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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_WOMeNw_20250328_0m_b
_database_code_depnum_ccdc_archive 'CCDC 2402591'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2025-04-08 deposited with the CCDC.	2025-04-15 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            'C4 H12 O5 W'
_chemical_formula_weight         323.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           81
_space_group_name_H-M_alt        'P -4'
_space_group_name_Hall           'P -4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   7.1477(2)
_cell_length_b                   7.1477(2)
_cell_length_c                   4.0139(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     205.069(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2595
_cell_measurement_theta_min      5.71
_cell_measurement_theta_max      26.98

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.623
_exptl_crystal_F_000             150
_exptl_transmission_factor_min   0.133
_exptl_transmission_factor_max   0.440
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    14.052
_shelx_estimated_absorpt_T_min   0.133
_shelx_estimated_absorpt_T_max   0.440
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.133
_exptl_absorpt_correction_T_max  0.440
_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            8375
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         5.707
_diffrn_reflns_theta_max         39.456
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             1223
_reflns_number_gt                1102
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(5)
_chemical_absolute_configuration na
_refine_ls_number_reflns         1223
_refine_ls_number_parameters     31
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0518
_refine_ls_wR_factor_gt          0.0491
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.500000 0.500000 1.000000 0.02565(10) Uani 1 4 d S T P . .
O2 O 0.500000 0.500000 0.500000 0.056(2) Uani 1 4 d S T P A .
O3 O 0.3180(9) 0.3141(9) 0.9336(15) 0.0360(15) Uani 0.678(9) 1 d . . P A 1
C1 C 0.1566(12) 0.3008(16) 0.729(2) 0.057(2) Uani 0.678(9) 1 d . . P A 1
H1A H 0.137921 0.172815 0.664174 0.085 Uiso 0.678(9) 1 calc R U P A 1
H1B H 0.173545 0.376348 0.533209 0.085 Uiso 0.678(9) 1 calc R U P A 1
H1C H 0.049356 0.344194 0.849995 0.085 Uiso 0.678(9) 1 calc R U P A 1
O3A O 0.2468(18) 0.4413(19) 0.931(3) 0.0360(15) Uani 0.322(9) 1 d . . P A 2
C1A C 0.1566(12) 0.3008(16) 0.729(2) 0.057(2) Uani 0.322(9) 1 d . . P A 2
H1A1 H 0.067481 0.359560 0.583586 0.085 Uiso 0.322(9) 1 calc R U P A 2
H1A2 H 0.093531 0.212706 0.869942 0.085 Uiso 0.322(9) 1 calc R U P A 2
H1A3 H 0.248978 0.236679 0.597744 0.085 Uiso 0.322(9) 1 calc R U P A 2


_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 O3A 1.879(13) . ?
W1 O3A 1.879(13) 2_665 ?
W1 O3A 1.879(12) 3_567 ?
W1 O3A 1.879(12) 4_657 ?
W1 O3 1.878(6) . ?
W1 O3 1.878(6) 2_665 ?
W1 O3 1.878(6) 3_567 ?
W1 O3 1.878(6) 4_657 ?
W1 O2 2.00695(10) 1_556 ?
W1 O2 2.00695(10) . ?
O3 C1 1.420(10) . ?
O3A C1A 1.443(15) . ?

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
O3A W1 O3A 163.1(7) . 2_665 ?
O3A W1 O3A 91.24(11) . 3_567 ?
O3A W1 O3A 91.24(11) 2_665 3_567 ?
O3A W1 O3A 91.24(11) . 4_657 ?
O3A W1 O3A 91.24(11) 2_665 4_657 ?
O3A W1 O3A 163.1(7) 3_567 4_657 ?
O3A W1 O3 143.6(4) . 2_665 ?
O3A W1 O3 32.2(4) 2_665 2_665 ?
O3A W1 O3 59.6(4) 3_567 2_665 ?
O3A W1 O3 123.2(4) 4_657 2_665 ?
O3 W1 O3 163.7(4) . 2_665 ?
O3A W1 O3 59.6(4) . 3_567 ?
O3A W1 O3 123.2(4) 2_665 3_567 ?
O3A W1 O3 32.2(4) 3_567 3_567 ?
O3A W1 O3 143.6(4) 4_657 3_567 ?
O3 W1 O3 91.16(5) . 3_567 ?
O3 W1 O3 91.16(5) 2_665 3_567 ?
