# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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_tav105
_database_code_depnum_ccdc_archive 'CCDC 2402991'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(O19 W6), C12 H36 I8 O6 S6 W6'
_chemical_formula_sum            'C12 H36 I8 O44 S6 W18'
_chemical_formula_weight         5401.27
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.2684(8)
_cell_length_b                   15.2684(8)
_cell_length_c                   17.4210(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3517.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.67
_shelx_estimated_absorpt_T_max   0.437
_shelx_estimated_absorpt_T_min   0.206
_exptl_absorpt_coefficient_mu    33.062
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1576 before and 0.0711 after correction.
The Ratio of minimum to maximum transmission is 0.4531.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    5.100
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39783
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2240
_reflns_number_total             2709
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         11.582
_refine_diff_density_min         -4.327
_refine_diff_density_rms         0.836
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2709
_refine_ls_number_restraints     463
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.1113
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0566P)²+1633.4999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2674
_refine_ls_wR_factor_ref         0.2772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S1-C1 \\sim S1-C4
 with sigma of 0.02
 C1-O3 \\sim C4-O3
 with sigma of 0.04
 S2-C2 \\sim S2-C3
 with sigma of 0.02
 C2-O25 \\sim C3-O25
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1 \\sim O3 \\sim C1 \\sim C4: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
S2 \\sim O25 \\sim C2 \\sim C3: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uanis(O25) = Uanis(O3)
Uanis(C2) = Uanis(C4)
4. Rigid body (RIGU) restrains
 S1, O3, C1, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, O25, C2, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 W8, O12, W2, O2, O9, O13, O17, O18, W7, W5, W3, W6, O5, O11, O23, O24, O7,
 O19, O22, O15, O16, O26, O20, O21, O14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O12(0.166667) W2(0.166667) W3(0.166667) W5(0.166667) W6(0.166667)
 W7(0.166667) W8(0.166667) O2(0.166667) O5(0.166667) O7(0.166667) O9(0.166667)
 O11(0.166667) O13(0.166667) O14(0.166667) O15(0.166667) O16(0.166667)
 O17(0.166667) O18(0.166667) O19(0.166667) O20(0.166667) O21(0.166667)
 O22(0.166667) O23(0.166667) O24(0.166667) O26(0.166667) S1(0.5) S2(0.5)
 O3(0.5) O25(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5)
6.a Free rotating group:
 O12(W2,W3,W5,W6,W7,W8,O2,O5,O7,O9,O11,O13,O14,O15,O16,O17,O18,O19,O20,O21,O22,
 O23,O24,O26)
6.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.20915(13) 0.66677(15) 0.67326(10) 0.0294(4) Uani 1 1 d . . . . .
O1 O 1.2335(14) 0.7665(14) 0.7500 0.031(10) Uani 1 2 d S T P . .
O4 O 1.133(4) 0.566(2) 0.7500 0.043(12) Uani 1 2 d S T P . .
O6 O 1.328(3) 0.764(2) 0.6265(17) 0.033(7) Uani 1 1 d . . . . .
O8 O 1.111(3) 0.655(3) 0.619(2) 0.048(9) Uani 1 1 d . . . . .
O10 O 1.3333 0.6667 0.7500 0.015(11) Uani 1 6 d S T P . .
O12 O 1.237(3) 1.215(3) 0.605(2) 0.045(10) Uani 0.1667 1 d G U P A -1
W2 W 1.133(3) 1.125(2) 0.6538(14) 0.041(5) Uani 0.1667 1 d G U P A -1
W3 W 0.990(3) 0.878(2) 0.6482(15) 0.042(5) Uani 0.1667 1 d G U P A -1
W5 W 1.008(2) 1.133(3) 0.8046(15) 0.042(4) Uani 0.1667 1 d G U P A -1
W6 W 0.865(3) 0.886(3) 0.7990(13) 0.051(5) Uani 0.1667 1 d G U P A -1
W7 W 0.886(3) 1.021(2) 0.6463(13) 0.043(5) Uani 0.1667 1 d G U P A -1
W8 W 1.112(3) 0.989(3) 0.8065(14) 0.053(5) Uani 0.1667 1 d G U P A -1
O2 O 1.022(3) 1.117(3) 0.6034(13) 0.044(7) Uani 0.1667 1 d G U P A -1
O5 O 0.912(2) 1.118(2) 0.721(2) 0.043(6) Uani 0.1667 1 d G U P A -1
O7 O 1.097(3) 1.095(4) 0.8540(11) 0.045(6) Uani 0.1667 1 d G U P A -1
O9 O 1.112(2) 1.205(3) 0.735(2) 0.044(7) Uani 0.1667 1 d G U P A -1
O11 O 0.901(3) 0.916(3) 0.5993(10) 0.045(7) Uani 0.1667 1 d G U P A -1
O13 O 1.198(2) 1.088(3) 0.7324(18) 0.046(7) Uani 0.1667 1 d G U P A -1
O14 O 0.768(3) 0.802(4) 0.857(2) 0.046(10) Uani 0.1667 1 d G U P A -1
O15 O 1.080(2) 0.887(3) 0.724(2) 0.048(7) Uani 0.1667 1 d G U P A -1
O16 O 0.988(3) 0.899(4) 0.8498(12) 0.047(7) Uani 0.1667 1 d G U P A -1
O17 O 1.100(3) 0.999(3) 0.6049(12) 0.044(7) Uani 0.1667 1 d G U P A -1
O18 O 0.999(2) 1.005(3) 0.7264(3) 0.046(4) Uani 0.1667 1 d G U P A -1
O19 O 1.008(3) 1.224(4) 0.863(3) 0.040(9) Uani 0.1667 1 d G U P A -1
O20 O 0.880(2) 0.806(3) 0.7256(19) 0.046(6) Uani 0.1667 1 d G U P A -1
O21 O 0.976(3) 0.781(3) 0.589(3) 0.045(10) Uani 0.1667 1 d G U P A -1
O22 O 0.898(3) 1.012(4) 0.8476(11) 0.044(6) Uani 0.1667 1 d G U P A -1
O23 O 0.805(3) 1.031(3) 0.583(2) 0.045(10) Uani 0.1667 1 d G U P A -1
O24 O 0.800(2) 0.922(3) 0.7204(18) 0.046(7) Uani 0.1667 1 d G U P A -1
O26 O 1.200(3) 0.979(4) 0.862(2) 0.046(10) Uani 0.1667 1 d G U P A -1
W4 W 0.66639(12) 0.43329(11) 0.68798(8) 0.0194(4) Uani 1 1 d . . . . .
I1 I 0.6667 0.3333 0.5524(2) 0.0256(9) Uani 1 3 d S T P . .
I2 I 0.4542(2) 0.3330(2) 0.68431(15) 0.0292(6) Uani 1 1 d . . . . .
