#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:33:00 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298976 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573714.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_1573714
loop_
_publ_author_name
'Greijer, Björn'
'Nefedova, Alexandra'
'Agback, Tatiana'
'Agback, Peter'
'Kisand, Vambola'
'Rausalu, Kai'
'Vanetsev, Alexander'
'Seisenbaeva, Gulaim A.'
'Ivask, Angela'
'Kessler, Vadim G.'
_publ_section_title
;
 Molecular mechanisms behind the anti corona virus activity of small metal
 oxide nanoparticles.
;
_journal_issue                   7
_journal_name_full               Nanoscale
_journal_page_first              3728
_journal_page_last               3738
_journal_paper_doi               10.1039/d4nr03730h
_journal_volume                  17
_journal_year                    2025
_chemical_formula_sum            'C24 H42 N12 O58 Si W12'
_chemical_formula_weight         3660.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-08-30 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;
_cell_angle_alpha                99.7051(8)
_cell_angle_beta                 91.9863(9)
_cell_angle_gamma                103.7460(9)
_cell_formula_units_Z            1
_cell_length_a                   10.8473(5)
_cell_length_b                   12.4152(5)
_cell_length_c                   13.1760(6)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.75
_cell_measurement_theta_min      2.59
_cell_volume                     1693.76(13)
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16418
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.837
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    20.424
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.32
_exptl_transmission_factor_min   0.24
_refine_diff_density_max         4.514
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.355
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5757
_refine_ls_number_restraints     590
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0197P)²+128.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1570
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5605
_reflns_number_total             5757
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr03730h2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573714--1573715.cif.
;
_cod_database_code               1573714
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.059
_shelx_estimated_absorpt_t_max   0.106
_exptl_absorpt_special_details   'Bruker SADABS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 0.49544(8) 0.73734(7) 0.38529(6) 0.0291(2) Uani 1 1 d . U . . .
W3 W 0.21122(7) 0.31481(8) 0.54028(6) 0.0345(2) Uani 1 1 d . U . . .
W4 W 0.40415(8) 0.22484(7) 0.35108(7) 0.0347(2) Uani 1 1 d . U . . .
W5 W 0.20612(6) 0.55333(6) 0.42965(6) 0.0216(2) Uani 1 1 d . U . . .
W6 W 0.39615(7) 0.46135(6) 0.23672(5) 0.0228(2) Uani 1 1 d . U . . .
W1 W 0.30899(7) 0.58869(6) 0.69231(6) 0.0255(2) Uani 1 1 d . U . . .
Si1 Si 0.500000 0.500000 0.500000 0.0163(12) Uani 1 2 d S U P . .
O19 O 0.0731(13) 0.2291(12) 0.5600(12) 0.037(3) Uani 1 1 d . U . . .
O20 O 0.3611(14) 0.0945(12) 0.2812(12) 0.037(3) Uani 1 1 d . U . . .
O1 O 0.2203(18) 0.6280(16) 0.7861(13) 0.053(4) Uani 1 1 d . U . . .
O2 O 0.3496(16) 0.4475(15) 0.1132(13) 0.048(3) Uani 1 1 d . U . . .
O3 O 0.4891(17) 0.8481(13) 0.3292(14) 0.049(4) Uani 1 1 d . U . . .
O4 O 0.6694(19) 0.7404(17) 0.3833(16) 0.063(3) Uani 1 1 d . U . . .
O5 O 0.3209(15) 0.6900(14) 0.4138(13) 0.044(2) Uani 1 1 d . U . . .
O6 O 0.2474(18) 0.2171(16) 0.4195(15) 0.059(3) Uani 1 1 d . U . . .
O7 O 0.5690(18) 0.4533(16) 0.2265(15) 0.056(3) Uani 1 1 d . U . . .
O8 O 0.0690(15) 0.5783(16) 0.3937(16) 0.060(4) Uani 1 1 d . U . . .