O3 W1 O3 91.16(5) . 4_657 ?
O3 W1 O3 91.16(5) 2_665 4_657 ?
O3 W1 O3 163.7(4) 3_567 4_657 ?
O3 W1 O2 98.16(18) . 1_556 ?
O3 W1 O2 98.16(18) 2_665 1_556 ?
O3 W1 O2 81.84(18) 3_567 1_556 ?
O3 W1 O2 81.84(18) 4_657 1_556 ?
O3A W1 O2 81.5(4) . . ?
O3A W1 O2 81.5(4) 2_665 . ?
O3A W1 O2 98.5(4) 3_567 . ?
O3A W1 O2 98.5(4) 4_657 . ?
O3 W1 O2 81.84(18) . . ?
O3 W1 O2 81.84(18) 2_665 . ?
O3 W1 O2 98.16(18) 3_567 . ?
O3 W1 O2 98.16(18) 4_657 . ?
O2 W1 O2 180.0 1_556 . ?
W1 O2 W1 180.0 1_554 . ?
C1 O3 W1 133.8(6) . . ?
C1A O3A W1 131.9(10) . . ?

_refine_diff_density_max         2.309
_refine_diff_density_min         -1.798
_refine_diff_density_rms         0.202



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_WOMeNW_231117_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2402593'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2025-03-28 deposited with the CCDC.	2025-04-15 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            'C22 H72 Li2 O51 W12'
_chemical_formula_weight         3372.87

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.917(2)
_cell_length_b                   11.3231(17)
_cell_length_c                   22.002(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.241(7)
_cell_angle_gamma                90
_cell_volume                     3311.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      34.48

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.383
_exptl_crystal_F_000             3012
_exptl_transmission_factor_min   0.062
_exptl_transmission_factor_max   0.135
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    20.847
_shelx_estimated_absorpt_T_min   0.062
_shelx_estimated_absorpt_T_max   0.135
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_T_max  0.135
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   'Bruekr SADABS'
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'Omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35958
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.645
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             7916
_reflns_number_gt                6953
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+8.3019P] 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         7916
_refine_ls_number_parameters     404
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0309
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.110
_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 0.62941(2) 0.45719(2) 0.55237(2) 0.02242(7) Uani 1 1 d . . . . .
W2 W 0.47082(2) 0.50885(3) 0.66262(2) 0.02884(8) Uani 1 1 d . . . . .
W3 W 0.45246(2) 0.24382(3) 0.59470(2) 0.03079(8) Uani 1 1 d . . . . .
W4 W 0.24463(2) 0.38669(3) 0.60085(2) 0.03590(9) Uani 1 1 d . . . . .
W5 W 0.23392(2) 0.23658(3) 0.45152(2) 0.03496(8) Uani 1 1 d . . . . .
W6 W 0.26632(2) 0.70596(3) 0.57755(2) 0.04396(10) Uani 1 1 d . . . . .
O23 O 0.500000 0.500000 0.500000 0.0232(13) Uani 1 2 d S . P . .
O22 O 0.3847(3) 0.4080(4) 0.5897(2) 0.0265(10) Uani 1 1 d . . . . .
O21 O 0.3933(4) 0.6389(5) 0.6311(2) 0.0355(12) Uani 1 1 d . . . . .
O20 O 0.7309(4) 0.4011(5) 0.6271(2) 0.0337(11) Uani 1 1 d . . . . .
O19 O 0.5545(4) 0.3038(4) 0.5702(2) 0.0290(10) Uani 1 1 d . . . . .
O18 O 0.3617(4) 0.2024(5) 0.5177(2) 0.0360(12) Uani 1 1 d . . . . .
O17 O 0.2149(4) 0.5405(5) 0.5805(3) 0.0389(13) Uani 1 1 d . . . . .
O16 O 0.6875(4) 0.5952(4) 0.5532(2) 0.0299(10) Uani 1 1 d . . . . .
