# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2380871'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H42 N12 O58 Si W12'
_chemical_formula_weight         3660.98

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'

_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                   10.8473(5)
_cell_length_b                   12.4152(5)
_cell_length_c                   13.1760(6)
_cell_angle_alpha                99.7051(8)
_cell_angle_beta                 91.9863(9)
_cell_angle_gamma                103.7460(9)
_cell_volume                     1693.76(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      34.75

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.589
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   0.24
_exptl_transmission_factor_max   0.32
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    20.424
_shelx_estimated_absorpt_T_min   0.059
_shelx_estimated_absorpt_T_max   0.106
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  0.32
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16418
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.837
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_full        25.024
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.962
_reflns_number_total             5757
_reflns_number_gt                5605
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
 
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'

 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0197P)²+128.9648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5757
_refine_ls_number_parameters     503
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1564
_refine_ls_goodness_of_fit_ref   1.181
_refine_ls_restrained_S_all      1.154
_refine_ls_shift/su_max          0.000
_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
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 . . .


_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
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) . ?

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 ?

_refine_diff_density_max         4.514
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.355



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2380872'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2024-08-30 deposited with the CCDC.	2025-01-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H42 N6 O56 S3 Si W12'
_chemical_formula_weight         3641.10

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   32.191(3)
_cell_length_b                   14.8183(12)
_cell_length_c                   15.3532(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.018(2)
_cell_angle_gamma                90
_cell_volume                     7322.6(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      32.26

