# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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. 
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#######################################################################

data_Cyt_PWN_20241213_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2530303'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H42 N9 O55 P W12'
_chemical_formula_weight         3609.86

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   13.5434(9)
_cell_length_b                   15.7745(11)
_cell_length_c                   29.268(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6252.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      32.82

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.835
_exptl_crystal_F_000             6440
_exptl_transmission_factor_min   0.076
_exptl_transmission_factor_max   0.350
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    22.128
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.350
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.076
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      295(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       'Phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81473
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15084
_reflns_number_gt                14331
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0211P)²+114.0692P] 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_abs_structure_details 
;
 Flack x determined using 5954 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.068(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         15084
_refine_ls_number_parameters     937
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0901
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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 0.98295(5) 0.03380(5) 0.65686(3) 0.02029(16) Uani 1 1 d . . . . .
W2 W 0.54974(5) -0.03140(5) 0.60467(3) 0.02030(16) Uani 1 1 d . . . . .
W3 W 0.73354(6) 0.15848(5) 0.49419(2) 0.02062(16) Uani 1 1 d . . . . .
W4 W 0.74638(6) -0.06368(5) 0.53358(3) 0.02128(16) Uani 1 1 d . . . . .
W5 W 0.53463(5) 0.18987(5) 0.56309(3) 0.02051(16) Uani 1 1 d . . . . .
W6 W 0.76743(6) 0.06730(5) 0.73169(3) 0.02186(16) Uani 1 1 d . . . . .
W7 W 0.76699(6) -0.10796(5) 0.64767(3) 0.02215(16) Uani 1 1 d . . . . .
W8 W 0.96623(5) 0.07303(5) 0.54184(3) 0.01916(15) Uani 1 1 d . . . . .
W9 W 0.97161(6) 0.23742(5) 0.61659(3) 0.02055(16) Uani 1 1 d . . . . .
W10 W 0.55510(5) 0.14718(5) 0.68638(3) 0.02135(16) Uani 1 1 d . . . . .
W11 W 0.73482(6) 0.32009(5) 0.57203(3) 0.02192(16) Uani 1 1 d . . . . .
W12 W 0.76168(6) 0.27183(5) 0.69461(3) 0.02200(16) Uani 1 1 d . . . . .
P1 P 0.7566(3) 0.1072(2) 0.61197(14) 0.0089(7) Uani 1 1 d . . . . .
O39 O 1.0559(10) 0.3152(10) 0.6232(5) 0.031(3) Uani 1 1 d . . . . .
O1 O 1.0484(10) 0.0488(8) 0.5001(5) 0.023(3) Uani 1 1 d . . . . .
O2 O 0.7350(11) 0.1639(9) 0.4364(4) 0.028(3) Uani 1 1 d . . . . .
O3 O 0.7881(10) 0.1887(9) 0.7389(5) 0.027(3) Uani 1 1 d . . . . .
O4 O 1.0154(10) 0.1782(10) 0.5644(5) 0.030(3) Uani 1 1 d . . . . .
O5 O 0.7858(13) -0.2036(10) 0.6732(6) 0.038(4) Uani 1 1 d . . . . .
O6 O 0.7875(10) 0.0315(11) 0.7852(5) 0.031(3) Uani 1 1 d . . . . .
O7 O 0.5968(10) 0.3003(9) 0.5656(5) 0.026(3) Uani 1 1 d . . . . .
O8 O 0.5266(10) 0.0716(9) 0.5707(4) 0.023(3) Uani 1 1 d . . . . .
O9 O 0.7122(9) 0.0385(9) 0.5048(4) 0.021(3) Uani 1 1 d . . . . .
O10 O 0.7482(10) 0.2724(10) 0.5118(5) 0.032(3) Uani 1 1 d . . . . .
O11 O 1.0307(10) 0.1508(9) 0.6527(5) 0.024(3) Uani 1 1 d . . . . .
O12 O 0.7437(10) -0.0333(8) 0.6985(4) 0.021(3) Uani 1 1 d . . . . .
O13 O 1.0763(11) -0.0131(10) 0.6875(5) 0.030(3) Uani 1 1 d . . . . .
O14 O 0.7572(11) -0.1306(9) 0.4888(5) 0.027(3) Uani 1 1 d . . . . .
O15 O 0.8707(10) 0.2883(9) 0.5819(5) 0.025(3) Uani 1 1 d . . . . .
O16 O 0.4160(10) 0.2155(11) 0.5511(5) 0.034(4) Uani 1 1 d . . . . .
O17 O 1.0267(10) 0.0207(8) 0.5940(4) 0.021(3) Uani 1 1 d . U . . .
O18 O 0.7227(10) 0.3141(11) 0.6364(5) 0.031(3) Uani 1 1 d . . . . .
O19 O 0.4425(11) 0.1578(12) 0.7116(5) 0.037(4) Uani 1 1 d . . . . .
O20 O 0.5314(10) 0.1932(10) 0.6285(4) 0.026(3) Uani 1 1 d . . . . .
O21 O 0.8685(9) 0.1101(8) 0.6082(4) 0.019(3) Uani 1 1 d . . . . .
O22 O 0.7237(9) 0.1356(8) 0.6595(4) 0.018(3) Uani 1 1 d . . . . .
O23 O 0.8755(9) -0.0203(9) 0.5380(5) 0.024(3) Uani 1 1 d . . . . .
O24 O 0.7425(12) 0.4237(9) 0.5612(5) 0.033(3) Uani 1 1 d . . . . .
O25 O 0.6114(9) -0.0770(10) 0.5507(5) 0.026(3) Uani 1 1 d . . . . .
O26 O 0.5421(10) 0.0398(9) 0.6574(4) 0.025(3) Uani 1 1 d . . . . .
O27 O 0.8937(10) -0.0592(10) 0.6459(5) 0.028(3) Uani 1 1 d . . . . .
O28 O 0.8960(10) 0.0646(9) 0.7051(4) 0.021(3) Uani 1 1 d . . . . .
O29 O 0.6242(10) 0.2468(10) 0.7043(5) 0.027(3) Uani 1 1 d . . . . .
O30 O 0.7800(11) 0.3580(11) 0.7260(5) 0.034(4) Uani 1 1 d . . . . .
O31 O 0.6266(9) -0.1102(9) 0.6395(4) 0.022(3) Uani 1 1 d . . . . .
O32 O 0.6309(9) 0.0904(9) 0.7337(4) 0.022(3) Uani 1 1 d . . . . .
O33 O 0.7777(10) -0.1355(9) 0.5850(5) 0.027(3) Uani 1 1 d . . . . .
O34 O 0.8674(9) 0.1353(10) 0.5106(5) 0.026(3) Uani 1 1 d . . . . .
O35 O 0.7110(9) 0.1672(9) 0.5766(4) 0.020(3) Uani 1 1 d . . . . .
O36 O 0.5947(10) 0.1740(9) 0.5053(5) 0.024(3) Uani 1 1 d . . . . .
O37 O 0.4379(10) -0.0806(10) 0.6043(5) 0.030(3) Uani 1 1 d . . . . .
O38 O 0.7207(9) 0.0158(9) 0.6027(5) 0.022(3) Uani 1 1 d . . . . .
O40 O 0.8889(9) 0.2558(9) 0.6679(5) 0.022(3) Uani 1 1 d . . . . .
N2B N 0.7395(12) 0.5171(12) 0.3743(5) 0.026(4) Uani 1 1 d . . . . .
O1A O 0.7807(12) 0.6343(11) 0.7703(6) 0.040(4) Uani 1 1 d . . . . .
O5C O 0.7435(15) -0.1652(14) 0.8422(6) 0.060(6) Uani 1 1 d . . . . .
H5CA H 0.764107 -0.203685 0.858495 0.090 Uiso 1 1 calc R U . . .
O1B O 0.6854(12) 0.6511(10) 0.3713(5) 0.032(3) Uani 1 1 d . . . . .
O1C O 0.3437(13) -0.0533(12) 0.7072(6) 0.043(4) Uani 1 1 d . . . . .
N3A N 0.9159(14) 0.6554(12) 0.7275(6) 0.030(4) Uani 1 1 d . . . . .
O4C O 0.5968(15) -0.1111(15) 0.7774(7) 0.059(6) Uani 1 1 d . . . . .
N3B N 0.7060(13) 0.5931(11) 0.4415(6) 0.027(4) Uani 1 1 d . . . . .
O4A O 0.9920(13) 0.5470(11) 0.6860(6) 0.041(4) Uani 1 1 d . . . . .
N3C N 0.4749(17) -0.1423(13) 0.7250(6) 0.039(5) Uani 1 1 d . . . . .
O3B O 0.4445(12) 0.7236(13) 0.5213(7) 0.052(5) Uani 1 1 d . . . . .
H3BA H 0.431229 0.715768 0.548332 0.077 Uiso 1 1 calc R U . . .
N2C N 0.3428(16) -0.1917(14) 0.6814(8) 0.044(5) Uani 1 1 d . . . . .
O2A O 0.7799(17) 0.5071(12) 0.6535(6) 0.056(5) Uani 1 1 d . . . . .
H2AA H 0.741039 0.496635 0.674229 0.084 Uiso 1 1 calc R U . . .
C1A C 0.8456(17) 0.6800(14) 0.7584(7) 0.029(5) Uani 1 1 d . . . . .
C2B C 0.7628(15) 0.4463(16) 0.3977(8) 0.036(5) Uani 1 1 d . . . . .
N1B N 0.7865(15) 0.3816(13) 0.3740(8) 0.042(5) Uani 1 1 d . . . . .
H1B1 H 0.800458 0.338512 0.392465 0.063 Uiso 1 1 calc R U . . .
H1B2 H 0.736405 0.367509 0.355818 0.063 Uiso 1 1 calc R U . . .
H1B3 H 0.839221 0.393801 0.357024 0.063 Uiso 1 1 calc R U . . .
O3C O 0.5190(19) 0.0328(14) 0.8584(8) 0.070(7) Uani 1 1 d . . . . .
C4B C 0.7340(16) 0.5229(14) 0.4660(8) 0.032(5) Uani 1 1 d . . . . .
H4BA H 0.732611 0.524821 0.497704 0.038 Uiso 1 1 calc R U . . .
N2A N 0.8580(14) 0.7629(12) 0.7745(7) 0.033(4) Uani 1 1 d . . . . .
O2B O 0.5393(16) 0.7657(15) 0.4443(7) 0.066(6) Uani 1 1 d . . . . .
H2BB H 0.479679 0.773706 0.442041 0.099 Uiso 1 1 calc R U . . .
O4B O 0.6970(13) 0.6698(12) 0.5082(6) 0.046(5) Uani 1 1 d . . . . .
C6B C 0.5564(16) 0.6836(15) 0.4595(8) 0.033(5) Uani 1 1 d . . . . .
H6BA H 0.524920 0.641160 0.439838 0.040 Uiso 1 1 calc R U . . .
C8B C 0.6180(18) 0.7014(15) 0.5338(8) 0.035(5) Uani 1 1 d . . . . .
H8BA H 0.621683 0.763398 0.532391 0.042 Uiso 1 1 calc R U . . .
C3B C 0.7631(15) 0.4519(13) 0.4450(7) 0.027(4) Uani 1 1 d . . . . .
H3BB H 0.783865 0.405744 0.462369 0.033 Uiso 1 1 calc R U . . .
O5A O 1.1212(15) 0.6470(14) 0.6277(7) 0.057(6) Uani 1 1 d . . . . .
H5AA H 1.177401 0.656021 0.618462 0.086 Uiso 1 1 calc R U . . .
C7A C 0.904(2) 0.6027(14) 0.6238(7) 0.035(5) Uani 1 1 d . . . . .
H7AA H 0.925831 0.661747 0.625063 0.042 Uiso 1 1 calc R U . . .
O5B O 0.626(2) 0.5868(15) 0.5885(8) 0.077(8) Uani 1 1 d . . . . .
H5BA H 0.637034 0.573201 0.615092 0.116 Uiso 1 1 calc R U . . .
C4C C 0.5250(19) -0.2182(13) 0.7163(8) 0.036(5) Uani 1 1 d . . . . .
H4CA H 0.588073 -0.226089 0.728061 0.043 Uiso 1 1 calc R U . . .
C3C C 0.4835(18) -0.2795(14) 0.6913(8) 0.037(5) Uani 1 1 d . . . . .
H3CA H 0.518235 -0.328544 0.684136 0.044 Uiso 1 1 calc R U . . .
C4A C 0.9932(17) 0.709(2) 0.7144(9) 0.050(8) Uani 1 1 d . . . . .
H4AA H 1.039417 0.689101 0.693333 0.059 Uiso 1 1 calc R U . . .
C8A C 0.990(2) 0.5436(15) 0.6363(8) 0.038(6) Uani 1 1 d . . . . .
H8AA H 0.971747 0.485903 0.627311 0.046 Uiso 1 1 calc R U . . .
O3A O 0.8645(17) 0.5853(17) 0.5803(7) 0.067(7) Uani 1 1 d . . . . .
H3AA H 0.906289 0.595234 0.560791 0.100 Uiso 1 1 calc R U . . .
C1C C 0.3861(19) -0.1218(19) 0.7055(8) 0.042(6) Uani 1 1 d . . . . .
C2A C 0.9279(19) 0.8181(18) 0.7622(9) 0.044(7) Uani 1 1 d . . . . .
C5C C 0.5137(19) -0.0737(18) 0.7551(7) 0.042(6) Uani 1 1 d . . . . .
H5CB H 0.533113 -0.023810 0.737305 0.051 Uiso 1 1 calc R U . . .
O2C O 0.3964(16) 0.0304(15) 0.7896(8) 0.067(6) Uani 1 1 d . . . . .
H2CB H 0.367684 0.030672 0.764913 0.100 Uiso 1 1 calc R U . . .
C1B C 0.7066(15) 0.5913(17) 0.3937(7) 0.035(6) Uani 1 1 d . . . . .
C5A C 0.9005(18) 0.5723(14) 0.7034(8) 0.033(5) Uani 1 1 d . . . . .
H5AB H 0.873978 0.529597 0.724421 0.040 Uiso 1 1 calc R U . . .
C2C C 0.387(2) -0.2681(16) 0.6763(9) 0.042(6) Uani 1 1 d . . . . .
N1A N 0.929(2) 0.8920(15) 0.7800(8) 0.062(8) Uani 1 1 d . . . . .
H1A1 H 0.979894 0.921301 0.768500 0.093 Uiso 1 1 calc R U . . .
H1A2 H 0.873201 0.918733 0.773641 0.093 Uiso 1 1 calc R U . . .
H1A3 H 0.936390 0.887649 0.810112 0.093 Uiso 1 1 calc R U . . .
C7C C 0.5040(18) -0.0439(19) 0.8375(9) 0.044(6) Uani 1 1 d . . . . .
H7CA H 0.474233 -0.082231 0.860014 0.053 Uiso 1 1 calc R U . . .
C6C C 0.4451(19) -0.0490(17) 0.7956(9) 0.045(6) Uani 1 1 d . . . . .
H6CA H 0.395025 -0.093283 0.799427 0.054 Uiso 1 1 calc R U . . .
C9A C 1.094(2) 0.561(2) 0.6171(10) 0.058(8) Uani 1 1 d . . . . .
H9AA H 1.140832 0.522430 0.630471 0.070 Uiso 1 1 calc R U . . .
H9AB H 1.093711 0.553268 0.584287 0.070 Uiso 1 1 calc R U . . .
C8C C 0.606(2) -0.0814(18) 0.8237(9) 0.043(6) Uani 1 1 d . U . . .
H8CA H 0.653501 -0.034880 0.823867 0.052 Uiso 1 1 calc R U . . .
C6A C 0.8317(19) 0.5856(18) 0.6634(8) 0.044(6) Uani 1 1 d . . . . .
H6AA H 0.786236 0.633030 0.668402 0.052 Uiso 1 1 calc R U . . .
N1C N 0.3374(18) -0.3273(18) 0.6535(8) 0.060(7) Uani 1 1 d . . . . .
H1C1 H 0.373151 -0.374595 0.652205 0.090 Uiso 1 1 calc R U . . .
H1C2 H 0.280694 -0.337914 0.667843 0.090 Uiso 1 1 calc R U . . .
H1C3 H 0.324884 -0.309130 0.625334 0.090 Uiso 1 1 calc R U . . .
C3A C 1.002(2) 0.7853(18) 0.7311(9) 0.048(7) Uani 1 1 d . . . . .
H3AB H 1.055869 0.818684 0.723029 0.057 Uiso 1 1 calc R U . . .
C9C C 0.644(2) -0.148(3) 0.8533(11) 0.077(12) Uani 1 1 d . . . . .
H9C1 H 0.638978 -0.130342 0.884969 0.092 Uiso 1 1 calc R U . . .
H9C2 H 0.604585 -0.199044 0.849508 0.092 Uiso 1 1 calc R U . . .
C9B C 0.636(2) 0.6758(17) 0.5839(8) 0.048(7) Uani 1 1 d . . . . .
H9BA H 0.702174 0.693088 0.593027 0.057 Uiso 1 1 calc R U . . .
H9BB H 0.589108 0.704192 0.603533 0.057 Uiso 1 1 calc R U . . .
C7B C 0.5241(18) 0.6752(17) 0.5095(9) 0.042(6) Uani 1 1 d . . . . .
H7BA H 0.510030 0.615536 0.516202 0.050 Uiso 1 1 calc R U . . .
C5B C 0.6705(19) 0.6722(18) 0.4617(8) 0.043(6) Uani 1 1 d . . . . .
H5BB H 0.702882 0.720462 0.446786 0.051 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O13 1.718(14) . ?
W1 O28 1.901(13) . ?
W1 O27 1.928(15) . ?
W1 O17 1.944(13) . ?
W1 O11 1.960(14) . ?
W1 O21 2.424(13) . ?
W2 O37 1.702(14) . ?
W2 O26 1.911(13) . ?
W2 O31 1.915(13) . ?
W2 O25 1.925(14) . ?
W2 O8 1.931(13) . ?
W2 O38 2.432(12) . ?
W3 O2 1.694(13) . ?
W3 O10 1.881(16) . ?
W3 O34 1.910(13) . ?
W3 O36 1.923(14) . ?
W3 O9 1.940(14) . ?
W3 O35 2.434(12) . ?
W4 O14 1.690(13) . ?
W4 O9 1.877(14) . ?
W4 O23 1.882(13) . ?
W4 O25 1.907(13) . ?
W4 O33 1.931(14) . ?
W4 O38 2.406(13) . ?
W5 O16 1.693(13) . ?
W5 O8 1.881(13) . ?
W5 O36 1.894(14) . ?
W5 O20 1.915(13) . ?
W5 O7 1.936(15) . ?
W5 O35 2.447(12) . ?
W6 O6 1.687(14) . ?
W6 O12 1.888(13) . ?
W6 O32 1.886(13) . ?
W6 O28 1.908(13) . ?
W6 O3 1.946(15) . ?
W6 O22 2.446(12) . ?
W7 O5 1.702(15) . ?
W7 O27 1.881(14) . ?
W7 O33 1.890(15) . ?
W7 O31 1.916(12) . ?
W7 O12 1.924(13) . ?
W7 O38 2.436(14) . ?
W8 O1 1.695(13) . ?
W8 O34 1.896(14) . ?
W8 O4 1.906(16) . ?
W8 O23 1.922(14) . ?
W8 O17 1.920(13) . ?
W8 O21 2.423(13) . ?
W9 O39 1.687(15) . ?
W9 O15 1.882(14) . ?
W9 O4 1.886(16) . ?
W9 O40 1.896(13) . ?
W9 O11 1.904(13) . ?
W9 O21 2.458(12) . ?
W10 O19 1.702(14) . ?
W10 O20 1.872(14) . ?
W10 O26 1.903(14) . ?
W10 O29 1.904(15) . ?
W10 O32 1.943(13) . ?
W10 O22 2.422(12) . ?
W11 O24 1.669(14) . ?
W11 O18 1.893(14) . ?
W11 O7 1.905(14) . ?
W11 O15 1.929(14) . ?
W11 O10 1.925(16) . ?
W11 O35 2.437(14) . ?
W12 O30 1.659(16) . ?
W12 O3 1.878(14) . ?
W12 O18 1.905(15) . ?
W12 O40 1.909(13) . ?
W12 O29 1.924(14) . ?
W12 O22 2.437(13) . ?
P1 O21 1.521(13) . ?
P1 O22 1.527(12) . ?
P1 O35 1.533(13) . ?
P1 O38 1.545(14) . ?
N2B C2B 1.35(3) . ?
N2B C1B 1.37(3) . ?
O1A C1A 1.19(3) . ?
O5C C9C 1.42(3) . ?
O1B C1B 1.18(3) . ?
O1C C1C 1.22(3) . ?
N3A C1A 1.37(3) . ?
N3A C4A 1.39(3) . ?
N3A C5A 1.50(3) . ?
O4C C5C 1.43(3) . ?
O4C C8C 1.44(3) . ?
N3B C4B 1.37(3) . ?
N3B C1B 1.40(3) . ?
N3B C5B 1.46(3) . ?
O4A C5A 1.40(3) . ?
O4A C8A 1.46(3) . ?
N3C C1C 1.37(3) . ?
N3C C4C 1.40(3) . ?
N3C C5C 1.49(3) . ?
O3B C7B 1.37(3) . ?
N2C C2C 1.36(3) . ?
N2C C1C 1.43(4) . ?
O2A C6A 1.45(3) . ?
C1A N2A 1.40(3) . ?
C2B N1B 1.27(3) . ?
C2B C3B 1.39(3) . ?
O3C C7C 1.37(3) . ?
C4B C3B 1.34(3) . ?
N2A C2A 1.34(4) . ?
O2B C6B 1.39(3) . ?
O4B C8B 1.40(3) . ?
O4B C5B 1.41(3) . ?
C6B C7B 1.53(3) . ?
C6B C5B 1.56(3) . ?
C8B C7B 1.52(3) . ?
C8B C9B 1.54(3) . ?
O5A C9A 1.43(4) . ?
C7A O3A 1.41(3) . ?
C7A C8A 1.54(3) . ?
C7A C6A 1.54(3) . ?
O5B C9B 1.42(3) . ?
C4C C3C 1.34(3) . ?
C3C C2C 1.39(4) . ?
C4A C3A 1.31(4) . ?
C8A C9A 1.53(4) . ?
C2A N1A 1.28(3) . ?
C2A C3A 1.45(4) . ?
C5C C6C 1.56(4) . ?
O2C C6C 1.43(3) . ?
C5A C6A 1.51(3) . ?
C2C N1C 1.33(4) . ?
C7C C6C 1.46(4) . ?
C7C C8C 1.55(3) . ?
C8C C9C 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
O13 W1 O28 100.2(7) . . ?
O13 W1 O27 102.8(7) . . ?
O28 W1 O27 86.0(6) . . ?
O13 W1 O17 103.0(7) . . ?
O28 W1 O17 156.7(6) . . ?
O27 W1 O17 87.3(6) . . ?
O13 W1 O11 101.2(6) . . ?
O28 W1 O11 90.6(6) . . ?
O27 W1 O11 156.0(6) . . ?
O17 W1 O11 86.6(6) . . ?
O13 W1 O21 172.3(6) . . ?
O28 W1 O21 85.0(5) . . ?
O27 W1 O21 83.1(5) . . ?
O17 W1 O21 72.1(5) . . ?
O11 W1 O21 73.0(5) . . ?
O37 W2 O26 102.9(7) . . ?
O37 W2 O31 101.0(6) . . ?
O26 W2 O31 88.9(6) . . ?
O37 W2 O25 102.2(7) . . ?
O26 W2 O25 154.8(6) . . ?
O31 W2 O25 87.6(6) . . ?
O37 W2 O8 103.6(7) . . ?
O26 W2 O8 85.0(6) . . ?
O31 W2 O8 155.3(5) . . ?
O25 W2 O8 87.9(6) . . ?
O37 W2 O38 170.6(6) . . ?
O26 W2 O38 83.7(5) . . ?
O31 W2 O38 72.2(5) . . ?
O25 W2 O38 71.5(5) . . ?
O8 W2 O38 83.4(5) . . ?
O2 W3 O10 103.0(6) . . ?
O2 W3 O34 104.4(6) . . ?
O10 W3 O34 90.8(7) . . ?
O2 W3 O36 100.0(6) . . ?
O10 W3 O36 86.3(6) . . ?
O34 W3 O36 155.5(6) . . ?
O2 W3 O9 102.1(6) . . ?
O10 W3 O9 154.8(6) . . ?
O34 W3 O9 85.1(6) . . ?
O36 W3 O9 87.2(6) . . ?
O2 W3 O35 171.0(6) . . ?
O10 W3 O35 71.8(5) . . ?
O34 W3 O35 83.2(5) . . ?
O36 W3 O35 72.7(5) . . ?
O9 W3 O35 83.0(5) . . ?
O14 W4 O9 102.0(6) . . ?
O14 W4 O23 101.5(6) . . ?
O9 W4 O23 87.0(6) . . ?
O14 W4 O25 102.6(6) . . ?
O9 W4 O25 88.6(6) . . ?
O23 W4 O25 155.9(6) . . ?
O14 W4 O33 102.7(6) . . ?
O9 W4 O33 155.3(6) . . ?
O23 W4 O33 87.5(6) . . ?
O25 W4 O33 86.6(6) . . ?
O14 W4 O38 172.2(6) . . ?
O9 W4 O38 84.0(5) . . ?
O23 W4 O38 83.6(5) . . ?
O25 W4 O38 72.4(5) . . ?
O33 W4 O38 71.4(5) . . ?
O16 W5 O8 101.9(7) . . ?
O16 W5 O36 104.7(7) . . ?
O8 W5 O36 90.0(6) . . ?
O16 W5 O20 100.3(7) . . ?
O8 W5 O20 84.7(6) . . ?
O36 W5 O20 155.0(6) . . ?
O16 W5 O7 101.9(7) . . ?
O8 W5 O7 155.9(6) . . ?
O36 W5 O7 88.1(6) . . ?
O20 W5 O7 87.0(6) . . ?
O16 W5 O35 173.9(7) . . ?
O8 W5 O35 83.8(5) . . ?
O36 W5 O35 72.9(5) . . ?
O20 W5 O35 82.2(5) . . ?
O7 W5 O35 72.6(5) . . ?
O6 W6 O12 102.9(7) . . ?
O6 W6 O32 101.2(6) . . ?
O12 W6 O32 90.7(6) . . ?
O6 W6 O28 103.0(6) . . ?
O12 W6 O28 85.8(6) . . ?
O32 W6 O28 155.8(6) . . ?
O6 W6 O3 101.9(7) . . ?
O12 W6 O3 155.1(5) . . ?
O32 W6 O3 87.0(6) . . ?
O28 W6 O3 86.3(6) . . ?
O6 W6 O22 171.5(6) . . ?
O12 W6 O22 83.4(5) . . ?
O32 W6 O22 72.8(5) . . ?
O28 W6 O22 83.0(5) . . ?
O3 W6 O22 72.2(5) . . ?
O5 W7 O27 103.7(7) . . ?
O5 W7 O33 102.1(7) . . ?
O27 W7 O33 89.8(6) . . ?
O5 W7 O31 100.8(7) . . ?
O27 W7 O31 155.4(6) . . ?
O33 W7 O31 87.2(6) . . ?
O5 W7 O12 103.2(7) . . ?
O27 W7 O12 85.5(6) . . ?
O33 W7 O12 154.7(5) . . ?
O31 W7 O12 86.9(6) . . ?
O5 W7 O38 170.2(6) . . ?
O27 W7 O38 83.8(5) . . ?
O33 W7 O38 71.3(5) . . ?
O31 W7 O38 72.1(5) . . ?
O12 W7 O38 83.4(5) . . ?
O1 W8 O34 103.4(6) . . ?
O1 W8 O4 102.5(6) . . ?
O34 W8 O4 87.9(6) . . ?
O1 W8 O23 101.8(6) . . ?
O34 W8 O23 85.3(6) . . ?
O4 W8 O23 155.7(6) . . ?
O1 W8 O17 101.3(6) . . ?
O34 W8 O17 155.3(6) . . ?
O4 W8 O17 87.1(6) . . ?
O23 W8 O17 89.5(6) . . ?
O1 W8 O21 172.1(5) . . ?
O34 W8 O21 82.9(5) . . ?
O4 W8 O21 72.7(5) . . ?
O23 W8 O21 83.3(5) . . ?
O17 W8 O21 72.5(5) . . ?
O39 W9 O15 104.1(7) . . ?
O39 W9 O4 103.9(7) . . ?
O15 W9 O4 90.2(6) . . ?
O39 W9 O40 101.3(6) . . ?
O15 W9 O40 86.2(6) . . ?
O4 W9 O40 154.6(6) . . ?
O39 W9 O11 100.0(7) . . ?
O15 W9 O11 155.6(6) . . ?
O4 W9 O11 87.8(6) . . ?
O40 W9 O11 85.3(6) . . ?
O39 W9 O21 171.9(6) . . ?
O15 W9 O21 83.2(5) . . ?
O4 W9 O21 72.2(6) . . ?
O40 W9 O21 82.5(5) . . ?
O11 W9 O21 73.0(5) . . ?
O19 W10 O20 101.6(7) . . ?
O19 W10 O26 101.4(8) . . ?
O20 W10 O26 85.7(6) . . ?
O19 W10 O29 103.9(7) . . ?
O20 W10 O29 90.8(6) . . ?
O26 W10 O29 154.7(6) . . ?
O19 W10 O32 102.1(6) . . ?
O20 W10 O32 156.2(6) . . ?
O26 W10 O32 87.5(6) . . ?
O29 W10 O32 85.7(6) . . ?
O19 W10 O22 173.1(6) . . ?
O20 W10 O22 84.0(5) . . ?
O26 W10 O22 82.8(5) . . ?
O29 W10 O22 71.8(5) . . ?
O32 W10 O22 72.5(5) . . ?
O24 W11 O18 104.1(7) . . ?
O24 W11 O7 101.7(7) . . ?
O18 W11 O7 90.3(6) . . ?
O24 W11 O15 102.9(7) . . ?
O18 W11 O15 85.4(6) . . ?
O7 W11 O15 155.3(6) . . ?
O24 W11 O10 101.7(7) . . ?
O18 W11 O10 154.1(7) . . ?
O7 W11 O10 86.5(6) . . ?
O15 W11 O10 86.9(6) . . ?
O24 W11 O35 171.2(6) . . ?
O18 W11 O35 83.4(6) . . ?
O7 W11 O35 73.3(5) . . ?
O15 W11 O35 82.0(5) . . ?
O10 W11 O35 71.1(5) . . ?
O30 W12 O3 99.3(7) . . ?
O30 W12 O18 104.5(8) . . ?
O3 W12 O18 156.2(7) . . ?
O30 W12 O40 101.5(7) . . ?
O3 W12 O40 91.0(6) . . ?
O18 W12 O40 86.0(6) . . ?
O30 W12 O29 103.3(7) . . ?
O3 W12 O29 86.5(6) . . ?
O18 W12 O29 86.3(6) . . ?
O40 W12 O29 155.1(6) . . ?
O30 W12 O22 170.9(6) . . ?
O3 W12 O22 73.5(5) . . ?
O18 W12 O22 82.7(6) . . ?
O40 W12 O22 84.3(5) . . ?
O29 W12 O22 71.2(5) . . ?
O21 P1 O22 110.3(7) . . ?
O21 P1 O35 109.5(7) . . ?
O22 P1 O35 108.4(7) . . ?
O21 P1 O38 109.2(7) . . ?
O22 P1 O38 110.0(7) . . ?
O35 P1 O38 109.3(8) . . ?
W12 O3 W6 125.8(7) . . ?
W9 O4 W8 127.0(8) . . ?
W11 O7 W5 125.3(7) . . ?
W5 O8 W2 152.4(8) . . ?
W4 O9 W3 150.8(7) . . ?
W3 O10 W11 127.9(7) . . ?
W9 O11 W1 124.8(7) . . ?
W6 O12 W7 152.2(7) . . ?
W9 O15 W11 152.2(8) . . ?
W8 O17 W1 125.2(7) . . ?
W11 O18 W12 152.1(9) . . ?
W10 O20 W5 152.9(9) . . ?
P1 O21 W8 126.5(7) . . ?
P1 O21 W1 125.5(7) . . ?
W8 O21 W1 90.1(4) . . ?
P1 O21 W9 125.7(8) . . ?
W8 O21 W9 88.1(4) . . ?
W1 O21 W9 89.1(4) . . ?
P1 O22 W10 126.4(7) . . ?
P1 O22 W12 125.6(7) . . ?
W10 O22 W12 89.7(4) . . ?
P1 O22 W6 125.9(7) . . ?
W10 O22 W6 88.9(4) . . ?
W12 O22 W6 88.4(4) . . ?
W4 O23 W8 151.2(8) . . ?
W4 O25 W2 126.2(7) . . ?
W10 O26 W2 151.4(8) . . ?
W7 O27 W1 151.4(8) . . ?
W6 O28 W1 150.9(7) . . ?
W10 O29 W12 127.2(8) . . ?
W7 O31 W2 126.4(7) . . ?
W6 O32 W10 125.8(7) . . ?
W7 O33 W4 127.2(7) . . ?
W8 O34 W3 152.9(8) . . ?
P1 O35 W3 125.7(8) . . ?
P1 O35 W5 126.3(7) . . ?
W3 O35 W5 88.3(4) . . ?
P1 O35 W11 126.5(7) . . ?
W3 O35 W11 89.1(4) . . ?
W5 O35 W11 88.6(4) . . ?
W5 O36 W3 126.0(7) . . ?
P1 O38 W4 126.0(7) . . ?
P1 O38 W7 124.9(7) . . ?
W4 O38 W7 90.0(5) . . ?
P1 O38 W2 125.5(7) . . ?
W4 O38 W2 89.9(4) . . ?
W7 O38 W2 89.3(4) . . ?
W9 O40 W12 151.3(8) . . ?
C2B N2B C1B 124.9(17) . . ?
C1A N3A C4A 122(2) . . ?
C1A N3A C5A 117.4(19) . . ?
C4A N3A C5A 120(2) . . ?
C5C O4C C8C 111(2) . . ?
C4B N3B C1B 120(2) . . ?
C4B N3B C5B 124.6(19) . . ?
C1B N3B C5B 115(2) . . ?
C5A O4A C8A 111.0(18) . . ?
C1C N3C C4C 124(2) . . ?
C1C N3C C5C 113(2) . . ?
C4C N3C C5C 124(2) . . ?
C2C N2C C1C 124(2) . . ?
O1A C1A N3A 122(2) . . ?
O1A C1A N2A 124(2) . . ?
N3A C1A N2A 114(2) . . ?
N1B C2B N2B 116(2) . . ?
N1B C2B C3B 126(2) . . ?
N2B C2B C3B 117(2) . . ?
C3B C4B N3B 121(2) . . ?
C2A N2A C1A 127(2) . . ?
C8B O4B C5B 108.3(19) . . ?
O2B C6B C7B 110(2) . . ?
O2B C6B C5B 107(2) . . ?
C7B C6B C5B 104(2) . . ?
O4B C8B C7B 107.0(19) . . ?
O4B C8B C9B 107(2) . . ?
C7B C8B C9B 121(2) . . ?
C4B C3B C2B 121(2) . . ?
O3A C7A C8A 113(2) . . ?
O3A C7A C6A 114(2) . . ?
C8A C7A C6A 101.5(18) . . ?
C3C C4C N3C 121(2) . . ?
C4C C3C C2C 118(2) . . ?
C3A C4A N3A 121(3) . . ?
O4A C8A C7A 103.1(19) . . ?
O4A C8A C9A 110(2) . . ?
C7A C8A C9A 120(2) . . ?
O1C C1C N3C 127(3) . . ?
O1C C1C N2C 120(2) . . ?
N3C C1C N2C 112(2) . . ?
N1A C2A N2A 120(3) . . ?
N1A C2A C3A 125(3) . . ?
N2A C2A C3A 115(2) . . ?
O4C C5C N3C 104(2) . . ?
O4C C5C C6C 103.0(18) . . ?
N3C C5C C6C 115(2) . . ?
O1B C1B N2B 122(2) . . ?
O1B C1B N3B 122(2) . . ?
N2B C1B N3B 116(2) . . ?
O4A C5A N3A 107.2(19) . . ?
O4A C5A C6A 108(2) . . ?
N3A C5A C6A 109.1(19) . . ?
N2C C2C N1C 117(3) . . ?
N2C C2C C3C 120(2) . . ?
N1C C2C C3C 123(3) . . ?
O3C C7C C6C 120(3) . . ?
O3C C7C C8C 109(2) . . ?
C6C C7C C8C 104(2) . . ?
C7C C6C O2C 108(2) . . ?
C7C C6C C5C 109(2) . . ?
O2C C6C C5C 114(2) . . ?
O5A C9A C8A 109(2) . . ?
C9C C8C O4C 111(3) . . ?
C9C C8C C7C 116(2) . . ?
O4C C8C C7C 107(2) . . ?
O2A C6A C5A 110(2) . . ?
O2A C6A C7A 107.8(19) . . ?
C5A C6A C7A 103(2) . . ?
C4A C3A C2A 120(3) . . ?
O5C C9C C8C 110(2) . . ?
O5B C9B C8B 110(2) . . ?
O3B C7B C8B 113(2) . . ?
O3B C7B C6B 115(2) . . ?
C8B C7B C6B 100.7(19) . . ?
O4B C5B N3B 106(2) . . ?
O4B C5B C6B 107(2) . . ?
N3B C5B C6B 114(2) . . ?