S1 S 0.7370(16) 0.6607(16) 0.6224(11) 0.025(4) Uani 0.5 1 d D U P B -1
S2 S 0.5973(18) 0.5906(16) 0.6125(12) 0.033(4) Uani 0.5 1 d D U P C -2
O3 O 0.673(6) 0.552(8) 0.617(7) 0.030(5) Uani 0.5 1 d D U P B -1
O25 O 0.662(6) 0.541(8) 0.611(7) 0.030(5) Uani 0.5 1 d D U P C -2
C1 C 0.781(7) 0.694(6) 0.536(4) 0.033(11) Uani 0.5 1 d D U P B -1
H1A H 0.8254 0.7679 0.5344 0.049 Uiso 0.5 1 calc R U P B -1
H1B H 0.8187 0.6609 0.5215 0.049 Uiso 0.5 1 calc R U P B -1
H1C H 0.7243 0.6747 0.5004 0.049 Uiso 0.5 1 calc R U P B -1
C2 C 0.692(6) 0.729(5) 0.595(6) 0.035(7) Uani 0.5 1 d D U P C -2
H2A H 0.6569 0.7681 0.5952 0.052 Uiso 0.5 1 calc R U P C -2
H2B H 0.7432 0.7541 0.6357 0.052 Uiso 0.5 1 calc R U P C -2
H2C H 0.7248 0.7367 0.5452 0.052 Uiso 0.5 1 calc R U P C -2
C3 C 0.544(7) 0.570(7) 0.512(4) 0.039(12) Uani 0.5 1 d D U P C -2
H3A H 0.5007 0.5999 0.5068 0.058 Uiso 0.5 1 calc R U P C -2
H3B H 0.5997 0.6017 0.4746 0.058 Uiso 0.5 1 calc R U P C -2
H3C H 0.5043 0.4971 0.5011 0.058 Uiso 0.5 1 calc R U P C -2
C4 C 0.658(7) 0.702(7) 0.621(6) 0.035(7) Uani 0.5 1 d D U P B -1
H4A H 0.6946 0.7757 0.6250 0.052 Uiso 0.5 1 calc R U P B -1
H4B H 0.6188 0.6811 0.5735 0.052 Uiso 0.5 1 calc R U P B -1
H4C H 0.6113 0.6733 0.6651 0.052 Uiso 0.5 1 calc R U P B -1


_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 O1 1.92(2) . ?
W1 O4 1.92(3) . ?
W1 O6 1.85(3) . ?
W1 O6 1.99(3) 2_755 ?
W1 O8 1.69(3) . ?
W1 O10 2.3206(16) . ?
O1 W1 1.92(2) 4_776 ?
O4 W1 1.92(3) 6_556 ?
O6 W1 1.99(3) 3_775 ?
O10 W1 2.3206(16) 3_775 ?
O10 W1 2.3206(16) 4_776 ?
O10 W1 2.3206(16) 5_756 ?
O10 W1 2.3206(16) 2_755 ?
O10 W1 2.3206(16) 6_556 ?
O12 W2 1.7181 . ?
W2 O2 1.8593 . ?
W2 O9 1.9975 . ?
W2 O13 1.9197 . ?
W2 O17 1.9249 . ?
W2 O18 2.3229 . ?
W3 O11 1.9208 . ?
W3 O15 1.8605 . ?
W3 O17 1.9240 . ?
W3 O18 2.3240 . ?
W3 O20 1.9976 . ?
W3 O21 1.7171 . ?
W5 O5 1.9964 . ?
W5 O7 1.9254 . ?
W5 O9 1.8597 . ?
W5 O18 2.3226 . ?
W5 O19 1.7183 . ?
W5 O22 1.9205 . ?
W6 O14 1.7175 . ?
W6 O16 1.9966 . ?
W6 O18 2.3221 . ?
W6 O20 1.8592 . ?
W6 O22 1.9209 . ?
W6 O24 1.9258 . ?
W7 O2 1.9971 . ?
W7 O5 1.8590 . ?
W7 O11 1.9206 . ?
W7 O18 2.3227 . ?
W7 O23 1.7176 . ?
W7 O24 1.9254 . ?
W8 O7 1.9261 . ?
W8 O13 1.9205 . ?
W8 O15 1.9965 . ?
W8 O16 1.8595 . ?
W8 O18 2.3241 . ?
W8 O26 1.7173 . ?
W4 W4 2.647(2) 2_655 ?
W4 W4 2.643(3) 4_666 ?
W4 W4 2.647(2) 3_665 ?
W4 W4 2.650(3) 5_656 ?
W4 I1 2.814(4) . ?
W4 I2 2.811(3) 3_665 ?
W4 I2 2.808(3) 4_666 ?
W4 I2 2.808(3) . ?
W4 O3 2.16(15) . ?
W4 O25 2.15(15) . ?
I1 W4 2.814(4) 3_665 ?
I1 W4 2.814(4) 2_655 ?
I2 W4 2.808(3) 4_666 ?
I2 W4 2.811(3) 2_655 ?
S1 O3 1.45(10) . ?
S1 C1 1.62(6) . ?
S1 C4 1.62(6) . ?
S2 O25 1.51(12) . ?
S2 C2 1.90(7) . ?
S2 C3 1.90(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?

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
O1 W1 O4 87.0(4) . . ?
O1 W1 O6 151.4(13) . 2_755 ?
O1 W1 O10 76.4(10) . . ?
O4 W1 O6 86.5(10) . 2_755 ?
O4 W1 O10 76.6(14) . . ?
O6 W1 O1 87.1(10) . . ?
O6 W1 O4 154.0(17) . . ?
O6 W1 O6 86.8(19) . 2_755 ?
O6 W1 O10 75.0(8) 2_755 . ?
O6 W1 O10 77.4(9) . . ?
O8 W1 O1 106.5(15) . . ?
O8 W1 O4 99(2) . . ?
O8 W1 O6 102.0(15) . 2_755 ?
O8 W1 O6 107.3(17) . . ?
O8 W1 O10 174.4(15) . . ?
W1 O1 W1 117(2) 4_776 . ?
W1 O4 W1 117(3) . 6_556 ?
W1 O6 W1 117.4(14) . 3_775 ?
W1 O10 W1 89.92(9) . 6_556 ?
W1 O10 W1 90.13(6) 3_775 2_755 ?
W1 O10 W1 89.92(9) 4_776 3_775 ?
W1 O10 W1 179.93(11) . 5_756 ?
W1 O10 W1 90.13(6) 4_776 6_556 ?
W1 O10 W1 90.12(6) . 3_775 ?
W1 O10 W1 90.13(6) 6_556 5_756 ?
W1 O10 W1 179.93(9) 4_776 2_755 ?
W1 O10 W1 89.83(9) 4_776 . ?
W1 O10 W1 90.13(6) 4_776 5_756 ?
W1 O10 W1 89.83(9) 3_775 5_756 ?
W1 O10 W1 179.93(10) 6_556 3_775 ?