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.303
_exptl_crystal_F_000             6504
_exptl_transmission_factor_min   0.131
_exptl_transmission_factor_max   0.312
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    18.974
_shelx_estimated_absorpt_T_min   0.131
_shelx_estimated_absorpt_T_max   0.312
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.131
_exptl_absorpt_correction_T_max  0.312
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            119465
_diffrn_reflns_av_unetI/netI     0.0886
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         32.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             25909
_reflns_number_gt                17682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+392.5063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         25909
_refine_ls_number_parameters     911
_refine_ls_number_restraints     1166
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0745
_refine_ls_wR_factor_ref         0.1945
_refine_ls_wR_factor_gt          0.1789
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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 0.21045(2) 0.32842(4) 0.75406(4) 0.02604(13) Uani 1 1 d . U . . .
W2 W 0.24600(2) 0.52480(4) 0.88236(4) 0.02503(13) Uani 1 1 d . U . . .
W3 W 0.21462(2) 0.66659(4) 0.72413(4) 0.03066(15) Uani 1 1 d . U . . .
W4 W 0.31328(2) 0.67290(4) 0.79906(4) 0.02662(13) Uani 1 1 d . U . . .
W5 W 0.31869(2) 0.33946(4) 0.83616(4) 0.02479(13) Uani 1 1 d . U . . .
W6 W 0.38613(2) 0.48712(4) 0.75117(4) 0.02660(13) Uani 1 1 d . U . . .
W7 W 0.35092(2) 0.64148(4) 0.57430(4) 0.02888(14) Uani 1 1 d . U . . .
W8 W 0.25161(2) 0.63351(4) 0.49994(4) 0.02995(14) Uani 1 1 d . U . . .
W9 W 0.17862(2) 0.47082(5) 0.59497(4) 0.03017(14) Uani 1 1 d . U . . .
W10 W 0.24375(2) 0.30195(4) 0.54937(4) 0.02550(13) Uani 1 1 d . U . . .
W11 W 0.31777(2) 0.46419(4) 0.45786(4) 0.02645(13) Uani 1 1 d . U . . .
W12 W 0.35220(2) 0.31084(4) 0.63319(4) 0.02458(13) Uani 1 1 d . U . . .
Si1 Si 0.28232(12) 0.4871(2) 0.6715(2) 0.0167(6) Uani 1 1 d . U . . .
S1 S 0.14597(19) -0.0035(4) 0.7068(4) 0.0510(13) Uani 1 1 d . U . . .
S2 S 0.5419(2) 0.6117(5) 0.7059(4) 0.0650(17) Uani 1 1 d . U . . .
O1 O 0.2143(4) 0.4333(7) 0.8257(7) 0.028(2) Uani 1 1 d . U . . .
O2 O 0.2086(4) 0.6168(8) 0.8368(7) 0.034(2) Uani 1 1 d . U . . .
O3 O 0.2616(4) 0.7303(7) 0.7677(7) 0.0294(19) Uani 1 1 d . U . . .
O4 O 0.3384(4) 0.7613(8) 0.8458(7) 0.034(2) Uani 1 1 d . U . . .
O5 O 0.2859(4) 0.6198(7) 0.8970(6) 0.0270(19) Uani 1 1 d . U . . .
O6 O 0.2685(4) 0.5613(7) 0.7438(6) 0.0236(16) Uani 1 1 d . U . . .
O7 O 0.3205(3) 0.4269(6) 0.7089(6) 0.0202(15) Uani 1 1 d . U . . .
O8 O 0.2662(4) 0.3044(7) 0.7937(7) 0.0272(18) Uani 1 1 d . U . . .
O9 O 0.3693(4) 0.4078(7) 0.8420(7) 0.0284(19) Uani 1 1 d . U . . .
O10 O 0.3809(4) 0.5580(8) 0.6476(7) 0.029(2) Uani 1 1 d . U . . .
O11 O 0.3041(4) 0.6966(7) 0.5138(7) 0.033(2) Uani 1 1 d . U . . .
O12 O 0.2110(4) 0.5419(8) 0.5194(7) 0.033(2) Uani 1 1 d . U . . .
O13 O 0.1297(4) 0.4872(9) 0.5556(9) 0.043(3) Uani 1 1 d . U . . .
O14 O 0.1841(4) 0.5671(8) 0.6764(8) 0.034(2) Uani 1 1 d . U . . .
O15 O 0.1658(4) 0.3894(9) 0.6896(8) 0.035(2) Uani 1 1 d . U . . .
O16 O 0.2417(3) 0.4224(6) 0.6500(6) 0.0219(15) Uani 1 1 d . U . . .
O17 O 0.2726(4) 0.3861(8) 0.4776(7) 0.0281(19) Uani 1 1 d . U . . .
O18 O 0.3342(4) 0.4269(8) 0.3589(7) 0.036(3) Uani 1 1 d . U . . .
O19 O 0.3494(4) 0.3928(7) 0.5366(7) 0.0263(19) Uani 1 1 d . U . . .
O20 O 0.3435(4) 0.2677(7) 0.7486(7) 0.027(2) Uani 1 1 d . U . . .
O21 O 0.3970(4) 0.3833(7) 0.6813(7) 0.0274(19) Uani 1 1 d . U . . .
O22 O 0.2967(4) 0.2787(7) 0.6036(7) 0.0271(18) Uani 1 1 d . U . . .
O23 O 0.3806(4) 0.2238(8) 0.5930(8) 0.037(3) Uani 1 1 d . U . . .
O24 O 0.2792(4) 0.5559(8) 0.4198(7) 0.030(2) Uani 1 1 d . U . . .
O25 O 0.2965(3) 0.5395(7) 0.5832(6) 0.0227(16) Uani 1 1 d . U . . .
O26 O 0.3567(4) 0.5612(8) 0.4770(7) 0.032(2) Uani 1 1 d . U . . .
O27 O 0.2369(4) 0.2088(8) 0.4861(8) 0.032(2) Uani 1 1 d . U . . .
O28 O 0.2188(4) 0.2553(7) 0.6555(7) 0.028(2) Uani 1 1 d . U . . .
O29 O 0.1917(4) 0.3655(8) 0.5282(7) 0.034(2) Uani 1 1 d . U . . .
O30 O 0.2359(4) 0.6799(7) 0.6099(7) 0.032(2) Uani 1 1 d . U . . .
O31 O 0.3298(4) 0.6866(7) 0.6806(7) 0.031(2) Uani 1 1 d . U . . .
O32 O 0.3541(4) 0.5802(7) 0.8047(7) 0.0257(18) Uani 1 1 d . U . . .
O33 O 0.2904(4) 0.4418(7) 0.8841(7) 0.0275(19) Uani 1 1 d . U . . .
O34 O 0.3270(4) 0.2743(8) 0.9255(7) 0.035(3) Uani 1 1 d . U . . .
O35 O 0.2300(4) 0.5178(8) 0.9879(7) 0.036(3) Uani 1 1 d . U . . .
O39 O 0.2252(5) 0.7036(10) 0.4307(8) 0.048(3) Uani 1 1 d . U . . .
O40 O 0.1784(5) 0.7517(9) 0.7267(9) 0.050(3) Uani 1 1 d . U . . .