O15 O 0.3263(4) 0.2316(5) 0.6306(3) 0.0425(14) Uani 0.55(3) 1 d . . P A 1
C15 C 0.2907(17) 0.111(2) 0.6423(12) 0.075(8) Uani 0.55(3) 1 d . U P A 1
H15A H 0.347329 0.058439 0.655712 0.112 Uiso 0.55(3) 1 calc R U P A 1
H15B H 0.257840 0.115425 0.674906 0.112 Uiso 0.55(3) 1 calc R U P A 1
H15C H 0.244335 0.081508 0.603778 0.112 Uiso 0.55(3) 1 calc R U P A 1
O15A O 0.3263(4) 0.2316(5) 0.6306(3) 0.0425(14) Uani 0.45(3) 1 d . . P A 2
C15A C 0.316(2) 0.170(3) 0.6863(14) 0.073(9) Uani 0.45(3) 1 d . U P A 2
H15D H 0.358088 0.100515 0.693882 0.110 Uiso 0.45(3) 1 calc R U P A 2
H15E H 0.336423 0.220677 0.722703 0.110 Uiso 0.45(3) 1 calc R U P A 2
H15F H 0.247299 0.146544 0.679118 0.110 Uiso 0.45(3) 1 calc R U P A 2
O14 O 0.3405(4) 0.4476(6) 0.6869(2) 0.0426(14) Uani 1 1 d . . . . .
O13 O 0.6727(3) 0.3763(5) 0.4975(2) 0.0316(11) Uani 1 1 d . . . . .
O12 O 0.1993(4) 0.3200(5) 0.5219(2) 0.0382(12) Uani 1 1 d . . . . .
O11 O 0.5113(4) 0.3311(5) 0.6825(2) 0.0354(12) Uani 1 1 d . . . . .
O10 O 0.4962(5) 0.1094(5) 0.6292(3) 0.0515(16) Uani 1 1 d . . . . .
O9 O 0.3298(5) 0.8407(6) 0.5615(4) 0.0582(17) Uani 1 1 d . . . . .
O8 O 0.1239(4) 0.3138(6) 0.3966(3) 0.0473(15) Uani 1 1 d . . . . .
O7 O 0.5673(3) 0.5236(4) 0.6257(2) 0.0282(10) Uani 1 1 d . . . . .
O6 O 0.1492(5) 0.7222(7) 0.5095(4) 0.0616(18) Uani 1 1 d . . . . .
O5 O 0.2907(5) 0.1888(6) 0.3903(3) 0.0486(15) Uani 1 1 d . . . . .
O4 O 0.5273(4) 0.5466(6) 0.7411(2) 0.0422(14) Uani 1 1 d . . . . .
O3 O 0.1730(5) 0.1092(6) 0.4595(3) 0.0568(17) Uani 1 1 d . . . . .
O2 O 0.1557(5) 0.3456(7) 0.6374(3) 0.0592(19) Uani 1 1 d . . . . .
O1 O 0.2247(5) 0.7607(7) 0.6376(4) 0.072(2) Uani 1 1 d . . . . .
C6 C 0.0937(8) 0.6475(13) 0.4601(5) 0.075(4) Uani 1 1 d . . . . .
H6A H 0.036420 0.689423 0.433825 0.113 Uiso 1 1 calc R U . . .
H6B H 0.135637 0.622968 0.434696 0.113 Uiso 1 1 calc R U . . .
H6C H 0.071467 0.579352 0.478073 0.113 Uiso 1 1 calc R U . . .
C5 C 0.3814(11) 0.1966(11) 0.3734(8) 0.090(5) Uani 1 1 d . . . . .
H5A H 0.374018 0.154105 0.334587 0.135 Uiso 1 1 calc R U . . .
H5B H 0.395847 0.278018 0.367596 0.135 Uiso 1 1 calc R U . . .
H5C H 0.435536 0.163109 0.406734 0.135 Uiso 1 1 calc R U . . .
O1A O 0.4695(6) 0.7788(7) 0.7977(4) 0.072(2) Uani 1 1 d . . . . .
H1A H 0.434548 0.798917 0.826258 0.086 Uiso 1 1 calc R U . . .
O2A O 0.6912(5) 0.6788(6) 0.8443(4) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.714289 0.753774 0.858843 0.093 Uiso 1 1 calc R U . . .
C20 C 0.7808(8) 0.4672(10) 0.6822(5) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.827634 0.417153 0.711969 0.095 Uiso 1 1 calc R U . . .
H20B H 0.816329 0.531764 0.670465 0.095 Uiso 1 1 calc R U . . .
H20C H 0.732234 0.497307 0.701404 0.095 Uiso 1 1 calc R U . . .
O3A O 0.5277(6) 0.5509(9) 0.8874(4) 0.079(3) Uani 1 1 d . . . . .