W1 O10 W1 89.83(9) 6_556 2_755 ?
W1 O10 W1 90.12(6) . 2_755 ?
W1 O10 W1 89.92(9) 5_756 2_755 ?
O12 W2 O2 104.8 . . ?
O12 W2 O9 102.9 . . ?
O12 W2 O13 101.0 . . ?
O12 W2 O17 105.2 . . ?
O12 W2 O18 176.8 . . ?
O2 W2 O9 87.0 . . ?
O2 W2 O13 154.1 . . ?
O2 W2 O17 87.1 . . ?
O2 W2 O18 77.8 . . ?
O9 W2 O18 75.3 . . ?
O13 W2 O9 86.4 . . ?
O13 W2 O17 87.0 . . ?
O13 W2 O18 76.3 . . ?
O17 W2 O9 151.8 . . ?
O17 W2 O18 76.6 . . ?
O11 W3 O17 86.9 . . ?
O11 W3 O18 76.2 . . ?
O11 W3 O20 86.4 . . ?
O15 W3 O11 154.0 . . ?
O15 W3 O17 87.1 . . ?
O15 W3 O18 77.8 . . ?
O15 W3 O20 87.0 . . ?
O17 W3 O18 76.5 . . ?
O17 W3 O20 151.8 . . ?
O20 W3 O18 75.2 . . ?
O21 W3 O11 101.1 . . ?
O21 W3 O15 104.9 . . ?
O21 W3 O17 105.2 . . ?
O21 W3 O18 176.8 . . ?
O21 W3 O20 103.0 . . ?
O5 W5 O18 75.3 . . ?
O7 W5 O5 151.8 . . ?
O7 W5 O18 76.6 . . ?
O9 W5 O5 87.0 . . ?
O9 W5 O7 87.1 . . ?
O9 W5 O18 77.8 . . ?
O9 W5 O22 154.1 . . ?
O19 W5 O5 103.0 . . ?
O19 W5 O7 105.1 . . ?
O19 W5 O9 104.8 . . ?
O19 W5 O18 176.9 . . ?
O19 W5 O22 101.1 . . ?
O22 W5 O5 86.5 . . ?
O22 W5 O7 86.9 . . ?
O22 W5 O18 76.3 . . ?
O14 W6 O16 103.0 . . ?
O14 W6 O18 176.8 . . ?
O14 W6 O20 104.9 . . ?
O14 W6 O22 101.0 . . ?
O14 W6 O24 105.2 . . ?
O16 W6 O18 75.3 . . ?
O20 W6 O16 87.0 . . ?
O20 W6 O18 77.8 . . ?
O20 W6 O22 154.10(5) . . ?
O20 W6 O24 87.1 . . ?
O22 W6 O16 86.4 . . ?
O22 W6 O18 76.3 . . ?
O22 W6 O24 86.9 . . ?
O24 W6 O16 151.8 . . ?
O24 W6 O18 76.5 . . ?
O2 W7 O18 75.3 . . ?
O5 W7 O2 87.0 . . ?
O5 W7 O11 154.0 . . ?
O5 W7 O18 77.8 . . ?
O5 W7 O24 87.0 . . ?
O11 W7 O2 86.4 . . ?
O11 W7 O18 76.3 . . ?
O11 W7 O24 86.9 . . ?
O23 W7 O2 103.0 . . ?
O23 W7 O5 104.9 . . ?
O23 W7 O11 101.1 . . ?
O23 W7 O18 176.8 . . ?
O23 W7 O24 105.2 . . ?
O24 W7 O2 151.8 . . ?
O24 W7 O18 76.5 . . ?
O7 W8 O15 151.8 . . ?
O7 W8 O18 76.5 . . ?
O13 W8 O7 86.8 . . ?
O13 W8 O15 86.5 . . ?
O13 W8 O18 76.3 . . ?
O15 W8 O18 75.3 . . ?
O16 W8 O7 87.1 . . ?
O16 W8 O13 154.0 . . ?
O16 W8 O15 87.0 . . ?
O16 W8 O18 77.7 . . ?
O26 W8 O7 105.2 . . ?
O26 W8 O13 101.1 . . ?
O26 W8 O15 103.0 . . ?
O26 W8 O16 104.9 . . ?
O26 W8 O18 176.9 . . ?
W2 O2 W7 116.9 . . ?
W7 O5 W5 116.9 . . ?
W5 O7 W8 117.0 . . ?
W5 O9 W2 116.9 . . ?
W7 O11 W3 117.5 . . ?
W2 O13 W8 117.5 . . ?
W3 O15 W8 116.9 . . ?
W8 O16 W6 116.9 . . ?
W3 O17 W2 117.0 . . ?
W2 O18 W3 89.9 . . ?
W2 O18 W8 89.9 . . ?
W3 O18 W8 90.0 . . ?
W5 O18 W2 90.1 . . ?
W5 O18 W3 179.96(19) . . ?
W5 O18 W7 90.1 . . ?
W5 O18 W8 89.9 . . ?
W6 O18 W2 179.9 . . ?
W6 O18 W3 90.1 . . ?
W6 O18 W5 89.9 . . ?
W6 O18 W7 90.0 . . ?
W6 O18 W8 90.1 . . ?
W7 O18 W2 90.1 . . ?
W7 O18 W3 90.0 . . ?
W7 O18 W8 179.96(14) . . ?
W6 O20 W3 116.9 . . ?
W5 O22 W6 117.4 . . ?
W7 O24 W6 117.0 . . ?
W4 W4 W4 60.000(1) 3_665 2_655 ?
W4 W4 W4 89.92(4) 2_655 5_656 ?
W4 W4 W4 90.08(3) 4_666 3_665 ?
W4 W4 W4 60.13(7) 4_666 2_655 ?
W4 W4 W4 59.86(7) 3_665 5_656 ?
W4 W4 W4 60.01(7) 4_666 5_656 ?
W4 W4 I1 61.94(5) 2_655 . ?
W4 W4 I1 122.05(8) 4_666 . ?
W4 W4 I1 121.78(8) 5_656 . ?
W4 W4 I1 61.94(4) 3_665 . ?
W4 W4 I2 121.94(9) 3_665 . ?
W4 W4 I2 121.83(9) 2_655 3_665 ?
W4 W4 I2 61.93(7) 4_666 4_666 ?
W4 W4 I2 121.79(9) 4_666 3_665 ?
W4 W4 I2 61.93(7) 4_666 . ?
W4 W4 I2 121.75(8) 3_665 4_666 ?
W4 W4 I2 61.92(7) 5_656 4_666 ?
W4 W4 I2 61.84(9) 3_665 3_665 ?
W4 W4 I2 121.92(9) 5_656 . ?
W4 W4 I2 61.95(9) 2_655 . ?
W4 W4 I2 61.80(8) 5_656 3_665 ?
W4 W4 I2 122.05(7) 2_655 4_666 ?