O9 O 0.2471(16) 0.4830(13) 0.2999(13) 0.048(3) Uani 1 1 d . U . . .
O10 O 0.358(3) 0.496(2) 0.528(2) 0.034(3) Uani 0.5 1 d . U P . .
O11 O 0.4610(16) 0.6202(13) 0.2673(14) 0.051(3) Uani 1 1 d . U . . .
O12 O 0.574(2) 0.459(2) 0.5825(18) 0.024(4) Uani 0.5 1 d . U P . .
O13 O 0.2218(17) 0.6095(15) 0.5753(14) 0.050(3) Uani 1 1 d . U . . .
O14 O 0.4280(17) 0.7262(15) 0.6896(14) 0.050(3) Uani 1 1 d . U . . .
O15 O 0.3509(17) 0.3127(15) 0.2600(14) 0.052(3) Uani 1 1 d . U . . .
O16 O 0.1532(17) 0.4058(15) 0.4584(14) 0.051(3) Uani 1 1 d . U . . .
O17 O 0.230(2) 0.4323(14) 0.6567(13) 0.059(4) Uani 1 1 d . U . . .
O18 O 0.524(2) 0.8034(18) 0.5298(16) 0.066(3) Uani 1 1 d . U . . .
N2 N 0.7532(17) 1.1201(14) 0.4352(13) 0.031(3) Uani 1 1 d . U . . .
H2A H 0.730365 1.179087 0.463938 0.038 Uiso 1 1 calc R U . . .
O3X O 0.9384(16) 0.6506(14) 0.0092(11) 0.043(4) Uani 1 1 d . U . . .
N1 N 0.9203(17) 1.2016(15) 0.2881(14) 0.035(4) Uani 1 1 d . U . . .
H1A H 0.936943 1.222655 0.353757 0.042 Uiso 1 1 calc R U . . .
O1X O 1.1168(19) 1.1873(17) 0.0709(13) 0.057(5) Uani 1 1 d . U . . .
O2X O 1.0926(16) 1.0877(14) 0.1943(13) 0.047(4) Uani 1 1 d . U . . .
N3 N 0.9147(17) 1.0560(15) 0.6575(14) 0.037(4) Uani 1 1 d . U . . .
H3A H 0.917483 1.077889 0.725594 0.056 Uiso 1 1 calc R U . . .
H3B H 0.889857 0.981090 0.641772 0.056 Uiso 1 1 calc R U . . .
H3C H 0.991736 1.079337 0.635892 0.056 Uiso 1 1 calc R U . . .
O3A O 0.7891(18) 1.0861(14) 0.1609(12) 0.052(4) Uani 1 1 d . U . . .
O4X O 0.8674(17) 0.9946(14) 0.4527(13) 0.048(4) Uani 1 1 d . U . . .
O1A O 0.6829(17) 0.8644(16) 0.1223(13) 0.053(4) Uani 1 1 d . U . . .
C3 C 0.8115(19) 1.1234(17) 0.2504(15) 0.028(3) Uani 1 1 d . U . . .
C5 C 0.817(2) 1.0693(17) 0.4917(16) 0.033(4) Uani 1 1 d . U . . .
C4 C 0.7214(19) 1.0777(18) 0.3268(16) 0.033(4) Uani 1 1 d . U . . .
H4A H 0.646435 1.022968 0.303940 0.040 Uiso 1 1 calc R U . . .
N1A N 0.828(2) 0.6374(17) 0.1498(16) 0.047(4) Uani 1 1 d . U . . .
H1AA H 0.823473 0.614411 0.207900 0.056 Uiso 1 1 calc R U . . .
C6 C 0.823(2) 1.1054(19) 0.6061(16) 0.036(4) Uani 1 1 d . U . . .
H6A H 0.849446 1.187003 0.623826 0.043 Uiso 1 1 calc R U . . .
H6B H 0.739320 1.080804 0.630182 0.043 Uiso 1 1 calc R U . . .