_refine_diff_density_max         2.227
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.284

####################################################################### 
# 
# 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_GuaSiW_20260204_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2530308'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C10 H45 N10 O58 Si W12'
_chemical_formula_weight         3467.85

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.9065(17)
_cell_length_b                   24.994(3)
_cell_length_c                   17.585(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.890(6)
_cell_angle_gamma                90
_cell_volume                     5642.8(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9329
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      37.73

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.082
_exptl_crystal_F_000             6164
_exptl_transmission_factor_min   0.039
_exptl_transmission_factor_max   0.193
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    24.508
_shelx_estimated_absorpt_T_min   0.039
_shelx_estimated_absorpt_T_max   0.193
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.039
_exptl_absorpt_correction_T_max  0.193
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      295(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       'Phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            160235
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11031
_reflns_number_gt                10018
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0603P)²+119.2956P] 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         11031
_refine_ls_number_parameters     805
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.59060(3) 0.68202(2) 0.57493(2) 0.01472(10) Uani 1 1 d . . . . .
W2 W 0.58038(3) 0.58185(2) 0.70104(2) 0.01559(11) Uani 1 1 d . . . . .
W3 W 0.79069(3) 0.78759(2) 0.60899(2) 0.01528(10) Uani 1 1 d . . . . .
W4 W 0.57237(3) 0.78010(2) 0.72923(2) 0.01410(10) Uani 1 1 d . . . . .
W5 W 0.78012(3) 0.58810(2) 0.59260(2) 0.01617(11) Uani 1 1 d . . . . .
W6 W 0.95020(3) 0.67333(2) 0.90597(2) 0.01547(11) Uani 1 1 d . . . . .
W7 W 0.96190(3) 0.78364(2) 0.76698(3) 0.01652(11) Uani 1 1 d . . . . .
W8 W 0.74305(3) 0.77624(2) 0.88583(2) 0.01396(10) Uani 1 1 d . . . . .
W9 W 0.76920(4) 0.57688(2) 0.87298(2) 0.01717(11) Uani 1 1 d . . . . .
W10 W 0.56284(3) 0.68017(2) 0.85634(3) 0.01663(11) Uani 1 1 d . . . . .
W11 W 0.96840(4) 0.58447(2) 0.76485(3) 0.01839(11) Uani 1 1 d . . . . .
W12 W 0.97808(3) 0.69479(2) 0.62631(3) 0.01872(11) Uani 1 1 d . . . . .
Si1 Si 0.7709(2) 0.68225(11) 0.74045(16) 0.01617(11) Uani 1 1 d . U . . .
O5 O 0.8370(6) 0.7204(3) 0.9218(4) 0.0155(15) Uani 1 1 d . . . . .
O6 O 0.9910(6) 0.7264(3) 0.8375(4) 0.0177(16) Uani 1 1 d . . . . .
O7 O 0.5461(6) 0.7275(3) 0.6518(4) 0.0184(16) Uani 1 1 d . . . . .
O9 O 0.6918(5) 0.7170(3) 0.7867(4) 0.0101(14) Uani 1 1 d . . . . .
C14 C 0.7487(9) 0.4320(5) 0.7378(7) 0.023(2) Uani 1 1 d . U . . .
O10 O 0.6853(5) 0.8014(3) 0.6755(4) 0.0135(14) Uani 1 1 d . U . . .
O11 O 0.6671(6) 0.6301(3) 0.8909(4) 0.0203(16) Uani 1 1 d . . . . .
O12 O 0.5361(6) 0.6335(3) 0.7697(4) 0.0183(16) Uani 1 1 d . . . . .
O13 O 0.5199(6) 0.6237(3) 0.6163(4) 0.0194(16) Uani 1 1 d . . . . .
O14 O 0.8456(6) 0.7982(3) 0.8233(4) 0.0170(15) Uani 1 1 d . . . . .
O15 O 0.8760(6) 0.6452(3) 0.5834(4) 0.0192(16) Uani 1 1 d . . . . .
O16 O 0.8694(6) 0.6157(3) 0.9406(4) 0.0179(16) Uani 1 1 d . . . . .
O17 O 1.0086(6) 0.6428(3) 0.7056(5) 0.0216(17) Uani 1 1 d . . . . .
O18 O 0.7398(7) 0.5272(3) 0.9336(5) 0.0283(19) Uani 1 1 d . . . . .
O19 O 0.8857(6) 0.5444(3) 0.8297(4) 0.0211(16) Uani 1 1 d . U . . .
O20 O 0.6316(6) 0.7339(3) 0.9197(4) 0.0171(15) Uani 1 1 d . . . . .
O21 O 0.6994(6) 0.7327(3) 0.5659(4) 0.0213(17) Uani 1 1 d . . . . .
O22 O 0.6693(6) 0.5497(3) 0.6306(4) 0.0196(16) Uani 1 1 d . . . . .
O23 O 0.4978(6) 0.7368(3) 0.7950(4) 0.0188(16) Uani 1 1 d . . . . .
O24 O 0.6770(6) 0.6300(3) 0.5297(4) 0.0207(17) Uani 1 1 d . . . . .
O25 O 0.9051(6) 0.7514(3) 0.5704(4) 0.0203(16) Uani 1 1 d . . . . .
O10Z O 0.9288(11) 0.4189(6) 0.9190(8) 0.072(4) Uani 1 1 d . . . . .
O26 O 0.8473(6) 0.7220(3) 0.6997(4) 0.0158(15) Uani 1 1 d . . . . .
N13 N 0.6055(8) 0.4327(4) 0.6381(6) 0.028(2) Uani 1 1 d . . . . .
O27 O 0.8399(6) 0.6434(3) 0.7998(4) 0.0122(14) Uani 1 1 d . . . . .
O28 O 0.7707(7) 0.8380(3) 0.5439(5) 0.0243(18) Uani 1 1 d . . . . .
O29 O 1.0276(6) 0.6216(3) 0.8557(4) 0.0209(16) Uani 1 1 d . . . . .
O30 O 0.8902(7) 0.8214(3) 0.6821(4) 0.0202(17) Uani 1 1 d . . . . .
O31 O 0.7609(7) 0.8202(3) 0.9606(4) 0.0209(17) Uani 1 1 d . . . . .
O32 O 1.0406(6) 0.7480(3) 0.6962(5) 0.0223(17) Uani 1 1 d . . . . .
O33 O 0.7045(6) 0.6464(3) 0.6754(4) 0.0135(14) Uani 1 1 d . . . . .
O34 O 0.6816(6) 0.5609(3) 0.7825(4) 0.0199(16) Uani 1 1 d . . . . .
O35 O 0.6394(6) 0.8137(3) 0.8204(4) 0.0176(16) Uani 1 1 d . . . . .
O36 O 0.5043(7) 0.6957(3) 0.4980(5) 0.0272(19) Uani 1 1 d . . . . .
O37 O 0.8698(6) 0.5683(3) 0.6801(5) 0.0227(17) Uani 1 1 d . . . . .
O38 O 0.8152(8) 0.5440(4) 0.5256(5) 0.033(2) Uani 1 1 d . . . . .
O11A O 0.9188(7) 0.4352(4) 0.6975(6) 0.041(2) Uani 1 1 d . . . . .
O39 O 1.0329(7) 0.6829(3) 0.9871(5) 0.030(2) Uani 1 1 d . . . . .
N15 N 0.7584(10) 0.4329(4) 0.8174(6) 0.032(3) Uani 1 1 d . . . . .
O9Z O 0.5849(8) 0.5586(5) 0.4213(7) 0.051(3) Uani 1 1 d . . . . .
N4 N 0.7528(9) 0.7850(5) 1.3354(6) 0.036(3) Uani 1 1 d . . . . .
H4A H 0.746457 0.755835 1.360341 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6743(9) 0.4334(5) 0.5870(7) 0.026(3) Uani 1 1 d . U . . .
O40 O 1.0771(7) 0.6836(4) 0.5711(5) 0.033(2) Uani 1 1 d . . . . .
O1 O 0.4800(7) 0.8265(3) 0.7027(5) 0.0239(18) Uani 1 1 d . . . . .
O2 O 0.4897(7) 0.5330(3) 0.7034(5) 0.030(2) Uani 1 1 d . . . . .
O3 O 1.0470(7) 0.8314(4) 0.8010(5) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.4662(7) 0.6632(4) 0.9103(5) 0.030(2) Uani 1 1 d . . . . .
O5A O 1.0655(7) 0.5399(3) 0.7543(5) 0.0292(19) Uani 1 1 d . . . . .
N3 N 0.7797(8) 0.7482(5) 1.2111(6) 0.027(2) Uani 1 1 d . . . . .
N12 N 0.7785(9) 0.4342(4) 0.6089(7) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.819159 0.435075 0.573115 0.036 Uiso 1 1 calc R U . . .
N14 N 0.5915(9) 0.4348(4) 0.7765(6) 0.028(2) Uani 1 1 d . . . . .
H14A H 0.524917 0.436018 0.776589 0.034 Uiso 1 1 calc R U . . .
N2 N 0.8024(9) 0.8145(5) 1.1212(6) 0.032(3) Uani 1 1 d . . . . .
H2A H 0.815966 0.821609 1.075423 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6456(10) 0.4328(4) 0.7138(8) 0.027(3) Uani 1 1 d . . . . .
C15 C 0.8257(9) 0.4339(5) 0.6841(7) 0.026(3) Uani 1 1 d . . . . .
O1A O 0.7849(9) 0.9038(4) 1.1415(6) 0.048(3) Uani 1 1 d . . . . .
C3 C 0.7740(10) 0.8425(6) 1.2437(7) 0.032(3) Uani 1 1 d . . . . .
N5 N 0.7596(9) 0.8696(5) 1.3099(6) 0.036(3) Uani 1 1 d . . . . .
N1 N 0.8099(11) 0.7274(5) 1.0884(7) 0.042(3) Uani 1 1 d . . . . .
H1A H 0.805223 0.694926 1.108694 0.063 Uiso 1 1 calc R U . . .
H1B H 0.760417 0.731251 1.049688 0.063 Uiso 1 1 calc R U . . .
H1C H 0.872118 0.731243 1.071529 0.063 Uiso 1 1 calc R U . . .
N11 N 0.6426(10) 0.4353(5) 0.5138(7) 0.039(3) Uani 1 1 d . . . . .
H11A H 0.697512 0.435515 0.487056 0.058 Uiso 1 1 calc R U . . .
H11B H 0.603404 0.406739 0.500877 0.058 Uiso 1 1 calc R U . . .
H11C H 0.605269 0.464848 0.503714 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6613(11) 0.4343(5) 0.8372(7) 0.031(3) Uani 1 1 d . . . . .
H11Z H 0.644670 0.434944 0.887464 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7982(9) 0.7627(5) 1.1392(6) 0.025(3) Uani 1 1 d . . . . .
C5 C 0.7873(10) 0.8588(6) 1.1680(8) 0.031(3) Uani 1 1 d . . . . .
C2 C 0.7689(10) 0.7893(6) 1.2603(7) 0.032(3) Uani 1 1 d . . . . .
O8Z O 1.2579(10) 0.8519(5) 0.7576(7) 0.055(3) Uani 1 1 d . . . . .
O7Z O 1.1143(10) 0.4319(5) 0.7895(10) 0.071(4) Uani 1 1 d . . . . .
O6Z O 1.0672(10) 0.4828(6) 0.6007(7) 0.062(3) Uani 1 1 d . . . . .
O5Z O 0.7274(9) 0.5144(5) 0.3363(8) 0.057(3) Uani 1 1 d . . . . .
O4Z O 1.1018(12) 0.5721(5) 0.5118(8) 0.067(4) Uani 1 1 d . . . . .
C1 C 0.7485(11) 0.8350(7) 1.3631(8) 0.043(4) Uani 1 1 d . . . . .
H1Z H 0.738935 0.843461 1.413425 0.051 Uiso 1 1 calc R U . . .
O3Z O 0.3882(10) 0.4384(6) 0.7934(9) 0.071(4) Uani 1 1 d . . . . .
O2Z O 0.2725(12) 0.8080(6) 0.9104(8) 0.072(4) Uani 1 1 d . . . . .
O1Z O 0.7839(12) 0.6166(7) 1.0863(9) 0.080(4) Uani 1 1 d . U . . .
O11Z O 0.4687(13) 0.8479(8) 0.9113(10) 0.101(6) Uani 1 1 d . . . . .
O12Z O 0.7905(14) 0.9697(8) 1.3668(10) 0.097(5) Uani 1 1 d . U . . .
O13Z O 1.0965(18) 0.5124(10) 0.9431(13) 0.135(8) Uani 1 1 d . U . . .
O14Z O 0.446(2) 0.5545(11) 1.0002(16) 0.155(9) Uani 1 1 d . U . . .
O15Z O 0.565(2) 0.6368(11) 1.0742(16) 0.156(9) 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
W1 O36 1.697(8) . ?
W1 O7 1.900(7) . ?
W1 O13 1.903(8) . ?
W1 O21 1.910(8) . ?
W1 O24 1.935(8) . ?
W1 O33 2.354(7) . ?
W2 O2 1.695(9) . ?
W2 O12 1.896(7) . ?
W2 O34 1.910(8) . ?
W2 O13 1.920(8) . ?
W2 O22 1.946(8) . ?
W2 O33 2.350(7) . ?
W3 O28 1.704(7) . ?
W3 O21 1.914(8) . ?
W3 O10 1.914(7) . ?
W3 O25 1.915(8) . ?
W3 O30 1.918(8) . ?
W3 O26 2.351(7) . ?
W4 O1 1.695(7) . ?
W4 O10 1.893(7) . ?
W4 O7 1.898(7) . ?
W4 O23 1.913(8) . ?
W4 O35 1.933(8) . ?
W4 O9 2.358(7) . ?
W5 O38 1.709(8) . ?
W5 O37 1.894(8) . ?
W5 O22 1.900(8) . ?
W5 O15 1.906(8) . ?
W5 O24 1.947(8) . ?
W5 O33 2.343(7) . ?
W6 O39 1.708(8) . ?
W6 O6 1.901(8) . ?
W6 O29 1.906(8) . ?
W6 O16 1.913(8) . ?
W6 O5 1.918(8) . ?
W6 O27 2.351(7) . ?
W7 O3 1.689(8) . ?
W7 O32 1.906(8) . ?
W7 O6 1.906(7) . ?
W7 O14 1.917(8) . ?
W7 O30 1.920(8) . ?
W7 O26 2.366(7) . ?
W8 O31 1.711(7) . ?
W8 O14 1.887(8) . ?
W8 O5 1.914(7) . ?
W8 O35 1.917(7) . ?
W8 O20 1.929(8) . ?
W8 O9 2.331(7) . ?
W9 O18 1.704(8) . ?
W9 O34 1.898(8) . ?
W9 O11 1.921(8) . ?
W9 O16 1.926(7) . ?
W9 O19 1.933(8) . ?
W9 O27 2.344(7) . ?
W10 O4 1.697(8) . ?
W10 O11 1.892(8) . ?
W10 O20 1.906(7) . ?
W10 O12 1.921(7) . ?
W10 O23 1.921(8) . ?
W10 O9 2.353(7) . ?
W11 O5A 1.700(8) . ?
W11 O17 1.896(8) . ?
W11 O37 1.901(8) . ?
W11 O19 1.922(8) . ?
W11 O29 1.936(8) . ?
W11 O27 2.347(7) . ?
W12 O40 1.705(9) . ?
W12 O15 1.908(8) . ?
W12 O25 1.914(8) . ?
W12 O17 1.916(8) . ?
W12 O32 1.930(8) . ?
W12 O26 2.330(8) . ?
Si1 O26 1.618(8) . ?
Si1 O9 1.621(7) . ?
Si1 O27 1.623(7) . ?
Si1 O33 1.626(7) . ?
C14 C13 1.354(17) . ?
C14 N15 1.394(16) . ?
C14 C15 1.440(17) . ?
N13 C12 1.328(16) . ?
N13 C13 1.377(17) . ?
O11A C15 1.201(16) . ?
N15 C11 1.336(19) . ?
N4 C1 1.34(2) . ?
N4 C2 1.362(17) . ?
C12 N11 1.311(17) . ?
C12 N12 1.361(16) . ?
N3 C4 1.360(16) . ?
N3 C2 1.359(18) . ?
N12 C15 1.398(16) . ?
N14 C11 1.324(17) . ?
N14 C13 1.366(17) . ?
N2 C4 1.335(17) . ?
N2 C5 1.404(17) . ?
O1A C5 1.218(17) . ?
C3 C2 1.36(2) . ?
C3 N5 1.376(16) . ?
C3 C5 1.420(18) . ?
N5 C1 1.29(2) . ?
N1 C4 1.276(17) . ?

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
O36 W1 O7 103.0(4) . . ?
O36 W1 O13 99.1(4) . . ?
O7 W1 O13 89.7(3) . . ?
O36 W1 O21 103.2(4) . . ?
O7 W1 O21 86.6(3) . . ?
O13 W1 O21 157.7(3) . . ?
O36 W1 O24 99.6(4) . . ?
O7 W1 O24 157.4(3) . . ?
O13 W1 O24 87.8(3) . . ?
O21 W1 O24 87.2(3) . . ?
O36 W1 O33 169.4(3) . . ?
O7 W1 O33 84.5(3) . . ?
O13 W1 O33 73.2(3) . . ?
O21 W1 O33 84.5(3) . . ?
O24 W1 O33 73.3(3) . . ?
O2 W2 O12 102.8(4) . . ?
O2 W2 O34 101.8(4) . . ?
O12 W2 O34 86.4(3) . . ?
O2 W2 O13 100.7(4) . . ?
O12 W2 O13 89.9(3) . . ?
O34 W2 O13 157.5(3) . . ?
O2 W2 O22 99.9(4) . . ?
O12 W2 O22 157.3(3) . . ?
O34 W2 O22 87.8(3) . . ?
O13 W2 O22 87.2(3) . . ?
O2 W2 O33 170.2(4) . . ?
O12 W2 O33 84.8(3) . . ?
O34 W2 O33 84.6(3) . . ?
O13 W2 O33 73.0(3) . . ?
O22 W2 O33 72.7(3) . . ?
O28 W3 O21 102.7(4) . . ?
O28 W3 O10 102.1(4) . . ?
O21 W3 O10 85.6(3) . . ?
O28 W3 O25 100.4(4) . . ?
O21 W3 O25 89.2(3) . . ?
O10 W3 O25 157.5(3) . . ?
O28 W3 O30 99.8(4) . . ?
O21 W3 O30 157.5(3) . . ?
O10 W3 O30 88.9(3) . . ?
O25 W3 O30 87.6(3) . . ?
O28 W3 O26 170.6(3) . . ?
O21 W3 O26 84.5(3) . . ?
O10 W3 O26 84.4(3) . . ?
O25 W3 O26 73.4(3) . . ?
O30 W3 O26 73.2(3) . . ?
O1 W4 O10 103.0(4) . . ?
O1 W4 O7 102.0(4) . . ?
O10 W4 O7 85.8(3) . . ?
O1 W4 O23 99.8(4) . . ?
O10 W4 O23 157.1(3) . . ?
O7 W4 O23 88.8(3) . . ?
O1 W4 O35 100.0(3) . . ?
O10 W4 O35 89.4(3) . . ?
O7 W4 O35 158.0(3) . . ?
O23 W4 O35 87.4(3) . . ?
O1 W4 O9 170.5(3) . . ?
O10 W4 O9 84.2(3) . . ?
O7 W4 O9 84.6(3) . . ?
O23 W4 O9 73.2(3) . . ?
O35 W4 O9 73.6(3) . . ?
O38 W5 O37 102.0(4) . . ?
O38 W5 O22 100.3(4) . . ?
O37 W5 O22 90.1(3) . . ?
O38 W5 O15 101.8(4) . . ?
O37 W5 O15 85.3(3) . . ?
O22 W5 O15 157.9(3) . . ?
O38 W5 O24 99.8(4) . . ?
O37 W5 O24 158.0(3) . . ?
O22 W5 O24 88.6(3) . . ?
O15 W5 O24 87.7(3) . . ?
O38 W5 O33 170.7(4) . . ?
O37 W5 O33 85.2(3) . . ?
O22 W5 O33 73.7(3) . . ?
O15 W5 O33 84.4(3) . . ?
O24 W5 O33 73.4(3) . . ?
O39 W6 O6 103.9(4) . . ?
O39 W6 O29 99.8(4) . . ?
O6 W6 O29 89.2(3) . . ?
O39 W6 O16 98.9(4) . . ?
O6 W6 O16 157.2(3) . . ?
O29 W6 O16 88.0(3) . . ?
O39 W6 O5 102.3(4) . . ?
O6 W6 O5 85.9(3) . . ?
O29 W6 O5 157.9(3) . . ?
O16 W6 O5 88.2(3) . . ?
O39 W6 O27 169.5(3) . . ?
O6 W6 O27 84.5(3) . . ?
O29 W6 O27 73.7(3) . . ?
O16 W6 O27 73.0(3) . . ?
O5 W6 O27 84.4(3) . . ?
O3 W7 O32 101.0(4) . . ?
O3 W7 O6 102.8(4) . . ?
O32 W7 O6 89.5(3) . . ?
O3 W7 O14 101.4(4) . . ?
O32 W7 O14 157.6(3) . . ?
O6 W7 O14 85.4(3) . . ?
O3 W7 O30 99.9(4) . . ?
O32 W7 O30 88.2(4) . . ?
O6 W7 O30 157.2(3) . . ?
O14 W7 O30 88.1(3) . . ?
O3 W7 O26 170.8(4) . . ?
O32 W7 O26 73.6(3) . . ?
O6 W7 O26 84.7(3) . . ?
O14 W7 O26 84.2(3) . . ?
O30 W7 O26 72.8(3) . . ?
O31 W8 O14 102.3(4) . . ?
O31 W8 O5 100.6(3) . . ?
O14 W8 O5 86.9(3) . . ?
O31 W8 O35 100.3(3) . . ?
O14 W8 O35 89.7(3) . . ?
O5 W8 O35 159.1(3) . . ?
O31 W8 O20 99.3(4) . . ?
O14 W8 O20 158.4(3) . . ?
O5 W8 O20 88.0(3) . . ?
O35 W8 O20 87.5(3) . . ?
O31 W8 O9 171.2(3) . . ?
O14 W8 O9 84.9(3) . . ?
O5 W8 O9 84.6(3) . . ?
O35 W8 O9 74.6(3) . . ?
O20 W8 O9 73.7(3) . . ?
O18 W9 O34 102.7(4) . . ?
O18 W9 O11 101.6(4) . . ?
O34 W9 O11 85.6(3) . . ?
O18 W9 O16 99.2(4) . . ?
O34 W9 O16 158.1(3) . . ?
O11 W9 O16 88.8(3) . . ?
O18 W9 O19 99.9(4) . . ?
O34 W9 O19 90.1(3) . . ?
O11 W9 O19 158.5(3) . . ?
O16 W9 O19 87.4(3) . . ?
O18 W9 O27 169.8(4) . . ?
O34 W9 O27 85.5(3) . . ?
O11 W9 O27 84.9(3) . . ?
O16 W9 O27 73.0(3) . . ?
O19 W9 O27 73.7(3) . . ?
O4 W10 O11 101.2(4) . . ?
O4 W10 O20 100.0(4) . . ?
O11 W10 O20 90.3(3) . . ?
O4 W10 O12 102.1(4) . . ?
O11 W10 O12 85.3(3) . . ?
O20 W10 O12 157.9(3) . . ?
O4 W10 O23 101.2(4) . . ?
O11 W10 O23 157.5(3) . . ?
O20 W10 O23 87.7(3) . . ?
O12 W10 O23 88.2(3) . . ?
O4 W10 O9 171.4(4) . . ?
O11 W10 O9 84.8(3) . . ?
O20 W10 O9 73.6(3) . . ?
O12 W10 O9 84.5(3) . . ?
O23 W10 O9 73.2(3) . . ?
O5A W11 O17 101.4(4) . . ?
O5A W11 O37 102.5(4) . . ?
O17 W11 O37 86.1(3) . . ?
O5A W11 O19 100.6(4) . . ?
O17 W11 O19 158.0(3) . . ?
O37 W11 O19 89.2(3) . . ?
O5A W11 O29 99.9(4) . . ?
O17 W11 O29 88.7(3) . . ?
O37 W11 O29 157.6(3) . . ?
O19 W11 O29 87.5(3) . . ?
O5A W11 O27 171.1(4) . . ?
O17 W11 O27 84.3(3) . . ?
O37 W11 O27 84.5(3) . . ?
O19 W11 O27 73.8(3) . . ?
O29 W11 O27 73.3(3) . . ?
O40 W12 O15 101.3(4) . . ?
O40 W12 O25 100.8(4) . . ?
O15 W12 O25 89.6(3) . . ?
O40 W12 O17 101.1(4) . . ?
O15 W12 O17 86.0(3) . . ?
O25 W12 O17 158.1(3) . . ?
O40 W12 O32 100.7(4) . . ?
O15 W12 O32 157.9(3) . . ?
O25 W12 O32 88.2(3) . . ?
O17 W12 O32 87.9(3) . . ?
O40 W12 O26 172.4(4) . . ?
O15 W12 O26 84.2(3) . . ?
O25 W12 O26 73.9(3) . . ?
O17 W12 O26 84.3(3) . . ?
O32 W12 O26 74.0(3) . . ?
O26 Si1 O9 109.6(4) . . ?
O26 Si1 O27 109.4(4) . . ?
O9 Si1 O27 109.3(4) . . ?
O26 Si1 O33 109.2(4) . . ?
O9 Si1 O33 109.5(4) . . ?
O27 Si1 O33 109.7(4) . . ?
W8 O5 W6 150.0(4) . . ?
W6 O6 W7 152.5(4) . . ?
W4 O7 W1 151.6(5) . . ?
Si1 O9 W8 124.8(4) . . ?
Si1 O9 W10 124.5(4) . . ?
W8 O9 W10 91.2(2) . . ?
Si1 O9 W4 124.1(4) . . ?
W8 O9 W4 91.1(2) . . ?
W10 O9 W4 91.1(2) . . ?
C13 C14 N15 107.3(11) . . ?
C13 C14 C15 121.2(11) . . ?
N15 C14 C15 131.3(11) . . ?
W4 O10 W3 152.4(4) . . ?
W10 O11 W9 152.0(4) . . ?
W2 O12 W10 151.3(5) . . ?
W1 O13 W2 122.8(4) . . ?
W8 O14 W7 151.5(4) . . ?
W5 O15 W12 151.7(4) . . ?
W6 O16 W9 122.4(4) . . ?
W11 O17 W12 150.9(5) . . ?
W11 O19 W9 121.1(4) . . ?
W10 O20 W8 121.5(4) . . ?
W1 O21 W3 150.6(5) . . ?
W5 O22 W2 122.0(4) . . ?
W4 O23 W10 122.6(4) . . ?
W1 O24 W5 121.2(4) . . ?
W12 O25 W3 121.6(4) . . ?
Si1 O26 W12 125.1(4) . . ?
Si1 O26 W3 124.6(4) . . ?
W12 O26 W3 91.1(3) . . ?
Si1 O26 W7 123.9(4) . . ?
W12 O26 W7 90.9(3) . . ?
W3 O26 W7 91.2(3) . . ?
C12 N13 C13 116.3(11) . . ?
Si1 O27 W9 124.0(4) . . ?
Si1 O27 W11 124.3(4) . . ?
W9 O27 W11 91.4(2) . . ?
Si1 O27 W6 124.6(4) . . ?
W9 O27 W6 91.6(2) . . ?
W11 O27 W6 91.2(2) . . ?
W6 O29 W11 121.8(4) . . ?
W3 O30 W7 122.7(4) . . ?
W7 O32 W12 121.5(4) . . ?
Si1 O33 W5 123.8(4) . . ?
Si1 O33 W2 124.3(4) . . ?
W5 O33 W2 91.6(2) . . ?
Si1 O33 W1 124.3(4) . . ?
W5 O33 W1 92.1(2) . . ?
W2 O33 W1 91.0(2) . . ?
W9 O34 W2 150.9(5) . . ?
W8 O35 W4 120.8(4) . . ?
W5 O37 W11 152.3(5) . . ?
C11 N15 C14 105.8(11) . . ?
C1 N4 C2 107.2(13) . . ?
N11 C12 N13 120.2(12) . . ?
N11 C12 N12 118.5(12) . . ?
N13 C12 N12 121.2(12) . . ?
C4 N3 C2 115.4(12) . . ?
C12 N12 C15 126.2(11) . . ?
C11 N14 C13 106.8(11) . . ?
C4 N2 C5 127.9(11) . . ?
C14 C13 N14 108.5(12) . . ?
C14 C13 N13 124.1(12) . . ?
N14 C13 N13 127.4(11) . . ?
O11A C15 N12 121.0(12) . . ?
O11A C15 C14 128.1(12) . . ?
N12 C15 C14 110.9(10) . . ?
C2 C3 N5 106.6(12) . . ?
C2 C3 C5 119.5(13) . . ?
N5 C3 C5 133.8(14) . . ?
C1 N5 C3 108.5(13) . . ?
N14 C11 N15 111.6(12) . . ?
N1 C4 N2 119.7(12) . . ?
N1 C4 N3 120.7(13) . . ?
N2 C4 N3 119.6(11) . . ?
O1A C5 N2 120.3(12) . . ?
O1A C5 C3 128.5(13) . . ?
N2 C5 C3 111.2(12) . . ?
N3 C2 N4 126.4(14) . . ?
N3 C2 C3 126.2(12) . . ?
N4 C2 C3 107.4(13) . . ?
N5 C1 N4 110.3(12) . . ?