I2 W4 I1 89.96(7) . . ?
I2 W4 I1 175.29(9) 4_666 . ?
I2 W4 I1 89.90(7) 3_665 . ?
I2 W4 I2 89.66(11) 4_666 3_665 ?
I2 W4 I2 90.10(12) 4_666 . ?
I2 W4 I2 175.41(9) . 3_665 ?
O3 W4 W4 133(2) . 3_665 ?
O3 W4 W4 137(2) . 4_666 ?
O3 W4 W4 133(2) . 5_656 ?
O3 W4 W4 137(2) . 2_655 ?
O3 W4 I1 88(2) . . ?
O3 W4 I2 85(2) . 3_665 ?
O3 W4 I2 88(2) . 4_666 ?
O3 W4 I2 90(2) . . ?
O25 W4 W4 134(3) . 3_665 ?
O25 W4 W4 138.6(18) . 5_656 ?
O25 W4 W4 136(3) . 4_666 ?
O25 W4 W4 131.4(18) . 2_655 ?
O25 W4 I1 84(2) . . ?
O25 W4 I2 89(2) . 3_665 ?
O25 W4 I2 91(2) . 4_666 ?
O25 W4 I2 86(2) . . ?
W4 I1 W4 56.12(9) 3_665 . ?
W4 I1 W4 56.12(9) 3_665 2_655 ?
W4 I1 W4 56.12(9) 2_655 . ?
W4 I2 W4 56.20(8) . 2_655 ?
W4 I2 W4 56.14(7) 4_666 . ?
W4 I2 W4 56.28(7) 4_666 2_655 ?
O3 S1 C1 104(4) . . ?
O3 S1 C4 104(5) . . ?
C1 S1 C4 98(5) . . ?
O25 S2 C2 103(4) . . ?
O25 S2 C3 103(4) . . ?
C2 S2 C3 94(4) . . ?
S1 O3 W4 130(7) . . ?
S2 O25 W4 130(6) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S1 C4 H4A 109.5 . . ?
S1 C4 H4B 109.5 . . ?
S1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 W1 O6 W1 76.6(18) . . . 3_775 ?
O4 W1 O6 W1 0(4) . . . 3_775 ?
O6 W1 O6 W1 -75(2) 2_755 . . 3_775 ?
O8 W1 O6 W1 -177.0(18) . . . 3_775 ?
O10 W1 O6 W1 -0.1(14) . . . 3_775 ?
O12 W2 O2 W7 -178.2 . . . . ?
O2 W7 O5 W5 -75.5 . . . . ?
O5 W5 O9 W2 -75.6 . . . . ?
O7 W5 O9 W2 76.9 . . . . ?
O7 W8 O16 W6 76.9 . . . . ?
O9 W2 O2 W7 -75.6 . . . . ?
O11 W3 O15 W8 0.1 . . . . ?
O11 W7 O5 W5 0.2 . . . . ?
O13 W2 O2 W7 -0.1 . . . . ?
O13 W8 O16 W6 0.2 . . . . ?
O14 W6 O20 W3 -178.2 . . . . ?
O15 W8 O16 W6 -75.5 . . . . ?
O16 W6 O20 W3 -75.5 . . . . ?
O17 W2 O2 W7 76.9 . . . . ?
O17 W3 O15 W8 76.9 . . . . ?
O18 W2 O2 W7 0.0 . . . . ?
O18 W3 O15 W8 0.0 . . . . ?
O18 W5 O9 W2 0.0 . . . . ?
O18 W6 O20 W3 0.0 . . . . ?
O18 W7 O5 W5 0.1 . . . . ?
O18 W8 O16 W6 0.1 . . . . ?
O19 W5 O9 W2 -178.2 . . . . ?
O20 W3 O15 W8 -75.5 . . . . ?
O21 W3 O15 W8 -178.1 . . . . ?
O22 W5 O9 W2 0.1 . . . . ?
O22 W6 O20 W3 0.0 . . . . ?
O23 W7 O5 W5 -178.2 . . . . ?
O24 W6 O20 W3 76.9 . . . . ?
O24 W7 O5 W5 76.9 . . . . ?
O26 W8 O16 W6 -178.2 . . . . ?
C1 S1 O3 W4 131(6) . . . . ?
C2 S2 O25 W4 133(5) . . . . ?
C3 S2 O25 W4 -130(5) . . . . ?
C4 S1 O3 W4 -127(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT925_tav105              
;
PROBLEM: The Reported and Calculated Rho(max) Differ by . 4.42 eA-3
RESPONSE: The Reported and Calculated values differ likely due to a
differing peak interpolation algorithm for highly symmetric
structures with high residual peaks in special positions
;
_vrf_PLAT971_tav105              
;
PROBLEM: Check Calcd Resid. Dens. 0.75Ang From O22 17.18 eA-3
and related alerts
RESPONSE: The high residual electron density artefacts arise from the
presence of strong diffuse scattering
;
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_tav049
_database_code_depnum_ccdc_archive 'CCDC 2402993'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(O19 W6), C12 H36 I8 Mo6 O6 S6'
_chemical_formula_sum            'C12 H36 I8 Mo6 O44 S6 W12'
_chemical_formula_weight         4873.81
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_name_Hall           '-P 3 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, z-1/2'

_cell_length_a                   15.2662(7)
_cell_length_b                   15.2662(7)
_cell_length_c                   17.4257(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3517.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9357
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.84
_cell_measurement_theta_min      3.30
_shelx_estimated_absorpt_T_max   0.443
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    24.328
_exptl_absorpt_correction_T_max  0.0955
_exptl_absorpt_correction_T_min  0.0461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0772 after correction.
The Ratio of minimum to maximum transmission is 0.4827.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.602
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            71158
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.927
_diffrn_reflns_theta_min         1.540
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2600
_reflns_number_total             2813
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         9.054
_refine_diff_density_min         -5.007
_refine_diff_density_rms         0.750
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         2813
_refine_ls_number_restraints     577
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.1158
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+1283.6620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2625
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S2-C3 \\sim S2-C4
 with sigma of 0.02
 C3-O3 \\sim C4-O3
 with sigma of 0.04
 S1-C2 \\sim S1-C1
 with sigma of 0.02
 C2-O25 \\sim C1-O25
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O23) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(W7) \\sim Ueq, Uanis(O18)
\\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O17) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(W4) \\sim Ueq, Uanis(W2) \\sim Ueq, Uanis(W6) \\sim
Ueq, Uanis(W3) \\sim Ueq, Uanis(W5) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(O16)
\\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O24) \\sim Ueq,
Uanis(O7) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O26)
\\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O21) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O25) = Uanis(O3)
Uanis(C2) = Uanis(C4)
4. Rigid body (RIGU) restrains
 W7, O12, O18, O13, O2, O17, O9, W4, W6, W2, W5, W3, O14, O16, O20, O22, O24,
 O26, O7, O15, O19, O5, O21, O11, O23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3, S2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O25, S1, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O12(0.166667) O14(0.166667) W4(0.166667) O16(0.166667)
 O18(0.166667) O20(0.166667) O22(0.166667) O24(0.166667) W6(0.166667)
 W7(0.166667) W2(0.166667) W5(0.166667) W3(0.166667) O26(0.166667)
 O13(0.166667) O7(0.166667) O15(0.166667) O2(0.166667) O17(0.166667)
 O9(0.166667) O19(0.166667) O5(0.166667) O21(0.166667) O11(0.166667)
 O23(0.166667) O3(0.5) S2(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) C4(0.5)
 H4A(0.5) H4B(0.5) H4C(0.5) O25(0.5) S1(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5)
6.a Free rotating group:
 O12(O14,W4,O16,O18,O20,O22,O24,W6,W7,W2,W5,W3,O26,O13,O7,O15,O2,O17,O9,O19,O5,
 O21,O11,O23)
6.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.33331(12) 1.54234(10) 0.67308(7) 0.0242(4) Uani 1 1 d . . . . .