H3A H 0.571035 0.486884 0.899912 0.095 Uiso 1 1 calc R U . . .
C1A C 0.4536(8) 0.8522(11) 0.7452(5) 0.067(3) Uani 1 1 d . . . . .
H1A1 H 0.407220 0.913618 0.747524 0.100 Uiso 1 1 calc R U . . .
H1A2 H 0.516267 0.886783 0.744598 0.100 Uiso 1 1 calc R U . . .
H1A3 H 0.426108 0.807078 0.707017 0.100 Uiso 1 1 calc R U . . .
C14 C 0.3086(9) 0.4932(11) 0.7372(6) 0.070(3) Uani 1 1 d . U . . .
H14A H 0.366260 0.515454 0.771675 0.105 Uiso 1 1 calc R U . . .
H14B H 0.266939 0.561228 0.722697 0.105 Uiso 1 1 calc R U . . .
H14C H 0.270908 0.434088 0.751543 0.105 Uiso 1 1 calc R U . . .
C8 C 0.0224(9) 0.3247(16) 0.3942(7) 0.101(5) Uani 1 1 d . . . . .
H8A H -0.012221 0.372272 0.358279 0.152 Uiso 1 1 calc R U . . .
H8B H -0.007947 0.247874 0.390249 0.152 Uiso 1 1 calc R U . . .
H8C H 0.017898 0.361618 0.432596 0.152 Uiso 1 1 calc R U . . .
C9 C 0.3626(13) 0.8959(11) 0.5165(8) 0.103(5) Uani 1 1 d . . . . .
H9A H 0.392996 0.969933 0.532900 0.154 Uiso 1 1 calc R U . . .
H9B H 0.411277 0.846980 0.505490 0.154 Uiso 1 1 calc R U . . .
H9C H 0.306701 0.909716 0.479324 0.154 Uiso 1 1 calc R U . . .
Li1 Li 0.5526(11) 0.6432(14) 0.8196(7) 0.048(4) Uani 1 1 d . . . . .
C2A C 0.7547(10) 0.5944(13) 0.8403(7) 0.083(4) Uani 1 1 d . U . . .
H2A1 H 0.822246 0.624346 0.854276 0.125 Uiso 1 1 calc R U . . .
H2A2 H 0.748497 0.529245 0.866838 0.125 Uiso 1 1 calc R U . . .
H2A3 H 0.739504 0.568229 0.797000 0.125 Uiso 1 1 calc R U . . .
C11 C 0.5660(12) 0.2870(14) 0.7406(8) 0.100(5) Uani 1 1 d . U . . .
H11A H 0.574355 0.203349 0.737180 0.149 Uiso 1 1 calc R U . . .
H11B H 0.630859 0.324325 0.753720 0.149 Uiso 1 1 calc R U . . .
H11C H 0.531138 0.302534 0.771380 0.149 Uiso 1 1 calc R U . . .
C3A C 0.4612(14) 0.5606(18) 0.9198(9) 0.128(6) Uani 1 1 d . U . . .
H3A1 H 0.471408 0.497937 0.950419 0.192 Uiso 1 1 calc R U . . .
H3A2 H 0.469850 0.635322 0.941357 0.192 Uiso 1 1 calc R U . . .
H3A3 H 0.394388 0.555636 0.890923 0.192 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 1.758(5) . ?
W1 O16 1.757(5) . ?
W1 O23 1.8911(4) . ?
W1 O20 1.931(5) . ?
W1 O19 2.121(5) . ?
W1 O7 2.178(5) . ?
W2 O4 1.726(5) . ?
W2 O7 1.771(5) . ?
W2 O21 1.836(5) . ?
W2 O22 2.043(4) . ?
W2 O11 2.101(6) . ?
W2 O14 2.151(5) . ?
W3 O10 1.729(6) . ?
W3 O19 1.795(5) . ?
W3 O18 1.848(5) . ?
W3 O22 2.073(5) . ?
W3 O11 2.108(5) . ?
W3 O15 2.132(6) . ?
W3 O15A 2.132(6) . ?
W4 O2 1.727(6) . ?
W4 O17 1.815(6) . ?
W4 O12 1.827(5) . ?
W4 O22 2.049(4) . ?
W4 O14 2.083(5) . ?
W4 O15A 2.089(6) . ?
W4 O15 2.089(6) . ?
W5 O3 1.708(6) . ?
W5 O5 1.833(6) . ?
