 C32 C33 56.7(19) . .
C30 O25 C33 C32 -103.0(12) . .
C30 O25 C33 C34 136.6(10) . .
O27 C32 C33 O25 -178.0(9) . .
C31 C32 C33 O25 63.9(15) . .
O27 C32 C33 C34 -60.4(12) . .
C31 C32 C33 C34 -178.5(12) . .
O25 C33 C34 O28 -61.2(12) . .
C32 C33 C34 O28 176.1(10) . .
O25 C33 C34 C35 178.8(9) . .
C32 C33 C34 C35 56.2(12) . .
O28 C34 C35 O29 57.7(14) . .
C33 C34 C35 O29 179.9(10) . .
O28 C34 C35 C36 -177.4(11) . .
C33 C34 C35 C36 -55.3(13) . .
C32 O27 C36 O30 63.0(12) . .
C32 O27 C36 C35 -59.8(13) . .
C39 O30 C36 O27 101.4(10) . .
C39 O30 C36 C35 -133.5(10) . .
O29 C35 C36 O27 178.9(10) . .
C34 C35 C36 O27 57.8(14) . .
O29 C35 C36 O30 54.3(14) . .
C34 C35 C36 O30 -66.8(13) . .
Na3 O31 C37 C38 70.0(9) 2_765 .
C42 O32 C38 C37 -177.7(8) . .
Na3 O32 C38 C37 22.6(9) 2_765 .
C42 O32 C38 C39 59.1(10) . .
Na3 O32 C38 C39 -100.6(7) 2_765 .
O31 C37 C38 O32 -61.7(10) . .
Na3 C37 C38 O32 -17.2(7) 2_765 .
O31 C37 C38 C39 58.8(11) . .
Na3 C37 C38 C39 103.4(7) 2_765 .
C36 O30 C39 C38 -117.0(10) . .
C36 O30 C39 C40 121.2(10) . .
O32 C38 C39 O30 -170.7(7) . .
C37 C38 C39 O30 71.1(11) . .
O32 C38 C39 C40 -52.7(11) . .
C37 C38 C39 C40 -170.9(9) . .
O30 C39 C40 O33 -66.5(11) . .
C38 C39 C40 O33 174.2(9) . .
O30 C39 C40 C41 170.4(8) . .
C38 C39 C40 C41 51.1(11) . .
O33 C40 C41 O34 66.4(12) . .
C39 C40 C41 O34 -172.0(8) . .
O33 C40 C41 C42 -174.3(9) . .
C39 C40 C41 C42 -52.6(11) . .
C3 O35 C42 O32 106.2(9) . .
C3 O35 C42 C41 -134.0(9) . .
C38 O32 C42 O35 58.4(10) . .
Na3 O32 C42 O35 -146.0(6) 2_765 .
C38 O32 C42 C41 -61.2(10) . .
Na3 O32 C42 C41 94.4(9) 2_765 .
O34 C41 C42 O35 56.7(11) . .
C40 C41 C42 O35 -64.4(11) . .
O34 C41 C42 O32 177.8(8) . .
C40 C41 C42 O32 56.7(11) . .