C1 C 1.073(2) 1.1677(18) 0.1618(16) 0.033(4) Uani 1 1 d . U . . .
O21 O 0.501(3) 0.567(2) 0.614(2) 0.034(4) Uani 0.5 1 d . U P . .
O4A O 1.1666(19) 0.7806(16) 0.1754(14) 0.058(4) Uani 1 1 d . U . . .
C2 C 1.009(2) 1.2504(19) 0.2180(18) 0.040(4) Uani 1 1 d . U . . .
H2B H 1.073007 1.313453 0.257132 0.048 Uiso 1 1 calc R U . . .
H2C H 0.963464 1.279056 0.168315 0.048 Uiso 1 1 calc R U . . .
C2A C 0.729(2) 0.688(2) 0.1188(19) 0.046(4) Uani 1 1 d . U . . .
H2AA H 0.651634 0.658254 0.149791 0.055 Uiso 1 1 calc R U . . .
H2AB H 0.712061 0.668994 0.044320 0.055 Uiso 1 1 calc R U . . .
C3A C 0.924(2) 0.6240(19) 0.0960(16) 0.039(4) Uani 1 1 d . U . . .
N2A N 1.137(2) 0.5972(18) 0.1089(16) 0.050(4) Uani 1 1 d . U . . .
H2AC H 1.170434 0.546615 0.076732 0.060 Uiso 1 1 calc R U . . .
C5A C 1.203(2) 0.705(2) 0.1259(17) 0.042(4) Uani 1 1 d . U . . .
O2A O 0.8673(19) 0.8651(17) 0.1921(15) 0.060(4) Uani 1 1 d . U . . .
C1A C 0.767(2) 0.813(2) 0.1506(18) 0.044(4) Uani 1 1 d . U . . .
N3A N 1.394(2) 0.847(2) 0.1083(18) 0.062(6) Uani 1 1 d . U . . .
H3A1 H 1.468063 0.860463 0.080368 0.093 Uiso 1 1 calc R U . . .
H3A2 H 1.345577 0.888652 0.085962 0.093 Uiso 1 1 calc R U . . .
H3A3 H 1.406703 0.865094 0.176781 0.093 Uiso 1 1 calc R U . . .
C4A C 1.018(3) 0.565(2) 0.141(2) 0.050(5) Uani 1 1 d . U . . .
H4AA H 1.021725 0.581635 0.215487 0.059 Uiso 1 1 calc R U . . .
H4AB H 0.985974 0.483616 0.119281 0.059 Uiso 1 1 calc R U . . .
C6A C 1.329(3) 0.728(2) 0.078(2) 0.056(5) Uani 1 1 d . U . . .
H6AA H 1.381335 0.682069 0.102023 0.067 Uiso 1 1 calc R U . . .
H6AB H 1.315223 0.707548 0.003793 0.067 Uiso 1 1 calc R U . . .
O1Y O 1.244(2) 0.9814(18) 0.0551(17) 0.016(5) Uani 0.5 1 d . U P . .
O22 O 0.5710(17) 0.6341(15) 0.4945(14) 0.053(3) Uani 1 1 d . U . . .
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'
N N 0.0061 0.0033 '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'
W W -0.8490 6.8722 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 W2 O4 101.2(9) . . ?
O3 W2 O11 100.1(8) . . ?
O4 W2 O11 89.3(8) . . ?
O3 W2 O5 99.9(8) . . ?
O4 W2 O5 158.8(8) . . ?
O11 W2 O5 88.2(7) . . ?
O3 W2 O18 102.8(9) . . ?
O4 W2 O18 88.9(9) . . ?
O11 W2 O18 157.0(8) . . ?
O5 W2 O18 85.2(8) . . ?
O3 W2 O22 158.4(8) . . ?
O4 W2 O22 64.0(8) . . ?
O11 W2 O22 95.6(7) . . ?
O5 W2 O22 95.3(7) . . ?
O18 W2 O22 63.2(8) . . ?