_refine_diff_density_max         6.162
_refine_diff_density_min         -2.911
_refine_diff_density_rms         0.395

####################################################################### 
# 
# 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_GuaPW_20250505_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2530306'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H18 N9 O43 P W12'
_chemical_formula_weight         3213.52

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 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.
;

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'
'-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'

_cell_length_a                   19.0192(9)
_cell_length_b                   19.0192(9)
_cell_length_c                   20.9800(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6572.3(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9343
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      39.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.871
_exptl_crystal_F_000             8400
_exptl_transmission_factor_min   0.070
_exptl_transmission_factor_max   0.129
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    31.526
_shelx_estimated_absorpt_T_min   0.070
_shelx_estimated_absorpt_T_max   0.129
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      295(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       'Phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86871
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.913
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3519
_reflns_number_gt                3220
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0366P)²+170.8763P] 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         3519
_refine_ls_number_parameters     232
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 -0.11267(2) -0.02105(2) 0.39909(2) 0.01480(7) Uani 1 1 d . . . . .
W2 W -0.20990(2) -0.14644(2) 0.25676(2) 0.01662(8) Uani 1 1 d . . . . .
W3 W -0.14023(2) 0.07312(2) 0.25418(2) 0.01691(7) Uani 1 1 d . . . . .
W4 W -0.02475(2) 0.09779(2) 0.12187(2) 0.01694(8) Uani 1 1 d . . . . .
P1 P 0.000000 0.000000 0.25813(11) 0.0060(4) Uani 1 3 d S T P . .
O12 O 0.0399(3) 0.1976(3) 0.1669(2) 0.0199(9) Uani 1 1 d . . . . .
O11 O 0.000000 0.000000 0.3311(4) 0.0164(14) Uani 1 3 d S T P . .
O10 O -0.1265(3) 0.0457(3) 0.3398(2) 0.0181(9) Uani 1 1 d . . . . .
O9 O 0.0681(3) 0.0859(3) 0.1136(2) 0.0202(9) Uani 1 1 d . . . . .
O8 O -0.1926(3) -0.0404(3) 0.2393(2) 0.0202(9) Uani 1 1 d . . . . .
O7 O -0.0484(3) 0.1786(3) 0.2688(2) 0.0210(9) Uani 1 1 d . . . . .
O13 O -0.0701(3) -0.0876(3) 0.4307(2) 0.0177(9) Uani 1 1 d . . . . .
O6 O -0.1165(3) 0.0918(3) 0.1653(2) 0.0205(9) Uani 1 1 d . . . . .
O5 O -0.1742(3) -0.1082(3) 0.3408(2) 0.0187(9) Uani 1 1 d . . . . .
O4 O -0.0654(3) -0.0831(3) 0.2335(2) 0.0146(8) Uani 1 1 d . . . . .
O3 O -0.0336(3) 0.1306(3) 0.0485(2) 0.0283(11) Uani 1 1 d . . . . .
O2 O -0.1842(3) -0.0389(3) 0.4555(2) 0.0226(10) Uani 1 1 d . . . . .
O1 O -0.3123(3) -0.2026(3) 0.2654(2) 0.0263(11) Uani 1 1 d . . . . .
O14 O -0.2189(3) 0.0908(3) 0.2615(2) 0.0271(11) Uani 1 1 d . . . . .
O1A O 0.1111(4) 0.3257(4) 0.0600(3) 0.0499(16) Uani 1 1 d . . . . .
N3 N 0.2039(5) 0.3571(4) 0.1402(3) 0.0386(16) Uani 1 1 d . . . . .
H3A H 0.186319 0.385404 0.159196 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2655(5) 0.3518(5) 0.1685(4) 0.0349(18) Uani 1 1 d . . . . .
C3 C 0.1677(6) 0.3205(6) 0.0833(4) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.2002(6) 0.2780(5) 0.0563(3) 0.0460(19) Uani 1 1 d . . . . .
C2 C 0.2993(6) 0.3130(5) 0.1366(4) 0.042(2) Uani 1 1 d . . . . .
H2B H 0.344697 0.312622 0.152725 0.050 Uiso 1 1 calc R U . . .
N1 N 0.2924(6) 0.3852(5) 0.2264(4) 0.054(2) Uani 1 1 d . . . . .
H1A H 0.263752 0.407634 0.239908 0.081 Uiso 1 1 calc R U . . .
H1B H 0.286744 0.346962 0.253795 0.081 Uiso 1 1 calc R U . . .
H1C H 0.344608 0.423155 0.223803 0.081 Uiso 1 1 calc R U . . .
C1 C 0.2640(7) 0.2741(6) 0.0794(5) 0.049(2) Uani 1 1 d . . . . .
H1Z H 0.284419 0.245757 0.057425 0.059 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 1.704(4) . ?
W1 O10 1.888(4) . ?
W1 O13 1.893(4) 3 ?
W1 O5 1.918(4) . ?
W1 O13 1.929(4) . ?
W1 O11 2.435(4) . ?
W2 O1 1.699(5) . ?
W2 O5 1.898(4) . ?
W2 O8 1.909(5) . ?
W2 O7 1.917(5) 2 ?
W2 O12 1.925(4) 2 ?
W2 O4 2.436(4) . ?
W3 O14 1.696(5) . ?
W3 O8 1.898(5) . ?
W3 O7 1.914(5) . ?
W3 O6 1.908(5) . ?
W3 O10 1.924(4) . ?
W3 O4 2.445(4) 3 ?
W4 O3 1.701(5) . ?
W4 O9 1.897(4) . ?
W4 O12 1.917(5) . ?
W4 O9 1.912(4) 2 ?
W4 O6 1.922(5) . ?
W4 O4 2.442(4) 3 ?
P1 O4 1.532(4) . ?
P1 O4 1.532(4) 2 ?
P1 O4 1.532(4) 3 ?
P1 O11 1.531(8) . ?
O1A C3 1.229(11) . ?
N3 C4 1.362(12) . ?
N3 C3 1.380(11) . ?
C4 N1 1.347(12) . ?
C4 C2 1.371(13) . ?
C3 N2 1.364(13) . ?
N2 C1 1.342(14) . ?
C2 C1 1.393(13) . ?

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
O2 W1 O10 103.0(2) . . ?
O2 W1 O13 104.0(2) . 3 ?
O10 W1 O13 90.33(19) . 3 ?
O2 W1 O5 101.0(2) . . ?
O10 W1 O5 86.06(19) . . ?
O13 W1 O5 154.99(19) 3 . ?
O2 W1 O13 100.7(2) . . ?
O10 W1 O13 155.97(19) . . ?
O13 W1 O13 87.6(3) 3 . ?
O5 W1 O13 85.80(19) . . ?
O2 W1 O11 171.4(2) . . ?
O10 W1 O11 84.88(18) . . ?
O13 W1 O11 72.23(16) 3 . ?
O5 W1 O11 82.80(17) . . ?
O13 W1 O11 71.69(16) . . ?
O1 W2 O5 102.7(2) . . ?
O1 W2 O8 102.9(2) . . ?
O5 W2 O8 86.21(19) . . ?
O1 W2 O7 101.5(2) . 2 ?
O5 W2 O7 89.4(2) . 2 ?
O8 W2 O7 155.55(19) . 2 ?
O1 W2 O12 101.5(2) . 2 ?
O5 W2 O12 155.80(19) . 2 ?
O8 W2 O12 87.9(2) . 2 ?
O7 W2 O12 86.3(2) 2 2 ?
O1 W2 O4 171.0(2) . . ?
O5 W2 O4 84.12(17) . . ?
O8 W2 O4 83.30(17) . . ?
O7 W2 O4 72.33(17) 2 . ?
O12 W2 O4 71.88(17) 2 . ?
O14 W3 O8 103.2(2) . . ?
O14 W3 O7 102.2(2) . . ?
O8 W3 O7 154.56(19) . . ?
O14 W3 O6 101.6(2) . . ?
O8 W3 O6 89.5(2) . . ?
O7 W3 O6 87.4(2) . . ?
O14 W3 O10 102.8(2) . . ?
O8 W3 O10 84.85(19) . . ?
O7 W3 O10 87.60(19) . . ?
O6 W3 O10 155.61(19) . . ?
O14 W3 O4 171.5(2) . 3 ?
O8 W3 O4 82.85(17) . 3 ?
O7 W3 O4 72.16(17) . 3 ?
O6 W3 O4 72.22(17) . 3 ?
O10 W3 O4 83.52(17) . 3 ?
O3 W4 O9 103.3(2) . . ?
O3 W4 O12 102.4(2) . . ?
O9 W4 O12 89.4(2) . . ?
O3 W4 O9 103.0(2) . 2 ?
O9 W4 O9 85.5(3) . 2 ?
O12 W4 O9 154.58(19) . 2 ?
O3 W4 O6 101.4(2) . . ?
O9 W4 O6 155.26(19) . . ?
O12 W4 O6 86.5(2) . . ?
O9 W4 O6 87.9(2) 2 . ?
O3 W4 O4 171.3(2) . 3 ?
O9 W4 O4 83.45(17) . 3 ?
O12 W4 O4 71.85(16) . 3 ?
O9 W4 O4 82.82(17) 2 3 ?
O6 W4 O4 72.08(16) . 3 ?
O4 P1 O4 109.23(18) . 2 ?
O4 P1 O4 109.23(18) . 3 ?
O4 P1 O4 109.23(18) 2 3 ?
O4 P1 O11 109.71(17) . . ?
O4 P1 O11 109.71(17) 2 . ?
O4 P1 O11 109.71(17) 3 . ?
W4 O12 W2 126.7(2) . 3 ?
P1 O11 W1 125.86(14) . . ?
P1 O11 W1 125.86(14) . 3 ?
W1 O11 W1 89.2(2) . 3 ?
P1 O11 W1 125.86(14) . 2 ?
W1 O11 W1 89.2(2) . 2 ?
W1 O11 W1 89.2(2) 3 2 ?
W1 O10 W3 151.7(3) . . ?
W4 O9 W4 152.1(3) . 3 ?
W3 O8 W2 152.4(3) . . ?
W3 O7 W2 126.5(2) . 3 ?
W1 O13 W1 126.8(2) 2 . ?
W3 O6 W4 126.7(2) . . ?
W2 O5 W1 150.5(3) . . ?
P1 O4 W2 125.1(2) . . ?
P1 O4 W4 126.2(2) . 2 ?
W2 O4 W4 89.49(14) . 2 ?
P1 O4 W3 126.3(2) . 2 ?
W2 O4 W3 88.98(14) . 2 ?
W4 O4 W3 88.93(14) 2 2 ?
C4 N3 C3 124.8(8) . . ?
N1 C4 C2 121.6(9) . . ?
N1 C4 N3 119.7(8) . . ?
C2 C4 N3 118.6(8) . . ?
O1A C3 N2 123.8(9) . . ?
O1A C3 N3 122.7(9) . . ?
N2 C3 N3 113.5(9) . . ?
C1 N2 C3 124.9(8) . . ?
C4 C2 C1 118.3(10) . . ?
N2 C1 C2 119.5(9) . . ?

_refine_diff_density_max         2.218
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.250

####################################################################### 
# 
# 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_Gua_PW_20250212_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2530305'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H22 N15 O45 P W12'
_chemical_formula_weight         3369.65

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   12.658(4)
_cell_length_b                   18.893(6)
_cell_length_c                   23.363(7)
_cell_angle_alpha                90
_cell_angle_beta                 105.494(6)
_cell_angle_gamma                90
_cell_volume                     5384(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9247
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.73

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    4.157
_exptl_crystal_F_000             5920
_exptl_transmission_factor_min   0.063
_exptl_transmission_factor_max   0.360
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    25.672
_shelx_estimated_absorpt_T_min   0.063
_shelx_estimated_absorpt_T_max   0.360
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.063
_exptl_absorpt_correction_T_max  0.360
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      295(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       'Phi & omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41124
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         26.874
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11450
_reflns_number_gt                7806
_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0818P)²+585.9930P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_atom_sites_solution_secondary   'difference Fourier map'
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11450
_refine_ls_number_parameters     916
_refine_ls_number_restraints     1407
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0781
_refine_ls_wR_factor_ref         0.2269
_refine_ls_wR_factor_gt          0.2008
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.035
_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
W001 W 0.44002(9) 0.45575(6) 0.79314(5) 0.0349(3) Uani 1 1 d . U . . .
W002 W 0.37883(10) 0.81362(7) 0.69584(5) 0.0373(3) Uani 1 1 d . U . . .
W003 W 0.57985(10) 0.51674(6) 0.69664(7) 0.0438(3) Uani 1 1 d . U . . .
W004 W 0.54797(10) 0.70257(6) 0.64537(6) 0.0391(3) Uani 1 1 d . U . . .
W005 W 0.62046(11) 0.75814(6) 0.79004(6) 0.0448(3) Uani 1 1 d . U . . .
W006 W 0.65300(10) 0.57198(6) 0.84095(7) 0.0467(4) Uani 1 1 d . U . . .
W007 W 0.31981(12) 0.57597(8) 0.59400(5) 0.0471(4) Uani 1 1 d . U . . .
W008 W 0.18069(10) 0.51452(8) 0.69049(6) 0.0477(4) Uani 1 1 d . U . . .
W009 W 0.15052(10) 0.68737(9) 0.64460(6) 0.0481(4) Uani 1 1 d . U . . .
W00A W 0.25640(12) 0.57595(8) 0.84565(6) 0.0484(4) Uani 1 1 d . U . . .
W00B W 0.22893(13) 0.74897(8) 0.80057(6) 0.0558(4) Uani 1 1 d . U . . .
W00C W 0.46918(15) 0.69114(7) 0.89442(5) 0.0564(4) Uani 1 1 d . U . . .
P00D P 0.4026(5) 0.6343(3) 0.7442(2) 0.0195(11) Uani 1 1 d . U . . .
O00E O 0.3122(16) 0.4680(11) 0.7308(9) 0.040(3) Uani 1 1 d . U . . .
O00F O 0.2609(16) 0.7586(12) 0.6504(8) 0.041(3) Uani 1 1 d . U . . .
O00G O 0.6052(16) 0.6099(11) 0.6748(11) 0.045(3) Uani 1 1 d . U . . .
O00H O 0.313(2) 0.8017(12) 0.7602(9) 0.049(3) Uani 1 1 d . U . . .
O00I O 0.3654(16) 0.5082(11) 0.8384(9) 0.038(3) Uani 1 1 d . U . . .
O00J O 0.5195(16) 0.4434(10) 0.7346(10) 0.041(3) Uani 1 1 d . U . . .
O00K O 0.5172(18) 0.8285(10) 0.7520(9) 0.045(3) Uani 1 1 d . U . . .
O00L O 0.366(2) 0.6207(12) 0.9073(9) 0.056(3) Uani 1 1 d . U . . .
O00M O 0.5442(18) 0.7473(10) 0.8491(9) 0.046(3) Uani 1 1 d . U . . .
O00N O 0.4192(17) 0.6534(12) 0.6034(9) 0.042(3) Uani 1 1 d . U . . .
O00O O 0.4600(17) 0.7860(11) 0.6404(9) 0.041(3) Uani 1 1 d . U . . .
O00P O 0.3612(16) 0.6541(10) 0.7971(8) 0.036(2) Uani 1 1 d . U . . .
O00Q O 0.4411(18) 0.5210(11) 0.6394(10) 0.047(3) Uani 1 1 d . U . . .
O00R O 0.6444(17) 0.7425(11) 0.7137(11) 0.047(3) Uani 1 1 d . U . . .
O00S O 0.1533(19) 0.7120(14) 0.7241(10) 0.054(4) Uani 1 1 d . U . . .
O00T O 0.5646(19) 0.6186(11) 0.8842(10) 0.048(4) Uani 1 1 d . U . . .
O00U O 0.6702(16) 0.6632(10) 0.8115(10) 0.046(4) Uani 1 1 d . U . . .
O00V O 0.2012(18) 0.6448(13) 0.5825(9) 0.051(3) Uani 1 1 d . U . . .
O00W O 0.4821(15) 0.5722(10) 0.7610(9) 0.034(2) Uani 1 1 d . U . . .
O00X O 0.2270(19) 0.5085(14) 0.6192(9) 0.054(4) Uani 1 1 d . U . . .
O00Y O 0.5750(16) 0.4879(11) 0.8469(9) 0.042(3) Uani 1 1 d . U . . .
O00Z O 0.4595(15) 0.6984(10) 0.7271(8) 0.034(2) Uani 1 1 d . U . . .
O010 O 0.0843(18) 0.4506(15) 0.6807(11) 0.062(5) Uani 1 1 d . U . . .
O011 O 0.1830(17) 0.5501(13) 0.7669(10) 0.049(4) Uani 1 1 d . U . . .
O012 O 0.4291(18) 0.3715(11) 0.8176(10) 0.048(4) Uani 1 1 d . U . . .
O013 O 0.6824(16) 0.5330(10) 0.7724(11) 0.047(3) Uani 1 1 d . U . . .
O014 O 0.351(2) 0.7554(12) 0.8713(9) 0.059(4) Uani 1 1 d . U . . .
O015 O 0.3417(19) 0.8982(12) 0.6728(9) 0.048(4) Uani 1 1 d . U . . .
O016 O 0.0382(19) 0.7295(15) 0.6042(11) 0.062(5) Uani 1 1 d . U . . .
O017 O 0.184(2) 0.6650(14) 0.8349(10) 0.059(4) Uani 1 1 d . U . . .
O018 O 0.657(2) 0.4680(12) 0.6624(13) 0.064(6) Uani 1 1 d . U . . .
O01A O 0.0964(17) 0.5951(14) 0.6562(10) 0.058(4) Uani 1 1 d . U . . .
O01C O 0.729(2) 0.8079(12) 0.8270(12) 0.065(5) Uani 1 1 d . U . . .
O01E O 0.534(3) 0.7178(14) 0.9651(10) 0.081(7) Uani 1 1 d . U . . .
O01F O 0.309(2) 0.5473(15) 0.5240(10) 0.069(6) Uani 1 1 d . U . . .
O01G O 0.7736(19) 0.5606(11) 0.8949(13) 0.064(6) Uani 1 1 d . U . . .
O01H O 0.185(2) 0.5319(16) 0.8869(12) 0.073(6) Uani 1 1 d . U . . .
O01I O 0.140(3) 0.8098(16) 0.8143(13) 0.091(7) Uani 1 1 d . U . . .
O19 O 0.3082(15) 0.6126(11) 0.6914(8) 0.035(2) Uani 1 1 d . U . . .
O1 O 0.6138(18) 0.7181(12) 0.5929(11) 0.052(5) Uani 1 1 d . U . . .
O1Z O 0.440(3) 0.1912(17) 0.5550(16) 0.035(4) Uani 0.3333 1 d . U P . .
C25 C 0.440(3) 0.1912(17) 0.5550(16) 0.035(4) Uani 0.3333 1 d . U P . .
N1 N 0.763(5) 0.206(3) 0.496(3) 0.025(6) Uani 0.3333 1 d . U P . .
N2 N 0.655(5) 0.263(3) 0.539(3) 0.026(8) Uani 0.3333 1 d . U P . .
N3 N 0.507(4) 0.023(3) 0.426(2) 0.016(5) Uani 0.3333 1 d . U P . .
N4 N 0.480(4) 0.112(3) 0.485(2) 0.016(5) Uani 0.3333 1 d . U P . .
N5 N 0.631(4) 0.106(3) 0.462(2) 0.016(5) Uani 0.3333 1 d . U P . .
C1 C 0.672(6) 0.167(3) 0.488(3) 0.021(8) Uani 0.3333 1 d . U P . .
C2 C 0.604(6) 0.201(3) 0.518(3) 0.024(8) Uani 0.3333 1 d . U P . .
C3 C 0.762(6) 0.261(3) 0.528(3) 0.026(9) Uani 0.3333 1 d . U P . .
C4 C 0.560(5) 0.087(3) 0.461(3) 0.017(6) Uani 0.3333 1 d . U P . .
C5 C 0.497(4) 0.181(2) 0.517(2) 0.038(5) Uani 0.6667 1 d . U P . .
N11 N 0.548(3) 0.2243(16) 0.6737(15) 0.027(4) Uani 0.6667 1 d . U P . .
N12 N 0.599(5) 0.263(3) 0.765(3) 0.027(4) Uani 0.3333 1 d . U P . .
N13 N 0.577(5) -0.021(3) 0.731(2) 0.021(6) Uani 0.3333 1 d D U P . .
N14 N 0.553(5) 0.091(3) 0.6944(18) 0.023(6) Uani 0.3333 1 d D U P . .
N15 N 0.617(5) 0.067(3) 0.7988(16) 0.022(5) Uani 0.3333 1 d D U P . .
C11 C 0.563(5) 0.165(4) 0.707(3) 0.020(7) Uani 0.3333 1 d . U P . .
C12 C 0.606(5) 0.174(4) 0.762(3) 0.021(8) Uani 0.3333 1 d . U P . .
C13 C 0.565(6) 0.281(4) 0.710(4) 0.027(9) Uani 0.3333 1 d . U P . .
C14 C 0.577(5) 0.063(3) 0.728(3) 0.019(6) Uani 0.3333 1 d . U P . .
C15 C 0.627(5) 0.156(3) 0.813(3) 0.018(5) Uani 0.3333 1 d . U P . .
N21 N 0.561(5) 0.352(3) 0.587(3) 0.022(6) Uani 0.3333 1 d . U P . .
N22 N 0.418(5) 0.383(3) 0.527(3) 0.023(6) Uani 0.3333 1 d . U P . .
N23 N 0.485(5) 0.104(3) 0.584(3) 0.033(9) Uani 0.3333 1 d . U P . .
N24 N 0.361(6) 0.193(3) 0.533(3) 0.029(6) Uani 0.3333 1 d . U P . .
N25 N 0.533(3) 0.2248(19) 0.5993(16) 0.045(6) Uani 0.6667 1 d . U P . .
C21 C 0.506(7) 0.289(4) 0.583(3) 0.030(9) Uani 0.3333 1 d . U P . .
C23 C 0.522(6) 0.395(4) 0.563(3) 0.024(6) Uani 0.3333 1 d . U P . .
O1X O 0.652(6) 0.325(4) 0.902(3) 0.21(2) Uani 1 1 d . U . . .
O2X O 0.338(5) 0.448(3) 0.429(3) 0.19(2) Uani 1 1 d . U . . .
O11 O 0.661(4) 0.153(2) 0.862(2) 0.020(6) Uani 0.3333 1 d . U P . .
C22 C 0.408(6) 0.307(4) 0.537(3) 0.024(5) Uani 0.3333 1 d . U P . .
C24 C 0.320(6) 0.262(4) 0.515(4) 0.029(5) Uani 0.3333 1 d . U P . .
O21 O 0.236(4) 0.268(2) 0.486(2) 0.026(10) Uani 0.3333 1 d . U P . .
C1A C 0.519(6) 0.125(3) 1.072(3) 0.070(11) Uani 0.5 1 d D U P . .
C2A C 0.516(3) 0.0278(17) 1.0062(17) 0.065(7) Uani 1 1 d D U . . .
C3A C 0.574(5) 0.085(3) 0.997(3) 0.046(7) Uani 0.25 1 d . U P . .
O1A C 0.574(5) 0.085(3) 0.997(3) 0.046(7) Uani 0.25 1 d . U P . .
C4A C 0.404(6) 0.005(2) 1.069(3) 0.078(11) Uani 0.5 1 d D U P . .
N1B N 0.874(4) 0.113(2) 0.4363(19) 0.029(6) Uani 0.5 1 d . U P . .
N2B N 0.866(3) 0.011(3) 0.492(2) 0.052(8) Uani 0.5 1 d D U P . .
N3B N 1.055(4) 0.083(3) 0.455(2) 0.046(8) Uani 0.5 1 d . U P . .
N4B N 1.257(3) 0.0607(18) 0.4790(15) 0.013(6) Uani 0.5 1 d . U P . .
C1B C 0.981(3) 0.091(2) 0.4561(19) 0.039(5) Uani 0.25 1 d . U P . .
O1B O 0.981(3) 0.091(2) 0.4561(19) 0.039(5) Uani 0.25 1 d D U P . .
C2B C 0.975(3) 0.0240(19) 0.4865(15) 0.060(7) Uani 1 1 d D U . . .
C3B C 0.798(3) 0.080(3) 0.458(2) 0.039(7) Uani 0.5 1 d D U P . .
C4B C 1.150(4) 0.046(3) 0.482(2) 0.034(10) Uani 0.5 1 d . U P . .
N1A N 0.584(4) 0.134(3) 1.028(2) 0.046(8) Uani 0.5 1 d . U P . .
N2A N 0.474(4) 0.057(3) 1.052(2) 0.077(10) Uani 0.5 1 d D U P . .
N3A N 0.354(5) 0.017(3) 1.115(3) 0.081(13) Uani 0.5 1 d D U P . .
N4A N 0.403(4) -0.063(2) 1.041(3) 0.076(13) Uani 0.5 1 d 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
W001 O012 1.71(2) . ?
W001 O00I 1.877(19) . ?
W001 O00E 1.88(2) . ?
W001 O00J 1.92(2) . ?
W001 O00Y 1.93(2) . ?
W001 O00W 2.43(2) . ?
W002 O015 1.71(2) . ?
W002 O00H 1.92(2) . ?
W002 O00K 1.91(2) . ?
W002 O00F 1.89(2) . ?
W002 O00O 1.93(2) . ?
W002 O00Z 2.432(18) . ?
W003 O018 1.69(2) . ?
W003 O00J 1.91(2) . ?
W003 O00G 1.88(2) . ?
W003 O00Q 1.90(2) . ?
W003 O013 1.92(2) . ?
W003 O00W 2.427(18) . ?
W004 O1 1.68(2) . ?
W004 O00O 1.91(2) . ?
W004 O00N 1.90(2) . ?
W004 O00R 1.89(2) . ?
W004 O00G 1.95(2) . ?
W004 O00Z 2.46(2) . ?
W005 O01C 1.70(2) . ?
W005 O00R 1.91(2) . ?
W005 O00U 1.923(19) . ?
W005 O00K 1.91(2) . ?
W005 O00M 1.89(2) . ?
W005 O00Z 2.446(19) . ?
W006 O01G 1.71(2) . ?
W006 O013 1.89(2) . ?
W006 O00Y 1.90(2) . ?
W006 O00U 1.89(2) . ?
W006 O00T 1.91(2) . ?
W006 O00W 2.451(19) . ?
W007 O01F 1.69(2) . ?
W007 O00Q 1.92(2) . ?
W007 O00N 1.90(2) . ?
W007 O00X 1.93(2) . ?
W007 O00V 1.95(3) . ?
W007 O19 2.421(18) . ?
W008 O010 1.69(2) . ?
W008 O00E 1.90(2) . ?
W008 O011 1.90(2) . ?
W008 O00X 1.91(2) . ?
W008 O01A 1.91(2) . ?
W008 O19 2.45(2) . ?
W009 O016 1.68(2) . ?
W009 O00V 1.91(2) . ?
W009 O01A 1.92(2) . ?
W009 O00F 1.92(2) . ?
W009 O00S 1.91(2) . ?
W009 O19 2.452(19) . ?
W00A O01H 1.71(2) . ?
W00A O011 1.89(2) . ?
W00A O017 1.90(2) . ?
W00A O00I 1.922(19) . ?
W00A O00L 1.91(3) . ?
W00A O00P 2.46(2) . ?
W00B O01I 1.70(2) . ?
W00B O00S 1.92(3) . ?
W00B O017 1.93(3) . ?
W00B O00H 1.88(2) . ?
W00B O014 1.94(3) . ?
W00B O00P 2.469(17) . ?
W00C O01E 1.71(2) . ?
W00C O014 1.89(2) . ?
W00C O00T 1.88(2) . ?
W00C O00M 1.92(3) . ?
W00C O00L 1.94(3) . ?
W00C O00P 2.422(19) . ?
P00D O00P 1.513(18) . ?
P00D O00W 1.526(18) . ?
P00D O00Z 1.52(2) . ?
P00D O19 1.527(19) . ?
O1Z N24 1.00(7) . ?
O1Z C5 1.29(5) . ?
O1Z N25 1.49(5) . ?
O1Z N23 1.81(7) . ?
N1 C1 1.34(9) . ?
N1 C3 1.28(9) . ?
N2 C2 1.36(9) . ?
N2 C3 1.44(10) . ?
N3 C4 1.52(8) . ?
N4 C4 1.36(8) . ?
N4 C5 1.49(6) . ?
N5 C4 0.97(8) . ?
N5 C1 1.33(8) . ?
C1 C2 1.41(10) . ?
C2 C5 1.40(8) . ?
C5 N24 1.87(8) . ?
N11 C11 1.35(7) . ?
N11 C13 1.35(8) . ?
N11 N25 1.70(5) . ?
N12 C13 1.29(10) . ?
N12 C12 1.68(9) . ?
N13 C14 1.58(8) . ?
N14 C14 0.93(7) . ?
N14 C11 1.43(8) . ?
N15 C14 1.61(7) . ?
N15 C15 1.70(8) . ?
C11 C12 1.27(10) . ?
C12 C15 1.19(10) . ?
C15 O11 1.12(8) . ?
N21 C21 1.36(9) . ?
N21 C23 1.03(9) . ?
N22 C23 1.37(9) . ?
N22 C22 1.45(9) . ?
N24 C24 1.41(10) . ?
N25 C21 1.29(8) . ?
C21 C22 1.45(10) . ?
C22 C24 1.39(10) . ?
C24 O21 1.11(9) . ?
C1A N2A 1.437(10) . ?
C1A N1A 1.50(8) . ?
C1A C2A 2.400(10) . ?
C2A C2A 1.13(7) 3_657 ?
C2A N2A 1.435(10) . ?
C2A C3A 1.36(8) . ?
C3A N4A 1.06(8) 3_657 ?
C3A N1A 1.17(8) . ?
C4A N3A 1.40(4) . ?
C4A N2A 1.442(10) . ?
C4A N4A 1.443(10) . ?
N1B C3B 1.35(7) . ?
N1B C1B 1.38(6) . ?
N2B C2B 1.439(6) . ?
N2B C3B 1.64(6) . ?
N2B C4B 1.28(7) 3_756 ?
N2B C1B 2.395(10) . ?
N3B C1B 0.96(6) . ?
N3B C4B 1.38(7) . ?
N4B C4B 1.41(6) . ?
C1B C2B 1.46(4) . ?
C1B C3B 2.33(5) . ?
C2B C2B 1.19(6) 3_756 ?
C2B C4B 2.32(7) 3_756 ?
C2B C3B 2.395(10) . ?