I1 I 1.6667 1.3333 0.55367(18) 0.0214(7) Uani 1 3 d S T P B .
I2 I 1.66700(18) 1.12280(16) 0.68484(12) 0.0253(5) Uani 1 1 d . . . . .
Mo1 Mo 1.56679(19) 1.23306(19) 0.68767(14) 0.0162(5) Uani 1 1 d . . . . .
O1 O 1.2325(13) 1.465(3) 0.7500 0.029(8) Uani 1 2 d S T P . .
O4 O 1.4336(14) 1.5664(14) 0.7500 0.033(8) Uani 1 2 d S T P . .
O6 O 1.2361(19) 1.5650(17) 0.6256(13) 0.026(5) Uani 1 1 d . . . . .
O8 O 1.342(2) 1.454(2) 0.6182(18) 0.040(7) Uani 1 1 d . . . . .
O10 O 1.3333 1.6667 0.7500 0.013(9) Uani 1 6 d S T P . .
O12 O 0.771(3) 0.810(2) 0.860(3) 0.034(8) Uani 0.1667 1 d G U P A -1
O14 O 1.229(3) 1.203(3) 0.589(3) 0.032(8) Uani 0.1667 1 d G U P A -1
W4 W 1.134(3) 1.115(2) 0.6464(15) 0.030(4) Uani 0.1667 1 d G U P A -1
O16 O 1.009(3) 1.096(3) 0.5954(7) 0.031(5) Uani 0.1667 1 d G U P A -1
O18 O 1.0032(19) 1.0026(17) 0.72487(19) 0.032(4) Uani 0.1667 1 d G U P A -1
O20 O 1.104(3) 0.991(3) 0.6052(11) 0.030(5) Uani 0.1667 1 d G U P A -1
O22 O 1.1173(18) 1.2012(18) 0.7177(18) 0.032(5) Uani 0.1667 1 d G U P A -1
O24 O 1.2028(19) 1.0878(18) 0.728(2) 0.031(5) Uani 0.1667 1 d G U P A -1
W6 W 0.887(3) 1.009(2) 0.6429(12) 0.030(3) Uani 0.1667 1 d G U P A -1
W7 W 0.872(2) 0.8899(17) 0.8033(16) 0.039(4) Uani 0.1667 1 d G U P A -1
W2 W 1.014(2) 1.1373(16) 0.7946(9) 0.031(3) Uani 0.1667 1 d G U P A -1
W5 W 0.992(3) 0.868(2) 0.6552(10) 0.029(3) Uani 0.1667 1 d G U P A -1
W3 W 1.120(2) 0.9957(17) 0.8070(12) 0.033(3) Uani 0.1667 1 d G U P A -1
O26 O 0.796(3) 1.008(3) 0.583(2) 0.032(8) Uani 0.1667 1 d G U P A -1
O13 O 0.8043(19) 0.9176(17) 0.722(2) 0.035(6) Uani 0.1667 1 d G U P A -1
O7 O 0.9181(18) 1.1167(17) 0.7149(12) 0.030(5) Uani 0.1667 1 d G U P A -1
O15 O 0.903(3) 0.896(3) 0.6028(13) 0.031(5) Uani 0.1667 1 d G U P A -1
O2 O 0.985(3) 0.904(2) 0.8543(7) 0.033(5) Uani 0.1667 1 d G U P A -1
O17 O 0.889(2) 0.8031(17) 0.7319(18) 0.034(5) Uani 0.1667 1 d G U P A -1
O9 O 0.909(3) 1.0265(19) 0.8441(10) 0.032(5) Uani 0.1667 1 d G U P A -1
O19 O 1.029(3) 1.240(2) 0.8451(17) 0.028(8) Uani 0.1667 1 d G U P A -1
O5 O 1.108(3) 1.102(2) 0.8475(13) 0.029(5) Uani 0.1667 1 d G U P A -1
O21 O 0.991(3) 0.770(3) 0.6048(16) 0.030(8) Uani 0.1667 1 d G U P A -1
O11 O 1.088(2) 0.8888(18) 0.7348(12) 0.034(5) Uani 0.1667 1 d G U P A -1
O23 O 1.202(3) 0.984(2) 0.867(2) 0.025(8) Uani 0.1667 1 d G U P A -1
O3 O 1.457(9) 1.119(10) 0.615(8) 0.025(5) Uani 0.5 1 d D U P B -1
S2 S 1.3391(12) 1.0752(12) 0.6219(8) 0.020(3) Uani 0.5 1 d D U P B -1
C3 C 1.302(5) 1.089(6) 0.536(3) 0.033(11) Uani 0.5 1 d D U P B -1
H3A H 1.2291 1.0626 0.5364 0.049 Uiso 0.5 1 calc R U P B -1
H3B H 1.3373 1.1608 0.5224 0.049 Uiso 0.5 1 calc R U P B -1
H3C H 1.3184 1.0515 0.4983 0.049 Uiso 0.5 1 calc R U P B -1
C4 C 1.290(5) 0.951(4) 0.619(4) 0.027(6) Uani 0.5 1 d D U P B -1
H4A H 1.2159 0.9183 0.6226 0.041 Uiso 0.5 1 calc R U P B -1
H4B H 1.3081 0.9321 0.5702 0.041 Uiso 0.5 1 calc R U P B -1
H4C H 1.3157 0.9294 0.6617 0.041 Uiso 0.5 1 calc R U P B -1
O25 O 1.455(9) 1.124(10) 0.610(7) 0.025(5) Uani 0.5 1 d D U P B -2
S1 S 1.4083(13) 1.0054(14) 0.6114(9) 0.028(3) Uani 0.5 1 d D U P B -2
C2 C 1.276(4) 0.959(5) 0.588(4) 0.027(6) Uani 0.5 1 d D U P B -2
H2A H 1.2393 0.8852 0.5877 0.041 Uiso 0.5 1 calc R U P B -2
H2B H 1.2464 0.9834 0.6269 0.041 Uiso 0.5 1 calc R U P B -2
H2C H 1.2714 0.9846 0.5376 0.041 Uiso 0.5 1 calc R U P B -2
C1 C 1.435(6) 0.979(6) 0.515(3) 0.033(11) Uani 0.5 1 d D U P B -2
H1A H 1.4095 0.9060 0.5099 0.050 Uiso 0.5 1 calc R U P B -2
H1B H 1.4027 1.0004 0.4774 0.050 Uiso 0.5 1 calc R U P B -2
H1C H 1.5087 1.0156 0.5068 0.050 Uiso 0.5 1 calc R U P B -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 O1 1.934(18) . ?