O41 O 0.1811(4) 0.2581(8) 0.8142(8) 0.036(3) Uani 1 1 d . U . . .
O42 O 0.3886(5) 0.7184(9) 0.5519(8) 0.042(3) Uani 1 1 d . U . . .
O43 O 0.4353(4) 0.5132(9) 0.7884(10) 0.045(3) Uani 1 1 d . U . . .
N2A N 0.3292(6) -0.0354(9) 0.6153(10) 0.038(3) Uani 1 1 d . U . . .
N1A N 0.2489(5) 0.0143(11) 0.6854(10) 0.040(3) Uani 1 1 d . U . . .
C3A C 0.2825(6) 0.0791(12) 0.6791(13) 0.040(3) Uani 1 1 d . U . . .
H3AA H 0.298803 0.078751 0.732877 0.048 Uiso 1 1 calc R U . . .
H3AB H 0.271037 0.139103 0.671295 0.048 Uiso 1 1 calc R U . . .
C4A C 0.3100(6) 0.0578(11) 0.6050(13) 0.038(3) Uani 1 1 d . U . . .
H4AA H 0.331896 0.102642 0.602086 0.046 Uiso 1 1 calc R U . . .
H4AB H 0.294000 0.060316 0.550935 0.046 Uiso 1 1 calc R U . . .
C6A C 0.2673(7) -0.0768(13) 0.6986(14) 0.046(4) Uani 1 1 d . U . . .
H6AA H 0.245282 -0.120840 0.704568 0.055 Uiso 1 1 calc R U . . .
H6AB H 0.284019 -0.077228 0.751772 0.055 Uiso 1 1 calc R U . . .
N2B N 0.4759(6) 0.7553(17) 0.3785(13) 0.062(4) Uani 1 1 d . U . . .
O1B O 0.5039(6) 0.6033(14) 0.6538(12) 0.071(5) Uani 1 1 d . U . . .
O1A O 0.1309(6) 0.0886(13) 0.7188(12) 0.066(4) Uani 1 1 d . U . . .
C7A C 0.3564(8) -0.0568(14) 0.5426(15) 0.056(4) Uani 1 1 d . U . . .
H7AA H 0.340299 -0.053326 0.488750 0.068 Uiso 1 1 calc R U . . .
H7AB H 0.366021 -0.118570 0.549078 0.068 Uiso 1 1 calc R U . . .
O2A O 0.1635(6) -0.0176(15) 0.6223(11) 0.072(5) Uani 1 1 d . U . . .
C5A C 0.2936(8) -0.1017(12) 0.6238(15) 0.053(4) Uani 1 1 d . U . . .
H5AA H 0.276929 -0.101702 0.570625 0.063 Uiso 1 1 calc R U . . .
H5AB H 0.304610 -0.162099 0.632495 0.063 Uiso 1 1 calc R U . . .
C8A C 0.3928(10) 0.0028(16) 0.5357(16) 0.066(5) Uani 1 1 d . U . . .
H8AA H 0.403697 -0.000411 0.477251 0.079 Uiso 1 1 calc R U . . .
H8AB H 0.384736 0.064712 0.546887 0.079 Uiso 1 1 calc R U . . .
C1A C 0.1854(7) -0.0189(17) 0.7823(15) 0.053(4) Uani 1 1 d . U . . .
H1AB H 0.174848 -0.007196 0.839921 0.064 Uiso 1 1 calc R U . . .
H1AC H 0.194316 -0.081457 0.780544 0.064 Uiso 1 1 calc R U . . .
O3A O 0.1162(6) -0.0734(15) 0.7262(14) 0.081(5) Uani 1 1 d . U . . .
O2B O 0.5370(7) 0.6613(15) 0.7877(14) 0.085(5) Uani 1 1 d . U . . .
C2A C 0.2243(7) 0.0440(15) 0.7666(14) 0.049(4) Uani 1 1 d . U . . .
H2AB H 0.214919 0.105695 0.758806 0.058 Uiso 1 1 calc R U . . .
H2AC H 0.242500 0.042152 0.817593 0.058 Uiso 1 1 calc R U . . .
N1B N 0.5235(8) 0.740(2) 0.5386(18) 0.091(6) Uani 1 1 d . U . . .
O4A O 0.4245(8) -0.0247(17) 0.5980(16) 0.101(7) Uani 1 1 d . U . . .
H4AC H 0.444591 0.008937 0.594397 0.151 Uiso 1 1 calc R U . . .
O4B O 0.4618(8) 0.6895(15) 0.2063(19) 0.109(8) Uani 1 1 d . U . . .
H4BA H 0.462590 0.693844 0.153075 0.164 Uiso 1 1 calc R U . . .
C8B C 0.4368(7) 0.757(2) 0.2390(19) 0.072(7) Uani 1 1 d . U . . .
H8BA H 0.408850 0.749899 0.215087 0.086 Uiso 1 1 calc R U . . .
H8BB H 0.447257 0.815009 0.221397 0.086 Uiso 1 1 calc R U . . .
C4B C 0.4720(10) 0.818(2) 0.457(2) 0.082(6) Uani 1 1 d . U . . .
H4BB H 0.463184 0.877138 0.436390 0.098 Uiso 1 1 calc R U . . .
H4BC H 0.450390 0.795036 0.494212 0.098 Uiso 1 1 calc R U . . .
C7B C 0.4356(8) 0.752(2) 0.3333(19) 0.080(7) Uani 1 1 d . U . . .
H7BA H 0.421663 0.696854 0.349575 0.096 Uiso 1 1 calc R U . . .
H7BB H 0.418894 0.802120 0.353803 0.096 Uiso 1 1 calc R U . . .
O3B O 0.5612(8) 0.5275(17) 0.7178(17) 0.109(8) Uani 1 1 d . U . . .
C1B C 0.5756(10) 0.676(2) 0.646(2) 0.083(6) Uani 1 1 d . U . . .
H1BB H 0.603307 0.658921 0.641653 0.100 Uiso 1 1 calc R U . . .
C6B C 0.5311(11) 0.680(3) 0.461(2) 0.100(8) Uani 1 1 d . U . . .
H6BA H 0.541823 0.622706 0.481106 0.120 Uiso 1 1 calc R U . . .
H6BB H 0.551930 0.708022 0.424831 0.120 Uiso 1 1 calc R U . . .
C5B C 0.4908(10) 0.665(2) 0.406(2) 0.084(7) Uani 1 1 d . U . . .
H5BA H 0.496574 0.627709 0.355307 0.101 Uiso 1 1 calc R U . . .
H5BB H 0.469954 0.634402 0.440237 0.101 Uiso 1 1 calc R U . . .
C3B C 0.5078(11) 0.828(3) 0.506(2) 0.097(8) Uani 1 1 d . U . . .
H3BB H 0.502588 0.867481 0.554640 0.117 Uiso 1 1 calc R U . . .
H3BC H 0.528909 0.855938 0.470342 0.117 Uiso 1 1 calc R U . . .
C2B C 0.5603(10) 0.754(3) 0.603(2) 0.096(8) Uani 1 1 d . U . . .
H2BB H 0.582960 0.781389 0.571099 0.115 Uiso 1 1 calc R U . . .
H2BC H 0.551874 0.797464 0.646636 0.115 Uiso 1 1 calc R U . . .
S3 S 0.0045(4) 0.0010(8) 1.1888(8) 0.118(3) Uani 1 1 d D U . . .
O1C O -0.0298(8) 0.0005(17) 1.1285(18) 0.141(6) Uani 1 1 d D U . . .
O3C O 0.0149(9) 0.0845(14) 1.2347(17) 0.154(6) Uani 1 1 d D U . . .
C3C C 0.102(2) -0.234(5) 1.087(4) 0.214(12) Uani 1 1 d D U . . .
H3CB H 0.087043 -0.273318 1.126246 0.257 Uiso 1 1 calc R U . . .
H3CC H 0.119442 -0.193742 1.120499 0.257 Uiso 1 1 calc R U . . .
C8C C 0.102(2) -0.550(3) 0.924(5) 0.235(9) Uani 1 1 d D U . . .
H8CA H 0.102739 -0.565347 0.865657 0.282 Uiso 1 1 calc R U . . .