W5 O8 1.864(6) . ?
W5 O18 1.974(5) . ?
W5 O12 1.990(5) . ?
W5 O16 2.214(5) 3_666 ?
W6 O1 1.708(7) . ?
W6 O9 1.848(7) . ?
W6 O6 1.868(7) . ?
W6 O21 1.963(5) . ?
W6 O17 2.014(6) . ?
W6 O13 2.268(5) 3_666 ?
O20 C20 1.418(10) . ?
O15 C15 1.50(2) . ?
O15A C15A 1.46(3) . ?
O14 C14 1.408(12) . ?
O11 C11 1.372(16) . ?
O9 C9 1.360(15) . ?
O8 C8 1.404(13) . ?
O6 C6 1.413(13) . ?
O5 C5 1.420(12) . ?
O4 Li1 1.985(15) . ?
O1A C1A 1.387(13) . ?
O1A Li1 1.896(18) . ?
O2A C2A 1.322(14) . ?
O2A Li1 1.887(17) . ?
O3A C3A 1.329(18) . ?
O3A Li1 1.936(19) . ?
Li1 C2A 2.77(2) . ?

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 O16 102.7(2) . . ?
O13 W1 O23 99.97(16) . . ?
O16 W1 O23 97.48(16) . . ?
O13 W1 O20 95.8(2) . . ?
O16 W1 O20 93.8(2) . . ?
O23 W1 O20 158.07(16) . . ?
O13 W1 O19 89.3(2) . . ?
O16 W1 O19 167.5(2) . . ?
O23 W1 O19 83.76(14) . . ?
O20 W1 O19 81.3(2) . . ?
O13 W1 O7 168.7(2) . . ?
O16 W1 O7 88.2(2) . . ?
O23 W1 O7 81.22(13) . . ?
O20 W1 O7 80.4(2) . . ?
O19 W1 O7 79.67(18) . . ?
O4 W2 O7 104.6(2) . . ?
O4 W2 O21 102.8(3) . . ?
O7 W2 O21 101.1(2) . . ?
O4 W2 O22 155.7(2) . . ?
O7 W2 O22 92.3(2) . . ?
O21 W2 O22 90.6(2) . . ?
O4 W2 O11 90.8(3) . . ?
O7 W2 O11 89.6(2) . . ?
O21 W2 O11 159.8(2) . . ?
O22 W2 O11 71.7(2) . . ?
O4 W2 O14 90.0(2) . . ?
O7 W2 O14 162.4(2) . . ?
O21 W2 O14 84.7(2) . . ?
O22 W2 O14 70.88(19) . . ?
O11 W2 O14 80.4(2) . . ?
O10 W3 O19 104.9(3) . . ?
O10 W3 O18 103.6(3) . . ?
O19 W3 O18 102.0(2) . . ?
O10 W3 O22 155.2(3) . . ?
O19 W3 O22 91.9(2) . . ?
O18 W3 O22 90.1(2) . . ?
O10 W3 O11 91.1(3) . . ?
O19 W3 O11 88.3(2) . . ?
O18 W3 O11 158.9(2) . . ?
O22 W3 O11 71.03(19) . . ?
O10 W3 O15 90.1(3) . . ?
O19 W3 O15 161.3(2) . . ?
O18 W3 O15 84.8(2) . . ?
O22 W3 O15 70.5(2) . . ?
O11 W3 O15 80.2(2) . . ?
O10 W3 O15A 90.1(3) . . ?
O19 W3 O15A 161.3(2) . . ?
O18 W3 O15A 84.8(2) . . ?
O22 W3 O15A 70.5(2) . . ?
O11 W3 O15A 80.2(2) . . ?
O2 W4 O17 103.3(3) . . ?
O2 W4 O12 103.8(3) . . ?
O17 W4 O12 100.0(3) . . ?
O2 W4 O22 157.7(3) . . ?
O17 W4 O22 90.7(2) . . ?
O12 W4 O22 90.4(2) . . ?
O2 W4 O14 91.2(3) . . ?
O17 W4 O14 86.8(3) . . ?
O12 W4 O14 161.5(2) . . ?
O22 W4 O14 72.16(19) . . ?
O2 W4 O15A 91.5(3) . . ?
O17 W4 O15A 161.2(2) . . ?
O12 W4 O15A 87.3(2) . . ?
O22 W4 O15A 71.8(2) . . ?