W1 O4 1.93(2) . ?
W1 O6 1.98(2) 2_875 ?
W1 O6 1.88(3) . ?
W1 O8 1.71(3) . ?
W1 O10 2.3234(13) . ?
I1 Mo1 2.791(4) . ?
I1 Mo1 2.791(4) 3_785 ?
I1 Mo1 2.791(4) 2_865 ?
I2 Mo1 2.791(3) 5_756 ?
I2 Mo1 2.790(3) 2_865 ?
I2 Mo1 2.784(3) . ?
Mo1 I2 2.790(3) 3_785 ?
Mo1 I2 2.791(3) 5_756 ?
Mo1 Mo1 2.661(5) 6_566 ?
Mo1 Mo1 2.646(4) 3_785 ?
Mo1 Mo1 2.646(4) 2_865 ?
Mo1 Mo1 2.650(5) 5_756 ?
Mo1 O3 2.12(17) . ?
Mo1 O25 2.17(17) . ?
O1 W1 1.934(18) 5_656 ?
O4 W1 1.93(2) 4_886 ?
O6 W1 1.98(2) 3_685 ?
O10 W1 2.3234(13) 2_875 ?
O10 W1 2.3234(13) 5_656 ?
O10 W1 2.3234(13) 3_685 ?
O10 W1 2.3234(13) 6_576 ?
O10 W1 2.3234(13) 4_886 ?
O12 W7 1.7182 . ?
O14 W4 1.7176 . ?
W4 O16 1.9964 . ?
W4 O18 2.3226 . ?
W4 O20 1.8591 . ?
W4 O22 1.9202 . ?
W4 O24 1.9258 . ?
O16 W6 1.8591 . ?
O18 W6 2.3232 . ?
O18 W7 2.3233 . ?
O18 W2 2.3226 . ?
O18 W5 2.3233 . ?
O18 W3 2.3235 . ?
O20 W5 1.9959 . ?
O22 W2 1.9213 . ?
O24 W3 1.9260 . ?
W6 O26 1.7172 . ?
W6 O13 1.9205 . ?
W6 O7 1.9251 . ?
W6 O15 1.9968 . ?
W7 O13 1.9200 . ?
W7 O2 1.8587 . ?
W7 O17 1.9261 . ?
W7 O9 1.9968 . ?
W2 O7 1.9260 . ?
W2 O9 1.8589 . ?
W2 O19 1.7176 . ?
W2 O5 1.9954 . ?
W5 O15 1.8600 . ?
W5 O17 1.9249 . ?
W5 O21 1.7170 . ?
W5 O11 1.9201 . ?
W3 O2 1.9970 . ?
W3 O5 1.8593 . ?
W3 O11 1.9214 . ?
W3 O23 1.7176 . ?
O3 S2 1.58(11) . ?
S2 C3 1.65(5) . ?
S2 C4 1.65(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O25 S1 1.59(13) . ?
S1 C2 1.82(5) . ?
S1 C1 1.82(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

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
O1 W1 O6 152.4(11) . 2_875 ?
O1 W1 O10 76.9(9) . . ?
O4 W1 O1 87.0(3) . . ?
O4 W1 O6 87.0(7) . 2_875 ?
O4 W1 O10 76.5(10) . . ?
O6 W1 O1 87.5(8) . . ?
O6 W1 O4 153.9(12) . . ?
O6 W1 O6 86.1(14) . 2_875 ?
O6 W1 O10 77.3(7) . . ?
O6 W1 O10 75.5(7) 2_875 . ?
O8 W1 O1 104.9(13) . . ?
O8 W1 O4 100.1(15) . . ?
O8 W1 O6 106.0(13) . . ?
O8 W1 O6 102.6(12) . 2_875 ?
O8 W1 O10 176.1(10) . . ?
Mo1 I1 Mo1 56.61(10) . 3_785 ?
Mo1 I1 Mo1 56.61(10) 2_865 . ?
Mo1 I1 Mo1 56.61(10) 2_865 3_785 ?
Mo1 I2 Mo1 56.78(10) . 5_756 ?
Mo1 I2 Mo1 56.95(10) 2_865 5_756 ?
Mo1 I2 Mo1 56.68(11) . 2_865 ?
I1 Mo1 I2 175.94(12) . 5_756 ?
I2 Mo1 I1 89.99(8) 3_785 . ?
I2 Mo1 I1 90.12(9) . . ?
I2 Mo1 I2 90.05(12) . 5_756 ?
I2 Mo1 I2 176.12(12) . 3_785 ?
I2 Mo1 I2 89.56(11) 3_785 5_756 ?
Mo1 Mo1 I1 61.70(5) 3_785 . ?
Mo1 Mo1 I1 122.00(13) 5_756 . ?
Mo1 Mo1 I1 121.60(13) 6_566 . ?
Mo1 Mo1 I1 61.70(5) 2_865 . ?
Mo1 Mo1 I2 61.52(9) 6_566 5_756 ?
Mo1 Mo1 I2 61.74(10) 5_756 . ?
Mo1 Mo1 I2 121.77(13) 3_785 . ?
Mo1 Mo1 I2 121.42(9) 3_785 5_756 ?
Mo1 Mo1 I2 61.54(13) 3_785 3_785 ?
Mo1 Mo1 I2 121.49(12) 6_566 . ?
Mo1 Mo1 I2 61.49(9) 5_756 5_756 ?
Mo1 Mo1 I2 61.78(13) 2_865 . ?
Mo1 Mo1 I2 61.53(10) 6_566 3_785 ?
Mo1 Mo1 I2 121.53(13) 2_865 3_785 ?
Mo1 Mo1 I2 121.79(9) 2_865 5_756 ?
Mo1 Mo1 I2 121.27(14) 5_756 3_785 ?
Mo1 Mo1 Mo1 60.32(12) 2_865 5_756 ?
Mo1 Mo1 Mo1 59.92(12) 3_785 6_566 ?
Mo1 Mo1 Mo1 60.000(1) 2_865 3_785 ?
Mo1 Mo1 Mo1 59.76(12) 5_756 6_566 ?
Mo1 Mo1 Mo1 89.89(6) 2_865 6_566 ?