O3 W2 O12 156.2(9) . 2_666 ?
O4 W2 O12 95.8(8) . 2_666 ?
O11 W2 O12 63.4(8) . 2_666 ?
O5 W2 O12 64.4(7) . 2_666 ?
O18 W2 O12 94.0(8) . 2_666 ?
O22 W2 O12 45.4(7) . 2_666 ?
O19 W3 O16 100.8(7) . . ?
O19 W3 O17 100.8(8) . . ?
O16 W3 O17 89.3(8) . . ?
O19 W3 O4 101.0(8) . 2_666 ?
O16 W3 O4 158.2(8) . 2_666 ?
O17 W3 O4 86.2(9) . 2_666 ?
O19 W3 O6 96.4(8) . . ?
O16 W3 O6 91.9(8) . . ?
O17 W3 O6 162.2(9) . . ?
O4 W3 O6 86.1(8) 2_666 . ?
O19 W3 O22 156.9(7) . 2_666 ?
O16 W3 O22 96.9(7) . 2_666 ?
O17 W3 O22 94.1(8) . 2_666 ?
O4 W3 O22 62.3(8) 2_666 2_666 ?
O6 W3 O22 68.1(7) . 2_666 ?
O19 W3 O10 156.0(8) . . ?
O16 W3 O10 62.9(9) . . ?
O17 W3 O10 63.7(8) . . ?
O4 W3 O10 96.2(9) 2_666 . ?
O6 W3 O10 101.3(9) . . ?
O22 W3 O10 47.0(8) 2_666 . ?
O20 W4 O18 100.3(8) . 2_666 ?
O20 W4 O14 100.4(7) . 2_666 ?
O18 W4 O14 88.1(8) 2_666 2_666 ?
O20 W4 O15 102.5(7) . . ?
O18 W4 O15 157.2(9) 2_666 . ?
O14 W4 O15 87.6(8) 2_666 . ?
O20 W4 O6 96.3(8) . . ?
O18 W4 O6 87.5(9) 2_666 . ?
O14 W4 O6 163.3(8) 2_666 . ?
O15 W4 O6 90.2(8) . . ?
O20 W4 O22 155.5(7) . 2_666 ?
O18 W4 O22 62.2(8) 2_666 2_666 ?
O14 W4 O22 96.3(7) 2_666 2_666 ?
O15 W4 O22 96.0(7) . 2_666 ?
O6 W4 O22 67.4(7) . 2_666 ?
O20 W4 O21 156.7(8) . 2_666 ?
O18 W4 O21 96.1(9) 2_666 2_666 ?
O14 W4 O21 63.7(8) 2_666 2_666 ?
O15 W4 O21 62.0(8) . 2_666 ?
O6 W4 O21 100.7(8) . 2_666 ?
O22 W4 O21 47.8(8) 2_666 2_666 ?
O8 W5 O16 102.1(9) . . ?
O8 W5 O5 100.3(9) . . ?
O16 W5 O5 157.6(7) . . ?
O8 W5 O9 99.5(9) . . ?
O16 W5 O9 85.9(7) . . ?
O5 W5 O9 89.3(7) . . ?
O8 W5 O13 101.9(9) . . ?
O16 W5 O13 88.3(8) . . ?
O5 W5 O13 88.2(7) . . ?
O9 W5 O13 158.5(8) . . ?
O8 W5 O10 159.6(10) . . ?
O16 W5 O10 64.6(9) . . ?
O5 W5 O10 94.1(9) . . ?
O9 W5 O10 94.9(9) . . ?
O13 W5 O10 64.0(9) . . ?
O8 W5 O12 157.0(10) . 2_666 ?
O16 W5 O12 92.7(8) . 2_666 ?
O5 W5 O12 65.7(8) . 2_666 ?
O9 W5 O12 63.7(8) . 2_666 ?
O13 W5 O12 96.0(8) . 2_666 ?
O10 W5 O12 43.3(9) . 2_666 ?