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
O012 W001 O00I 101.9(10) . . ?
O012 W001 O00E 104.2(10) . . ?
O00I W001 O00E 85.0(8) . . ?
O012 W001 O00J 103.3(10) . . ?
O00I W001 O00J 154.8(9) . . ?
O00E W001 O00J 88.3(9) . . ?
O012 W001 O00Y 102.2(10) . . ?
O00I W001 O00Y 87.7(9) . . ?
O00E W001 O00Y 153.5(9) . . ?
O00J W001 O00Y 87.7(9) . . ?
O012 W001 O00W 172.2(9) . . ?
O00I W001 O00W 83.1(8) . . ?
O00E W001 O00W 82.1(8) . . ?
O00J W001 O00W 71.9(7) . . ?
O00Y W001 O00W 71.8(8) . . ?
O015 W002 O00H 102.5(9) . . ?
O015 W002 O00K 101.7(10) . . ?
O00H W002 O00K 89.4(10) . . ?
O015 W002 O00F 103.2(10) . . ?
O00H W002 O00F 86.2(9) . . ?
O00K W002 O00F 155.1(8) . . ?
O015 W002 O00O 101.1(9) . . ?
O00H W002 O00O 156.4(9) . . ?
O00K W002 O00O 86.9(9) . . ?
O00F W002 O00O 87.5(9) . . ?
O015 W002 O00Z 171.1(9) . . ?
O00H W002 O00Z 83.9(8) . . ?
O00K W002 O00Z 72.0(7) . . ?
O00F W002 O00Z 83.2(8) . . ?
O00O W002 O00Z 72.7(8) . . ?
O018 W003 O00J 100.3(10) . . ?
O018 W003 O00G 102.7(10) . . ?
O00J W003 O00G 157.1(8) . . ?
O018 W003 O00Q 103.5(12) . . ?
O00J W003 O00Q 87.0(9) . . ?
O00G W003 O00Q 87.9(9) . . ?
O018 W003 O013 100.9(12) . . ?
O00J W003 O013 86.8(9) . . ?
O00G W003 O013 88.7(9) . . ?
O00Q W003 O013 155.5(8) . . ?
O018 W003 O00W 169.5(11) . . ?
O00J W003 O00W 72.1(7) . . ?
O00G W003 O00W 85.2(8) . . ?
O00Q W003 O00W 83.6(7) . . ?
O013 W003 O00W 71.9(7) . . ?
O1 W004 O00O 101.9(10) . . ?
O1 W004 O00N 103.4(10) . . ?
O00O W004 O00N 88.1(9) . . ?
O1 W004 O00R 102.3(11) . . ?
O00O W004 O00R 87.5(9) . . ?
O00N W004 O00R 154.3(9) . . ?
O1 W004 O00G 101.8(10) . . ?
O00O W004 O00G 156.3(9) . . ?
O00N W004 O00G 86.0(9) . . ?
O00R W004 O00G 88.0(9) . . ?
O1 W004 O00Z 171.3(9) . . ?
O00O W004 O00Z 72.2(8) . . ?
O00N W004 O00Z 83.1(7) . . ?
O00R W004 O00Z 71.4(8) . . ?
O00G W004 O00Z 84.3(8) . . ?
O01C W005 O00R 104.5(12) . . ?
O01C W005 O00U 102.6(10) . . ?
O00R W005 O00U 88.7(10) . . ?
O01C W005 O00K 102.3(10) . . ?
O00R W005 O00K 86.1(9) . . ?
O00U W005 O00K 155.1(9) . . ?
O01C W005 O00M 101.1(12) . . ?
O00R W005 O00M 154.4(9) . . ?
O00U W005 O00M 84.5(9) . . ?
O00K W005 O00M 89.7(9) . . ?
O01C W005 O00Z 172.6(10) . . ?
O00R W005 O00Z 71.5(8) . . ?
O00U W005 O00Z 83.6(7) . . ?
O00K W005 O00Z 71.6(8) . . ?
O00M W005 O00Z 83.3(8) . . ?
O01G W006 O013 103.7(12) . . ?
O01G W006 O00Y 102.7(10) . . ?
O013 W006 O00Y 87.7(9) . . ?
O01G W006 O00U 102.5(10) . . ?
O013 W006 O00U 88.8(10) . . ?
O00Y W006 O00U 154.7(8) . . ?
O01G W006 O00T 101.7(11) . . ?
O013 W006 O00T 154.7(9) . . ?
O00Y W006 O00T 87.6(9) . . ?
O00U W006 O00T 85.0(10) . . ?
O01G W006 O00W 172.7(8) . . ?
O013 W006 O00W 71.8(8) . . ?
O00Y W006 O00W 71.7(8) . . ?
O00U W006 O00W 83.4(7) . . ?
O00T W006 O00W 83.1(7) . . ?
O01F W007 O00Q 101.8(13) . . ?
O01F W007 O00N 103.6(10) . . ?
O00Q W007 O00N 86.9(9) . . ?
O01F W007 O00X 100.8(11) . . ?
O00Q W007 O00X 86.4(10) . . ?
O00N W007 O00X 155.5(9) . . ?
O01F W007 O00V 102.8(13) . . ?
O00Q W007 O00V 155.4(9) . . ?
O00N W007 O00V 88.0(9) . . ?
O00X W007 O00V 88.5(10) . . ?
O01F W007 O19 172.1(10) . . ?
O00Q W007 O19 82.8(7) . . ?
O00N W007 O19 82.9(7) . . ?
O00X W007 O19 72.9(8) . . ?
O00V W007 O19 72.6(8) . . ?
O010 W008 O00E 104.1(11) . . ?
O010 W008 O011 102.1(12) . . ?
O00E W008 O011 84.6(9) . . ?
O010 W008 O00X 102.6(11) . . ?
O00E W008 O00X 88.4(10) . . ?
O011 W008 O00X 155.3(10) . . ?
O010 W008 O01A 102.1(11) . . ?
O00E W008 O01A 153.7(9) . . ?
O011 W008 O01A 88.8(10) . . ?
O00X W008 O01A 87.1(11) . . ?
O010 W008 O19 172.4(9) . . ?
O00E W008 O19 81.8(8) . . ?
O011 W008 O19 83.1(8) . . ?
O00X W008 O19 72.4(8) . . ?
O01A W008 O19 72.2(8) . . ?
O016 W009 O00V 100.2(12) . . ?
O016 W009 O01A 103.2(11) . . ?
O00V W009 O01A 86.0(10) . . ?
O016 W009 O00F 101.4(11) . . ?
O00V W009 O00F 87.9(9) . . ?
O01A W009 O00F 155.2(9) . . ?
O016 W009 O00S 102.9(12) . . ?
O00V W009 O00S 156.8(9) . . ?
O01A W009 O00S 89.9(11) . . ?
O00F W009 O00S 86.3(10) . . ?
O016 W009 O19 171.3(11) . . ?
O00V W009 O19 72.4(8) . . ?
O01A W009 O19 72.1(8) . . ?
O00F W009 O19 83.2(8) . . ?
O00S W009 O19 84.6(8) . . ?
O01H W00A O011 103.1(13) . . ?
O01H W00A O017 101.3(11) . . ?
O011 W00A O017 90.3(10) . . ?
O01H W00A O00I 103.2(11) . . ?
O011 W00A O00I 85.4(9) . . ?
O017 W00A O00I 155.5(10) . . ?
O01H W00A O00L 100.4(13) . . ?
O011 W00A O00L 156.5(10) . . ?
O017 W00A O00L 86.3(10) . . ?
O00I W00A O00L 88.1(8) . . ?
O01H W00A O00P 171.3(12) . . ?
O011 W00A O00P 83.7(8) . . ?
O017 W00A O00P 73.0(8) . . ?
O00I W00A O00P 82.6(8) . . ?
O00L W00A O00P 73.0(9) . . ?
O01I W00B O00S 103.4(14) . . ?
O01I W00B O017 101.2(13) . . ?
O00S W00B O017 87.6(11) . . ?
O01I W00B O00H 103.1(13) . . ?
O00S W00B O00H 86.3(10) . . ?
O017 W00B O00H 155.6(9) . . ?
O01I W00B O014 102.2(14) . . ?
O00S W00B O014 154.4(9) . . ?
O017 W00B O014 87.3(11) . . ?
O00H W00B O014 88.0(11) . . ?
O01I W00B O00P 170.8(10) . . ?
O00S W00B O00P 83.1(8) . . ?
O017 W00B O00P 72.2(8) . . ?
O00H W00B O00P 83.6(8) . . ?
O014 W00B O00P 71.5(8) . . ?
O01E W00C O014 103.0(11) . . ?
O01E W00C O00T 100.3(11) . . ?
O014 W00C O00T 156.4(9) . . ?
O01E W00C O00M 101.0(13) . . ?
O014 W00C O00M 87.6(10) . . ?
O00T W00C O00M 84.5(9) . . ?
O01E W00C O00L 102.7(14) . . ?
O014 W00C O00L 88.3(11) . . ?
O00T W00C O00L 90.1(9) . . ?
O00M W00C O00L 156.3(8) . . ?
O01E W00C O00P 174.5(13) . . ?
O014 W00C O00P 73.3(8) . . ?
O00T W00C O00P 83.7(7) . . ?
O00M W00C O00P 83.1(7) . . ?
O00L W00C O00P 73.3(8) . . ?
O00P P00D O00W 109.1(11) . . ?
O00P P00D O00Z 108.0(11) . . ?
O00W P00D O00Z 110.8(11) . . ?
O00P P00D O19 111.0(11) . . ?
O00W P00D O19 108.8(11) . . ?
O00Z P00D O19 109.1(11) . . ?
W008 O00E W001 154.4(12) . . ?
W002 O00F W009 151.0(11) . . ?
W003 O00G W004 149.4(11) . . ?
W002 O00H W00B 151.2(13) . . ?
W001 O00I W00A 151.9(11) . . ?
W003 O00J W001 126.5(10) . . ?
W002 O00K W005 127.3(10) . . ?
W00C O00L W00A 124.7(11) . . ?
W00C O00M W005 152.2(10) . . ?
W004 O00N W007 152.0(13) . . ?
W004 O00O W002 126.1(11) . . ?
P00D O00P W00C 127.3(11) . . ?
P00D O00P W00B 126.4(11) . . ?
W00C O00P W00B 88.7(6) . . ?
P00D O00P W00A 125.2(11) . . ?
W00C O00P W00A 88.8(6) . . ?
W00B O00P W00A 88.1(6) . . ?
W007 O00Q W003 149.6(11) . . ?
W005 O00R W004 128.6(12) . . ?
W00B O00S W009 150.5(13) . . ?
W00C O00T W006 152.7(13) . . ?
W005 O00U W006 152.2(13) . . ?
W009 O00V W007 125.2(11) . . ?
P00D O00W W001 126.3(11) . . ?
P00D O00W W003 125.6(11) . . ?
W001 O00W W003 89.4(6) . . ?
P00D O00W W006 125.8(10) . . ?
W001 O00W W006 89.1(6) . . ?
W003 O00W W006 88.8(6) . . ?
W008 O00X W007 125.5(12) . . ?
W006 O00Y W001 127.2(11) . . ?
P00D O00Z W005 126.1(10) . . ?
P00D O00Z W002 127.2(11) . . ?
W005 O00Z W002 89.1(6) . . ?
P00D O00Z W004 125.1(10) . . ?
W005 O00Z W004 88.4(6) . . ?
W002 O00Z W004 88.8(6) . . ?
W008 O011 W00A 152.4(12) . . ?
W006 O013 W003 127.4(10) . . ?
W00C O014 W00B 126.3(12) . . ?
W00A O017 W00B 126.7(12) . . ?
W009 O01A W008 127.1(11) . . ?
P00D O19 W007 127.2(10) . . ?
P00D O19 W008 125.6(11) . . ?
W007 O19 W008 88.9(6) . . ?
P00D O19 W009 125.0(11) . . ?
W007 O19 W009 89.5(6) . . ?
W008 O19 W009 88.6(6) . . ?
N24 O1Z C5 108(5) . . ?
N24 O1Z N25 147(5) . . ?
C5 O1Z N25 93(3) . . ?
N24 O1Z N23 114(5) . . ?
C5 O1Z N23 87(3) . . ?
N25 O1Z N23 91(3) . . ?
C1 N1 C3 112(6) . . ?
C2 N2 C3 106(6) . . ?
C4 N4 C5 119(5) . . ?
C4 N5 C1 125(7) . . ?
N1 C1 C2 107(6) . . ?
N1 C1 N5 139(7) . . ?
C2 C1 N5 114(6) . . ?
C1 C2 C5 126(6) . . ?
C1 C2 N2 106(6) . . ?
C5 C2 N2 127(6) . . ?
N1 C3 N2 107(6) . . ?
N5 C4 N4 131(7) . . ?
N5 C4 N3 125(7) . . ?
N4 C4 N3 104(5) . . ?
O1Z C5 C2 132(5) . . ?
O1Z C5 N4 116(4) . . ?
C2 C5 N4 104(4) . . ?
O1Z C5 N24 31(3) . . ?
C2 C5 N24 155(4) . . ?
N4 C5 N24 101(4) . . ?
C11 N11 C13 108(5) . . ?
C11 N11 N25 124(4) . . ?
C13 N11 N25 127(4) . . ?
C13 N12 C12 103(6) . . ?
C14 N14 C11 113(7) . . ?
C14 N15 C15 104(4) . . ?
N11 C11 C12 116(6) . . ?
N11 C11 N14 134(6) . . ?
C12 C11 N14 109(6) . . ?
C15 C12 C11 153(8) . . ?
C15 C12 N12 104(6) . . ?
C11 C12 N12 99(6) . . ?
N12 C13 N11 112(6) . . ?
N14 C14 N15 141(7) . . ?
N14 C14 N13 128(7) . . ?
N15 C14 N13 90(4) . . ?
O11 C15 C12 163(8) . . ?
O11 C15 N15 99(5) . . ?
C12 C15 N15 96(5) . . ?
C21 N21 C23 119(7) . . ?
C23 N22 C22 100(6) . . ?
O1Z N24 C24 115(7) . . ?
O1Z N24 C5 41(4) . . ?
C24 N24 C5 110(5) . . ?
C21 N25 N11 105(4) . . ?
C21 N25 O1Z 96(4) . . ?
N11 N25 O1Z 124(3) . . ?
N21 C21 C22 100(6) . . ?
N21 C21 N25 135(7) . . ?
C22 C21 N25 123(7) . . ?
N22 C23 N21 116(7) . . ?
C24 C22 C21 125(7) . . ?
C24 C22 N22 130(7) . . ?
C21 C22 N22 105(6) . . ?
O21 C24 C22 135(8) . . ?
O21 C24 N24 119(7) . . ?
C22 C24 N24 105(7) . . ?
N2A C1A N1A 97(3) . . ?
N2A C1A C2A 33.3(6) . . ?
N1A C1A C2A 63(3) . . ?
C2A C2A N2A 112(5) 3_657 . ?
C2A C2A C3A 150(6) 3_657 . ?
N2A C2A C3A 98(4) . . ?
C2A C2A C1A 145(5) 3_657 . ?
N2A C2A C1A 33.3(6) . . ?
C3A C2A C1A 65(4) . . ?
N4A C3A C2A 96(5) 3_657 . ?
N4A C3A N1A 144(8) 3_657 . ?
C2A C3A N1A 120(7) . . ?
N3A C4A N2A 122(3) . . ?
N3A C4A N4A 123(3) . . ?
N2A C4A N4A 115(5) . . ?
C3B N1B C1B 117(4) . . ?
C2B N2B C3B 102(3) . . ?
C2B N2B C4B 117(5) . 3_756 ?
C3B N2B C4B 141(4) . 3_756 ?
C2B N2B C1B 34.5(19) . . ?
C3B N2B C1B 68(2) . . ?
C4B N2B C1B 152(4) 3_756 . ?
C1B N3B C4B 144(7) . . ?
N3B C1B C2B 93(5) . . ?
N3B C1B N1B 158(6) . . ?
C2B C1B N1B 105(3) . . ?
N3B C1B N2B 127(5) . . ?
C2B C1B N2B 33.9(8) . . ?
N1B C1B N2B 71(3) . . ?
N3B C1B C3B 166(5) . . ?
C2B C1B C3B 74.5(16) . . ?
N1B C1B C3B 31(2) . . ?
N2B C1B C3B 40.5(18) . . ?
N2B C2B C1B 112(3) . . ?
N2B C2B C2B 103(5) . 3_756 ?
C1B C2B C2B 146(4) . 3_756 ?
N2B C2B C4B 29(3) . 3_756 ?
C1B C2B C4B 141(3) . 3_756 ?
C2B C2B C4B 73(4) 3_756 3_756 ?
N2B C2B C3B 42(2) . . ?
C1B C2B C3B 70(2) . . ?
C2B C2B C3B 144(4) 3_756 . ?
C4B C2B C3B 71(2) 3_756 . ?
N1B C3B N2B 103(2) . . ?
N1B C3B C1B 32(2) . . ?
N2B C3B C1B 71.9(13) . . ?
N1B C3B C2B 67(2) . . ?
N2B C3B C2B 36.0(5) . . ?
C1B C3B C2B 35.9(13) . . ?
N3B C4B N4B 128(6) . . ?
N3B C4B N2B 114(5) . 3_756 ?
N4B C4B N2B 117(5) . 3_756 ?
N3B C4B C2B 81(4) . 3_756 ?
N4B C4B C2B 151(4) . 3_756 ?
N2B C4B C2B 33(2) 3_756 3_756 ?
C3A N1A C1A 111(6) . . ?
C1A N2A C2A 113.4(11) . . ?
C1A N2A C4A 138(5) . . ?
C2A N2A C4A 108(4) . . ?
C3A N4A C4A 138(6) 3_657 . ?

_refine_diff_density_max         4.306
_refine_diff_density_min         -4.829
_refine_diff_density_rms         0.521

####################################################################### 
# 
# 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_Cyt_PW_20240717_0m_aP3
_database_code_depnum_ccdc_archive 'CCDC 2530304'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H14 N3 O41.33 P0.83 W10'
_chemical_formula_weight         2689.87

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_H-M_alt        'P 3'
_space_group_name_Hall           'P 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.
;

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

_cell_length_a                   25.309(3)
_cell_length_b                   25.309(3)
_cell_length_c                   15.307(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8491(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9561
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.38

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measuerd'
_exptl_crystal_density_diffrn    3.156
_exptl_crystal_F_000             7033
_exptl_transmission_factor_min   0.070
_exptl_transmission_factor_max   0.293
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    20.340
_shelx_estimated_absorpt_T_min   0.070
_shelx_estimated_absorpt_T_max   0.293
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_T_max  0.293
_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       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23227
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.788
_diffrn_reflns_theta_max         22.905
_diffrn_reflns_theta_full        22.905
_diffrn_measured_fraction_theta_max 0.817
_diffrn_measured_fraction_theta_full 0.818
_diffrn_reflns_Laue_measured_fraction_max 0.817
_diffrn_reflns_Laue_measured_fraction_full 0.818
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.732
_reflns_number_total             11438
_reflns_number_gt                9297
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_max     0.646
_reflns_Friedel_fraction_full    0.646