N1C N 0.0708(18) -0.180(3) 1.029(4) 0.217(8) Uani 1 1 d D U . . .
C4C C 0.128(2) -0.290(5) 1.022(4) 0.228(8) Uani 1 1 d D U . . .
H4CA H 0.156385 -0.286478 1.019872 0.273 Uiso 1 1 calc R U . . .
O4C O 0.1001(16) -0.636(3) 0.968(3) 0.242(10) Uani 1 1 d D U . . .
H4CB H 0.099742 -0.676373 0.932323 0.362 Uiso 1 1 calc R U . . .
C1C C 0.0432(9) -0.008(2) 1.122(2) 0.190(9) Uani 1 1 d D U . . .
N2C N 0.1018(19) -0.351(3) 0.962(4) 0.231(8) Uani 1 1 d D U . . .
C6C C 0.050(2) -0.260(4) 0.981(4) 0.228(8) Uani 1 1 d D U . . .
H6CA H 0.024908 -0.282893 1.000330 0.273 Uiso 1 1 calc R U . . .
C5C C 0.072(2) -0.301(5) 0.901(4) 0.229(8) Uani 1 1 d D U . . .
H5CA H 0.053672 -0.340999 0.866639 0.275 Uiso 1 1 calc R U . . .
H5CB H 0.084723 -0.256902 0.863922 0.275 Uiso 1 1 calc R U . . .
C7C C 0.103(2) -0.445(3) 0.926(5) 0.232(8) Uani 1 1 d D U . . .
H7CA H 0.108332 -0.433066 0.867253 0.279 Uiso 1 1 calc R U . . .
O2C O 0.0124(9) -0.0809(15) 1.2411(17) 0.150(6) Uani 1 1 d D U . . .
C2C C 0.0499(18) -0.099(3) 1.070(4) 0.218(13) Uani 1 1 d D U . . .
O1X O 0.3702(5) -0.0809(10) 0.7631(9) 0.051(4) Uani 1 1 d . . . . .
O2X O 0.0605(10) 0.169(2) 1.023(2) 0.058(9) Uani 0.54(3) 1 d . U P . .
O3X O 0.0992(9) 0.2381(19) 1.0781(18) 0.038(8) Uani 0.46(3) 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O41 1.692(12) . ?
W1 O28 1.884(11) . ?
W1 O1 1.906(10) . ?
W1 O8 1.918(12) . ?
W1 O15 1.951(13) . ?
W1 O16 2.358(10) . ?
W2 O35 1.712(11) . ?
W2 O33 1.885(12) . ?
W2 O1 1.898(11) . ?
W2 O5 1.917(11) . ?
W2 O2 1.941(12) . ?
W2 O6 2.323(10) . ?
W3 O40 1.719(12) . ?
W3 O3 1.895(12) . ?
W3 O2 1.893(12) . ?
W3 O30 1.905(11) . ?
W3 O14 1.910(12) . ?
W3 O6 2.349(11) . ?
W4 O4 1.693(11) . ?
W4 O32 1.903(11) . ?
W4 O31 1.916(10) . ?
W4 O5 1.924(11) . ?
W4 O3 1.922(12) . ?
W4 O6 2.342(11) . ?
W5 O34 1.695(11) . ?
W5 O8 1.873(12) . ?
W5 O20 1.900(11) . ?
W5 O9 1.920(12) . ?
W5 O33 1.923(11) . ?
W5 O7 2.346(9) . ?
W6 O43 1.719(13) . ?
W6 O9 1.910(11) . ?
W6 O10 1.911(11) . ?
W6 O21 1.912(11) . ?
W6 O32 1.915(11) . ?
W6 O7 2.374(10) . ?
W7 O42 1.704(13) . ?
W7 O31 1.900(10) . ?
W7 O10 1.920(12) . ?
W7 O26 1.922(11) . ?
W7 O11 1.937(13) . ?
W7 O25 2.320(11) . ?
W8 O39 1.704(12) . ?
W8 O30 1.900(11) . ?
W8 O12 1.912(13) . ?
W8 O24 1.914(11) . ?
W8 O11 1.939(13) . ?
W8 O25 2.365(10) . ?
W9 O13 1.693(13) . ?
W9 O12 1.893(12) . ?
W9 O14 1.903(12) . ?
W9 O29 1.919(12) . ?
W9 O15 1.938(13) . ?
W9 O16 2.301(11) . ?
W10 O27 1.700(11) . ?
W10 O17 1.915(11) . ?
W10 O22 1.914(12) . ?
W10 O29 1.945(13) . ?
W10 O28 1.957(11) . ?
W10 O16 2.362(10) . ?
W11 O18 1.709(11) . ?
W11 O17 1.887(12) . ?
W11 O19 1.890(11) . ?
W11 O24 1.924(12) . ?
W11 O26 1.927(12) . ?
W11 O25 2.338(10) . ?
W12 O23 1.703(12) . ?
W12 O22 1.898(12) . ?
W12 O20 1.910(11) . ?
W12 O19 1.917(11) . ?
W12 O21 1.935(12) . ?
W12 O7 2.323(10) . ?
Si1 O7 1.614(11) . ?
Si1 O6 1.631(10) . ?
Si1 O25 1.634(10) . ?
Si1 O16 1.650(11) . ?
S1 O2A 1.438(18) . ?
S1 O3A 1.445(19) . ?
S1 O1A 1.460(19) . ?
S1 C1A 1.72(2) . ?
S2 O3B 1.40(2) . ?
S2 O1B 1.46(2) . ?
S2 O2B 1.47(2) . ?
S2 C1B 1.72(3) . ?
N2A C7A 1.47(3) . ?
N2A C5A 1.52(3) . ?
N2A C4A 1.52(2) . ?
N1A C3A 1.45(3) . ?
N1A C6A 1.49(2) . ?
N1A C2A 1.55(3) . ?
C3A C4A 1.49(3) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C4A H4AA 0.9700 . ?
C4A H4AB 0.9700 . ?
C6A C5A 1.48(3) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
N2B C7B 1.46(3) . ?
N2B C5B 1.48(4) . ?
N2B C4B 1.53(4) . ?
C7A C8A 1.47(4) . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C8A O4A 1.44(4) . ?
C8A H8AA 0.9700 . ?
C8A H8AB 0.9700 . ?
C1A C2A 1.58(3) . ?
C1A H1AB 0.9700 . ?
C1A H1AC 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A H2AC 0.9700 . ?
N1B C3B 1.48(4) . ?
N1B C6B 1.51(5) . ?
N1B C2B 1.54(4) . ?
O4A H4AC 0.8200 . ?
O4B C8B 1.38(3) . ?
O4B H4BA 0.8200 . ?
C8B C7B 1.45(4) . ?
C8B H8BA 0.9700 . ?
C8B H8BB 0.9700 . ?
C4B C3B 1.37(4) . ?
C4B H4BB 0.9700 . ?
C4B H4BC 0.9700 . ?
C7B H7BA 0.9700 . ?
C7B H7BB 0.9700 . ?
C1B C2B 1.43(4) . ?
C1B H1BB 0.9300 . ?
C6B C5B 1.56(4) . ?
C6B H6BA 0.9700 . ?
C6B H6BB 0.9700 . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C3B H3BB 0.9700 . ?
C3B H3BC 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B H2BC 0.9700 . ?
S3 O1C 1.429(17) . ?
S3 O3C 1.461(17) . ?
S3 O2C 1.475(17) . ?
S3 C1C 1.630(19) . ?
C3C N1C 1.54(2) . ?
C3C C4C 1.55(2) . ?
C3C H3CB 0.9700 . ?
C3C H3CC 0.9700 . ?
C8C O4C 1.43(2) . ?
C8C C7C 1.56(2) . ?
C8C H8CA 0.9300 . ?
N1C C2C 1.513(17) . ?
N1C C6C 1.54(2) . ?
C4C N2C 1.53(3) . ?
C4C H4CA 0.9300 . ?
O4C H4CB 0.8200 . ?
C1C C2C 1.596(19) . ?
N2C C7C 1.502(18) . ?
N2C C5C 1.53(3) . ?
C6C C5C 1.55(2) . ?
C6C H6CA 0.9300 . ?
C5C H5CA 0.9700 . ?
C5C H5CB 0.9700 . ?
C7C H7CA 0.9300 . ?