O2 W6 O15 103.0(8) . . ?
O2 W6 O11 98.9(8) . . ?
O15 W6 O11 158.1(8) . . ?
O2 W6 O9 101.0(8) . . ?
O15 W6 O9 87.6(7) . . ?
O11 W6 O9 87.6(7) . . ?
O2 W6 O7 100.5(8) . . ?
O15 W6 O7 90.4(8) . . ?
O11 W6 O7 86.3(8) . . ?
O9 W6 O7 158.4(8) . . ?
O2 W6 O21 159.7(9) . 2_666 ?
O15 W6 O21 65.8(9) . 2_666 ?
O11 W6 O21 93.5(9) . 2_666 ?
O9 W6 O21 95.5(9) . 2_666 ?
O7 W6 O21 64.2(9) . 2_666 ?
O2 W6 O12 157.6(9) . 2_666 ?
O15 W6 O12 93.5(8) . 2_666 ?
O11 W6 O12 65.3(8) . 2_666 ?
O9 W6 O12 64.4(8) . 2_666 ?
O7 W6 O12 94.3(8) . 2_666 ?
O21 W6 O12 42.4(9) 2_666 2_666 ?
O1 W1 O13 101.8(8) . . ?
O1 W1 O14 101.4(9) . . ?
O13 W1 O14 88.5(8) . . ?
O1 W1 O7 98.7(8) . 2_666 ?
O13 W1 O7 159.4(8) . 2_666 ?
O14 W1 O7 89.2(8) . 2_666 ?
O1 W1 O17 100.6(9) . . ?
O13 W1 O17 88.3(8) . . ?
O14 W1 O17 158.0(8) . . ?
O7 W1 O17 86.2(8) 2_666 . ?
O1 W1 O21 156.8(10) . . ?
O13 W1 O21 97.4(9) . . ?
O14 W1 O21 66.0(9) . . ?
O7 W1 O21 63.2(9) 2_666 . ?
O17 W1 O21 92.8(10) . . ?
O1 W1 O10 158.5(10) . . ?
O13 W1 O10 63.8(9) . . ?
O14 W1 O10 94.4(9) . . ?
O7 W1 O10 96.0(9) 2_666 . ?
O17 W1 O10 64.8(9) . . ?
O21 W1 O10 44.5(9) . . ?
O12 Si1 O12 180.0(17) 2_666 . ?
O12 Si1 O21 66.4(14) 2_666 2_666 ?
O12 Si1 O21 113.6(14) . 2_666 ?
O12 Si1 O21 113.6(14) 2_666 . ?
O12 Si1 O21 66.4(14) . . ?
O21 Si1 O21 180.0 2_666 . ?
O12 Si1 O10 111.3(13) 2_666 2_666 ?
O12 Si1 O10 68.7(13) . 2_666 ?
O21 Si1 O10 70.2(15) 2_666 2_666 ?
O21 Si1 O10 109.8(15) . 2_666 ?
O12 Si1 O10 68.7(13) 2_666 . ?
O12 Si1 O10 111.3(13) . . ?
O21 Si1 O10 109.8(15) 2_666 . ?
O21 Si1 O10 70.2(15) . . ?
O10 Si1 O10 180.0 2_666 . ?
O12 Si1 O22 70.3(11) 2_666 . ?
O12 Si1 O22 109.7(11) . . ?
O21 Si1 O22 104.7(13) 2_666 . ?
O21 Si1 O22 75.3(13) . . ?
O10 Si1 O22 72.6(12) 2_666 . ?
O10 Si1 O22 107.4(12) . . ?
O12 Si1 O22 109.7(11) 2_666 2_666 ?
O12 Si1 O22 70.3(11) . 2_666 ?
O21 Si1 O22 75.3(13) 2_666 2_666 ?
O21 Si1 O22 104.7(13) . 2_666 ?
O10 Si1 O22 107.4(12) 2_666 2_666 ?