_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0560P)²+362.6633P] 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_abs_structure_details 
;
 Flack x determined using 3614 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(12)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         11438
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     365
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1183
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_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 0.57710(10) 0.28997(10) 0.78065(15) 0.0308(6) Uani 1 1 d . . . . .
W2 W 0.38017(10) 0.61625(10) 0.16036(15) 0.0301(6) Uani 1 1 d . . . . .
W3 W 0.61979(10) 0.38376(10) 1.16032(15) 0.0297(6) Uani 1 1 d . . . . .
W4 W 0.42284(10) 0.71000(10) -0.21949(15) 0.0317(6) Uani 1 1 d . . . . .
W5 W 0.52492(11) 0.19473(11) 0.97843(16) 0.0354(6) Uani 1 1 d . . . . .
W6 W 0.53193(11) 0.34348(11) 0.97580(16) 0.0361(6) Uani 1 1 d . . . . .
W7 W 0.46805(11) 0.65660(12) -0.02400(16) 0.0364(7) Uani 1 1 d . . . . .
W8 W 0.61098(11) 0.07879(11) 0.35675(16) 0.0378(7) Uani 1 1 d . . . . .
W9 W 0.60919(12) 0.08510(11) 0.68498(17) 0.0385(7) Uani 1 1 d . . . . .
W10 W 0.47501(11) 0.80517(11) -0.02141(16) 0.0366(7) Uani 1 1 d . . . . .
W11 W 0.46523(12) 0.07734(11) 0.35713(17) 0.0392(7) Uani 1 1 d . . . . .
W12 W 0.38919(11) -0.07880(11) 0.35675(17) 0.0382(7) Uani 1 1 d . . . . .
W13 W 0.42043(12) -0.16239(11) 0.52752(17) 0.0384(7) Uani 1 1 d . . . . .
W14 W 0.39092(12) -0.08507(11) 0.68504(17) 0.0389(7) Uani 1 1 d . . . . .
W15 W 0.53482(12) -0.07738(11) 0.35717(17) 0.0394(7) Uani 1 1 d . . . . .
W16 W 0.47349(12) 0.08357(11) 0.68508(17) 0.0397(7) Uani 1 1 d . . . . .
W17 W 0.52659(12) -0.08358(11) 0.68497(17) 0.0400(7) Uani 1 1 d . . . . .
W18 W 0.64113(11) 0.00199(11) 0.51481(18) 0.0397(7) Uani 1 1 d . . . . .
W19 W 0.57956(12) 0.16227(11) 0.52752(17) 0.0382(7) Uani 1 1 d . . . . .
W20 W 0.35895(11) -0.00188(11) 0.51489(18) 0.0400(7) Uani 1 1 d . . . . .
P2 P 0.666667 0.333333 0.9761(13) 0.004 Uiso 1 3 d S U P . .
P3 P 0.333333 0.666667 -0.0233(13) 0.004 Uiso 1 3 d S U P . .
P1 P 0.4998(6) -0.0004(6) 0.5194(8) 0.004 Uiso 1 1 d . U . . .
O4 O 0.5812(15) 0.0018(15) 0.304(2) 0.032(9) Uani 1 1 d . U . . .
O5 O 0.4184(17) -0.0016(15) 0.306(2) 0.040(10) Uani 1 1 d . . . . .
O13A O 0.6313(14) 0.2683(14) 1.005(2) 0.025(8) Uani 1 1 d . U . . .
O2B O 0.3682(15) 0.7316(15) 0.006(2) 0.031(8) Uani 1 1 d . U . . .
O6 O 0.6043(16) -0.0595(17) 0.427(2) 0.038(9) Uani 1 1 d . U . . .
O7 O 0.4511(14) -0.0007(14) 0.467(2) 0.027(8) Uani 1 1 d . U . . .
O3B O 0.4866(14) 0.7394(14) 0.005(2) 0.023(8) Uani 1 1 d . U . . .
O1A O 0.5512(15) 0.3277(15) 0.860(2) 0.030(8) Uani 1 1 d . U . . .
O8 O 0.3715(16) -0.1558(14) 0.615(2) 0.036(10) Uani 1 1 d . . . . .
O9 O 0.3973(16) 0.0605(16) 0.428(2) 0.041(10) Uani 1 1 d . . . . .
O2A O 0.5144(16) 0.2616(18) 1.003(2) 0.037(10) Uani 1 1 d . . . . .
O4B O 0.3952(14) 0.5997(14) 0.261(2) 0.026(8) Uani 1 1 d . U . . .
O5B O 0.4489(14) 0.6714(14) -0.139(2) 0.026(8) Uani 1 1 d . U . . .
O10 O 0.6593(15) 0.1266(18) 0.279(3) 0.046(11) Uani 1 1 d . . . . .
O6B O 0.4530(17) 0.7727(15) -0.137(2) 0.034(9) Uani 1 1 d . . . . .
O11 O 0.3350(17) -0.0630(15) 0.425(2) 0.038(10) Uani 1 1 d . . . . .
O12 O 0.5231(16) 0.1550(15) 0.617(3) 0.042(10) Uani 1 1 d . . . . .
O13 O 0.5275(16) 0.0575(17) 0.580(2) 0.043(10) Uani 1 1 d . U . . .
O3A O 0.6028(15) 0.3984(15) 1.258(2) 0.034(9) Uani 1 1 d . U . . .
O4A O 0.5198(18) 0.2623(18) 0.709(3) 0.050(12) Uani 1 1 d . . . . .
O14 O 0.4757(17) -0.1534(16) 0.617(2) 0.040(9) Uani 1 1 d . U . . .
O15 O 0.5878(16) -0.0573(15) 0.596(2) 0.039(10) Uani 1 1 d . . . . .
O5A O 0.5466(16) 0.2257(15) 0.862(2) 0.035(9) Uani 1 1 d . . . . .
O16 O 0.5365(15) 0.0714(16) 0.331(2) 0.035(9) Uani 1 1 d . U . . .
O6A O 0.6308(16) 0.2646(16) 0.741(2) 0.039(9) Uani 1 1 d . U . . .
O17 O 0.3846(15) -0.1330(15) 0.449(2) 0.033(9) Uani 1 1 d . . . . .
O18 O 0.3850(16) -0.2356(14) 0.505(2) 0.033(10) Uani 1 1 d . . . . .
O19 O 0.4631(15) -0.0713(16) 0.331(2) 0.035(9) Uani 1 1 d . U . . .
O20 O 0.6450(16) 0.0609(16) 0.595(2) 0.033(9) Uani 1 1 d . U . . .
O7B O 0.4528(17) 0.6404(17) 0.097(2) 0.041(10) Uani 1 1 d . U . . .
O7A O 0.4546(19) 0.1369(19) 0.970(3) 0.053(12) Uani 1 1 d . . . . .
O21 O 0.7066(18) 0.0032(18) 0.537(2) 0.046(11) Uani 1 1 d . U . . .
O22 O 0.6289(17) 0.1558(16) 0.616(2) 0.044(11) Uani 1 1 d . . . . .
O23 O 0.6658(17) 0.0638(17) 0.428(2) 0.042(10) Uani 1 1 d . . . . .
O24 O 0.3433(18) -0.1259(15) 0.279(3) 0.047(11) Uani 1 1 d . . . . .
O25 O 0.5493(16) 0.0015(15) 0.464(2) 0.039(10) Uani 1 1 d . . . . .
O26 O 0.4871(17) -0.1308(15) 0.450(3) 0.045(11) Uani 1 1 d . . . . .
O8B O 0.3649(15) 0.6307(15) -0.260(2) 0.033(9) Uani 1 1 d . U . . .
O27 O 0.3551(16) -0.0609(16) 0.595(2) 0.034(9) Uani 1 1 d . U . . .
O28 O 0.6147(16) 0.1340(16) 0.447(2) 0.037(10) Uani 1 1 d . . . . .
O48 O 0.5123(16) 0.1316(15) 0.447(3) 0.044(10) Uani 1 1 d . . . . .
O8A O 0.5825(18) 0.4284(18) 0.960(2) 0.045(11) Uani 1 1 d . . . . .
O29 O 0.5468(16) 0.0951(17) 0.739(2) 0.041(9) Uani 1 1 d . U . . .
O9A O 0.7016(17) 0.3985(19) 1.174(2) 0.051(11) Uani 1 1 d . . . . .
O10A O 0.5462(17) 0.3598(17) 1.095(2) 0.041(10) Uani 1 1 d . . . . .
O9B O 0.4302(17) 0.8456(16) -0.037(2) 0.050(11) Uani 1 1 d . . . . .
O30 O 0.2945(19) -0.0030(18) 0.537(3) 0.052(12) Uani 1 1 d . . . . .
O31 O 0.667(2) 0.1149(19) 0.761(3) 0.056(12) Uani 1 1 d . . . . .
O32 O 0.4129(17) 0.0589(17) 0.597(2) 0.043(10) Uani 1 1 d . . . . .
O33 O 0.4550(16) -0.0954(16) 0.738(2) 0.039(9) Uani 1 1 d . U . . .
O34 O 0.4752(17) -0.0552(17) 0.580(3) 0.048(10) Uani 1 1 d . U . . .
O35 O 0.6155(17) 0.2363(16) 0.503(3) 0.039(10) Uani 1 1 d . . . . .
O11A O 0.5390(16) 0.1924(14) 1.095(2) 0.030(9) Uani 1 1 d . . . . .
O36 O 0.5375(18) -0.1231(17) 0.278(3) 0.057(13) Uani 1 1 d . . . . .
O12A O 0.666667 0.333333 0.872(3) 0.0130(19) Uani 1 3 d S TU P . .
O37 O 0.5656(17) -0.0015(16) 0.714(3) 0.053(13) Uani 1 1 d . . . . .
O10B O 0.5363(18) 0.6635(19) -0.034(3) 0.054(11) Uani 1 1 d . . . . .
O11B O 0.4618(16) 0.8091(16) 0.097(2) 0.038(9) Uani 1 1 d . U . . .
O38 O 0.5536(19) -0.1100(19) 0.759(3) 0.058(12) Uani 1 1 d . U . . .
O12B O 0.4002(18) 0.6987(17) 0.173(2) 0.042(10) Uani 1 1 d . . . . .
O39 O 0.4352(19) 0.0011(17) 0.715(3) 0.061(13) Uani 1 1 d . . . . .
O40 O 0.446(2) 0.110(2) 0.763(3) 0.060(12) Uani 1 1 d . U . . .
O13B O 0.333333 0.666667 -0.125(4) 0.024(14) Uani 1 3 d S T P . .
O21B O 0.4821(19) 0.7370(19) -0.287(3) 0.054(11) Uani 1 1 d . U . . .
O22B O 0.5445(19) 0.8610(18) -0.029(3) 0.058(12) Uani 1 1 d . . . . .
O21A O 0.462(2) 0.334(2) 0.965(3) 0.064(13) Uani 1 1 d . . . . .
O1 O 0.4638(18) 0.1251(17) 0.280(3) 0.059(13) Uani 1 1 d . . . . .
C209 C 0.492(3) 0.247(2) 0.509(3) 0.034(13) Uani 1 1 d D U . . .
H209 H 0.527736 0.260810 0.540772 0.041 Uiso 1 1 calc R U . . .
C109 C 0.510(2) 0.752(2) -0.494(3) 0.029(13) Uani 1 1 d D U . . .
H109 H 0.472933 0.735614 -0.463528 0.035 Uiso 1 1 calc R U . . .
O301 O 0.3340(18) -0.1139(17) 0.761(3) 0.052(12) Uani 1 1 d . . . . .
N101 N 0.616(3) 0.792(3) -0.487(5) 0.089(18) Uani 1 1 d . U . . .
N203 N 0.386(4) 0.210(4) 0.516(5) 0.099(19) Uani 1 1 d . U . . .
O205 O 0.348(2) 0.215(3) 0.655(4) 0.091(17) Uani 1 1 d . . . . .
O105 O 0.649(3) 0.786(2) -0.345(4) 0.095(18) Uani 1 1 d . . . . .
C108 C 0.566(3) 0.777(3) -0.457(4) 0.044(14) Uani 1 1 d . U . . .
H10C H 0.566440 0.784441 -0.396856 0.052 Uiso 1 1 calc R U . . .
O204 O 0.324(3) 0.181(2) 0.392(4) 0.091(16) Uani 1 1 d . U . . .
N102 N 0.475(2) 0.738(2) -0.646(3) 0.053(14) Uani 1 1 d . U . . .
N202 N 0.532(2) 0.265(2) 0.353(3) 0.054(14) Uani 1 1 d D U . . .
O104 O 0.678(3) 0.821(3) -0.609(5) 0.12(3) Uani 1 1 d . . . . .
C107 C 0.669(3) 0.810(3) -0.435(5) 0.059(16) Uani 1 1 d . U . . .
H10D H 0.691451 0.790913 -0.459060 0.071 Uiso 1 1 calc R U . . .
O103 O 0.776(2) 0.899(3) -0.421(5) 0.13(2) Uani 1 1 d . . . . .
C208 C 0.437(3) 0.226(3) 0.544(4) 0.049(15) Uani 1 1 d . U . . .
H208 H 0.437380 0.223109 0.604255 0.058 Uiso 1 1 calc R U . . .
N103 N 0.571(3) 0.779(3) -0.625(4) 0.090(18) Uani 1 1 d . U . . .
C106 C 0.623(4) 0.800(4) -0.574(6) 0.077(19) Uani 1 1 d . U . . .
O102 O 0.622(3) 0.774(3) -0.153(5) 0.13(2) Uani 1 1 d . U . . .
N201 N 0.420(2) 0.216(3) 0.381(5) 0.104(19) Uani 1 1 d D U . . .
C105 C 0.517(3) 0.757(3) -0.594(3) 0.066(17) Uani 1 1 d D U . . .
C207 C 0.486(2) 0.246(3) 0.409(3) 0.066(17) Uani 1 1 d D U . . .
O203 O 0.223(2) 0.102(3) 0.579(5) 0.14(3) Uani 1 1 d . . . . .
H20D H 0.198686 0.065604 0.588194 0.203 Uiso 1 1 calc R U . . .
C206 C 0.374(2) 0.199(3) 0.436(6) 0.074(18) Uani 1 1 d D U . . .
O201 O 0.378(3) 0.224(3) 0.846(5) 0.14(2) Uani 1 1 d . U . . .
C205 C 0.336(4) 0.193(3) 0.568(6) 0.078(19) Uani 1 1 d . U . . .
H20E H 0.311215 0.207784 0.539723 0.093 Uiso 1 1 calc R U . . .
C104 C 0.693(4) 0.891(4) -0.342(6) 0.10(2) Uani 1 1 d . U . . .
H10G H 0.656693 0.893138 -0.353884 0.121 Uiso 1 1 calc R U . . .
C204 C 0.328(4) 0.165(4) 0.718(6) 0.09(2) Uani 1 1 d . U . . .
H20F H 0.288975 0.158207 0.742169 0.108 Uiso 1 1 calc R U . . .
O202 O 0.264(3) 0.053(3) 0.716(4) 0.12(2) Uani 1 1 d . U . . .
C103 C 0.630(4) 0.821(4) -0.210(6) 0.10(2) Uani 1 1 d . U . . .
H10H H 0.643764 0.858102 -0.176254 0.122 Uiso 1 1 calc R U . . .
H10I H 0.591214 0.810548 -0.235931 0.122 Uiso 1 1 calc R U . . .
C203 C 0.369(3) 0.182(3) 0.789(5) 0.072(18) Uani 1 1 d . U . . .
H20A H 0.357702 0.144878 0.821733 0.086 Uiso 1 1 calc R U . . .
H20B H 0.409062 0.193983 0.763416 0.086 Uiso 1 1 calc R U . . .
C102 C 0.674(4) 0.833(4) -0.280(5) 0.08(2) Uani 1 1 d . U . . .
H10J H 0.710873 0.835611 -0.254524 0.100 Uiso 1 1 calc R U . . .
C101 C 0.719(4) 0.886(4) -0.424(6) 0.10(2) Uani 1 1 d . U . . .
H10K H 0.712638 0.909777 -0.470015 0.117 Uiso 1 1 calc R U . . .
C202 C 0.286(4) 0.112(4) 0.589(6) 0.09(2) Uani 1 1 d . U . . .
H20I H 0.292818 0.087841 0.545169 0.103 Uiso 1 1 calc R U . . .
O101 O 0.736(3) 0.945(4) -0.284(5) 0.15(2) Uani 1 1 d . U . . .
C201 C 0.313(4) 0.111(4) 0.666(6) 0.11(2) Uani 1 1 d . U . . .
H20J H 0.349858 0.108352 0.655061 0.131 Uiso 1 1 calc R U . . .
O1X O 0.445(3) 0.222(3) 1.194(5) 0.14(2) Uani 1 1 d . U . . .
O2X O 0.552(3) 0.775(3) 0.187(4) 0.12(2) Uani 1 1 d . U . . .
O3X O 0.333333 -0.333333 0.370(7) 0.102(4) Uani 1 3 d S TU 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 O4A 1.67(4) . ?
W1 O1A 1.85(3) . ?
W1 O6A 1.87(3) . ?
W1 O5A 1.88(3) . ?
W1 O6A 1.89(3) 3_665 ?
W1 O12A 2.41(3) . ?
W2 O4B 1.69(3) . ?
W2 O7B 1.89(4) . ?
W2 O12B 1.89(4) . ?
W2 O12B 1.90(3) 3_565 ?
W2 O11B 1.97(4) 3_565 ?
W2 O2B 2.46(3) 3_565 ?
W3 O3A 1.65(3) . ?
W3 O9A 1.87(4) 2_655 ?
W3 O9A 1.92(4) . ?
W3 O10A 1.93(4) . ?
W3 O11A 1.97(4) 3_665 ?
W3 O13A 2.48(3) 3_665 ?
W4 O21B 1.66(4) . ?
W4 O8B 1.85(3) 2_665 ?
W4 O6B 1.87(3) . ?
W4 O5B 1.88(3) . ?
W4 O8B 1.90(3) . ?
W4 O13B 2.43(4) . ?
W5 O7A 1.65(4) . ?
W5 O11A 1.82(4) . ?
W5 O2A 1.88(4) . ?
W5 O5A 1.91(3) . ?
W5 O8A 1.94(4) 2_655 ?
W5 O13A 2.42(3) . ?
W6 O21A 1.66(4) . ?
W6 O10A 1.86(4) . ?
W6 O8A 1.89(4) . ?
W6 O1A 1.94(3) . ?
W6 O2A 1.93(4) . ?
W6 O13A 2.45(3) 3_665 ?
W7 O10B 1.65(4) . ?
W7 O7B 1.89(4) . ?
W7 O5B 1.91(3) . ?
W7 O9B 1.93(4) 3_565 ?
W7 O3B 1.96(3) . ?
W7 O2B 2.44(3) 3_565 ?
W8 O10 1.70(4) . ?
W8 O16 1.84(3) . ?
W8 O4 1.89(3) . ?
W8 O28 1.93(3) . ?
W8 O23 1.94(4) . ?
W8 O25 2.43(3) . ?
W9 O31 1.71(4) . ?
W9 O20 1.91(3) . ?
W9 O29 1.91(4) . ?
W9 O22 1.92(4) . ?
W9 O37 1.95(4) . ?
W9 O13 2.43(4) . ?
W10 O22B 1.62(4) . ?
W10 O11B 1.85(4) . ?
W10 O3B 1.87(3) . ?
W10 O9B 1.88(4) . ?
W10 O6B 1.91(3) . ?
W10 O2B 2.43(3) . ?
W11 O1 1.70(4) . ?
W11 O48 1.89(4) . ?
W11 O9 1.89(4) . ?
W11 O5 1.91(3) . ?
W11 O16 1.93(3) . ?
W11 O7 2.47(3) . ?
W12 O24 1.68(4) . ?
W12 O19 1.83(3) . ?
W12 O5 1.87(3) . ?
W12 O11 1.91(4) . ?
W12 O17 1.93(3) . ?
W12 O7 2.47(3) . ?
W13 O18 1.64(3) . ?
W13 O17 1.87(3) . ?
W13 O26 1.88(4) . ?
W13 O14 1.89(4) . ?
W13 O8 1.89(4) . ?
W13 O34 2.48(4) . ?
W14 O301 1.70(4) . ?
W14 O27 1.91(3) . ?
W14 O8 1.93(3) . ?
W14 O39 1.94(4) . ?
W14 O33 1.94(4) . ?
W14 O34 2.47(4) . ?
W15 O36 1.70(4) . ?
W15 O6 1.90(4) . ?
W15 O26 1.92(4) . ?
W15 O4 1.93(3) . ?
W15 O19 1.94(3) . ?
W15 O25 2.46(3) . ?
W16 O40 1.67(4) . ?
W16 O39 1.86(4) . ?
W16 O32 1.89(4) . ?
W16 O12 1.91(4) . ?
W16 O29 1.92(4) . ?
W16 O13 2.41(4) . ?
W17 O38 1.63(4) . ?
W17 O37 1.85(3) . ?
W17 O33 1.87(4) . ?
W17 O14 1.90(4) . ?
W17 O15 1.91(4) . ?
W17 O34 2.39(4) . ?
W18 O21 1.68(4) . ?
W18 O15 1.89(3) . ?
W18 O20 1.89(3) . ?
W18 O6 1.91(4) . ?
W18 O23 1.91(3) . ?
W18 O25 2.45(4) . ?
W19 O35 1.67(3) . ?
W19 O28 1.86(3) . ?
W19 O22 1.90(4) . ?
W19 O48 1.92(4) . ?
W19 O12 1.92(4) . ?
W19 O13 2.43(4) . ?
W20 O30 1.65(4) . ?
W20 O27 1.89(3) . ?
W20 O9 1.92(4) . ?
W20 O32 1.93(3) . ?
W20 O11 1.93(3) . ?
W20 O7 2.43(3) . ?
P2 O13A 1.49(3) . ?
P2 O13A 1.49(3) 2_655 ?
P2 O13A 1.49(3) 3_665 ?
P2 O12A 1.59(5) . ?
P3 O2B 1.49(3) 2_665 ?
P3 O2B 1.49(3) 3_565 ?
P3 O2B 1.49(3) . ?
P3 O13B 1.56(6) . ?
P1 O7 1.47(3) . ?
P1 O25 1.50(4) . ?
P1 O34 1.52(4) . ?
P1 O13 1.57(4) . ?
C209 C208 1.32(8) . ?
C209 C207 1.543(15) . ?
C109 C108 1.36(7) . ?
C109 C105 1.543(15) . ?
N101 C108 1.22(8) . ?
N101 C106 1.34(9) . ?
N101 C107 1.43(9) . ?
N203 C208 1.21(9) . ?
N203 C206 1.27(9) . ?
N203 C205 1.37(10) . ?
O205 C205 1.42(9) . ?
O205 C204 1.47(9) . ?
O105 C102 1.44(9) . ?
O105 C107 1.48(8) . ?
O204 C206 1.30(7) . ?
N102 C105 1.21(7) . ?
N202 C207 1.31(6) . ?
O104 C106 1.33(9) . ?
C107 C101 1.71(10) . ?
O103 C101 1.33(9) . ?
N103 C105 1.28(8) . ?
N103 C106 1.41(9) . ?
O102 C103 1.41(9) . ?
N201 C206 1.31(7) . ?
N201 C207 1.53(7) . ?
O203 C202 1.47(9) . ?
O201 C203 1.30(9) . ?
C205 C202 1.82(10) . ?
C104 C101 1.45(11) . ?
C104 O101 1.53(10) . ?
C104 C102 1.59(11) . ?
C204 C201 1.45(12) . ?
C204 C203 1.43(10) . ?
O202 C201 1.57(10) . ?
C103 C102 1.46(11) . ?
C202 C201 1.37(11) . ?

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
O4A W1 O1A 100.8(18) . . ?
O4A W1 O6A 105.7(18) . . ?
O1A W1 O6A 153.5(15) . . ?
O4A W1 O5A 100.1(18) . . ?
O1A W1 O5A 85.2(15) . . ?
O6A W1 O5A 88.5(15) . . ?
O4A W1 O6A 105.8(18) . 3_665 ?
O1A W1 O6A 86.6(15) . 3_665 ?
O6A W1 O6A 88(2) . 3_665 ?
O5A W1 O6A 153.8(15) . 3_665 ?
O4A W1 O12A 174.4(18) . . ?
O1A W1 O12A 83.2(12) . . ?
O6A W1 O12A 70.5(13) . . ?
O5A W1 O12A 84.1(13) . . ?
O6A W1 O12A 70.3(13) 3_665 . ?
O4B W2 O7B 104.2(16) . . ?
O4B W2 O12B 102.1(15) . . ?
O7B W2 O12B 90.9(16) . . ?
O4B W2 O12B 101.9(14) . 3_565 ?
O7B W2 O12B 153.9(15) . 3_565 ?
O12B W2 O12B 84(2) . 3_565 ?
O4B W2 O11B 103.6(15) . 3_565 ?
O7B W2 O11B 85.8(15) . 3_565 ?
O12B W2 O11B 154.2(14) . 3_565 ?
O12B W2 O11B 87.9(16) 3_565 3_565 ?
O4B W2 O2B 172.5(13) . 3_565 ?
O7B W2 O2B 71.0(14) . 3_565 ?
O12B W2 O2B 84.0(13) . 3_565 ?
O12B W2 O2B 83.0(13) 3_565 3_565 ?
O11B W2 O2B 70.7(13) 3_565 3_565 ?
O3A W3 O9A 101.0(16) . 2_655 ?
O3A W3 O9A 103.3(16) . . ?
O9A W3 O9A 82(3) 2_655 . ?
O3A W3 O10A 103.0(15) . . ?
O9A W3 O10A 92.5(17) 2_655 . ?
O9A W3 O10A 153.7(14) . . ?
O3A W3 O11A 105.7(15) . 3_665 ?
O9A W3 O11A 153.0(14) 2_655 3_665 ?
O9A W3 O11A 88.6(16) . 3_665 ?
O10A W3 O11A 85.3(14) . 3_665 ?
O3A W3 O13A 171.8(14) . 3_665 ?
O9A W3 O13A 84.8(14) 2_655 3_665 ?
O9A W3 O13A 83.2(13) . 3_665 ?
O10A W3 O13A 70.7(12) . 3_665 ?
O11A W3 O13A 69.1(12) 3_665 3_665 ?
O21B W4 O8B 108.5(18) . 2_665 ?
O21B W4 O6B 99.9(18) . . ?
O8B W4 O6B 90.0(15) 2_665 . ?
O21B W4 O5B 98.2(17) . . ?
O8B W4 O5B 153.3(14) 2_665 . ?
O6B W4 O5B 84.1(14) . . ?
O21B W4 O8B 107.1(18) . . ?
O8B W4 O8B 86(2) 2_665 . ?
O6B W4 O8B 152.5(15) . . ?
O5B W4 O8B 87.1(14) . . ?
O21B W4 O13B 177.3(18) . . ?
O8B W4 O13B 71.0(13) 2_665 . ?
O6B W4 O13B 82.8(14) . . ?
O5B W4 O13B 82.4(13) . . ?
O8B W4 O13B 70.3(13) . . ?
O7A W5 O11A 100.9(17) . . ?
O7A W5 O2A 103.7(18) . . ?
O11A W5 O2A 87.4(14) . . ?
O7A W5 O5A 104.6(17) . . ?
O11A W5 O5A 154.5(15) . . ?
O2A W5 O5A 87.4(15) . . ?
O7A W5 O8A 101.1(17) . 2_655 ?
O11A W5 O8A 86.8(15) . 2_655 ?
O2A W5 O8A 155.1(15) . 2_655 ?
O5A W5 O8A 87.5(15) . 2_655 ?
O7A W5 O13A 170.6(15) . . ?
O11A W5 O13A 72.6(13) . . ?
O2A W5 O13A 83.0(13) . . ?
O5A W5 O13A 82.0(13) . . ?
O8A W5 O13A 72.2(13) 2_655 . ?
O21A W6 O10A 101.6(19) . . ?
O21A W6 O8A 102.8(19) . . ?
O10A W6 O8A 85.8(16) . . ?
O21A W6 O1A 103.7(18) . . ?
O10A W6 O1A 154.5(14) . . ?
O8A W6 O1A 91.2(15) . . ?
O21A W6 O2A 101.7(19) . . ?
O10A W6 O2A 86.9(15) . . ?
O8A W6 O2A 155.4(15) . . ?
O1A W6 O2A 85.4(14) . . ?
O21A W6 O13A 172.4(17) . 3_665 ?
O10A W6 O13A 72.5(13) . 3_665 ?
O8A W6 O13A 72.3(13) . 3_665 ?
O1A W6 O13A 82.4(12) . 3_665 ?
O2A W6 O13A 83.0(13) . 3_665 ?
O10B W7 O7B 101.5(18) . . ?
O10B W7 O5B 104.5(17) . . ?
O7B W7 O5B 154.0(14) . . ?
O10B W7 O9B 101.7(18) . 3_565 ?
O7B W7 O9B 84.6(16) . 3_565 ?
O5B W7 O9B 91.6(15) . 3_565 ?
O10B W7 O3B 103.2(17) . . ?
O7B W7 O3B 85.5(15) . . ?
O5B W7 O3B 87.2(13) . . ?
O9B W7 O3B 154.6(15) 3_565 . ?
O10B W7 O2B 170.3(17) . 3_565 ?
O7B W7 O2B 71.4(14) . 3_565 ?
O5B W7 O2B 83.0(12) . 3_565 ?
O9B W7 O2B 71.6(14) 3_565 3_565 ?
O3B W7 O2B 83.1(12) . 3_565 ?
O10 W8 O16 105.0(17) . . ?
O10 W8 O4 102.0(17) . . ?
O16 W8 O4 86.7(15) . . ?
O10 W8 O28 103.2(17) . . ?
O16 W8 O28 84.5(15) . . ?
O4 W8 O28 154.7(15) . . ?
O10 W8 O23 101.5(16) . . ?
O16 W8 O23 153.4(15) . . ?
O4 W8 O23 89.6(15) . . ?
O28 W8 O23 87.7(15) . . ?
O10 W8 O25 171.4(15) . . ?
O16 W8 O25 81.3(14) . . ?
O4 W8 O25 72.2(13) . . ?
O28 W8 O25 83.1(14) . . ?
O23 W8 O25 72.5(14) . . ?
O31 W9 O20 101.4(17) . . ?
O31 W9 O29 102.9(18) . . ?
O20 W9 O29 155.7(15) . . ?
O31 W9 O22 101.3(18) . . ?
O20 W9 O22 87.4(16) . . ?
O29 W9 O22 87.8(16) . . ?
O31 W9 O37 103(2) . . ?
O20 W9 O37 84.1(15) . . ?
O29 W9 O37 90.6(15) . . ?
O22 W9 O37 155.8(17) . . ?
O31 W9 O13 171.1(16) . . ?
O20 W9 O13 84.3(13) . . ?
O29 W9 O13 71.7(14) . . ?
O22 W9 O13 71.9(13) . . ?
O37 W9 O13 84.7(16) . . ?
O22B W10 O11B 100.0(19) . . ?
O22B W10 O3B 101.9(18) . . ?
O11B W10 O3B 86.9(15) . . ?
O22B W10 O9B 101.7(18) . . ?
O11B W10 O9B 85.7(16) . . ?
O3B W10 O9B 156.1(14) . . ?
O22B W10 O6B 105.2(19) . . ?
O11B W10 O6B 154.9(15) . . ?
O3B W10 O6B 87.8(14) . . ?
O9B W10 O6B 89.4(16) . . ?
O22B W10 O2B 171.0(16) . . ?
O11B W10 O2B 73.1(14) . . ?
O3B W10 O2B 83.6(13) . . ?
O9B W10 O2B 72.4(13) . . ?
O6B W10 O2B 81.9(14) . . ?
O1 W11 O48 102.7(18) . . ?
O1 W11 O9 102.5(18) . . ?
O48 W11 O9 85.4(15) . . ?
O1 W11 O5 103.7(19) . . ?
O48 W11 O5 153.6(16) . . ?
O9 W11 O5 88.8(15) . . ?
O1 W11 O16 105.4(18) . . ?
O48 W11 O16 86.1(15) . . ?
O9 W11 O16 152.0(14) . . ?
O5 W11 O16 87.0(15) . . ?
O1 W11 O7 171.7(15) . . ?
O48 W11 O7 82.8(13) . . ?
O9 W11 O7 71.4(13) . . ?
O5 W11 O7 71.0(14) . . ?
O16 W11 O7 81.1(13) . . ?
O24 W12 O19 103.3(18) . . ?
O24 W12 O5 102.6(17) . . ?
O19 W12 O5 87.3(16) . . ?
O24 W12 O11 102.7(18) . . ?
O19 W12 O11 154.0(15) . . ?
O5 W12 O11 87.6(14) . . ?
O24 W12 O17 104.0(16) . . ?
O19 W12 O17 85.7(15) . . ?
O5 W12 O17 153.4(15) . . ?
O11 W12 O17 87.5(14) . . ?
O24 W12 O7 172.3(14) . . ?
O19 W12 O7 81.8(13) . . ?
O5 W12 O7 71.6(14) . . ?
O11 W12 O7 72.4(13) . . ?
O17 W12 O7 82.0(12) . . ?
O18 W13 O17 102.5(16) . . ?
O18 W13 O26 102.5(16) . . ?
O17 W13 O26 86.3(16) . . ?
O18 W13 O14 103.9(17) . . ?
O17 W13 O14 153.6(15) . . ?
O26 W13 O14 87.2(17) . . ?
O18 W13 O8 103.6(16) . . ?
O17 W13 O8 87.3(16) . . ?
O26 W13 O8 153.9(14) . . ?
O14 W13 O8 87.3(16) . . ?
O18 W13 O34 172.8(16) . . ?
O17 W13 O34 83.8(13) . . ?
O26 W13 O34 81.3(14) . . ?
O14 W13 O34 70.0(14) . . ?
O8 W13 O34 72.9(13) . . ?
O301 W14 O27 101.3(18) . . ?
O301 W14 O8 102.3(17) . . ?
O27 W14 O8 87.3(15) . . ?
O301 W14 O39 102(2) . . ?
O27 W14 O39 84.9(16) . . ?
O8 W14 O39 155.4(17) . . ?
O301 W14 O33 104.1(18) . . ?
O27 W14 O33 154.6(15) . . ?
O8 W14 O33 87.0(16) . . ?
O39 W14 O33 90.1(16) . . ?
O301 W14 O34 172.2(16) . . ?
O27 W14 O34 84.6(14) . . ?
O8 W14 O34 72.7(13) . . ?
O39 W14 O34 83.3(17) . . ?
O33 W14 O34 70.1(14) . . ?
O36 W15 O6 102.3(18) . . ?
O36 W15 O26 105.8(17) . . ?
O6 W15 O26 86.2(16) . . ?
O36 W15 O4 101.3(17) . . ?
O6 W15 O4 88.8(15) . . ?
O26 W15 O4 152.8(14) . . ?
O36 W15 O19 105.4(18) . . ?
O6 W15 O19 152.3(15) . . ?
O26 W15 O19 85.7(15) . . ?
O4 W15 O19 86.4(15) . . ?
O36 W15 O25 170.0(15) . . ?
O6 W15 O25 72.0(14) . . ?
O26 W15 O25 82.3(13) . . ?
O4 W15 O25 70.8(13) . . ?
O19 W15 O25 80.7(13) . . ?
O40 W16 O39 101(2) . . ?
O40 W16 O32 102.1(18) . . ?
O39 W16 O32 85.5(17) . . ?
O40 W16 O12 102.6(18) . . ?
O39 W16 O12 156.6(18) . . ?
O32 W16 O12 88.1(16) . . ?
O40 W16 O29 101.0(19) . . ?
O39 W16 O29 89.2(16) . . ?
O32 W16 O29 156.8(15) . . ?
O12 W16 O29 87.9(16) . . ?
O40 W16 O13 171.4(18) . . ?
O39 W16 O13 84.6(17) . . ?
O32 W16 O13 84.9(14) . . ?
O12 W16 O13 72.5(13) . . ?
O29 W16 O13 72.1(14) . . ?
O38 W17 O37 101(2) . . ?
O38 W17 O33 101.9(19) . . ?
O37 W17 O33 90.4(15) . . ?
O38 W17 O14 103.2(19) . . ?
O37 W17 O14 155.5(18) . . ?
O33 W17 O14 86.3(16) . . ?
O38 W17 O15 101.8(18) . . ?
O37 W17 O15 84.1(16) . . ?
O33 W17 O15 156.3(15) . . ?
O14 W17 O15 89.3(16) . . ?
O38 W17 O34 173.1(18) . . ?
O37 W17 O34 83.7(17) . . ?
O33 W17 O34 73.0(15) . . ?
O14 W17 O34 72.1(14) . . ?
O15 W17 O34 83.4(14) . . ?
O21 W18 O15 101.0(17) . . ?
O21 W18 O20 101.3(17) . . ?
O15 W18 O20 86.4(16) . . ?
O21 W18 O6 103.4(17) . . ?
O15 W18 O6 87.4(16) . . ?
O20 W18 O6 155.3(15) . . ?
O21 W18 O23 102.1(18) . . ?
O15 W18 O23 156.8(16) . . ?
O20 W18 O23 86.5(15) . . ?
O6 W18 O23 90.0(16) . . ?
O21 W18 O25 172.8(15) . . ?
O15 W18 O25 84.7(14) . . ?
O20 W18 O25 83.4(13) . . ?
O6 W18 O25 72.2(13) . . ?
O23 W18 O25 72.6(14) . . ?
O35 W19 O28 100.7(17) . . ?
O35 W19 O22 104.2(17) . . ?
O28 W19 O22 88.6(16) . . ?
O35 W19 O48 100.6(16) . . ?
O28 W19 O48 85.3(16) . . ?
O22 W19 O48 155.1(14) . . ?
O35 W19 O12 103.4(16) . . ?
O28 W19 O12 155.7(15) . . ?
O22 W19 O12 88.5(17) . . ?
O48 W19 O12 87.2(15) . . ?
O35 W19 O13 173.9(16) . . ?
O28 W19 O13 84.3(14) . . ?
O22 W19 O13 72.2(14) . . ?
O48 W19 O13 83.2(13) . . ?
O12 W19 O13 71.9(13) . . ?
O30 W20 O27 101.2(17) . . ?
O30 W20 O9 104.3(17) . . ?
O27 W20 O9 154.4(15) . . ?
O30 W20 O32 100.2(17) . . ?
O27 W20 O32 86.8(16) . . ?
O9 W20 O32 86.3(16) . . ?
O30 W20 O11 102.8(17) . . ?
O27 W20 O11 87.5(14) . . ?
O9 W20 O11 89.3(15) . . ?
O32 W20 O11 156.9(16) . . ?
O30 W20 O7 174.2(15) . . ?
O27 W20 O7 82.9(13) . . ?
O9 W20 O7 72.0(13) . . ?
O32 W20 O7 84.1(13) . . ?
O11 W20 O7 73.0(13) . . ?
O13A P2 O13A 111.6(13) . 2_655 ?
O13A P2 O13A 111.6(13) . 3_665 ?
O13A P2 O13A 111.6(13) 2_655 3_665 ?
O13A P2 O12A 107.2(14) . . ?
O13A P2 O12A 107.2(14) 2_655 . ?
O13A P2 O12A 107.2(14) 3_665 . ?
O2B P3 O2B 111.2(14) 2_665 3_565 ?
O2B P3 O2B 111.2(14) 2_665 . ?
O2B P3 O2B 111.2(14) 3_565 . ?
O2B P3 O13B 107.7(15) 2_665 . ?
O2B P3 O13B 107.7(15) 3_565 . ?
O2B P3 O13B 107.7(15) . . ?
O7 P1 O25 112(2) . . ?
O7 P1 O34 112(2) . . ?
O25 P1 O34 110(2) . . ?
O7 P1 O13 107.9(19) . . ?
O25 P1 O13 109(2) . . ?
O34 P1 O13 106(2) . . ?
W8 O4 W15 127.8(18) . . ?
W12 O5 W11 130(2) . . ?
P2 O13A W5 128.3(18) . . ?
P2 O13A W6 126.6(18) . 2_655 ?
W5 O13A W6 89.0(10) . 2_655 ?
P2 O13A W3 123.7(19) . 2_655 ?
W5 O13A W3 88.8(10) . 2_655 ?
W6 O13A W3 87.9(10) 2_655 2_655 ?
P3 O2B W10 127.5(19) . . ?
P3 O2B W7 126.6(19) . 2_665 ?
W10 O2B W7 88.8(11) . 2_665 ?
P3 O2B W2 124(2) . 2_665 ?
W10 O2B W2 88.9(11) . 2_665 ?
W7 O2B W2 88.4(11) 2_665 2_665 ?
W15 O6 W18 127.2(19) . . ?
P1 O7 W20 129.0(19) . . ?
P1 O7 W12 124.9(18) . . ?
W20 O7 W12 88.7(10) . . ?
P1 O7 W11 125.6(18) . . ?
W20 O7 W11 88.3(10) . . ?
W12 O7 W11 87.6(10) . . ?
W10 O3B W7 147.2(18) . . ?
W1 O1A W6 153.6(19) . . ?
W13 O8 W14 127.1(17) . . ?
W11 O9 W20 127.7(19) . . ?
W5 O2A W6 149.8(19) . . ?
W4 O5B W7 153.1(18) . . ?
W4 O6B W10 154.1(19) . . ?
W12 O11 W20 126(2) . . ?
W16 O12 W19 125.8(18) . . ?
P1 O13 W16 127(2) . . ?
P1 O13 W19 125(2) . . ?
W16 O13 W19 89.6(12) . . ?
P1 O13 W9 125(2) . . ?
W16 O13 W9 89.7(12) . . ?
W19 O13 W9 89.2(12) . . ?
W13 O14 W17 129(2) . . ?
W18 O15 W17 151(2) . . ?
W1 O5A W5 152(2) . . ?
W8 O16 W11 154(2) . . ?
W1 O6A W1 129(2) . 2_655 ?
W13 O17 W12 152(2) . . ?
W12 O19 W15 154(2) . . ?
W18 O20 W9 151(2) . . ?
W2 O7B W7 129(2) . . ?
W19 O22 W9 126.7(18) . . ?
W18 O23 W8 125.3(19) . . ?
P1 O25 W8 127(2) . . ?
P1 O25 W18 126(2) . . ?
W8 O25 W18 89.2(12) . . ?
P1 O25 W15 124.7(19) . . ?
W8 O25 W15 89.0(12) . . ?
W18 O25 W15 88.4(12) . . ?
W13 O26 W15 152(2) . . ?
W4 O8B W4 130.0(19) 3_565 . ?
W20 O27 W14 151(2) . . ?
W19 O28 W8 153(2) . . ?
W11 O48 W19 151(2) . . ?
W6 O8A W5 126.4(18) . 3_665 ?
W9 O29 W16 126(2) . . ?
W3 O9A W3 154(2) 3_665 . ?
W6 O10A W3 128.9(18) . . ?
W10 O9B W7 127.1(19) . 2_665 ?
W16 O32 W20 149(2) . . ?
W17 O33 W14 127(2) . . ?
P1 O34 W17 130(2) . . ?
P1 O34 W14 125(2) . . ?
W17 O34 W14 89.3(13) . . ?
P1 O34 W13 123(2) . . ?
W17 O34 W13 88.8(12) . . ?
W14 O34 W13 87.2(12) . . ?
W5 O11A W3 129.3(17) . 2_655 ?
P2 O12A W1 125.4(9) . 3_665 ?
P2 O12A W1 125.4(9) . . ?
W1 O12A W1 89.8(13) 3_665 . ?
P2 O12A W1 125.4(9) . 2_655 ?
W1 O12A W1 89.8(13) 3_665 2_655 ?
W1 O12A W1 89.8(13) . 2_655 ?
W17 O37 W9 153(3) . . ?
W10 O11B W2 127.2(19) . 2_665 ?
W2 O12B W2 153(2) . 2_665 ?
W16 O39 W14 152(3) . . ?
P3 O13B W4 126.3(11) . 3_565 ?
P3 O13B W4 126.3(11) . . ?
W4 O13B W4 88.6(16) 3_565 . ?
P3 O13B W4 126.3(11) . 2_665 ?
W4 O13B W4 88.6(16) 3_565 2_665 ?
W4 O13B W4 88.6(16) . 2_665 ?
C208 C209 C207 109(5) . . ?
C108 C109 C105 109(5) . . ?
C108 N101 C106 118(7) . . ?
C108 N101 C107 123(7) . . ?
C106 N101 C107 118(7) . . ?
C208 N203 C206 121(8) . . ?
C208 N203 C205 124(8) . . ?
C206 N203 C205 114(8) . . ?
C205 O205 C204 111(6) . . ?
C102 O105 C107 113(6) . . ?
N101 C108 C109 132(7) . . ?
N101 C107 O105 109(6) . . ?
N101 C107 C101 117(6) . . ?
O105 C107 C101 107(6) . . ?
N203 C208 C209 136(7) . . ?
C105 N103 C106 124(7) . . ?
O104 C106 N101 120(8) . . ?
O104 C106 N103 122(8) . . ?
N101 C106 N103 118(7) . . ?
C206 N201 C207 123(6) . . ?
N102 C105 N103 117(5) . . ?
N102 C105 C109 125(6) . . ?
N103 C105 C109 118(6) . . ?
N202 C207 N201 123(5) . . ?
N202 C207 C209 126(5) . . ?
N201 C207 C209 111(4) . . ?
N203 C206 O204 131(7) . . ?
N203 C206 N201 119(7) . . ?
O204 C206 N201 109(7) . . ?
N203 C205 O205 116(7) . . ?
N203 C205 C202 119(7) . . ?
O205 C205 C202 100(6) . . ?
C101 C104 O101 115(8) . . ?
C101 C104 C102 114(8) . . ?
O101 C104 C102 104(7) . . ?
O205 C204 C201 106(7) . . ?
O205 C204 C203 111(7) . . ?
C201 C204 C203 120(8) . . ?
O102 C103 C102 114(8) . . ?
O201 C203 C204 124(7) . . ?
O105 C102 C103 112(7) . . ?
O105 C102 C104 99(6) . . ?
C103 C102 C104 119(7) . . ?
O103 C101 C104 115(9) . . ?
O103 C101 C107 112(7) . . ?
C104 C101 C107 93(7) . . ?
C201 C202 O203 126(8) . . ?
C201 C202 C205 96(7) . . ?
O203 C202 C205 105(6) . . ?
C202 C201 C204 110(9) . . ?
C202 C201 O202 105(8) . . ?
C204 C201 O202 109(8) . . ?