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
O41 W1 O28 100.0(5) . . ?
O41 W1 O1 102.6(5) . . ?
O28 W1 O1 157.4(5) . . ?
O41 W1 O8 103.9(6) . . ?
O28 W1 O8 90.1(5) . . ?
O1 W1 O8 85.2(5) . . ?
O41 W1 O15 98.6(6) . . ?
O28 W1 O15 88.5(5) . . ?
O1 W1 O15 87.5(5) . . ?
O8 W1 O15 157.3(5) . . ?
O41 W1 O16 169.3(5) . . ?
O28 W1 O16 74.2(4) . . ?
O1 W1 O16 83.4(4) . . ?
O8 W1 O16 85.2(4) . . ?
O15 W1 O16 72.7(5) . . ?
O35 W2 O33 100.8(6) . . ?
O35 W2 O1 102.8(5) . . ?
O33 W2 O1 86.6(5) . . ?
O35 W2 O5 98.4(5) . . ?
O33 W2 O5 88.3(5) . . ?
O1 W2 O5 158.7(4) . . ?
O35 W2 O2 100.9(6) . . ?
O33 W2 O2 158.2(5) . . ?
O1 W2 O2 90.7(5) . . ?
O5 W2 O2 86.4(5) . . ?
O35 W2 O6 169.9(5) . . ?
O33 W2 O6 85.2(4) . . ?
O1 W2 O6 85.5(4) . . ?
O5 W2 O6 73.5(4) . . ?
O2 W2 O6 73.0(4) . . ?
O40 W3 O3 99.5(7) . . ?
O40 W3 O2 100.6(6) . . ?
O3 W3 O2 88.0(5) . . ?
O40 W3 O30 101.6(6) . . ?
O3 W3 O30 88.6(5) . . ?
O2 W3 O30 157.8(5) . . ?
O40 W3 O14 103.3(7) . . ?
O3 W3 O14 157.1(5) . . ?
O2 W3 O14 89.4(5) . . ?
O30 W3 O14 85.3(5) . . ?
O40 W3 O6 169.9(6) . . ?
O3 W3 O6 72.7(4) . . ?
O2 W3 O6 73.2(4) . . ?
O30 W3 O6 84.8(4) . . ?
O14 W3 O6 84.8(5) . . ?
O4 W4 O32 102.4(6) . . ?
O4 W4 O31 100.5(5) . . ?
O32 W4 O31 85.2(5) . . ?
O4 W4 O5 102.0(5) . . ?
O32 W4 O5 89.7(5) . . ?
O31 W4 O5 157.6(5) . . ?
O4 W4 O3 99.7(6) . . ?
O32 W4 O3 157.7(5) . . ?
O31 W4 O3 88.2(5) . . ?
O5 W4 O3 88.3(5) . . ?
O4 W4 O6 170.5(5) . . ?
O32 W4 O6 85.8(4) . . ?
O31 W4 O6 84.9(4) . . ?
O5 W4 O6 73.0(4) . . ?
O3 W4 O6 72.4(4) . . ?
O34 W5 O8 104.6(5) . . ?
O34 W5 O20 101.0(5) . . ?
O8 W5 O20 89.2(5) . . ?
O34 W5 O9 98.1(5) . . ?
O8 W5 O9 157.3(5) . . ?
O20 W5 O9 87.8(5) . . ?
O34 W5 O33 102.0(5) . . ?
O8 W5 O33 85.5(5) . . ?
O20 W5 O33 156.9(4) . . ?
O9 W5 O33 88.5(5) . . ?
O34 W5 O7 169.4(5) . . ?
O8 W5 O7 84.2(4) . . ?
O20 W5 O7 72.8(4) . . ?
O9 W5 O7 73.4(4) . . ?
O33 W5 O7 84.4(4) . . ?
O43 W6 O9 99.6(6) . . ?
O43 W6 O10 102.8(6) . . ?
O9 W6 O10 157.5(5) . . ?
O43 W6 O21 101.0(6) . . ?
O9 W6 O21 88.4(5) . . ?
O10 W6 O21 89.4(5) . . ?
O43 W6 O32 101.2(6) . . ?
O9 W6 O32 88.2(5) . . ?
O10 W6 O32 85.5(5) . . ?
O21 W6 O32 157.8(5) . . ?
O43 W6 O7 170.5(5) . . ?
O9 W6 O7 72.9(4) . . ?
O10 W6 O7 85.1(4) . . ?
O21 W6 O7 73.5(4) . . ?
O32 W6 O7 84.5(4) . . ?
O42 W7 O31 101.8(6) . . ?
O42 W7 O10 101.4(6) . . ?
O31 W7 O10 84.7(5) . . ?
O42 W7 O26 100.2(6) . . ?
O31 W7 O26 158.0(5) . . ?
O10 W7 O26 90.1(5) . . ?
O42 W7 O11 99.9(6) . . ?
O31 W7 O11 88.6(5) . . ?
O10 W7 O11 158.6(5) . . ?
O26 W7 O11 88.5(5) . . ?
O42 W7 O25 171.4(5) . . ?
O31 W7 O25 84.1(4) . . ?
O10 W7 O25 85.3(4) . . ?
O26 W7 O25 74.1(4) . . ?
O11 W7 O25 73.8(4) . . ?
O39 W8 O30 101.3(6) . . ?
O39 W8 O12 101.2(7) . . ?
O30 W8 O12 85.7(5) . . ?
O39 W8 O24 101.4(6) . . ?
O30 W8 O24 157.3(5) . . ?
O12 W8 O24 90.0(5) . . ?
O39 W8 O11 101.5(6) . . ?
O30 W8 O11 88.4(5) . . ?
O12 W8 O11 157.2(5) . . ?
O24 W8 O11 86.9(5) . . ?
O39 W8 O25 171.9(6) . . ?
O30 W8 O25 84.4(4) . . ?
O12 W8 O25 84.9(4) . . ?
O24 W8 O25 73.0(4) . . ?
O11 W8 O25 72.7(4) . . ?
O13 W9 O12 102.7(6) . . ?
O13 W9 O14 101.7(6) . . ?
O12 W9 O14 86.6(5) . . ?
O13 W9 O29 97.9(6) . . ?
O12 W9 O29 89.8(5) . . ?
O14 W9 O29 160.5(5) . . ?
O13 W9 O15 98.5(6) . . ?
O12 W9 O15 158.8(5) . . ?
O14 W9 O15 89.6(5) . . ?
O29 W9 O15 86.9(5) . . ?
O13 W9 O16 169.9(5) . . ?
O12 W9 O16 84.7(4) . . ?
O14 W9 O16 85.5(5) . . ?