O14 W4 O15A 81.4(2) . . ?
O2 W4 O15 91.5(3) . . ?
O17 W4 O15 161.2(2) . . ?
O12 W4 O15 87.3(2) . . ?
O22 W4 O15 71.8(2) . . ?
O14 W4 O15 81.4(2) . . ?
O3 W5 O5 99.3(3) . . ?
O3 W5 O8 97.2(3) . . ?
O5 W5 O8 96.4(3) . . ?
O3 W5 O18 97.2(3) . . ?
O5 W5 O18 89.7(3) . . ?
O8 W5 O18 163.3(2) . . ?
O3 W5 O12 94.5(3) . . ?
O5 W5 O12 165.4(2) . . ?
O8 W5 O12 86.6(2) . . ?
O18 W5 O12 83.8(2) . . ?
O3 W5 O16 176.6(3) . 3_666 ?
O5 W5 O16 83.9(2) . 3_666 ?
O8 W5 O16 83.6(2) . 3_666 ?
O18 W5 O16 81.59(19) . 3_666 ?
O12 W5 O16 82.2(2) . 3_666 ?
O1 W6 O9 98.0(4) . . ?
O1 W6 O6 99.7(3) . . ?
O9 W6 O6 96.8(3) . . ?
O1 W6 O21 97.3(3) . . ?
O9 W6 O21 92.2(3) . . ?
O6 W6 O21 159.4(3) . . ?
O1 W6 O17 96.2(3) . . ?
O9 W6 O17 165.6(3) . . ?
O6 W6 O17 83.3(3) . . ?
O21 W6 O17 83.5(2) . . ?
O1 W6 O13 176.1(3) . 3_666 ?
O9 W6 O13 84.1(3) . 3_666 ?
O6 W6 O13 83.3(3) . 3_666 ?
O21 W6 O13 79.27(19) . 3_666 ?
O17 W6 O13 81.7(2) . 3_666 ?
W1 O23 W1 180.0 . 3_666 ?
W2 O22 W4 109.2(2) . . ?
W2 O22 W3 107.9(2) . . ?
W4 O22 W3 108.8(2) . . ?
W2 O21 W6 149.4(3) . . ?
C20 O20 W1 127.1(6) . . ?
W3 O19 W1 147.2(3) . . ?
W3 O18 W5 148.0(3) . . ?
W4 O17 W6 147.5(3) . . ?
W1 O16 W5 175.4(3) . 3_666 ?
C15 O15 W4 130.0(9) . . ?
C15 O15 W3 118.2(10) . . ?
W4 O15 W3 105.1(2) . . ?
C15A O15A W4 119.3(12) . . ?
C15A O15A W3 129.7(12) . . ?
W4 O15A W3 105.1(2) . . ?
C14 O14 W4 124.7(6) . . ?
C14 O14 W2 124.2(6) . . ?
W4 O14 W2 104.0(2) . . ?
W1 O13 W6 172.8(3) . 3_666 ?
W4 O12 W5 147.2(3) . . ?
C11 O11 W2 125.7(8) . . ?
C11 O11 W3 129.8(8) . . ?
W2 O11 W3 104.5(2) . . ?
C9 O9 W6 143.2(8) . . ?
C8 O8 W5 133.6(8) . . ?
W2 O7 W1 146.0(3) . . ?
C6 O6 W6 134.9(7) . . ?
C5 O5 W5 141.6(7) . . ?
W2 O4 Li1 156.5(6) . . ?
C1A O1A Li1 129.2(8) . . ?
C2A O2A Li1 118.2(9) . . ?
C3A O3A Li1 132.8(12) . . ?
O2A Li1 O1A 113.2(9) . . ?
O2A Li1 O3A 107.1(8) . . ?
O1A Li1 O3A 113.5(9) . . ?
O2A Li1 O4 105.7(8) . . ?
O1A Li1 O4 106.8(7) . . ?
O3A Li1 O4 110.3(8) . . ?
O2A Li1 C2A 24.9(4) . . ?
O1A Li1 C2A 135.8(9) . . ?
O3A Li1 C2A 99.8(7) . . ?
O4 Li1 C2A 86.7(7) . . ?