_refine_diff_density_max         2.880
_refine_diff_density_min         -2.017
_refine_diff_density_rms         0.353

####################################################################### 
# 
# 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_SiWCytDop_250813_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2530307'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H94 N16 O121 Si2 W24'
_chemical_formula_weight         7360.02

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   13.097(5)
_cell_length_b                   13.156(5)
_cell_length_c                   23.538(9)
_cell_angle_alpha                94.428(15)
_cell_angle_beta                 90.250(15)
_cell_angle_gamma                112.309(14)
_cell_volume                     3738(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8512
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      33.40

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not meausred'
_exptl_crystal_density_diffrn    3.269
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   0.119
_exptl_transmission_factor_max   0.525
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    18.510
_shelx_estimated_absorpt_T_min   0.119
_shelx_estimated_absorpt_T_max   0.525
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.119
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruker SADABS'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78507
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.311
_diffrn_reflns_theta_max         34.979
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             55907
_reflns_number_gt                46557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_max     0.778
_reflns_Friedel_fraction_full    0.970

_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-2019/1 (Sheldrick, 2019)'
_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)+(0.0264P)²] 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_abs_structure_details 
;
 Flack x determined using 17747 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.045(6)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         55907
_refine_ls_number_parameters     2072
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1005
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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 0.29548(5) 0.98570(4) 0.90341(3) 0.02286(11) Uani 1 1 d . . . . .
W1A W 0.76685(5) 0.50302(4) 0.40430(2) 0.02083(11) Uani 1 1 d . . . . .
W2 W 0.10828(5) 0.74013(5) 0.93736(2) 0.02216(11) Uani 1 1 d . . . . .
W2A W 0.76275(5) 0.13222(5) 0.43442(2) 0.02184(11) Uani 1 1 d . . . . .
W3A W 0.56039(4) 0.26747(4) 0.43581(2) 0.01984(10) Uani 1 1 d . . . . .
W4A W 0.53322(4) 0.39762(4) 0.32193(3) 0.02043(11) Uani 1 1 d . . . . .
W3 W 0.45726(5) 0.99614(4) 0.77357(3) 0.02273(11) Uani 1 1 d . . . . .
W5A W 0.50648(5) 0.00947(4) 0.34298(3) 0.02150(11) Uani 1 1 d . . . . .
W6A W 0.96830(4) 0.36661(5) 0.40230(2) 0.02222(11) Uani 1 1 d . . . . .
W4 W 0.32888(5) 0.62750(5) 0.93770(2) 0.02313(11) Uani 1 1 d . . . . .
W5 W 0.51341(5) 0.86973(5) 0.90002(3) 0.02316(11) Uani 1 1 d . . . . .
W7A W 0.47519(4) 0.14006(5) 0.22954(2) 0.02215(11) Uani 1 1 d . . . . .
W8A W 0.93231(5) 0.50751(5) 0.27645(3) 0.02335(12) Uani 1 1 d . . . . .
W6 W 0.06357(5) 0.85832(5) 0.82192(3) 0.02281(11) Uani 1 1 d . . . . .
W7 W 0.02138(5) 0.59786(5) 0.73347(3) 0.02328(11) Uani 1 1 d . . . . .
W9A W 0.91133(5) 0.13011(5) 0.31744(3) 0.02457(12) Uani 1 1 d . . . . .
W8 W 0.42554(5) 0.76353(5) 0.69244(2) 0.02339(11) Uani 1 1 d . . . . .
W9 W 0.22539(5) 0.86500(5) 0.69207(2) 0.02253(11) Uani 1 1 d . . . . .
W10A W 0.65441(5) 0.01190(5) 0.22599(3) 0.02468(12) Uani 1 1 d . . . . .
W11A W 0.69875(5) 0.39962(5) 0.19453(2) 0.02442(12) Uani 1 1 d . . . . .
W10 W 0.47552(5) 0.63357(5) 0.81963(3) 0.02239(11) Uani 1 1 d . . . . .
W11 W 0.07255(5) 0.48238(4) 0.84867(3) 0.02361(12) Uani 1 1 d . . . . .
W12A W 0.87904(5) 0.27298(5) 0.19151(3) 0.02562(12) Uani 1 1 d . . . . .
W12 W 0.21910(5) 0.49425(4) 0.73018(3) 0.02342(11) Uani 1 1 d . . . . .
Si1A Si 0.7207(3) 0.2615(3) 0.31490(14) 0.0110(5) Uani 1 1 d . . . . .
Si1 Si 0.2679(3) 0.7426(3) 0.81562(15) 0.0119(6) Uani 1 1 d . . . . .
O4 O -0.0455(10) 0.8998(9) 0.8094(5) 0.035(3) Uani 1 1 d . . . . .
O41A O 0.6757(8) 0.2162(9) 0.4542(4) 0.025(2) Uani 1 1 d . . . . .
O1A O 0.7799(8) 0.0375(9) 0.2788(4) 0.027(2) Uani 1 1 d . . . . .
O2A O 0.8698(8) 0.4383(8) 0.4241(4) 0.024(2) Uani 1 1 d . . . . .
O5 O 0.5222(8) 0.9412(8) 0.8313(4) 0.024(2) Uani 1 1 d . . . . .
O3A O 0.9386(9) 0.2236(9) 0.2550(4) 0.029(2) Uani 1 1 d . . . . .
O6 O 0.3688(8) 1.0210(8) 0.8321(4) 0.027(2) Uani 1 1 d . . . . .
O7 O 0.4067(8) 0.9330(8) 0.9222(5) 0.027(2) Uani 1 1 d . . . . .
O8 O 0.4874(8) 0.7180(8) 0.7545(4) 0.026(2) Uani 1 1 d . . . . .
O4A O 0.6381(8) 0.0345(8) 0.3886(4) 0.024(2) Uani 1 1 d . . . . .
O5A O 0.8460(8) 0.5369(8) 0.3344(5) 0.026(2) Uani 1 1 d . . . . .
O6A O 0.9842(8) 0.4410(9) 0.3336(4) 0.025(2) Uani 1 1 d . . . . .
O7A O 0.4955(8) 0.1322(8) 0.3883(4) 0.0233(19) Uani 1 1 d . . . . .
O9 O 0.1467(8) 0.8981(8) 0.7566(4) 0.025(2) Uani 1 1 d . . . . .
O10 O 0.3075(8) 0.6201(8) 0.6914(4) 0.026(2) Uani 1 1 d . . . . .
O8A O 0.7558(8) 0.1370(9) 0.1910(5) 0.031(2) Uani 1 1 d . . . . .
O9A O 0.4669(8) 0.2538(8) 0.2836(4) 0.027(2) Uani 1 1 d . . . . .
O10A O 0.5820(8) 0.2554(8) 0.1931(4) 0.024(2) Uani 1 1 d . . . . .
O11 O 0.3435(8) 0.5299(8) 0.7813(4) 0.026(2) Uani 1 1 d . . . . .
O11A O 0.4766(7) 0.3289(8) 0.3912(4) 0.0215(19) Uani 1 1 d . . . . .
O12 O 0.1210(8) 0.7146(8) 0.6937(4) 0.024(2) Uani 1 1 d . . . . .
O12A O 0.9971(11) 0.0606(11) 0.3051(6) 0.046(3) Uani 1 1 d . . . . .
O14A O 0.4122(9) -0.0999(8) 0.3729(5) 0.032(2) Uani 1 1 d . . . . .
O13 O 0.2325(9) 0.7030(8) 0.9552(4) 0.025(2) Uani 1 1 d . . . . .
O15A O 0.4834(9) 0.2394(9) 0.4948(5) 0.030(2) Uani 1 1 d . . . . .
O16A O 0.8546(8) 0.0738(9) 0.3894(5) 0.028(2) Uani 1 1 d . . . . .
O14 O 0.0514(8) 0.6010(8) 0.8932(4) 0.027(2) Uani 1 1 d . . . . .
O17A O 0.3595(9) 0.1132(9) 0.1881(5) 0.032(2) Uani 1 1 d . . . . .
O18A O 0.4144(8) 0.0350(8) 0.2859(4) 0.024(2) Uani 1 1 d . . . . .
O15 O 0.0887(8) 0.5037(9) 0.6976(4) 0.025(2) Uani 1 1 d . . . . .
O16 O 0.5690(9) 0.7665(9) 0.8626(5) 0.029(2) Uani 1 1 d . . . . .
O17 O 0.5557(9) 1.1258(8) 0.7700(4) 0.029(2) Uani 1 1 d . . . . .
O18 O 0.0155(9) 0.7909(9) 0.8933(5) 0.029(2) Uani 1 1 d . . . . .
O19 O 0.3254(11) 0.5616(9) 0.9974(5) 0.039(3) Uani 1 1 d . . . . .
O19A O 0.7892(8) 0.3362(9) 0.1523(4) 0.029(2) Uani 1 1 d . . . . .
O20A O 0.6256(8) 0.4353(8) 0.2564(5) 0.030(2) Uani 1 1 d . . . . .
O20 O 0.2000(9) 0.8951(9) 0.9566(4) 0.030(2) Uani 1 1 d . . . . .
O21 O 0.0087(8) 0.7100(8) 0.7847(4) 0.026(2) Uani 1 1 d . . . . .
O21A O 0.6644(8) 0.4166(8) 0.4573(4) 0.025(2) Uani 1 1 d . . . . .
O22 O 0.1639(8) 0.9875(8) 0.8655(5) 0.026(2) Uani 1 1 d . . . . .
O23 O 0.3397(10) 1.1137(8) 0.9404(5) 0.032(2) Uani 1 1 d . . . . .
O24 O 0.1291(9) 0.4126(7) 0.7897(4) 0.026(2) Uani 1 1 d . . . . .
O22A O 1.0883(8) 0.4496(9) 0.4403(5) 0.032(2) Uani 1 1 d . . . . .
O25 O 0.0323(9) 0.7106(9) 0.9976(5) 0.031(2) Uani 1 1 d . . . . .
O26 O 0.3258(9) 0.8108(8) 0.6519(4) 0.026(2) Uani 1 1 d . . . . .
O23A O 0.9532(10) 0.2526(11) 0.1354(5) 0.039(3) Uani 1 1 d . . . . .
O27 O 0.4540(9) 0.7633(9) 0.9559(4) 0.029(2) Uani 1 1 d . . . . .
O28 O 0.4231(8) 0.5747(8) 0.8907(4) 0.026(2) Uani 1 1 d . . . . .
O24A O 0.6551(9) 0.4568(10) 0.1411(5) 0.036(3) Uani 1 1 d . . . . .
O29 O -0.0284(8) 0.4954(8) 0.7916(5) 0.028(2) Uani 1 1 d . . . . .
O30 O 0.3517(8) 0.9967(8) 0.7162(4) 0.026(2) Uani 1 1 d . . . . .
C02B C 0.5343(13) -0.2547(11) 0.4158(7) 0.032(3) Uani 1 1 d . . . . .
H02A H 0.477063 -0.227867 0.405303 0.039 Uiso 1 1 calc R U . . .
O31 O 0.5028(10) 0.7443(10) 0.6371(5) 0.036(3) Uani 1 1 d . . . . .
O25A O 0.8311(8) 0.5208(9) 0.2206(4) 0.027(2) Uani 1 1 d . . . . .
O26A O 0.7854(8) 0.3342(8) 0.2629(4) 0.0204(18) Uani 1 1 d . . . . .
O32 O -0.0162(10) 0.3726(9) 0.8809(5) 0.036(3) Uani 1 1 d . . . . .
O33 O 0.5653(9) 0.5704(9) 0.8033(5) 0.032(2) Uani 1 1 d . . . . .
O27A O 1.0158(8) 0.2615(9) 0.3620(4) 0.027(2) Uani 1 1 d . . . . .
O28A O 0.7551(10) 0.0603(9) 0.4935(5) 0.035(3) Uani 1 1 d . . . . .
O29A O 1.0412(9) 0.6323(10) 0.2747(5) 0.038(3) Uani 1 1 d . . . . .
O30A O 0.5590(9) -0.0657(8) 0.2829(4) 0.025(2) Uani 1 1 d . . . . .
O34 O 0.6316(9) 0.9579(10) 0.9392(5) 0.035(3) Uani 1 1 d . . . . .
O31A O 0.6396(8) 0.5170(8) 0.3672(4) 0.0226(19) Uani 1 1 d . . . . .
O32A O 0.4336(9) 0.4504(9) 0.3088(5) 0.030(2) Uani 1 1 d . . . . .
O33A O 0.8976(8) 0.2597(8) 0.4544(4) 0.027(2) Uani 1 1 d . . . . .
O35 O -0.0975(9) 0.5568(10) 0.6925(5) 0.035(3) Uani 1 1 d . . . . .
O36 O 0.5092(9) 0.9137(9) 0.7153(5) 0.029(2) Uani 1 1 d . . . . .
C2B C 0.0857(16) 0.5171(14) 1.0747(8) 0.040(4) Uani 1 1 d . . . . .
O34A O 0.5325(8) 0.0375(8) 0.1930(4) 0.026(2) Uani 1 1 d . . . . .
O35A O 0.9761(8) 0.4214(9) 0.2185(4) 0.026(2) Uani 1 1 d . . . . .
O36A O 0.8164(9) 0.6276(9) 0.4438(5) 0.034(3) Uani 1 1 d . . . . .
O37 O 0.2031(8) 0.5209(8) 0.8933(4) 0.026(2) Uani 1 1 d . . . . .
O38 O 0.1708(10) 0.9074(9) 0.6358(5) 0.035(3) Uani 1 1 d . . . . .
O37A O 0.6659(7) 0.3322(7) 0.3539(4) 0.0150(16) Uani 1 1 d . . . . .
O39 O 0.2296(9) 0.3894(9) 0.6858(5) 0.036(3) Uani 1 1 d . . . . .
O5B O -0.1328(10) 0.6047(11) 1.0958(5) 0.044(3) Uani 1 1 d . . . . .
O38A O 0.6560(10) -0.0972(9) 0.1821(5) 0.037(3) Uani 1 1 d . . . . .
O39A O 0.8079(7) 0.2318(8) 0.3540(4) 0.0202(18) Uani 1 1 d . . . . .
N3G N 0.5856(13) 0.0221(14) 0.5904(7) 0.050(4) Uani 1 1 d . . . . .
H3G1 H 0.608504 -0.023430 0.569085 0.074 Uiso 1 1 calc R U . . .
H3G2 H 0.636354 0.090378 0.591370 0.074 Uiso 1 1 calc R U . . .
H3G3 H 0.574964 0.001006 0.625602 0.074 Uiso 1 1 calc R U . . .
O1 O 0.3226(7) 0.8150(8) 0.7625(4) 0.0221(19) Uani 1 1 d . . . . .
O2 O 0.2057(8) 0.8074(8) 0.8555(4) 0.0209(18) Uani 1 1 d . . . . .
O3 O 0.1776(7) 0.6225(7) 0.7904(4) 0.0165(16) Uani 1 1 d . . . . .
O40A O 0.6246(8) 0.1485(7) 0.2890(4) 0.0199(18) Uani 1 1 d . . . . .
O140 O 0.3628(8) 0.7246(7) 0.8542(4) 0.0196(18) Uani 1 1 d . . . . .
N1G N 0.2892(10) 0.0038(11) 0.5283(5) 0.026(2) Uani 1 1 d . . . . .
O1F O 0.8726(11) 0.3081(10) 0.5839(5) 0.040(3) Uani 1 1 d . . . . .
O1G O 0.3008(10) 0.1402(10) 0.5969(5) 0.040(3) Uani 1 1 d . . . . .
O4C O 1.0386(12) 1.0588(10) 0.6754(6) 0.046(3) Uani 1 1 d . . . . .
N2G N 0.4406(10) 0.0816(10) 0.5924(5) 0.026(2) Uani 1 1 d . . . . .
N2C N 1.2208(11) 1.2373(10) 0.8486(6) 0.030(3) Uani 1 1 d . . . . .
O1E O 0.4568(11) -0.3146(10) 0.3053(5) 0.043(3) Uani 1 1 d . . . . .
O3G O -0.0461(11) -0.0350(11) 0.4595(6) 0.048(3) Uani 1 1 d . . . . .
H3GA H -0.103703 -0.081170 0.444985 0.073 Uiso 1 1 calc R U . . .
N1F N 0.7950(12) 0.4356(11) 0.5828(6) 0.031(3) Uani 1 1 d . . . . .
O4G O 0.1164(11) -0.1330(9) 0.4988(6) 0.041(3) Uani 1 1 d . . . . .
O1C O 1.0372(9) 1.1620(11) 0.8452(6) 0.046(3) Uani 1 1 d . . . . .
O5E O 0.5982(11) -0.1885(9) 0.4633(5) 0.040(3) Uani 1 1 d . . . . .
N1C N 1.1246(10) 1.1637(11) 0.7612(6) 0.031(3) Uani 1 1 d . . . . .
O2F O 0.6248(10) 0.2168(9) 0.6662(5) 0.040(3) Uani 1 1 d . . . . .
H2FA H 0.626027 0.201611 0.699322 0.061 Uiso 1 1 calc R U . . .
O4F O 0.6056(10) 0.3999(11) 0.5943(5) 0.038(3) Uani 1 1 d . . . . .
N1E N 0.6089(12) -0.2488(11) 0.3670(6) 0.033(3) Uani 1 1 d . . . . .
O3C O 0.7988(11) 1.0064(12) 0.6704(6) 0.058(4) Uani 1 1 d . . . . .
H3CA H 0.766722 0.972653 0.640575 0.087 Uiso 1 1 calc R U . . .
O2D O 0.4222(11) 1.3821(11) 0.9709(5) 0.045(3) Uani 1 1 d . . . . .
H2DA H 0.488908 1.416323 0.975858 0.068 Uiso 1 1 calc R U . . .
N2F N 0.9822(14) 0.4827(13) 0.5656(7) 0.044(4) Uani 1 1 d . . . . .
O3F O 0.5973(10) 0.3666(11) 0.7456(5) 0.040(3) Uani 1 1 d . . . . .
H3FA H 0.570146 0.408233 0.760789 0.060 Uiso 1 1 calc R U . . .
C8F C 0.5566(12) 0.4003(13) 0.6483(7) 0.030(3) Uani 1 1 d . . . . .
H8FA H 0.493293 0.330412 0.649735 0.035 Uiso 1 1 calc R U . . .
C1E C 0.5544(17) -0.2824(12) 0.3131(8) 0.039(4) Uani 1 1 d . . . . .
C7F C 0.6420(12) 0.4056(11) 0.6925(6) 0.026(3) Uani 1 1 d . . . . .
H7FA H 0.696949 0.481113 0.698836 0.031 Uiso 1 1 calc R U . . .
O1X O 0.7894(18) 0.6269(17) 0.8390(9) 0.099(7) Uani 1 1 d . U . . .
C1F C 0.8821(13) 0.4043(13) 0.5786(7) 0.029(3) Uani 1 1 d . . . . .
N3B N 0.0240(14) 0.5647(13) 1.0968(7) 0.044(4) Uani 1 1 d . . . . .
N3C N 1.4116(13) 1.3181(13) 0.8525(7) 0.048(4) Uani 1 1 d . . . . .
H3C1 H 1.392989 1.329046 0.888135 0.072 Uiso 1 1 calc R U . . .
H3C2 H 1.454591 1.279375 0.852252 0.072 Uiso 1 1 calc R U . . .
H3C3 H 1.448058 1.382798 0.838858 0.072 Uiso 1 1 calc R U . . .
C4C C 1.3228(14) 1.2337(14) 0.7642(7) 0.036(4) Uani 1 1 d . . . . .
H4CA H 1.388915 1.246322 0.746089 0.044 Uiso 1 1 calc R U . . .
O4B O -0.2959(11) 0.3216(9) 0.9996(5) 0.044(3) Uani 1 1 d . . . . .
C2G C 0.4935(14) 0.0199(15) 0.5685(7) 0.034(3) Uani 1 1 d . . . . .
C7C C 0.9463(13) 1.1697(14) 0.7221(7) 0.032(3) Uani 1 1 d . . . . .
H7CA H 0.992493 1.247606 0.719299 0.039 Uiso 1 1 calc R U . . .
O2C O 0.8656(12) 1.1537(12) 0.7634(6) 0.054(4) Uani 1 1 d . . . . .
H2CB H 0.892367 1.152204 0.794704 0.082 Uiso 1 1 calc R U . . .
O2X O -0.2222(10) 0.3151(11) 0.7913(6) 0.046(3) Uani 1 1 d . . . . .
C1G C 0.3400(13) 0.0796(11) 0.5745(6) 0.027(3) Uani 1 1 d . . . . .
O2E O 0.3752(12) -0.3850(15) 0.4571(7) 0.069(5) Uani 1 1 d . . . . .
H2EA H 0.330534 -0.388493 0.431758 0.103 Uiso 1 1 calc R U . . .
C3B C -0.0844(16) 0.5503(13) 1.0766(7) 0.038(4) Uani 1 1 d . . . . .
N2A N 1.4895(16) 0.9473(13) 0.0694(7) 0.049(4) Uani 1 1 d . . . . .
C4F C 0.8140(15) 0.5443(14) 0.5752(7) 0.036(4) Uani 1 1 d . . . . .
H4FA H 0.754557 0.566088 0.579779 0.043 Uiso 1 1 calc R U . . .
O4E O 0.7371(13) -0.1012(11) 0.5632(6) 0.055(4) Uani 1 1 d . . . . .
C6F C 0.6932(14) 0.3323(12) 0.6624(6) 0.030(3) Uani 1 1 d . . . . .
H6FA H 0.769188 0.350295 0.676328 0.036 Uiso 1 1 calc R U . . .
N3E N 0.6247(15) -0.2798(13) 0.2675(7) 0.048(4) Uani 1 1 d . . . . .
C6G C 0.1536(13) 0.0349(12) 0.4561(7) 0.032(3) Uani 1 1 d . . . . .
H6GA H 0.212148 0.036807 0.429916 0.038 Uiso 1 1 calc R U . . .
O5C O 1.0122(14) 1.1843(13) 0.5438(6) 0.059(4) Uani 1 1 d . . . . .
H5CA H 1.048813 1.237356 0.526555 0.088 Uiso 1 1 calc R U . . .
O2G O 0.1552(10) 0.1390(10) 0.4675(6) 0.049(4) Uani 1 1 d . . . . .
H2GB H 0.147280 0.163720 0.437538 0.073 Uiso 1 1 calc R U . . .
C5F C 0.6883(13) 0.3550(14) 0.5994(7) 0.031(3) Uani 1 1 d . . . . .
H5FA H 0.668117 0.286103 0.574857 0.038 Uiso 1 1 calc R U . . .
O2B O -0.3586(11) 0.5255(12) 0.9846(7) 0.061(4) Uani 1 1 d . . . . .
H2BA H -0.346246 0.568395 1.013327 0.091 Uiso 1 1 calc R U . . .
N1D N 0.1816(15) 1.3856(15) 1.2790(7) 0.058(5) Uani 1 1 d . . . . .
H1D1 H 0.186389 1.449513 1.296841 0.087 Uiso 1 1 calc R U . . .
H1D2 H 0.111150 1.339686 1.275573 0.087 Uiso 1 1 calc R U . . .
H1D3 H 0.219693 1.356301 1.299037 0.087 Uiso 1 1 calc R U . . .
C5C C 1.1212(14) 1.1841(13) 0.8194(7) 0.032(3) Uani 1 1 d . . . . .
N1A N 1.6306(16) 1.1100(16) 0.0492(8) 0.064(6) Uani 1 1 d . . . . .