O10 Si1 O22 72.6(12) . 2_666 ?
O22 Si1 O22 180.0 . 2_666 ?
W2 O4 W3 136.1(11) . 2_666 ?
W5 O5 W2 136.9(9) . . ?
W4 O6 W3 129.8(10) . . ?
W1 O7 W6 135.9(11) 2_666 . ?
W6 O9 W5 137.2(10) . . ?
Si1 O10 O12 54.8(12) . 2_666 ?
Si1 O10 W5 124.8(15) . . ?
O12 O10 W5 70.0(12) 2_666 . ?
Si1 O10 W1 122.4(16) . . ?
O12 O10 W1 135.1(18) 2_666 . ?
W5 O10 W1 94.8(9) . . ?
Si1 O10 W3 120.0(15) . . ?
O12 O10 W3 128.5(17) 2_666 . ?
W5 O10 W3 93.6(10) . . ?
W1 O10 W3 93.3(9) . . ?
W6 O11 W2 138.0(10) . . ?
Si1 O12 O21 57.5(13) . . ?
Si1 O12 O10 56.5(12) . 2_666 ?
O21 O12 O10 95.9(19) . 2_666 ?
Si1 O12 W6 124.8(14) . 2_666 ?
O21 O12 W6 67.3(12) . 2_666 ?
O10 O12 W6 133.4(17) 2_666 2_666 ?
Si1 O12 W5 123.2(13) . 2_666 ?
O21 O12 W5 134.9(17) . 2_666 ?
O10 O12 W5 66.7(11) 2_666 2_666 ?
W6 O12 W5 94.2(8) 2_666 2_666 ?
Si1 O12 W2 120.7(13) . 2_666 ?
O21 O12 W2 127.7(15) . 2_666 ?
O10 O12 W2 128.0(16) 2_666 2_666 ?
W6 O12 W2 93.1(8) 2_666 2_666 ?
W5 O12 W2 92.4(9) 2_666 2_666 ?
W1 O13 W5 137.2(10) . . ?
W1 O14 W4 138.0(10) . 2_666 ?
W6 O15 W4 138.1(10) . . ?
W3 O16 W5 138.3(10) . . ?
W1 O17 W3 137.8(9) . . ?
W4 O18 W2 138.0(12) 2_666 . ?
C5 N2 C4 120.8(17) . . ?
C3 N1 C2 120.3(18) . . ?
O3A C3 N1 122(2) . . ?
O3A C3 C4 120(2) . . ?
N1 C3 C4 118.0(17) . . ?
O4X C5 N2 122(2) . . ?
O4X C5 C6 121.2(19) . . ?
N2 C5 C6 116.4(18) . . ?
N2 C4 C3 119.0(18) . . ?
C3A N1A C2A 124.7(19) . . ?
N3 C6 C5 110.1(17) . . ?
O2X C1 O1X 119(2) . . ?
O2X C1 C2 124.3(19) . . ?
O1X C1 C2 117.0(18) . . ?
Si1 O21 O12 56.0(12) . . ?
Si1 O21 W6 126.3(15) . 2_666 ?
O12 O21 W6 70.3(13) . 2_666 ?
Si1 O21 W1 122.8(15) . . ?
O12 O21 W1 135.9(18) . . ?
W6 O21 W1 95.6(10) 2_666 . ?
Si1 O21 W4 118.1(15) . 2_666 ?
O12 O21 W4 129.1(17) . 2_666 ?
W6 O21 W4 93.5(10) 2_666 2_666 ?
W1 O21 W4 92.2(9) . 2_666 ?
N1 C2 C1 112.6(18) . . ?
N1A C2A C1A 111(2) . . ?
O3X C3A N1A 124(2) . . ?
O3X C3A C4A 119(2) . . ?
N1A C3A C4A 117.0(19) . . ?
C5A N2A C4A 122(2) . . ?
O4A C5A N2A 124(2) . . ?
O4A C5A C6A 121(2) . . ?