O2A C2A Li1 36.9(6) . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -2.073
_refine_diff_density_rms         0.211



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2402592'
loop_
_audit_author_name
_audit_author_address
'Vadim Kessler'
;Swedish University of Agricultural Sciences
Sweden
;
_audit_update_record             
;
2025-03-28 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H24 O10 W2'
_chemical_formula_weight         647.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4442(6)
_cell_length_b                   11.6796(7)
_cell_length_c                   13.9016(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.878(2)
_cell_angle_gamma                90
_cell_volume                     1675.46(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      33.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.569
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   0.137
_exptl_transmission_factor_max   0.180
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    13.759
_shelx_estimated_absorpt_T_min   0.137
_shelx_estimated_absorpt_T_max   0.180
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.137
_exptl_absorpt_correction_T_max  0.180
_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            58667
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0783
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         28.000
_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             4021
_reflns_number_gt                3286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0261P)²+2.9126P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4021
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.89185(2) 0.47469(2) 0.58297(2) 0.03000(7) Uani 1 1 d . . . . .
W2 W 0.38175(2) 0.06691(2) 0.55807(2) 0.03241(7) Uani 1 1 d . . . . .
O13 O 1.0347(3) 0.4027(3) 0.5192(3) 0.0317(8) Uani 1 1 d . . . . .
O3 O 0.5683(3) 0.0785(3) 0.5348(3) 0.0330(8) Uani 1 1 d . . . . .
O14 O 0.7683(4) 0.4380(4) 0.4741(3) 0.0452(10) Uani 1 1 d . . . . .
O12 O 1.0154(4) 0.5445(3) 0.6762(3) 0.0407(10) Uani 1 1 d . . . . .
O1 O 0.3279(4) 0.1368(3) 0.4381(3) 0.0434(10) Uani 1 1 d . . . . .
O11 O 0.7751(4) 0.5847(3) 0.6180(3) 0.0481(11) Uani 1 1 d . . . . .
O4 O 0.4285(4) -0.0361(4) 0.6609(3) 0.0477(11) Uani 1 1 d . . . . .
O5 O 0.3921(4) 0.1875(4) 0.6279(3) 0.0507(11) Uani 1 1 d . . . . .
O2 O 0.2071(4) 0.0166(4) 0.5504(3) 0.0519(11) Uani 1 1 d . . . . .
C21 C 0.6399(6) 0.5808(6) 0.6166(6) 0.061(2) Uani 1 1 d . . . . .
H21A H 0.610956 0.652405 0.639439 0.092 Uiso 1 1 calc R U . . .
H21B H 0.597487 0.567201 0.551318 0.092 Uiso 1 1 calc R U . . .
H21C H 0.619309 0.520066 0.658186 0.092 Uiso 1 1 calc R U . . .
C22 C 1.0529(7) 0.6572(6) 0.7032(6) 0.067(2) Uani 1 1 d . . . . .
H22A H 1.122975 0.655373 0.756775 0.101 Uiso 1 1 calc R U . . .
H22B H 1.080666 0.695641 0.648981 0.101 Uiso 1 1 calc R U . . .
H22C H 0.980764 0.697481 0.722341 0.101 Uiso 1 1 calc R U . . .
C23 C 1.0783(7) 0.2876(5) 0.5379(6) 0.060(2) Uani 1 1 d . . . . .
H23A H 1.146045 0.270839 0.500576 0.090 Uiso 1 1 calc R U . . .
H23B H 1.110836 0.278818 0.605988 0.090 Uiso 1 1 calc R U . . .
H23C H 1.007333 0.235749 0.519792 0.090 Uiso 1 1 calc R U . . .
C11 C 0.2502(7) 0.1055(7) 0.3488(5) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.246420 0.168146 0.303768 0.099 Uiso 1 1 calc R U . . .
H11B H 0.287378 0.039887 0.321958 0.099 Uiso 1 1 calc R U . . .
H11C H 0.164201 0.087234 0.360349 0.099 Uiso 1 1 calc R U . . .
C24 C 0.7022(6) 0.4973(7) 0.3924(5) 0.065(2) Uani 1 1 d . . . . .
H24A H 0.645443 0.445356 0.352760 0.098 Uiso 1 1 calc R U . . .
H24B H 0.652299 0.558441 0.414087 0.098 Uiso 1 1 calc R U . . .
H24C H 0.763982 0.528170 0.354944 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1323(7) -0.0074(7) 0.6228(6) 0.068(2) Uani 1 1 d . . . . .
H12A H 0.047268 -0.031048 0.593195 0.102 Uiso 1 1 calc R U . . .