O29 W9 O16 75.1(4) . . ?
O15 W9 O16 74.2(4) . . ?
O27 W10 O17 105.0(5) . . ?
O27 W10 O22 102.0(5) . . ?
O17 W10 O22 86.0(5) . . ?
O27 W10 O29 101.2(5) . . ?
O17 W10 O29 90.8(5) . . ?
O22 W10 O29 156.6(4) . . ?
O27 W10 O28 98.0(5) . . ?
O17 W10 O28 156.9(4) . . ?
O22 W10 O28 87.1(5) . . ?
O29 W10 O28 86.8(5) . . ?
O27 W10 O16 169.2(5) . . ?
O17 W10 O16 84.5(4) . . ?
O22 W10 O16 83.5(4) . . ?
O29 W10 O16 73.1(4) . . ?
O28 W10 O16 72.9(4) . . ?
O18 W11 O17 101.3(5) . . ?
O18 W11 O19 102.4(5) . . ?
O17 W11 O19 87.8(5) . . ?
O18 W11 O24 99.6(5) . . ?
O17 W11 O24 89.3(5) . . ?
O19 W11 O24 157.9(4) . . ?
O18 W11 O26 99.5(5) . . ?
O17 W11 O26 159.1(5) . . ?
O19 W11 O26 88.8(5) . . ?
O24 W11 O26 86.2(5) . . ?
O18 W11 O25 170.4(5) . . ?
O17 W11 O25 85.5(4) . . ?
O19 W11 O25 84.4(4) . . ?
O24 W11 O25 73.5(4) . . ?
O26 W11 O25 73.6(4) . . ?
O23 W12 O22 103.4(5) . . ?
O23 W12 O20 99.8(5) . . ?
O22 W12 O20 89.1(5) . . ?
O23 W12 O19 102.6(5) . . ?
O22 W12 O19 86.7(5) . . ?
O20 W12 O19 157.5(4) . . ?
O23 W12 O21 99.0(6) . . ?
O22 W12 O21 157.5(4) . . ?
O20 W12 O21 87.3(5) . . ?
O19 W12 O21 88.2(5) . . ?
O23 W12 O7 170.3(5) . . ?
O22 W12 O7 83.4(4) . . ?
O20 W12 O7 73.2(4) . . ?
O19 W12 O7 84.4(4) . . ?
O21 W12 O7 74.3(4) . . ?
O7 Si1 O6 110.2(5) . . ?
O7 Si1 O25 109.6(6) . . ?
O6 Si1 O25 109.1(5) . . ?
O7 Si1 O16 110.2(5) . . ?
O6 Si1 O16 107.7(6) . . ?
O25 Si1 O16 110.0(5) . . ?
O2A S1 O3A 110.7(13) . . ?
O2A S1 O1A 112.7(12) . . ?
O3A S1 O1A 114.9(12) . . ?
O2A S1 C1A 107.0(12) . . ?
O3A S1 C1A 104.5(12) . . ?
O1A S1 C1A 106.4(12) . . ?
O3B S2 O1B 111.2(16) . . ?
O3B S2 O2B 112.8(15) . . ?
O1B S2 O2B 114.3(13) . . ?
O3B S2 C1B 106.1(16) . . ?
O1B S2 C1B 106.6(13) . . ?
O2B S2 C1B 105.2(16) . . ?
W2 O1 W1 151.2(7) . . ?
W3 O2 W2 122.0(6) . . ?
W3 O3 W4 123.4(5) . . ?
W2 O5 W4 121.6(5) . . ?
Si1 O6 W2 124.0(6) . . ?
Si1 O6 W4 123.3(6) . . ?
W2 O6 W4 91.9(3) . . ?
Si1 O6 W3 124.7(6) . . ?
W2 O6 W3 91.8(4) . . ?
W4 O6 W3 91.5(3) . . ?
Si1 O7 W12 124.7(5) . . ?
Si1 O7 W5 124.9(6) . . ?
W12 O7 W5 91.4(3) . . ?
Si1 O7 W6 123.9(5) . . ?
W12 O7 W6 91.0(4) . . ?
W5 O7 W6 90.8(3) . . ?
W5 O8 W1 153.1(6) . . ?
W6 O9 W5 122.8(6) . . ?
W6 O10 W7 151.4(7) . . ?
W7 O11 W8 121.2(5) . . ?
W9 O12 W8 151.1(7) . . ?
W9 O14 W3 150.7(7) . . ?
W9 O15 W1 120.3(6) . . ?
Si1 O16 W9 125.7(5) . . ?
Si1 O16 W1 123.6(5) . . ?
W9 O16 W1 92.8(4) . . ?
Si1 O16 W10 122.6(6) . . ?
W9 O16 W10 91.7(4) . . ?
W1 O16 W10 90.8(3) . . ?
W11 O17 W10 151.0(6) . . ?
W11 O19 W12 150.1(7) . . ?
W5 O20 W12 122.6(5) . . ?
W6 O21 W12 121.1(6) . . ?
W12 O22 W10 152.4(6) . . ?
W8 O24 W11 122.3(5) . . ?
Si1 O25 W7 125.5(6) . . ?
Si1 O25 W11 123.1(5) . . ?
W7 O25 W11 91.7(4) . . ?
Si1 O25 W8 123.5(6) . . ?
W7 O25 W8 92.2(3) . . ?
W11 O25 W8 91.2(3) . . ?
W7 O26 W11 120.5(6) . . ?
W1 O28 W10 122.2(6) . . ?
W9 O29 W10 120.0(6) . . ?
W8 O30 W3 152.4(7) . . ?
W7 O31 W4 152.6(6) . . ?
W4 O32 W6 151.3(6) . . ?
W2 O33 W5 150.8(6) . . ?
C7A N2A C5A 112.8(16) . . ?
C7A N2A C4A 111.4(15) . . ?
C5A N2A C4A 106.9(15) . . ?
C3A N1A C6A 108.3(16) . . ?
C3A N1A C2A 105.0(15) . . ?
C6A N1A C2A 110.9(15) . . ?
N1A C3A C4A 111.4(16) . . ?
N1A C3A H3AA 109.3 . . ?
C4A C3A H3AA 109.3 . . ?
N1A C3A H3AB 109.3 . . ?
C4A C3A H3AB 109.3 . . ?
H3AA C3A H3AB 108.0 . . ?
C3A C4A N2A 111.0(15) . . ?
C3A C4A H4AA 109.4 . . ?
N2A C4A H4AA 109.4 . . ?
C3A C4A H4AB 109.4 . . ?