Mo1 Mo1 Mo1 90.11(6) 3_785 5_756 ?
O3 Mo1 I1 87(2) . . ?
O3 Mo1 I2 89(2) . 3_785 ?
O3 Mo1 I2 87(2) . . ?
O3 Mo1 I2 89(2) . 5_756 ?
O3 Mo1 Mo1 133(3) . 2_865 ?
O3 Mo1 Mo1 134.9(19) . 5_756 ?
O3 Mo1 Mo1 135.0(19) . 3_785 ?
O3 Mo1 Mo1 137(3) . 6_566 ?
O25 Mo1 I1 84(2) . . ?
O25 Mo1 I2 87(2) . 3_785 ?
O25 Mo1 I2 89(2) . . ?
O25 Mo1 I2 92(2) . 5_756 ?
O25 Mo1 Mo1 133(2) . 2_865 ?
O25 Mo1 Mo1 137(2) . 6_566 ?
O25 Mo1 Mo1 131(2) . 3_785 ?
O25 Mo1 Mo1 138(2) . 5_756 ?
W1 O1 W1 116.2(17) . 5_656 ?
W1 O4 W1 117.0(19) 4_886 . ?
W1 O6 W1 117.1(11) . 3_685 ?
W1 O10 W1 89.97(7) 4_886 . ?
W1 O10 W1 89.95(7) 5_656 . ?
W1 O10 W1 90.04(5) 6_576 5_656 ?
W1 O10 W1 90.04(5) 3_685 2_875 ?
W1 O10 W1 90.04(5) 3_685 . ?
W1 O10 W1 89.95(7) 6_576 3_685 ?
W1 O10 W1 90.04(5) 2_875 . ?
W1 O10 W1 90.04(5) 5_656 4_886 ?
W1 O10 W1 89.97(7) 3_685 5_656 ?
W1 O10 W1 179.98(10) 3_685 4_886 ?
W1 O10 W1 89.97(7) 6_576 2_875 ?
W1 O10 W1 90.04(5) 6_576 4_886 ?
W1 O10 W1 89.95(7) 2_875 4_886 ?
W1 O10 W1 179.98(6) 6_576 . ?
W1 O10 W1 179.98(8) 5_656 2_875 ?
O14 W4 O16 103.0 . . ?
O14 W4 O18 176.8 . . ?
O14 W4 O20 104.9 . . ?
O14 W4 O22 101.1 . . ?
O14 W4 O24 105.2 . . ?
O16 W4 O18 75.3 . . ?
O20 W4 O16 87.0 . . ?
O20 W4 O18 77.8 . . ?
O20 W4 O22 154.1 . . ?
O20 W4 O24 87.1 . . ?
O22 W4 O16 86.4 . . ?
O22 W4 O18 76.3 . . ?
O22 W4 O24 86.9 . . ?
O24 W4 O16 151.8 . . ?
O24 W4 O18 76.5 . . ?
W6 O16 W4 116.9 . . ?
W4 O18 W6 90.1 . . ?
W4 O18 W7 179.98(9) . . ?
W4 O18 W5 90.0 . . ?
W4 O18 W3 90.0 . . ?
W6 O18 W7 89.9 . . ?
W6 O18 W5 90.1 . . ?
W6 O18 W3 180.0(2) . . ?
W7 O18 W5 89.9 . . ?
W7 O18 W3 90.0 . . ?
W2 O18 W4 90.0 . . ?
W2 O18 W6 90.0 . . ?
W2 O18 W7 90.0 . . ?
W2 O18 W5 179.98(9) . . ?
W2 O18 W3 90.0 . . ?
W5 O18 W3 90.0 . . ?
W4 O20 W5 116.9 . . ?
W4 O22 W2 117.5 . . ?
W4 O24 W3 117.0 . . ?
O16 W6 O18 77.8 . . ?
O16 W6 O13 154.0 . . ?
O16 W6 O7 87.1 . . ?
O16 W6 O15 87.0 . . ?
O26 W6 O16 104.8 . . ?
O26 W6 O18 176.9 . . ?
O26 W6 O13 101.1 . . ?
O26 W6 O7 105.2 . . ?
O26 W6 O15 103.0 . . ?
O13 W6 O18 76.3 . . ?
O13 W6 O7 86.9 . . ?
O13 W6 O15 86.5 . . ?
O7 W6 O18 76.5 . . ?
O7 W6 O15 151.8 . . ?
O15 W6 O18 75.3 . . ?
O12 W7 O18 176.8 . . ?
O12 W7 O13 101.1 . . ?
O12 W7 O2 104.8 . . ?
O12 W7 O17 105.2 . . ?
O12 W7 O9 103.0 . . ?
O13 W7 O18 76.3 . . ?
O13 W7 O17 86.9 . . ?
O13 W7 O9 86.5 . . ?
O2 W7 O18 77.8 . . ?
O2 W7 O13 154.1 . . ?
O2 W7 O17 87.1 . . ?
O2 W7 O9 87.0 . . ?
O17 W7 O18 76.5 . . ?
O17 W7 O9 151.8 . . ?
O9 W7 O18 75.3 . . ?
O22 W2 O18 76.3 . . ?
O22 W2 O7 86.9 . . ?
O22 W2 O5 86.5 . . ?
O7 W2 O18 76.5 . . ?
O7 W2 O5 151.8 . . ?
O9 W2 O18 77.8 . . ?
O9 W2 O22 154.1 . . ?
O9 W2 O7 87.1 . . ?
O9 W2 O5 87.0 . . ?
O19 W2 O18 176.9 . . ?
O19 W2 O22 101.1 . . ?
O19 W2 O7 105.2 . . ?
O19 W2 O9 104.8 . . ?
O19 W2 O5 103.0 . . ?
O5 W2 O18 75.3 . . ?
O20 W5 O18 75.3 . . ?
O15 W5 O18 77.8 . . ?
O15 W5 O20 87.0 . . ?
O15 W5 O17 87.1 . . ?
O15 W5 O11 154.1 . . ?
O17 W5 O18 76.5 . . ?
O17 W5 O20 151.8 . . ?
O21 W5 O18 176.9 . . ?
O21 W5 O20 103.0 . . ?
O21 W5 O15 104.8 . . ?
O21 W5 O17 105.2 . . ?
O21 W5 O11 101.1 . . ?
O11 W5 O18 76.3 . . ?
O11 W5 O20 86.5 . . ?
O11 W5 O17 86.9 . . ?
O24 W3 O18 76.5 . . ?
O24 W3 O2 151.8 . . ?
O2 W3 O18 75.3 . . ?
O5 W3 O18 77.8 . . ?
O5 W3 O24 87.1 . . ?
O5 W3 O2 87.0 . . ?
O5 W3 O11 154.0 . . ?
O11 W3 O18 76.2 . . ?
O11 W3 O24 86.9 . . ?
O11 W3 O2 86.5 . . ?