H12B H 0.172455 -0.067741 0.663668 0.102 Uiso 1 1 calc R U . . .
H12C H 0.125765 0.059935 0.661276 0.102 Uiso 1 1 calc R U . . .
C13 C 0.6535(6) 0.1703(6) 0.5700(6) 0.061(2) Uani 1 1 d . . . . .
H13A H 0.736592 0.158010 0.550350 0.091 Uiso 1 1 calc R U . . .
H13B H 0.617891 0.241388 0.543382 0.091 Uiso 1 1 calc R U . . .
H13C H 0.663119 0.173095 0.639718 0.091 Uiso 1 1 calc R U . . .
C14 C 0.4205(8) -0.1520(6) 0.6823(6) 0.073(2) Uani 1 1 d . . . . .
H14A H 0.460279 -0.165611 0.748246 0.109 Uiso 1 1 calc R U . . .
H14B H 0.331191 -0.174730 0.674316 0.109 Uiso 1 1 calc R U . . .
H14C H 0.464671 -0.195685 0.638902 0.109 Uiso 1 1 calc R U . . .
O15 O 0.8667(4) 0.3551(3) 0.6473(3) 0.0494(11) Uani 1 1 d . . . . .


_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 O15 1.701(4) . ?
W1 O12 1.869(4) . ?
W1 O14 1.880(4) . ?
W1 O11 1.887(4) . ?
W1 O13 2.031(3) . ?
W1 O13 2.235(4) 3_766 ?
W2 O5 1.705(4) . ?
W2 O1 1.863(4) . ?
W2 O4 1.875(4) . ?
W2 O2 1.904(4) . ?
W2 O3 2.028(3) . ?
W2 O3 2.243(3) 3_656 ?
O13 C23 1.431(6) . ?
O3 C13 1.430(6) . ?
O14 C24 1.416(8) . ?
O12 C22 1.408(7) . ?
O1 C11 1.423(8) . ?
O11 C21 1.409(7) . ?
O4 C14 1.391(8) . ?
O2 C12 1.394(8) . ?

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
O15 W1 O12 98.0(2) . . ?
O15 W1 O14 95.4(2) . . ?
O12 W1 O14 166.43(18) . . ?
O15 W1 O11 105.36(19) . . ?
O12 W1 O11 85.89(18) . . ?
O14 W1 O11 88.42(19) . . ?
O15 W1 O13 94.20(17) . . ?
O12 W1 O13 90.49(16) . . ?
O14 W1 O13 90.77(17) . . ?
O11 W1 O13 160.41(16) . . ?
O15 W1 O13 163.10(17) . 3_766 ?
O12 W1 O13 83.90(16) . 3_766 ?
O14 W1 O13 83.95(16) . 3_766 ?
O11 W1 O13 91.51(16) . 3_766 ?
O13 W1 O13 68.95(15) . 3_766 ?
O5 W2 O1 97.5(2) . . ?
O5 W2 O4 96.3(2) . . ?
O1 W2 O4 166.05(19) . . ?
O5 W2 O2 105.2(2) . . ?
O1 W2 O2 86.03(19) . . ?
O4 W2 O2 88.8(2) . . ?
O5 W2 O3 93.29(17) . . ?
O1 W2 O3 89.58(16) . . ?
O4 W2 O3 91.21(17) . . ?
O2 W2 O3 161.35(17) . . ?
O5 W2 O3 162.44(17) . 3_656 ?
O1 W2 O3 83.19(16) . 3_656 ?
O4 W2 O3 84.08(17) . 3_656 ?
O2 W2 O3 92.31(16) . 3_656 ?
O3 W2 O3 69.16(15) . 3_656 ?
C23 O13 W1 123.0(4) . . ?
C23 O13 W1 125.9(4) . 3_766 ?
W1 O13 W1 111.05(15) . 3_766 ?
C13 O3 W2 123.9(3) . . ?
C13 O3 W2 125.2(3) . 3_656 ?
W2 O3 W2 110.84(15) . 3_656 ?
C24 O14 W1 136.3(4) . . ?
C22 O12 W1 136.6(4) . . ?
C11 O1 W2 136.2(4) . . ?
C21 O11 W1 131.3(4) . . ?
C14 O4 W2 140.3(5) . . ?
C12 O2 W2 131.3(5) . . ?

_refine_diff_density_max         1.083
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.174



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