N2A C4A H4AB 109.4 . . ?
H4AA C4A H4AB 108.0 . . ?
N1A C6A C5A 110.7(17) . . ?
N1A C6A H6AA 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
N1A C6A H6AB 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 108.1 . . ?
C7B N2B C5B 113(2) . . ?
C7B N2B C4B 108(2) . . ?
C5B N2B C4B 111(2) . . ?
N2A C7A C8A 114.3(18) . . ?
N2A C7A H7AA 108.7 . . ?
C8A C7A H7AA 108.7 . . ?
N2A C7A H7AB 108.7 . . ?
C8A C7A H7AB 108.7 . . ?
H7AA C7A H7AB 107.6 . . ?
C6A C5A N2A 110.3(16) . . ?
C6A C5A H5AA 109.6 . . ?
N2A C5A H5AA 109.6 . . ?
C6A C5A H5AB 109.6 . . ?
N2A C5A H5AB 109.6 . . ?
H5AA C5A H5AB 108.1 . . ?
O4A C8A C7A 110(2) . . ?
O4A C8A H8AA 109.7 . . ?
C7A C8A H8AA 109.7 . . ?
O4A C8A H8AB 109.7 . . ?
C7A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
C2A C1A S1 113.3(16) . . ?
C2A C1A H1AB 108.9 . . ?
S1 C1A H1AB 108.9 . . ?
C2A C1A H1AC 108.9 . . ?
S1 C1A H1AC 108.9 . . ?
H1AB C1A H1AC 107.7 . . ?
N1A C2A C1A 111.8(17) . . ?
N1A C2A H2AB 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
N1A C2A H2AC 109.2 . . ?
C1A C2A H2AC 109.2 . . ?
H2AB C2A H2AC 107.9 . . ?
C3B N1B C6B 108(3) . . ?
C3B N1B C2B 110(3) . . ?
C6B N1B C2B 117(3) . . ?
C8A O4A H4AC 109.5 . . ?
C8B O4B H4BA 109.5 . . ?
O4B C8B C7B 111(3) . . ?
O4B C8B H8BA 109.4 . . ?
C7B C8B H8BA 109.4 . . ?
O4B C8B H8BB 109.4 . . ?
C7B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C3B C4B N2B 114(3) . . ?
C3B C4B H4BB 108.7 . . ?
N2B C4B H4BB 108.7 . . ?
C3B C4B H4BC 108.7 . . ?
N2B C4B H4BC 108.7 . . ?
H4BB C4B H4BC 107.6 . . ?
C8B C7B N2B 116(2) . . ?
C8B C7B H7BA 108.4 . . ?
N2B C7B H7BA 108.4 . . ?
C8B C7B H7BB 108.4 . . ?
N2B C7B H7BB 108.4 . . ?
H7BA C7B H7BB 107.4 . . ?
C2B C1B S2 119(3) . . ?
C2B C1B H1BB 120.5 . . ?
S2 C1B H1BB 120.5 . . ?
N1B C6B C5B 112(3) . . ?
N1B C6B H6BA 109.2 . . ?
C5B C6B H6BA 109.2 . . ?
N1B C6B H6BB 109.2 . . ?
C5B C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
N2B C5B C6B 106(3) . . ?
N2B C5B H5BA 110.5 . . ?
C6B C5B H5BA 110.5 . . ?
N2B C5B H5BB 110.5 . . ?
C6B C5B H5BB 110.5 . . ?
H5BA C5B H5BB 108.7 . . ?
C4B C3B N1B 112(3) . . ?
C4B C3B H3BB 109.3 . . ?
N1B C3B H3BB 109.3 . . ?
C4B C3B H3BC 109.3 . . ?
N1B C3B H3BC 109.3 . . ?
H3BB C3B H3BC 107.9 . . ?
C1B C2B N1B 116(3) . . ?
C1B C2B H2BB 108.3 . . ?
N1B C2B H2BB 108.3 . . ?
C1B C2B H2BC 108.3 . . ?
N1B C2B H2BC 108.3 . . ?
H2BB C2B H2BC 107.4 . . ?
O1C S3 O3C 118.9(13) . . ?
O1C S3 O2C 118.2(13) . . ?
O3C S3 O2C 113.5(12) . . ?
O1C S3 C1C 100.7(13) . . ?
O3C S3 C1C 101.4(13) . . ?
O2C S3 C1C 98.8(13) . . ?
N1C C3C C4C 105(5) . . ?
N1C C3C H3CB 110.8 . . ?
C4C C3C H3CB 110.8 . . ?
N1C C3C H3CC 110.8 . . ?
C4C C3C H3CC 110.8 . . ?
H3CB C3C H3CC 108.8 . . ?
O4C C8C C7C 151(8) . . ?
O4C C8C H8CA 104.4 . . ?
C7C C8C H8CA 104.4 . . ?
C2C N1C C6C 128(5) . . ?
C2C N1C C3C 117(6) . . ?
C6C N1C C3C 98(4) . . ?
N2C C4C C3C 114(5) . . ?
N2C C4C H4CA 122.8 . . ?
C3C C4C H4CA 122.8 . . ?
C8C O4C H4CB 109.5 . . ?
C2C C1C S3 119.4(19) . . ?
C7C N2C C4C 139(6) . . ?
C7C N2C C5C 104(6) . . ?
C4C N2C C5C 115(5) . . ?
N1C C6C C5C 119(6) . . ?
N1C C6C H6CA 120.4 . . ?
C5C C6C H6CA 120.4 . . ?
N2C C5C C6C 89(4) . . ?
N2C C5C H5CA 113.7 . . ?
C6C C5C H5CA 113.7 . . ?
N2C C5C H5CB 113.7 . . ?
C6C C5C H5CB 113.7 . . ?
H5CA C5C H5CB 111.0 . . ?
N2C C7C C8C 159(8) . . ?
N2C C7C H7CA 100.7 . . ?
C8C C7C H7CA 100.7 . . ?
N1C C2C C1C 161(6) . . ?