H1A1 H 1.644662 1.180059 0.043589 0.095 Uiso 1 1 calc R U . . .
H1A2 H 1.671436 1.107126 0.078945 0.095 Uiso 1 1 calc R U . . .
H1A3 H 1.646933 1.076645 0.018285 0.095 Uiso 1 1 calc R U . . .
O5F O 0.6071(12) 0.5965(12) 0.6534(6) 0.055(4) Uani 1 1 d . . . . .
H5FB H 0.584670 0.647006 0.655701 0.082 Uiso 1 1 calc R U . . .
C10C C 1.0609(14) 1.1948(15) 0.5995(8) 0.040(4) Uani 1 1 d . . . . .
H10B H 1.061989 1.260733 0.621501 0.048 Uiso 1 1 calc R U . . .
H10C H 1.135607 1.196860 0.597593 0.048 Uiso 1 1 calc R U . . .
O3AX O 1.1413(12) 0.7386(10) 0.1756(6) 0.054(4) Uani 1 1 d . . . . .
H3AA H 1.138632 0.728675 0.209637 0.082 Uiso 1 1 calc R U . . .
O1D O 0.1995(11) 1.2655(13) 0.9747(6) 0.056(4) Uani 1 1 d . . . . .
C6E C 0.5644(15) -0.3677(14) 0.4816(7) 0.037(4) Uani 1 1 d . . . . .
H6EA H 0.629502 -0.376254 0.465002 0.044 Uiso 1 1 calc R U . . .
O3B O -0.3504(11) 0.4326(11) 0.8740(7) 0.058(4) Uani 1 1 d . . . . .
H3BB H -0.358433 0.386523 0.847117 0.088 Uiso 1 1 calc R U . . .
O3X O 1.2362(13) 0.2425(17) 0.3543(8) 0.084(6) Uani 1 1 d . . . . .
C3C C 1.3221(14) 1.2634(15) 0.8207(8) 0.037(4) Uani 1 1 d . . . . .
O6X O -0.2441(14) 0.7334(14) 0.7419(7) 0.014(4) Uani 0.46(2) 1 d . . P A 1
C10B C -0.2862(14) 0.4174(14) 0.9167(7) 0.037(4) Uani 1 1 d . . . . .
H10A H -0.216475 0.417873 0.901491 0.045 Uiso 1 1 calc R U . . .
N1B N -0.1257(12) 0.4646(11) 1.0357(6) 0.036(3) Uani 1 1 d . . . . .
O4X O 0.7285(11) 0.9127(13) 0.7687(8) 0.018(4) Uani 0.54(2) 1 d . . P A 2
C1A C 1.3824(19) 0.8826(17) 0.0846(9) 0.051(5) Uani 1 1 d . . . . .
N3A N 1.3080(16) 0.9375(13) 0.0854(7) 0.052(5) Uani 1 1 d . . . . .
N3F N 1.1031(15) 0.6544(14) 0.5470(8) 0.055(5) Uani 1 1 d . . . . .
H3F1 H 1.104827 0.721293 0.541630 0.083 Uiso 1 1 calc R U . . .
H3F2 H 1.146923 0.658802 0.576847 0.083 Uiso 1 1 calc R U . . .
H3F3 H 1.126463 0.627677 0.516018 0.083 Uiso 1 1 calc R U . . .
C6A C 1.1896(15) 0.8529(13) 0.1691(8) 0.042(4) Uani 1 1 d . . . . .
H6AA H 1.262844 0.886848 0.188120 0.050 Uiso 1 1 calc R U . . .
C2F C 1.0011(17) 0.5885(14) 0.5565(8) 0.042(4) Uani 1 1 d . . . . .
C6B C -0.2459(14) 0.4367(14) 1.0195(8) 0.046(5) Uani 1 1 d . . . . .
H6BA H -0.283786 0.450267 1.053349 0.055 Uiso 1 1 calc R U . . .
C7G C 0.0448(12) -0.0470(13) 0.4319(8) 0.035(4) Uani 1 1 d . . . . .
H7GA H 0.038584 -0.044281 0.390587 0.042 Uiso 1 1 calc R U . . .
O5X O 1.2478(12) 0.5928(15) 0.3492(8) 0.077(5) Uani 1 1 d . . . . .
C9F C 0.5152(15) 0.4932(16) 0.6533(9) 0.044(4) Uani 1 1 d . . . . .
H9FA H 0.464616 0.485040 0.621449 0.052 Uiso 1 1 calc R U . . .
H9FB H 0.475783 0.490819 0.688258 0.052 Uiso 1 1 calc R U . . .
C4B C 0.0407(18) 0.4380(16) 1.0265(8) 0.052(5) Uani 1 1 d . . . . .
H4BA H 0.083358 0.405454 1.006750 0.062 Uiso 1 1 calc R U . . .
C4G C 0.3415(15) -0.0527(15) 0.4988(7) 0.038(4) Uani 1 1 d . . . . .
H4GA H 0.309295 -0.092182 0.464520 0.046 Uiso 1 1 calc R U . . .
O3E O 0.5189(15) -0.4488(14) 0.5216(8) 0.079(5) Uani 1 1 d . U . . .
H3EB H 0.566088 -0.441973 0.546240 0.118 Uiso 1 1 calc R U . . .
O2AX O 1.1279(14) 0.9260(13) 0.0904(6) 0.061(4) Uani 1 1 d . . . . .
C5E C 0.4802(16) -0.3740(14) 0.4323(8) 0.040(4) Uani 1 1 d . . . . .
H5EA H 0.473786 -0.429905 0.400951 0.048 Uiso 1 1 calc R U . . .
C5G C 0.1694(12) -0.0157(12) 0.5119(7) 0.031(3) Uani 1 1 d . . . . .
H5GA H 0.134158 0.008822 0.543821 0.037 Uiso 1 1 calc R U . . .
O1AX O 1.3589(13) 0.7882(12) 0.0980(7) 0.064(4) Uani 1 1 d . . . . .
C3E C 0.7416(18) -0.2387(15) 0.2747(8) 0.044(4) Uani 1 1 d . . . . .
C8B C -0.3506(13) 0.3061(13) 0.9416(7) 0.034(3) Uani 1 1 d . . . . .
H8BA H -0.426816 0.300206 0.946793 0.040 Uiso 1 1 calc R U . . .
C1D C 0.2730(14) 1.3145(16) 1.1303(8) 0.040(4) Uani 1 1 d . . . . .
C3F C 0.9098(16) 0.6209(13) 0.5618(8) 0.040(4) Uani 1 1 d . . . . .
H3FB H 0.916385 0.692275 0.556264 0.048 Uiso 1 1 calc R U . . .
C6C C 1.0170(14) 1.0949(14) 0.7312(7) 0.037(4) Uani 1 1 d . . . . .
H6CA H 0.975614 1.031853 0.752583 0.044 Uiso 1 1 calc R U . . .
C4D C 0.3732(14) 1.3582(13) 1.0241(7) 0.033(3) Uani 1 1 d . . . . .
C11B C -0.2626(15) 0.5020(14) 0.9724(8) 0.039(4) Uani 1 1 d . . . . .
H11A H -0.197412 0.569425 0.968709 0.047 Uiso 1 1 calc R U . . .
C1C C 1.2263(14) 1.1861(14) 0.7353(8) 0.038(4) Uani 1 1 d . . . . .
H1CA H 1.226421 1.166950 0.696414 0.045 Uiso 1 1 calc R U . . .
C8D C 0.2295(15) 1.4053(16) 1.2194(7) 0.041(4) Uani 1 1 d . . . . .
H8DA H 0.305932 1.456325 1.223098 0.049 Uiso 1 1 calc R U . . .
H8DB H 0.188687 1.438377 1.197752 0.049 Uiso 1 1 calc R U . . .
C2E C 0.7903(19) -0.2039(15) 0.3291(10) 0.053(6) Uani 1 1 d . . . . .
H2EB H 0.866503 -0.178776 0.334785 0.064 Uiso 1 1 calc R U . . .
C4E C 0.7220(16) -0.2076(14) 0.3748(8) 0.041(4) Uani 1 1 d . . . . .
H4EB H 0.753393 -0.181790 0.411167 0.050 Uiso 1 1 calc R U . . .
C8G C 0.0495(16) -0.1557(15) 0.4463(9) 0.046(5) Uani 1 1 d . . . . .
H8GA H -0.023618 -0.214332 0.448452 0.055 Uiso 1 1 calc R U . . .
C2A C 1.522(2) 1.0583(16) 0.0598(8) 0.060(7) Uani 1 1 d . . . . .
C4A C 1.330(2) 1.0446(19) 0.0718(8) 0.066(7) Uani 1 1 d . . . . .
H4AA H 1.275560 1.073323 0.070546 0.080 Uiso 1 1 calc R U . . .
C7A C 1.115(2) 0.9081(17) 0.1900(9) 0.065(7) Uani 1 1 d . . . . .
H7AA H 1.160997 0.985727 0.200745 0.078 Uiso 1 1 calc R U . . .
C3G C 0.4397(15) -0.0544(16) 0.5172(7) 0.041(4) Uani 1 1 d . . . . .
H3GB H 0.490524 -0.035586 0.486344 0.049 Uiso 1 1 calc R U . . .
H3GC H 0.427686 -0.129290 0.525183 0.049 Uiso 1 1 calc R U . . .
C5D C 0.2574(13) 1.2967(14) 1.0236(7) 0.032(3) Uani 1 1 d . . . . .
C7D C 0.2224(15) 1.2936(18) 1.1863(8) 0.048(5) Uani 1 1 d . . . . .
H7DA H 0.260579 1.258904 1.208589 0.058 Uiso 1 1 calc R U . . .
H7DB H 0.145756 1.243735 1.180983 0.058 Uiso 1 1 calc R U . . .
C6D C 0.2100(14) 1.2770(15) 1.0759(9) 0.045(4) Uani 1 1 d . . . . .
H6DA H 0.134234 1.237826 1.076720 0.053 Uiso 1 1 calc R U . . .
C5B C -0.0653(17) 0.4131(15) 1.0111(7) 0.043(4) Uani 1 1 d . . . . .
H5BA H -0.097868 0.357708 0.982021 0.051 Uiso 1 1 calc R U . . .
C9C C 0.9787(15) 1.0832(16) 0.6269(9) 0.047(5) Uani 1 1 d . . . . .
H9CA H 0.950846 1.020501 0.597908 0.057 Uiso 1 1 calc R U . . .
C8C C 0.8819(15) 1.1030(15) 0.6584(10) 0.052(5) Uani 1 1 d . . . . .
H8CA H 0.853530 1.149060 0.637519 0.062 Uiso 1 1 calc R U . . .
N2B N 0.1829(15) 0.5461(15) 1.0997(8) 0.059(5) Uani 1 1 d . . . . .
H2B1 H 0.220019 0.509533 1.081823 0.089 Uiso 1 1 calc R U . . .
H2B2 H 0.219805 0.618205 1.098344 0.089 Uiso 1 1 calc R U . . .
H2B3 H 0.175095 0.530151 1.135866 0.089 Uiso 1 1 calc R U . . .
C3D C 0.4359(16) 1.3976(19) 1.0740(8) 0.052(5) Uani 1 1 d . . . . .
H3DA H 0.510498 1.442139 1.073409 0.062 Uiso 1 1 calc R U . . .
C8E C 0.7088(18) -0.2079(15) 0.5401(8) 0.047(5) Uani 1 1 d . . . . .
H8EA H 0.710973 -0.253830 0.570049 0.056 Uiso 1 1 calc R U . . .
H8EB H 0.762772 -0.210251 0.512472 0.056 Uiso 1 1 calc R U . . .
C7E C 0.5983(15) -0.2531(13) 0.5121(8) 0.036(4) Uani 1 1 d . . . . .
H7EA H 0.542468 -0.250603 0.539123 0.044 Uiso 1 1 calc R U . . .
C3A C 1.436(2) 1.1046(15) 0.0606(9) 0.070(8) Uani 1 1 d . . . . .
H3AB H 1.455769 1.177877 0.053052 0.084 Uiso 1 1 calc R U . . .
O1B O -0.2475(14) 0.2094(11) 0.8978(7) 0.070(5) Uani 1 1 d . . . . .
H1BA H -0.253119 0.152162 0.879154 0.106 Uiso 1 1 calc R U . . .
N2E N 0.7946(17) -0.2408(17) 0.2279(8) 0.072(6) Uani 1 1 d . . . . .
H2E1 H 0.746589 -0.266032 0.198376 0.108 Uiso 1 1 calc R U . . .
H2E2 H 0.841926 -0.173008 0.222805 0.108 Uiso 1 1 calc R U . . .
H2E3 H 0.831453 -0.284931 0.230827 0.108 Uiso 1 1 calc R U . . .
O4AX O 1.0498(14) 0.8681(12) 0.2353(7) 0.068(5) Uani 1 1 d . . . . .
H4AB H 1.089210 0.873075 0.263390 0.102 Uiso 1 1 calc R U . . .
C12B C -0.3543(17) 0.2067(13) 0.9105(8) 0.045(5) Uani 1 1 d . . . . .
H12A H -0.391309 0.144768 0.932793 0.054 Uiso 1 1 calc R U . . .
H12B H -0.397114 0.195227 0.875229 0.054 Uiso 1 1 calc R U . . .
C9G C 0.123(3) -0.184(3) 0.3979(15) 0.109(11) Uani 1 1 d . U . . .
H9GA H 0.088473 -0.193495 0.360322 0.131 Uiso 1 1 calc R U . . .
H9GB H 0.196467 -0.126527 0.398407 0.131 Uiso 1 1 calc R U . . .
C5A C 1.1948(18) 0.8701(18) 0.1039(8) 0.055(6) Uani 1 1 d . . . . .
H5AA H 1.168124 0.797892 0.082048 0.066 Uiso 1 1 calc R U . . .
C8A C 1.043(2) 0.9041(17) 0.1362(10) 0.063(7) Uani 1 1 d . . . . .
H8AA H 0.989926 0.828094 0.128564 0.076 Uiso 1 1 calc R U . . .
C2D C 0.3835(16) 1.3684(18) 1.1265(8) 0.049(5) Uani 1 1 d . . . . .
H2DB H 0.427296 1.387297 1.159870 0.059 Uiso 1 1 calc R U . . .
C9A C 0.981(3) 0.981(2) 0.1308(13) 0.091(10) Uani 1 1 d . . . . .
H9AA H 0.933284 0.973574 0.162893 0.110 Uiso 1 1 calc R U . . .
H9AB H 1.034418 1.056266 0.133440 0.110 Uiso 1 1 calc R U . . .
O5AX O 0.925(2) 0.963(2) 0.0862(12) 0.133(9) Uani 1 1 d . U . . .
O7X O 0.8140(15) 1.0210(18) 0.8652(10) 0.108(8) Uani 1 1 d . . . . .
O8X O -0.0801(14) 0.8210(14) 0.6590(8) 0.079(5) Uani 1 1 d . . . . .
O5G O 0.127(3) -0.285(3) 0.4143(14) 0.189(14) Uani 1 1 d . U . . .
H5GB H 0.161322 -0.307355 0.391122 0.283 Uiso 1 1 calc R U . . .
O9X O 1.2083(15) 0.4958(16) 0.5683(9) 0.088(6) Uani 1 1 d . . . . .
O10X O 0.200(2) 0.014(2) 0.3159(10) 0.117(8) Uani 1 1 d . U . . .
O11X O 1.301(2) 0.367(2) 0.5023(10) 0.122(8) 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
W1 O23 1.720(10) . ?
W1 O7 1.899(11) . ?
W1 O20 1.915(10) . ?
W1 O6 1.937(10) . ?
W1 O22 1.946(10) . ?
W1 O2 2.375(10) . ?
W1A O36A 1.709(10) . ?
W1A O2A 1.920(10) . ?
W1A O21A 1.931(10) . ?
W1A O5A 1.939(11) . ?
W1A O31A 1.955(9) . ?
W1A O37A 2.350(8) . ?
W2 O25 1.718(11) . ?
W2 O14 1.911(10) . ?
W2 O13 1.921(11) . ?
W2 O18 1.926(10) . ?
W2 O20 1.949(11) . ?
W2 O2 2.356(9) . ?
W2A O28A 1.725(12) . ?
W2A O41A 1.902(11) . ?
W2A O4A 1.912(10) . ?
W2A O16A 1.936(11) . ?
W2A O33A 1.943(10) . ?
W2A O39A 2.336(9) . ?
W3A O15A 1.700(11) . ?
W3A O7A 1.917(9) . ?
W3A O41A 1.933(10) . ?
W3A O11A 1.937(10) . ?
W3A O21A 1.942(9) . ?
W3A O37A 2.394(8) . ?
W4A O32A 1.732(10) . ?
W4A O31A 1.900(9) . ?
W4A O9A 1.905(10) . ?
W4A O11A 1.939(10) . ?
W4A O20A 1.942(11) . ?
W4A O37A 2.357(9) . ?
W3 O17 1.713(10) . ?
W3 O6 1.892(11) . ?
W3 O5 1.925(10) . ?
W3 O30 1.931(10) . ?
W3 O36 1.963(11) . ?
W3 O1 2.359(9) . ?
W5A O14A 1.705(10) . ?
W5A O7A 1.918(10) . ?
W5A O18A 1.932(10) . ?
W5A O4A 1.932(10) . ?
W5A O30A 1.940(10) . ?
W5A O40A 2.363(9) . ?
W6A O22A 1.731(10) . ?
W6A O33A 1.905(11) . ?
W6A O27A 1.911(11) . ?
W6A O2A 1.917(10) . ?
W6A O6A 1.925(10) . ?
W6A O39A 2.386(9) . ?
W4 O19 1.699(11) . ?
W4 O13 1.908(10) . ?
W4 O27 1.927(11) . ?
W4 O28 1.942(10) . ?
W4 O37 1.944(10) . ?
W4 O140 2.378(9) . ?
W5 O34 1.747(11) . ?
W5 O5 1.914(10) . ?
W5 O16 1.929(11) . ?
W5 O7 1.934(11) . ?
W5 O27 1.940(10) . ?
W5 O140 2.346(9) . ?
W7A O17A 1.703(10) . ?
W7A O10A 1.896(10) . ?
W7A O9A 1.924(11) . ?
W7A O34A 1.929(10) . ?
W7A O18A 1.940(10) . ?
W7A O40A 2.363(9) . ?
W8A O29A 1.722(11) . ?
W8A O5A 1.884(11) . ?
W8A O6A 1.914(10) . ?
W8A O25A 1.927(10) . ?
W8A O35A 1.932(10) . ?
W8A O26A 2.357(9) . ?
W6 O4 1.742(12) . ?
W6 O9 1.879(10) . ?
W6 O22 1.922(10) . ?
W6 O21 1.938(10) . ?
W6 O18 1.955(10) . ?
W6 O2 2.357(9) . ?
W7 O35 1.707(10) . ?
W7 O21 1.889(11) . ?
W7 O12 1.910(10) . ?
W7 O15 1.924(10) . ?
W7 O29 1.934(10) . ?
W7 O3 2.343(9) . ?
W9A O12A 1.711(12) . ?
W9A O1A 1.870(10) . ?
W9A O3A 1.937(11) . ?
W9A O16A 1.937(11) . ?
W9A O27A 1.968(10) . ?
W9A O39A 2.360(9) . ?
W8 O31 1.714(11) . ?
W8 O36 1.893(11) . ?
W8 O8 1.909(11) . ?
W8 O26 1.923(10) . ?
W8 O10 1.931(10) . ?
W8 O1 2.352(10) . ?
W9 O38 1.728(10) . ?
W9 O30 1.930(11) . ?
W9 O12 1.935(10) . ?
W9 O26 1.936(10) . ?
W9 O9 1.952(10) . ?
W9 O1 2.363(10) . ?
W10A O38A 1.709(11) . ?
W10A O30A 1.911(10) . ?
W10A O34A 1.925(10) . ?
W10A O8A 1.926(11) . ?
W10A O1A 1.964(11) . ?
W10A O40A 2.388(9) . ?
W11A O24A 1.715(11) . ?
W11A O20A 1.872(11) . ?
W11A O25A 1.914(10) . ?
W11A O19A 1.929(10) . ?
W11A O10A 1.930(10) . ?
W11A O26A 2.358(9) . ?
W10 O33 1.708(11) . ?
W10 O11 1.916(10) . ?
W10 O16 1.916(11) . ?
W10 O28 1.917(10) . ?
W10 O8 1.934(10) . ?
W10 O140 2.341(9) . ?
W11 O32 1.708(11) . ?
W11 O37 1.878(10) . ?
W11 O24 1.910(10) . ?
W11 O14 1.920(11) . ?
W11 O29 1.943(11) . ?
W11 O3 2.378(9) . ?
W12A O23A 1.706(11) . ?
W12A O8A 1.900(11) . ?
W12A O35A 1.936(10) . ?
W12A O19A 1.943(10) . ?
W12A O3A 1.946(11) . ?
W12A O26A 2.353(10) . ?
W12 O39 1.714(10) . ?
W12 O11 1.907(10) . ?
W12 O15 1.920(10) . ?
W12 O10 1.923(10) . ?
W12 O24 1.947(10) . ?
W12 O3 2.342(9) . ?
Si1A O40A 1.612(10) . ?
Si1A O37A 1.613(9) . ?
Si1A O39A 1.640(10) . ?
Si1A O26A 1.644(10) . ?
Si1 O1 1.631(10) . ?
Si1 O140 1.634(10) . ?
Si1 O3 1.636(9) . ?
Si1 O2 1.638(10) . ?
C02B O5E 1.414(19) . ?
C02B N1E 1.50(2) . ?
C02B C5E 1.54(2) . ?
C2B N3B 1.29(2) . ?
C2B N2B 1.30(2) . ?
C2B C4B 1.44(3) . ?
O5B C3B 1.19(2) . ?
N3G C2G 1.30(2) . ?
N1G C4G 1.35(2) . ?
N1G C1G 1.393(19) . ?
N1G C5G 1.533(19) . ?
O1F C1F 1.241(19) . ?
O1G C1G 1.195(18) . ?
O4C C6C 1.43(2) . ?
O4C C9C 1.50(2) . ?
N2G C2G 1.35(2) . ?
N2G C1G 1.37(2) . ?
N2C C5C 1.37(2) . ?
N2C C3C 1.42(2) . ?
O1E C1E 1.19(2) . ?
O3G C7G 1.41(2) . ?
N1F C1F 1.35(2) . ?
N1F C4F 1.38(2) . ?
N1F C5F 1.47(2) . ?
O4G C5G 1.439(18) . ?
O4G C8G 1.46(2) . ?
O1C C5C 1.21(2) . ?
O5E C7E 1.48(2) . ?
N1C C5C 1.38(2) . ?
N1C C1C 1.40(2) . ?
N1C C6C 1.49(2) . ?
O2F C6F 1.452(18) . ?
O4F C5F 1.43(2) . ?
O4F C8F 1.428(19) . ?
N1E C4E 1.38(2) . ?
N1E C1E 1.41(2) . ?
O3C C8C 1.37(2) . ?
O2D C4D 1.41(2) . ?
N2F C2F 1.35(2) . ?
N2F C1F 1.38(2) . ?
O3F C7F 1.430(18) . ?
C8F C7F 1.50(2) . ?
C8F C9F 1.51(2) . ?
C1E N3E 1.41(2) . ?
C7F C6F 1.51(2) . ?
N3B C3B 1.43(3) . ?
N3C C3C 1.31(2) . ?
C4C C1C 1.33(2) . ?
C4C C3C 1.36(2) . ?
O4B C6B 1.441(19) . ?
O4B C8B 1.50(2) . ?
C2G C3G 1.48(2) . ?
C7C O2C 1.41(2) . ?
C7C C6C 1.61(2) . ?
C7C C8C 1.72(3) . ?
O2E C5E 1.46(2) . ?
C3B N1B 1.36(2) . ?
N2A C2A 1.39(2) . ?
N2A C1A 1.40(3) . ?
C4F C3F 1.33(3) . ?
O4E C8E 1.38(2) . ?
C6F C5F 1.54(2) . ?
N3E C3E 1.42(3) . ?
C6G O2G 1.37(2) . ?
C6G C7G 1.50(2) . ?
C6G C5G 1.57(2) . ?
O5C C10C 1.43(2) . ?
O2B C11B 1.43(2) . ?
N1D C8D 1.54(2) . ?
N1A C2A 1.36(3) . ?
O5F C9F 1.43(2) . ?
C10C C9C 1.64(3) . ?
O3AX C6A 1.41(2) . ?
O1D C5D 1.32(2) . ?
C6E O3E 1.44(2) . ?
C6E C7E 1.52(2) . ?
C6E C5E 1.57(2) . ?
O3B C10B 1.38(2) . ?
C10B C8B 1.55(2) . ?
C10B C11B 1.60(2) . ?
N1B C5B 1.33(2) . ?
N1B C6B 1.51(2) . ?
C1A O1AX 1.23(2) . ?
C1A N3A 1.42(3) . ?
N3A C4A 1.39(3) . ?
N3A C5A 1.50(2) . ?
N3F C2F 1.32(2) . ?
C6A C7A 1.49(3) . ?
C6A C5A 1.57(2) . ?
C2F C3F 1.42(3) . ?
C6B C11B 1.52(3) . ?
C7G C8G 1.52(2) . ?
C4B C5B 1.34(3) . ?
C4G C3G 1.36(2) . ?
O2AX C5A 1.39(3) . ?
O2AX C8A 1.52(3) . ?
C3E N2E 1.31(2) . ?
C3E C2E 1.39(3) . ?
C8B C12B 1.43(2) . ?
C1D C2D 1.36(2) . ?
C1D C6D 1.46(2) . ?
C1D C7D 1.48(2) . ?
C4D C3D 1.38(2) . ?
C4D C5D 1.42(2) . ?
C8D C7D 1.58(3) . ?
C2E C4E 1.39(3) . ?
C8G C9G 1.60(4) . ?
C2A C3A 1.47(4) . ?
C4A C3A 1.35(3) . ?
C7A O4AX 1.38(2) . ?
C7A C8A 1.56(3) . ?
C5D C6D 1.38(2) . ?
C9C C8C 1.57(3) . ?
C3D C2D 1.42(3) . ?
C8E C7E 1.47(3) . ?
O1B C12B 1.42(2) . ?
C9G O5G 1.43(4) . ?
C8A C9A 1.53(4) . ?
C9A O5AX 1.24(3) . ?