N2A C5A C6A 115(2) . . ?
O2A C1A O1A 121(2) . . ?
O2A C1A C2A 124(2) . . ?
O1A C1A C2A 114(2) . . ?
N2A C4A C3A 112.2(19) . . ?
N3A C6A C5A 109(2) . . ?
Si1 O22 W2 123.5(9) . . ?
Si1 O22 W3 120.3(9) . 2_666 ?
W2 O22 W3 97.3(7) . 2_666 ?
Si1 O22 W4 118.8(9) . 2_666 ?
W2 O22 W4 96.0(7) . 2_666 ?
W3 O22 W4 94.5(6) 2_666 2_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 O3 1.681(15) . ?
W2 O4 1.88(2) . ?
W2 O11 1.900(17) . ?
W2 O5 1.914(16) . ?
W2 O18 1.93(2) . ?
W2 O22 2.328(18) . ?
W2 O12 2.48(3) 2_666 ?
W3 O19 1.676(14) . ?
W3 O16 1.880(18) . ?
W3 O17 1.899(17) . ?
W3 O4 1.93(2) 2_666 ?
W3 O6 1.944(19) . ?
W3 O22 2.378(18) 2_666 ?
W3 O10 2.46(3) . ?
W4 O20 1.671(14) . ?
W4 O18 1.85(2) 2_666 ?
W4 O14 1.903(18) 2_666 ?
W4 O15 1.912(18) . ?
W4 O6 1.942(19) . ?
W4 O22 2.412(18) 2_666 ?
W4 O21 2.50(3) 2_666 ?
W5 O8 1.659(15) . ?
W5 O16 1.892(18) . ?
W5 O5 1.899(16) . ?
W5 O9 1.902(15) . ?
W5 O13 1.915(18) . ?
W5 O10 2.37(3) . ?
W5 O12 2.43(2) 2_666 ?
W6 O2 1.656(17) . ?
W6 O15 1.874(18) . ?
W6 O11 1.897(16) . ?
W6 O9 1.898(16) . ?
W6 O7 1.909(19) . ?
W6 O21 2.35(3) 2_666 ?
W6 O12 2.40(2) 2_666 ?
W1 O1 1.672(14) . ?
W1 O13 1.868(17) . ?
W1 O14 1.886(18) . ?
W1 O7 1.893(19) 2_666 ?
W1 O17 1.898(16) . ?
W1 O21 2.41(3) . ?
W1 O10 2.41(3) . ?
Si1 O12 1.56(3) 2_666 ?
Si1 O12 1.56(3) . ?
Si1 O21 1.58(3) 2_666 ?
Si1 O21 1.58(3) . ?
Si1 O10 1.59(3) 2_666 ?
Si1 O10 1.59(3) . ?
Si1 O22 1.675(18) . ?
Si1 O22 1.675(18) 2_666 ?
O10 O12 1.77(4) 2_666 ?
O12 O21 1.72(4) . ?
N2 C5 1.33(3) . ?
N2 C4 1.44(3) . ?
O3X C3A 1.25(2) . ?
N1 C3 1.35(3) . ?
N1 C2 1.46(3) . ?
O1X C1 1.34(3) . ?
O2X C1 1.20(3) . ?
N3 C6 1.48(3) . ?
O3A C3 1.19(2) . ?
O4X C5 1.23(3) . ?
O1A C1A 1.31(3) . ?
C3 C4 1.51(3) . ?
C5 C6 1.49(3) . ?
N1A C3A 1.30(3) . ?
N1A C2A 1.45(3) . ?
C1 C2 1.49(3) . ?
O4A C5A 1.20(3) . ?
C2A C1A 1.49(4) . ?
C3A C4A 1.55(3) . ?
N2A C5A 1.34(3) . ?
N2A C4A 1.36(3) . ?
C5A C6A 1.51(4) . ?
O2A C1A 1.19(3) . ?
N3A C6A 1.46(4) . ?