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
O35 W2 O1 W1 -127.1(13) . . . . ?
O33 W2 O1 W1 -26.8(13) . . . . ?
O5 W2 O1 W1 50(2) . . . . ?
O2 W2 O1 W1 131.5(13) . . . . ?
O6 W2 O1 W1 58.6(13) . . . . ?
O40 W3 O2 W2 -172.5(8) . . . . ?
O3 W3 O2 W2 -73.2(8) . . . . ?
O30 W3 O2 W2 8(2) . . . . ?
O14 W3 O2 W2 84.0(8) . . . . ?
O6 W3 O2 W2 -0.7(6) . . . . ?
O40 W3 O3 W4 170.8(7) . . . . ?
O2 W3 O3 W4 70.4(7) . . . . ?
O30 W3 O3 W4 -87.7(7) . . . . ?
O14 W3 O3 W4 -13.4(16) . . . . ?
O6 W3 O3 W4 -2.6(6) . . . . ?
O7 Si1 O6 W2 -59.1(8) . . . . ?
O25 Si1 O6 W2 -179.5(6) . . . . ?
O16 Si1 O6 W2 61.1(8) . . . . ?
O7 Si1 O6 W4 60.4(8) . . . . ?
O25 Si1 O6 W4 -60.1(8) . . . . ?
O16 Si1 O6 W4 -179.4(5) . . . . ?
O7 Si1 O6 W3 -180.0(6) . . . . ?
O25 Si1 O6 W3 59.6(8) . . . . ?
O16 Si1 O6 W3 -59.8(8) . . . . ?
O6 Si1 O7 W12 179.8(6) . . . . ?
O25 Si1 O7 W12 -60.1(8) . . . . ?
O16 Si1 O7 W12 61.1(8) . . . . ?
O6 Si1 O7 W5 58.5(8) . . . . ?
O25 Si1 O7 W5 178.6(6) . . . . ?
O16 Si1 O7 W5 -60.2(7) . . . . ?
O6 Si1 O7 W6 -60.8(8) . . . . ?
O25 Si1 O7 W6 59.3(7) . . . . ?
O16 Si1 O7 W6 -179.5(5) . . . . ?
O34 W5 O8 W1 128.2(14) . . . . ?
O20 W5 O8 W1 -130.6(14) . . . . ?
O9 W5 O8 W1 -48(2) . . . . ?
O33 W5 O8 W1 27.0(13) . . . . ?
O7 W5 O8 W1 -57.8(13) . . . . ?
O13 W9 O12 W8 127.2(15) . . . . ?
O14 W9 O12 W8 26.0(15) . . . . ?
O29 W9 O12 W8 -134.8(15) . . . . ?
O15 W9 O12 W8 -54(2) . . . . ?
O16 W9 O12 W8 -59.8(14) . . . . ?
O7 Si1 O16 W9 -179.8(6) . . . . ?
O6 Si1 O16 W9 60.0(7) . . . . ?
O25 Si1 O16 W9 -58.8(8) . . . . ?
O7 Si1 O16 W1 56.9(8) . . . . ?
O6 Si1 O16 W1 -63.3(7) . . . . ?
O25 Si1 O16 W1 177.9(6) . . . . ?
O7 Si1 O16 W10 -59.6(7) . . . . ?
O6 Si1 O16 W10 -179.8(5) . . . . ?
O25 Si1 O16 W10 61.4(7) . . . . ?
O18 W11 O17 W10 127.6(14) . . . . ?
O19 W11 O17 W10 25.3(14) . . . . ?
O24 W11 O17 W10 -132.8(14) . . . . ?
O26 W11 O17 W10 -55(2) . . . . ?
O25 W11 O17 W10 -59.3(13) . . . . ?
O18 W11 O19 W12 -125.7(12) . . . . ?
O17 W11 O19 W12 -24.6(12) . . . . ?
O24 W11 O19 W12 58(2) . . . . ?
O26 W11 O19 W12 134.8(12) . . . . ?
O25 W11 O19 W12 61.1(12) . . . . ?
O23 W12 O22 W10 -124.1(13) . . . . ?
O20 W12 O22 W10 136.0(13) . . . . ?
O19 W12 O22 W10 -21.9(13) . . . . ?
O21 W12 O22 W10 55(2) . . . . ?
O7 W12 O22 W10 62.8(13) . . . . ?
O7 Si1 O25 W7 -59.9(8) . . . . ?
O6 Si1 O25 W7 60.9(8) . . . . ?
O16 Si1 O25 W7 178.8(6) . . . . ?
O7 Si1 O25 W11 60.7(8) . . . . ?
O6 Si1 O25 W11 -178.6(6) . . . . ?
O16 Si1 O25 W11 -60.6(8) . . . . ?
O7 Si1 O25 W8 178.2(6) . . . . ?
O6 Si1 O25 W8 -61.1(8) . . . . ?
O16 Si1 O25 W8 56.9(8) . . . . ?
O41 W1 O28 W10 170.4(8) . . . . ?
O1 W1 O28 W10 -7.7(18) . . . . ?
O8 W1 O28 W10 -85.5(7) . . . . ?
O15 W1 O28 W10 71.9(7) . . . . ?
O16 W1 O28 W10 -0.5(6) . . . . ?
O39 W8 O30 W3 128.1(16) . . . . ?
O12 W8 O30 W3 27.4(16) . . . . ?
O24 W8 O30 W3 -52(3) . . . . ?
O11 W8 O30 W3 -130.6(16) . . . . ?
O25 W8 O30 W3 -57.8(16) . . . . ?
O35 W2 O33 W5 129.3(13) . . . . ?
O1 W2 O33 W5 26.9(13) . . . . ?
O5 W2 O33 W5 -132.4(13) . . . . ?
O2 W2 O33 W5 -57(2) . . . . ?
O6 W2 O33 W5 -58.8(13) . . . . ?
C6A N1A C3A C4A 59.8(19) . . . . ?
C2A N1A C3A C4A 178.3(15) . . . . ?
N1A C3A C4A N2A -60(2) . . . . ?
C7A N2A C4A C3A -179.9(17) . . . . ?
C5A N2A C4A C3A 56(2) . . . . ?
C3A N1A C6A C5A -61(2) . . . . ?
C2A N1A C6A C5A -175.5(17) . . . . ?
C5A N2A C7A C8A -176.3(19) . . . . ?
C4A N2A C7A C8A 63(2) . . . . ?
N1A C6A C5A N2A 61(2) . . . . ?
C7A N2A C5A C6A 179.8(17) . . . . ?
C4A N2A C5A C6A -57(2) . . . . ?
N2A C7A C8A O4A 79(2) . . . . ?
O2A S1 C1A C2A 56(2) . . . . ?
O3A S1 C1A C2A 173.5(18) . . . . ?
O1A S1 C1A C2A -65(2) . . . . ?
C3A N1A C2A C1A 178.8(16) . . . . ?
C6A N1A C2A C1A -64(2) . . . . ?
S1 C1A C2A N1A -72(2) . . . . ?
C7B N2B C4B C3B -180(3) . . . . ?
C5B N2B C4B C3B 56(3) . . . . ?
O4B C8B C7B N2B 55(4) . . . . ?
C5B N2B C7B C8B -100(3) . . . . ?
C4B N2B C7B C8B 137(3) . . . . ?
O3B S2 C1B C2B 163(3) . . . . ?
O1B S2 C1B C2B 44(3) . . . . ?
O2B S2 C1B C2B -78(3) . . . . ?
C3B N1B C6B C5B -60(4) . . . . ?
C2B N1B C6B C5B 175(3) . . . . ?
C7B N2B C5B C6B -174(3) . . . . ?
C4B N2B C5B C6B -53(3) . . . . ?
N1B C6B C5B N2B 58(4) . . . . ?
N2B C4B C3B N1B -58(4) . . . . ?
C6B N1B C3B C4B 59(4) . . . . ?
C2B N1B C3B C4B -173(3) . . . . ?
S2 C1B C2B N1B -57(4) . . . . ?
C3B N1B C2B C1B 174(3) . . . . ?
C6B N1B C2B C1B -62(4) . . . . ?
C4C C3C N1C C2C -163(5) . . . . ?
C4C C3C N1C C6C 57(6) . . . . ?
N1C C3C C4C N2C -57(8) . . . . ?
O1C S3 C1C C2C -69(4) . . . . ?
O3C S3 C1C C2C 169(4) . . . . ?
O2C S3 C1C C2C 52(4) . . . . ?
C3C C4C N2C C7C -138(9) . . . . ?
C3C C4C N2C C5C 63(8) . . . . ?
C2C N1C C6C C5C 143(7) . . . . ?
C3C N1C C6C C5C -83(7) . . . . ?
C7C N2C C5C C6C 135(6) . . . . ?
C4C N2C C5C C6C -59(6) . . . . ?
N1C C6C C5C N2C 78(7) . . . . ?
C4C N2C C7C C8C 69(24) . . . . ?
C5C N2C C7C C8C -130(19) . . . . ?
O4C C8C C7C N2C -8(32) . . . . ?
C6C N1C C2C C1C 176(13) . . . . ?
C3C N1C C2C C1C 49(19) . . . . ?
S3 C1C C2C N1C -137(15) . . . . ?

_refine_diff_density_max         7.394
_refine_diff_density_min         -3.147
_refine_diff_density_rms         0.485



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