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
O23 W1 O7 103.0(5) . . ?
O23 W1 O20 101.6(5) . . ?
O7 W1 O20 90.2(5) . . ?
O23 W1 O6 101.3(5) . . ?
O7 W1 O6 86.3(5) . . ?
O20 W1 O6 157.1(4) . . ?
O23 W1 O22 98.8(5) . . ?
O7 W1 O22 158.0(4) . . ?
O20 W1 O22 87.5(5) . . ?
O6 W1 O22 87.3(4) . . ?
O23 W1 O2 170.9(5) . . ?
O7 W1 O2 84.5(4) . . ?
O20 W1 O2 73.0(4) . . ?
O6 W1 O2 84.2(4) . . ?
O22 W1 O2 73.9(4) . . ?
O36A W1A O2A 102.6(5) . . ?
O36A W1A O21A 99.3(5) . . ?
O2A W1A O21A 89.9(4) . . ?
O36A W1A O5A 102.2(5) . . ?
O2A W1A O5A 86.3(4) . . ?
O21A W1A O5A 158.4(4) . . ?
O36A W1A O31A 98.5(5) . . ?
O2A W1A O31A 158.8(4) . . ?
O21A W1A O31A 86.6(4) . . ?
O5A W1A O31A 89.3(4) . . ?
O36A W1A O37A 169.2(4) . . ?
O2A W1A O37A 86.0(4) . . ?
O21A W1A O37A 74.0(3) . . ?
O5A W1A O37A 84.5(4) . . ?
O31A W1A O37A 72.9(3) . . ?
O25 W2 O14 101.5(5) . . ?
O25 W2 O13 102.6(5) . . ?
O14 W2 O13 85.8(4) . . ?
O25 W2 O18 99.5(5) . . ?
O14 W2 O18 90.0(5) . . ?
O13 W2 O18 157.8(4) . . ?
O25 W2 O20 100.5(5) . . ?
O14 W2 O20 158.0(4) . . ?
O13 W2 O20 89.1(4) . . ?
O18 W2 O20 86.7(5) . . ?
O25 W2 O2 170.4(4) . . ?
O14 W2 O2 85.3(4) . . ?
O13 W2 O2 84.5(4) . . ?
O18 W2 O2 73.5(4) . . ?
O20 W2 O2 72.9(4) . . ?
O28A W2A O41A 102.8(5) . . ?
O28A W2A O4A 102.0(5) . . ?
O41A W2A O4A 86.8(4) . . ?
O28A W2A O16A 98.1(5) . . ?
O41A W2A O16A 159.1(4) . . ?
O4A W2A O16A 88.4(4) . . ?
O28A W2A O33A 99.7(5) . . ?
O41A W2A O33A 90.9(4) . . ?
O4A W2A O33A 158.1(4) . . ?
O16A W2A O33A 86.1(4) . . ?
O28A W2A O39A 169.0(4) . . ?
O41A W2A O39A 86.0(4) . . ?
O4A W2A O39A 84.8(4) . . ?
O16A W2A O39A 73.4(4) . . ?
O33A W2A O39A 73.3(4) . . ?
O15A W3A O7A 102.0(5) . . ?
O15A W3A O41A 101.2(5) . . ?
O7A W3A O41A 86.2(4) . . ?
O15A W3A O11A 100.7(5) . . ?
O7A W3A O11A 88.4(4) . . ?
O41A W3A O11A 158.1(4) . . ?
O15A W3A O21A 101.4(5) . . ?
O7A W3A O21A 156.5(4) . . ?
O41A W3A O21A 88.0(4) . . ?
O11A W3A O21A 88.6(4) . . ?
O15A W3A O37A 171.7(4) . . ?
O7A W3A O37A 84.0(4) . . ?
O41A W3A O37A 84.7(4) . . ?
O11A W3A O37A 73.6(3) . . ?
O21A W3A O37A 72.8(4) . . ?
O32A W4A O31A 101.5(5) . . ?
O32A W4A O9A 100.7(5) . . ?
O31A W4A O9A 157.7(4) . . ?
O32A W4A O11A 98.9(5) . . ?
O31A W4A O11A 88.8(4) . . ?
O9A W4A O11A 86.4(4) . . ?
O32A W4A O20A 102.8(5) . . ?
O31A W4A O20A 90.2(4) . . ?
O9A W4A O20A 86.2(4) . . ?
O11A W4A O20A 158.1(4) . . ?
O32A W4A O37A 171.7(4) . . ?
O31A W4A O37A 73.7(4) . . ?
O9A W4A O37A 84.1(4) . . ?
O11A W4A O37A 74.4(3) . . ?
O20A W4A O37A 84.3(4) . . ?
O17 W3 O6 101.5(5) . . ?
O17 W3 O5 101.2(5) . . ?
O6 W3 O5 85.7(4) . . ?
O17 W3 O30 100.1(5) . . ?
O6 W3 O30 90.7(4) . . ?
O5 W3 O30 158.7(4) . . ?
O17 W3 O36 100.0(5) . . ?
O6 W3 O36 158.4(4) . . ?
O5 W3 O36 88.9(4) . . ?
O30 W3 O36 86.7(5) . . ?
O17 W3 O1 170.8(4) . . ?
O6 W3 O1 85.6(4) . . ?
O5 W3 O1 84.9(4) . . ?
O30 W3 O1 73.8(4) . . ?
O36 W3 O1 73.1(4) . . ?
O14A W5A O7A 102.0(5) . . ?
O14A W5A O18A 100.7(5) . . ?
O7A W5A O18A 87.2(4) . . ?
O14A W5A O4A 101.4(5) . . ?
O7A W5A O4A 86.5(4) . . ?
O18A W5A O4A 157.9(4) . . ?
O14A W5A O30A 100.8(5) . . ?
O7A W5A O30A 157.2(4) . . ?
O18A W5A O30A 88.0(4) . . ?
O4A W5A O30A 89.6(4) . . ?
O14A W5A O40A 171.8(4) . . ?
O7A W5A O40A 83.4(4) . . ?
O18A W5A O40A 73.2(4) . . ?
O4A W5A O40A 85.1(4) . . ?
O30A W5A O40A 73.9(4) . . ?
O22A W6A O33A 101.9(5) . . ?
O22A W6A O27A 101.1(5) . . ?
O33A W6A O27A 88.9(4) . . ?
O22A W6A O2A 101.7(5) . . ?
O33A W6A O2A 88.2(4) . . ?
O27A W6A O2A 157.2(4) . . ?
O22A W6A O6A 101.1(5) . . ?
O33A W6A O6A 156.9(4) . . ?
O27A W6A O6A 88.6(4) . . ?
O2A W6A O6A 85.4(4) . . ?
O22A W6A O39A 172.3(4) . . ?
O33A W6A O39A 72.7(4) . . ?
O27A W6A O39A 73.6(4) . . ?
O2A W6A O39A 83.9(4) . . ?
O6A W6A O39A 84.5(4) . . ?
O19 W4 O13 102.4(5) . . ?
O19 W4 O27 101.0(5) . . ?
O13 W4 O27 89.5(5) . . ?
O19 W4 O28 100.9(5) . . ?
O13 W4 O28 156.6(4) . . ?
O27 W4 O28 88.8(4) . . ?
O19 W4 O37 101.4(5) . . ?
O13 W4 O37 84.9(4) . . ?
O27 W4 O37 157.6(4) . . ?
O28 W4 O37 87.8(4) . . ?
O19 W4 O140 171.3(5) . . ?
O13 W4 O140 84.4(4) . . ?
O27 W4 O140 73.4(4) . . ?
O28 W4 O140 72.7(4) . . ?
O37 W4 O140 84.5(4) . . ?
O34 W5 O5 102.7(5) . . ?
O34 W5 O16 100.4(5) . . ?
O5 W5 O16 91.0(4) . . ?
O34 W5 O7 101.8(5) . . ?
O5 W5 O7 85.4(4) . . ?
O16 W5 O7 157.8(4) . . ?
O34 W5 O27 98.0(5) . . ?
O5 W5 O27 159.2(4) . . ?
O16 W5 O27 87.0(5) . . ?
O7 W5 O27 88.6(5) . . ?
O34 W5 O140 169.2(4) . . ?
O5 W5 O140 85.7(4) . . ?
O16 W5 O140 72.4(4) . . ?
O7 W5 O140 85.4(4) . . ?
O27 W5 O140 73.9(4) . . ?
O17A W7A O10A 101.9(5) . . ?
O17A W7A O9A 100.6(5) . . ?
O10A W7A O9A 86.3(4) . . ?
O17A W7A O34A 101.0(5) . . ?
O10A W7A O34A 89.3(4) . . ?
O9A W7A O34A 158.4(4) . . ?
O17A W7A O18A 99.9(5) . . ?
O10A W7A O18A 158.2(4) . . ?
O9A W7A O18A 88.6(4) . . ?
O34A W7A O18A 87.7(4) . . ?
O17A W7A O40A 171.3(4) . . ?
O10A W7A O40A 85.4(4) . . ?
O9A W7A O40A 84.4(4) . . ?
O34A W7A O40A 74.2(4) . . ?
O18A W7A O40A 73.0(4) . . ?
O29A W8A O5A 102.8(5) . . ?
O29A W8A O6A 101.5(5) . . ?
O5A W8A O6A 85.1(4) . . ?
O29A W8A O25A 101.2(5) . . ?
O5A W8A O25A 88.9(4) . . ?
O6A W8A O25A 157.3(4) . . ?
O29A W8A O35A 99.6(5) . . ?
O5A W8A O35A 157.6(4) . . ?
O6A W8A O35A 89.1(4) . . ?
O25A W8A O35A 88.1(4) . . ?
O29A W8A O26A 170.9(5) . . ?
O5A W8A O26A 84.5(4) . . ?
O6A W8A O26A 84.4(4) . . ?
O25A W8A O26A 73.2(4) . . ?
O35A W8A O26A 73.4(4) . . ?
O4 W6 O9 102.2(5) . . ?
O4 W6 O22 100.3(5) . . ?
O9 W6 O22 90.9(4) . . ?
O4 W6 O21 102.0(5) . . ?
O9 W6 O21 85.3(4) . . ?
O22 W6 O21 157.6(4) . . ?
O4 W6 O18 98.7(5) . . ?
O9 W6 O18 158.9(4) . . ?
O22 W6 O18 88.7(5) . . ?
O21 W6 O18 87.0(4) . . ?
O4 W6 O2 170.2(5) . . ?
O9 W6 O2 86.5(4) . . ?
O22 W6 O2 74.8(4) . . ?
O21 W6 O2 83.0(4) . . ?
O18 W6 O2 73.0(4) . . ?
O35 W7 O21 102.5(5) . . ?
O35 W7 O12 102.6(5) . . ?
O21 W7 O12 86.1(4) . . ?
O35 W7 O15 100.0(5) . . ?
O21 W7 O15 157.5(4) . . ?
O12 W7 O15 87.5(4) . . ?
O35 W7 O29 99.5(5) . . ?
O21 W7 O29 89.6(5) . . ?
O12 W7 O29 158.0(4) . . ?
O15 W7 O29 88.2(5) . . ?
O35 W7 O3 170.4(5) . . ?
O21 W7 O3 84.3(4) . . ?
O12 W7 O3 84.5(4) . . ?
O15 W7 O3 73.6(4) . . ?
O29 W7 O3 73.5(4) . . ?
O12A W9A O1A 103.1(6) . . ?
O12A W9A O3A 103.3(6) . . ?
O1A W9A O3A 87.9(5) . . ?
O12A W9A O16A 98.7(6) . . ?
O1A W9A O16A 91.1(4) . . ?
O3A W9A O16A 157.6(4) . . ?
O12A W9A O27A 98.6(6) . . ?
O1A W9A O27A 158.3(4) . . ?
O3A W9A O27A 85.4(4) . . ?
O16A W9A O27A 87.3(4) . . ?
O12A W9A O39A 168.2(5) . . ?
O1A W9A O39A 85.5(4) . . ?
O3A W9A O39A 84.9(4) . . ?
O16A W9A O39A 72.8(4) . . ?
O27A W9A O39A 73.3(4) . . ?
O31 W8 O36 99.5(5) . . ?
O31 W8 O8 101.6(5) . . ?
O36 W8 O8 91.2(4) . . ?
O31 W8 O26 99.8(5) . . ?
O36 W8 O26 87.9(4) . . ?
O8 W8 O26 158.4(4) . . ?
O31 W8 O10 101.9(5) . . ?
O36 W8 O10 158.7(4) . . ?
O8 W8 O10 85.4(4) . . ?
O26 W8 O10 87.6(4) . . ?
O31 W8 O1 171.3(5) . . ?
O36 W8 O1 74.4(4) . . ?
O8 W8 O1 84.9(4) . . ?
O26 W8 O1 74.1(4) . . ?
O10 W8 O1 84.3(4) . . ?
O38 W9 O30 101.9(5) . . ?
O38 W9 O12 101.0(5) . . ?
O30 W9 O12 157.1(4) . . ?
O38 W9 O26 100.1(5) . . ?
O30 W9 O26 87.7(4) . . ?
O12 W9 O26 89.3(4) . . ?
O38 W9 O9 102.3(5) . . ?
O30 W9 O9 88.7(4) . . ?
O12 W9 O9 85.5(4) . . ?
O26 W9 O9 157.6(4) . . ?
O38 W9 O1 172.2(5) . . ?
O30 W9 O1 73.7(4) . . ?
O12 W9 O1 83.7(4) . . ?
O26 W9 O1 73.6(4) . . ?
O9 W9 O1 84.1(4) . . ?
O38A W10A O30A 99.8(5) . . ?
O38A W10A O34A 101.5(5) . . ?
O30A W10A O34A 89.1(4) . . ?
O38A W10A O8A 102.8(5) . . ?
O30A W10A O8A 157.2(4) . . ?
O34A W10A O8A 89.7(4) . . ?
O38A W10A O1A 101.5(5) . . ?
O30A W10A O1A 88.1(4) . . ?
O34A W10A O1A 157.0(4) . . ?
O8A W10A O1A 84.3(4) . . ?
O38A W10A O40A 171.7(5) . . ?
O30A W10A O40A 73.7(4) . . ?
O34A W10A O40A 73.6(4) . . ?
O8A W10A O40A 84.1(4) . . ?
O1A W10A O40A 83.7(4) . . ?
O24A W11A O20A 100.7(6) . . ?
O24A W11A O25A 100.2(5) . . ?
O20A W11A O25A 89.3(4) . . ?
O24A W11A O19A 100.3(5) . . ?
O20A W11A O19A 158.9(5) . . ?
O25A W11A O19A 88.3(5) . . ?
O24A W11A O10A 101.8(5) . . ?
O20A W11A O10A 84.7(4) . . ?
O25A W11A O10A 157.9(4) . . ?
O19A W11A O10A 89.7(4) . . ?
O24A W11A O26A 171.4(4) . . ?
O20A W11A O26A 85.1(4) . . ?
O25A W11A O26A 73.4(4) . . ?
O19A W11A O26A 74.1(4) . . ?
O10A W11A O26A 84.9(4) . . ?
O33 W10 O11 100.3(5) . . ?
O33 W10 O16 102.1(5) . . ?
O11 W10 O16 157.5(4) . . ?
O33 W10 O28 100.6(5) . . ?
O11 W10 O28 89.9(4) . . ?
O16 W10 O28 87.8(4) . . ?
O33 W10 O8 101.4(5) . . ?
O11 W10 O8 85.2(4) . . ?
O16 W10 O8 88.6(4) . . ?
O28 W10 O8 157.9(4) . . ?
O33 W10 O140 172.5(5) . . ?
O11 W10 O140 85.2(4) . . ?
O16 W10 O140 72.7(4) . . ?
O28 W10 O140 74.0(4) . . ?
O8 W10 O140 84.1(4) . . ?
O32 W11 O37 102.1(5) . . ?
O32 W11 O24 102.4(5) . . ?
O37 W11 O24 91.1(5) . . ?
O32 W11 O14 100.0(5) . . ?
O37 W11 O14 85.5(4) . . ?
O24 W11 O14 157.6(4) . . ?
O32 W11 O29 99.4(5) . . ?
O37 W11 O29 158.2(4) . . ?
O24 W11 O29 87.8(5) . . ?
O14 W11 O29 87.3(4) . . ?
O32 W11 O3 170.8(4) . . ?
O37 W11 O3 86.3(4) . . ?
O24 W11 O3 73.3(4) . . ?
O14 W11 O3 84.4(4) . . ?
O29 W11 O3 72.6(4) . . ?
O23A W12A O8A 103.7(6) . . ?
O23A W12A O35A 98.7(5) . . ?
O8A W12A O35A 157.5(4) . . ?
O23A W12A O19A 98.9(5) . . ?
O8A W12A O19A 90.0(5) . . ?
O35A W12A O19A 88.2(5) . . ?
O23A W12A O3A 103.2(5) . . ?
O8A W12A O3A 86.4(5) . . ?
O35A W12A O3A 86.9(4) . . ?
O19A W12A O3A 157.9(4) . . ?
O23A W12A O26A 169.3(5) . . ?
O8A W12A O26A 84.6(4) . . ?
O35A W12A O26A 73.4(4) . . ?
O19A W12A O26A 74.0(4) . . ?
O3A W12A O26A 83.9(4) . . ?
O39 W12 O11 102.0(5) . . ?
O39 W12 O15 100.2(5) . . ?
O11 W12 O15 157.8(4) . . ?
O39 W12 O10 100.7(5) . . ?
O11 W12 O10 86.7(4) . . ?
O15 W12 O10 89.2(4) . . ?
O39 W12 O24 101.2(5) . . ?
O11 W12 O24 87.2(4) . . ?
O15 W12 O24 88.6(5) . . ?
O10 W12 O24 158.1(4) . . ?
O39 W12 O3 171.8(4) . . ?
O11 W12 O3 84.2(4) . . ?
O15 W12 O3 73.7(4) . . ?
O10 W12 O3 84.9(4) . . ?
O24 W12 O3 73.5(4) . . ?
O40A Si1A O37A 109.1(5) . . ?
O40A Si1A O39A 109.1(5) . . ?
O37A Si1A O39A 109.6(5) . . ?
O40A Si1A O26A 110.0(5) . . ?
O37A Si1A O26A 109.1(5) . . ?
O39A Si1A O26A 110.0(5) . . ?
O1 Si1 O140 110.7(5) . . ?
O1 Si1 O3 108.9(5) . . ?
O140 Si1 O3 109.4(5) . . ?
O1 Si1 O2 109.1(5) . . ?
O140 Si1 O2 109.2(5) . . ?
O3 Si1 O2 109.4(5) . . ?
W2A O41A W3A 150.6(6) . . ?
W9A O1A W10A 151.7(6) . . ?
W6A O2A W1A 150.5(6) . . ?
W5 O5 W3 151.4(6) . . ?
W9A O3A W12A 148.3(6) . . ?
W3 O6 W1 151.1(6) . . ?
W1 O7 W5 151.0(6) . . ?
W8 O8 W10 152.6(6) . . ?
W2A O4A W5A 150.0(6) . . ?
W8A O5A W1A 151.7(6) . . ?
W8A O6A W6A 152.9(6) . . ?
W3A O7A W5A 151.5(6) . . ?
W6 O9 W9 151.7(6) . . ?
W12 O10 W8 150.3(6) . . ?
W12A O8A W10A 153.9(6) . . ?
W4A O9A W7A 150.0(6) . . ?
W7A O10A W11A 151.9(6) . . ?
W12 O11 W10 151.7(6) . . ?
W3A O11A W4A 121.3(5) . . ?
W7 O12 W9 151.1(5) . . ?
W4 O13 W2 151.8(6) . . ?
W2A O16A W9A 121.7(5) . . ?
W2 O14 W11 151.2(6) . . ?
W5A O18A W7A 122.1(5) . . ?
W12 O15 W7 121.4(5) . . ?
W10 O16 W5 122.8(6) . . ?
W2 O18 W6 121.6(5) . . ?
W11A O19A W12A 120.7(5) . . ?
W11A O20A W4A 152.4(6) . . ?
W1 O20 W2 122.6(6) . . ?
W7 O21 W6 152.6(6) . . ?
W1A O21A W3A 122.0(5) . . ?
W6 O22 W1 120.7(5) . . ?
W11 O24 W12 121.9(5) . . ?
W8 O26 W9 121.2(5) . . ?
W4 O27 W5 121.5(5) . . ?
W10 O28 W4 121.9(5) . . ?
W7 O29 W11 122.1(5) . . ?
W9 O30 W3 121.5(5) . . ?
O5E C02B N1E 108.7(13) . . ?
O5E C02B C5E 108.3(13) . . ?
N1E C02B C5E 110.4(13) . . ?
W11A O25A W8A 122.3(5) . . ?
Si1A O26A W12A 124.7(5) . . ?
Si1A O26A W8A 124.4(5) . . ?
W12A O26A W8A 91.6(3) . . ?
Si1A O26A W11A 124.0(5) . . ?
W12A O26A W11A 91.2(3) . . ?
W8A O26A W11A 91.1(3) . . ?
W6A O27A W9A 121.8(5) . . ?
W10A O30A W5A 122.0(5) . . ?
W4A O31A W1A 121.9(5) . . ?
W6A O33A W2A 122.7(5) . . ?
W8 O36 W3 121.4(5) . . ?
N3B C2B N2B 115.2(19) . . ?
N3B C2B C4B 117.4(19) . . ?
N2B C2B C4B 127.3(19) . . ?
W10A O34A W7A 121.9(5) . . ?
W8A O35A W12A 121.6(5) . . ?
W11 O37 W4 152.2(6) . . ?
Si1A O37A W1A 124.2(5) . . ?
Si1A O37A W4A 125.3(5) . . ?
W1A O37A W4A 91.4(3) . . ?
Si1A O37A W3A 124.0(4) . . ?
W1A O37A W3A 91.1(3) . . ?
W4A O37A W3A 90.6(3) . . ?
Si1A O39A W2A 125.1(5) . . ?
Si1A O39A W9A 123.4(5) . . ?
W2A O39A W9A 92.2(3) . . ?
Si1A O39A W6A 124.0(5) . . ?
W2A O39A W6A 91.3(3) . . ?
W9A O39A W6A 91.2(3) . . ?
Si1 O1 W8 124.0(5) . . ?
Si1 O1 W3 123.8(5) . . ?
W8 O1 W3 91.1(3) . . ?
Si1 O1 W9 125.8(5) . . ?
W8 O1 W9 91.0(3) . . ?
W3 O1 W9 91.0(3) . . ?
Si1 O2 W2 124.4(5) . . ?
Si1 O2 W6 124.1(5) . . ?
W2 O2 W6 91.9(3) . . ?
Si1 O2 W1 124.5(5) . . ?
W2 O2 W1 91.5(3) . . ?
W6 O2 W1 90.5(3) . . ?
Si1 O3 W12 124.6(5) . . ?
Si1 O3 W7 124.4(5) . . ?
W12 O3 W7 91.3(3) . . ?
Si1 O3 W11 123.7(5) . . ?
W12 O3 W11 91.2(3) . . ?
W7 O3 W11 91.8(3) . . ?
Si1A O40A W5A 125.4(5) . . ?
Si1A O40A W7A 124.3(5) . . ?
W5A O40A W7A 91.6(3) . . ?
Si1A O40A W10A 124.6(5) . . ?
W5A O40A W10A 90.3(3) . . ?
W7A O40A W10A 90.3(3) . . ?
Si1 O140 W10 124.1(5) . . ?
Si1 O140 W5 123.7(5) . . ?
W10 O140 W5 92.1(3) . . ?
Si1 O140 W4 124.7(5) . . ?
W10 O140 W4 91.3(3) . . ?
W5 O140 W4 91.2(3) . . ?
C4G N1G C1G 122.1(14) . . ?
C4G N1G C5G 120.0(13) . . ?
C1G N1G C5G 117.9(12) . . ?
C6C O4C C9C 115.9(14) . . ?
C2G N2G C1G 125.8(13) . . ?
C5C N2C C3C 121.4(14) . . ?
C1F N1F C4F 117.4(15) . . ?
C1F N1F C5F 118.6(14) . . ?
C4F N1F C5F 123.8(15) . . ?
C5G O4G C8G 109.6(12) . . ?
C02B O5E C7E 112.6(12) . . ?
C5C N1C C1C 120.2(14) . . ?
C5C N1C C6C 116.0(14) . . ?
C1C N1C C6C 122.4(14) . . ?
C5F O4F C8F 108.3(12) . . ?
C4E N1E C1E 123.4(16) . . ?
C4E N1E C02B 121.8(14) . . ?
C1E N1E C02B 114.7(14) . . ?
C2F N2F C1F 125.6(16) . . ?
O4F C8F C7F 106.5(12) . . ?
O4F C8F C9F 108.5(14) . . ?
C7F C8F C9F 116.2(14) . . ?
O1E C1E N1E 124.4(17) . . ?
O1E C1E N3E 121.2(18) . . ?
N1E C1E N3E 114.4(17) . . ?
O3F C7F C8F 114.0(12) . . ?
O3F C7F C6F 112.1(12) . . ?
C8F C7F C6F 100.6(12) . . ?
O1F C1F N1F 122.0(15) . . ?
O1F C1F N2F 120.5(15) . . ?
N1F C1F N2F 117.5(14) . . ?
C2B N3B C3B 126.4(17) . . ?
C1C C4C C3C 118.4(17) . . ?
C6B O4B C8B 111.2(13) . . ?
N3G C2G N2G 121.8(16) . . ?
N3G C2G C3G 121.1(16) . . ?
N2G C2G C3G 117.1(14) . . ?
O2C C7C C6C 111.0(13) . . ?
O2C C7C C8C 108.3(14) . . ?
C6C C7C C8C 97.0(12) . . ?
O1G C1G N2G 121.5(14) . . ?
O1G C1G N1G 123.3(15) . . ?
N2G C1G N1G 115.2(13) . . ?
O5B C3B N1B 125.2(19) . . ?
O5B C3B N3B 122.8(16) . . ?
N1B C3B N3B 112.0(17) . . ?
C2A N2A C1A 123(2) . . ?
C3F C4F N1F 125.9(17) . . ?
O2F C6F C7F 110.9(12) . . ?
O2F C6F C5F 106.9(13) . . ?
C7F C6F C5F 103.3(13) . . ?
C1E N3E C3E 123.0(16) . . ?
O2G C6G C7G 113.7(14) . . ?
O2G C6G C5G 111.5(13) . . ?
C7G C6G C5G 102.6(12) . . ?
O4F C5F N1F 109.2(14) . . ?
O4F C5F C6F 106.5(13) . . ?
N1F C5F C6F 111.0(13) . . ?
O1C C5C N2C 119.0(16) . . ?
O1C C5C N1C 124.2(16) . . ?
N2C C5C N1C 116.8(15) . . ?
O5C C10C C9C 102.6(14) . . ?
O3E C6E C7E 109.5(15) . . ?
O3E C6E C5E 113.5(15) . . ?
C7E C6E C5E 106.0(14) . . ?
N3C C3C C4C 123.9(18) . . ?
N3C C3C N2C 115.9(17) . . ?
C4C C3C N2C 120.3(15) . . ?
O3B C10B C8B 109.1(14) . . ?
O3B C10B C11B 115.4(15) . . ?
C8B C10B C11B 101.4(13) . . ?
C5B N1B C3B 123.3(17) . . ?
C5B N1B C6B 123.4(14) . . ?
C3B N1B C6B 113.3(16) . . ?
O1AX C1A N2A 121(2) . . ?
O1AX C1A N3A 124(2) . . ?
N2A C1A N3A 114.1(18) . . ?
C4A N3A C1A 127.0(19) . . ?
C4A N3A C5A 119(2) . . ?
C1A N3A C5A 114.2(18) . . ?
O3AX C6A C7A 110.4(15) . . ?
O3AX C6A C5A 108.7(14) . . ?
C7A C6A C5A 102.9(18) . . ?
N3F C2F N2F 118(2) . . ?
N3F C2F C3F 125.4(18) . . ?
N2F C2F C3F 116.5(17) . . ?
O4B C6B N1B 108.9(16) . . ?
O4B C6B C11B 107.3(14) . . ?
N1B C6B C11B 113.6(13) . . ?
O3G C7G C6G 112.6(15) . . ?
O3G C7G C8G 107.9(15) . . ?
C6G C7G C8G 102.2(13) . . ?
O5F C9F C8F 109.4(14) . . ?
C5B C4B C2B 117(2) . . ?
N1G C4G C3G 122.6(16) . . ?
C5A O2AX C8A 105.5(16) . . ?
O2E C5E C02B 106.8(15) . . ?
O2E C5E C6E 108.7(15) . . ?
C02B C5E C6E 98.5(13) . . ?
O4G C5G N1G 104.8(12) . . ?
O4G C5G C6G 104.6(12) . . ?
N1G C5G C6G 115.2(12) . . ?
N2E C3E C2E 125(2) . . ?
N2E C3E N3E 115(2) . . ?
C2E C3E N3E 119.5(17) . . ?
C12B C8B O4B 111.5(14) . . ?
C12B C8B C10B 118.4(15) . . ?
O4B C8B C10B 102.6(12) . . ?
C2D C1D C6D 115.7(17) . . ?
C2D C1D C7D 120.8(18) . . ?
C6D C1D C7D 123.5(16) . . ?
C4F C3F C2F 117.0(15) . . ?
O4C C6C N1C 108.6(14) . . ?
O4C C6C C7C 106.0(13) . . ?
N1C C6C C7C 109.6(13) . . ?
C3D C4D O2D 120.4(16) . . ?
C3D C4D C5D 122.4(16) . . ?
O2D C4D C5D 117.2(15) . . ?
O2B C11B C6B 107.7(15) . . ?
O2B C11B C10B 109.9(15) . . ?
C6B C11B C10B 103.4(14) . . ?
C4C C1C N1C 122.5(17) . . ?
N1D C8D C7D 111.0(16) . . ?
C3E C2E C4E 118(2) . . ?
N1E C4E C2E 121.2(18) . . ?
O4G C8G C7G 106.8(14) . . ?
O4G C8G C9G 104.8(18) . . ?
C7G C8G C9G 105(2) . . ?
N1A C2A N2A 115(2) . . ?
N1A C2A C3A 128(2) . . ?
N2A C2A C3A 117.3(19) . . ?
C3A C4A N3A 116(3) . . ?
O4AX C7A C6A 118.6(19) . . ?
O4AX C7A C8A 111(2) . . ?
C6A C7A C8A 104.2(17) . . ?
C4G C3G C2G 116.4(15) . . ?
O1D C5D C6D 123.0(15) . . ?
O1D C5D C4D 120.3(15) . . ?
C6D C5D C4D 116.6(15) . . ?
C1D C7D C8D 110.3(17) . . ?
C5D C6D C1D 123.4(15) . . ?
N1B C5B C4B 122.5(17) . . ?
O4C C9C C8C 101.3(16) . . ?
O4C C9C C10C 109.3(13) . . ?
C8C C9C C10C 111.4(15) . . ?
O3C C8C C9C 112.6(17) . . ?
O3C C8C C7C 107.4(16) . . ?
C9C C8C C7C 101.5(14) . . ?
C4D C3D C2D 118.2(18) . . ?
O4E C8E C7E 112.5(16) . . ?
C8E C7E O5E 108.8(14) . . ?
C8E C7E C6E 115.7(14) . . ?
O5E C7E C6E 100.4(13) . . ?
C4A C3A C2A 122(2) . . ?
O1B C12B C8B 112.4(14) . . ?
O5G C9G C8G 102(3) . . ?
O2AX C5A N3A 106.1(18) . . ?
O2AX C5A C6A 109.9(18) . . ?
N3A C5A C6A 113.7(16) . . ?
O2AX C8A C9A 108(2) . . ?
O2AX C8A C7A 101.2(18) . . ?
C9A C8A C7A 123(2) . . ?
C1D C2D C3D 123.3(18) . . ?
O5AX C9A C8A 115(3) . . ?

_refine_diff_density_max         3.407
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.305