O23 W3 O18 176.8 . . ?
O23 W3 O24 105.2 . . ?
O23 W3 O2 103.0 . . ?
O23 W3 O5 104.9 . . ?
O23 W3 O11 101.1 . . ?
W7 O13 W6 117.5 . . ?
W6 O7 W2 117.0 . . ?
W5 O15 W6 116.9 . . ?
W7 O2 W3 116.9 . . ?
W5 O17 W7 117.0 . . ?
W2 O9 W7 116.9 . . ?
W3 O5 W2 116.9 . . ?
W5 O11 W3 117.5 . . ?
S2 O3 Mo1 125(8) . . ?
O3 S2 C3 106(4) . . ?
O3 S2 C4 105(4) . . ?
C3 S2 C4 97(4) . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 O25 Mo1 127(6) . . ?
O25 S1 C2 102(4) . . ?
O25 S1 C1 103(4) . . ?
C1 S1 C2 92(3) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O3 S2 C3 126(5) . . . . ?
Mo1 O3 S2 C4 -132(5) . . . . ?
Mo1 O25 S1 C2 141(5) . . . . ?
Mo1 O25 S1 C1 -124(5) . . . . ?
O1 W1 O6 W1 76.6(14) . . . 3_685 ?
O4 W1 O6 W1 -1(3) . . . 3_685 ?
O6 W1 O6 W1 -76.5(14) 2_875 . . 3_685 ?
O8 W1 O6 W1 -178.6(14) . . . 3_685 ?
O10 W1 O6 W1 -0.5(10) . . . 3_685 ?
O12 W7 O2 W3 -178.2 . . . . ?
O14 W4 O20 W5 -178.2 . . . . ?
W4 O16 W6 O18 0.1 . . . . ?
W4 O16 W6 O26 -178.2 . . . . ?
W4 O16 W6 O13 0.1 . . . . ?
W4 O16 W6 O7 76.9 . . . . ?
W4 O16 W6 O15 -75.5 . . . . ?
O16 W4 O20 W5 -75.5 . . . . ?
O18 W4 O20 W5 0.1 . . . . ?
O18 W7 O2 W3 0.0 . . . . ?
O18 W2 O9 W7 0.0 . . . . ?
O18 W5 O15 W6 0.0 . . . . ?
O18 W3 O5 W2 0.1 . . . . ?
O20 W5 O15 W6 -75.5 . . . . ?
O22 W4 O20 W5 0.1 . . . . ?
O22 W2 O9 W7 0.2 . . . . ?
O24 W4 O20 W5 76.9 . . . . ?
O24 W3 O5 W2 76.9 . . . . ?
O13 W7 O2 W3 0.0 . . . . ?
O7 W2 O9 W7 76.9 . . . . ?
O2 W3 O5 W2 -75.5 . . . . ?
O17 W7 O2 W3 76.9 . . . . ?
O17 W5 O15 W6 76.9 . . . . ?
O9 W7 O2 W3 -75.5 . . . . ?
O19 W2 O9 W7 -178.2 . . . . ?
O5 W2 O9 W7 -75.5 . . . . ?
O21 W5 O15 W6 -178.2 . . . . ?
O11 W5 O15 W6 0.2 . . . . ?
O11 W3 O5 W2 0.2 . . . . ?
O23 W3 O5 W2 -178.1 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT925_tav049              
;
PROBLEM: The Reported and Calculated Rho(max) Differ by . 4.42 eA-3
RESPONSE: The Reported and Calculated values differ likely due to a
differing peak interpolation algorithm for highly symmetric
structures with high residual peaks in special positions
;
_vrf_PLAT971_tav049              
;
 PROBLEM: Check Calcd Resid. Dens.  1.59Ang From O16            13.47 eA-3
and related alerts
RESPONSE: The high residual electron density artefacts arise from the
presence of strong diffuse scattering
;
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_gea008
_database_code_depnum_ccdc_archive 'CCDC 2402992'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-11-15 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2023-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(O19 W6), C12 H36 I8 Mo6 O6 S6'
_chemical_formula_sum            'C12 H36 I8 Mo6 O44 S6 W12'
_chemical_formula_weight         4873.81
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.2540(3)
_cell_length_b                   12.4723(3)
_cell_length_c                   24.5269(6)
_cell_angle_alpha                75.5510(10)
_cell_angle_beta                 78.8620(10)
_cell_angle_gamma                75.8240(10)
_cell_volume                     3484.48(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.440
_shelx_estimated_absorpt_T_min   0.103
_exptl_absorpt_coefficient_mu    24.556
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0989 before and 0.0577 after correction.
The Ratio of minimum to maximum transmission is 0.7161.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    4.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            61607
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15519
_reflns_number_total             19519
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.994
_refine_diff_density_min         -2.498
_refine_diff_density_rms         0.324
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     844
_refine_ls_number_reflns         19519
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0254P)²+25.6758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S3-C5 = S5-C13
 1.78 with sigma of 0.02
 S7-C7 \\sim S7-C15
 with sigma of 0.02
 C7-O63 \\sim C15-O63
 with sigma of 0.04
 S2-C2 \\sim S2-C17
 with sigma of 0.02
 C2-O2 \\sim C17-O2
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S7 \\sim O63 \\sim C7 \\sim C15: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
S2 \\sim O2 \\sim C2 \\sim C17: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
Uiso(C7) = Uiso(S7) = Uiso(C15) = Uiso(O63)
Uiso(C2) = Uiso(S2) = Uiso(O2) = Uiso(C17)
4. Rigid body (RIGU) restrains
 S7, O63, C7, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S2, O2, C2, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(S3)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=
 1-FVAR(1)
 Sof(S5)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=FVAR(1)
 Sof(O11)=Sof(W7)=Sof(W8)=Sof(W10)=Sof(W13)=Sof(W15)=Sof(W17)=Sof(O3)=Sof(O7)=
 Sof(O13)=Sof(O15)=Sof(O23)=Sof(O25)=Sof(O27)=Sof(O29)=Sof(O31)=Sof(O45)=
 Sof(O47)=Sof(O49)=Sof(O51)=Sof(O53)=Sof(O55)=Sof(O57)=Sof(O59)=Sof(O61)=1-
 FVAR(2)
 Sof(W9)=Sof(W11)=Sof(W12)=Sof(W14)=Sof(W16)=Sof(W18)=Sof(O5)=Sof(O17)=
 Sof(O18)=Sof(O19)=Sof(O21)=Sof(O22)=Sof(O36)=Sof(O39)=Sof(O40)=Sof(O42)=
 Sof(O43)=Sof(O44)=Sof(O48)=Sof(O50)=Sof(O54)=Sof(O56)=Sof(O58)=Sof(O60)=
 Sof(O64)=FVAR(2)
 Sof(O63)=Sof(S7)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=1-FVAR(3)
 Sof(S9)=Sof(O26)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C16)=Sof(H16A)=
 Sof(H16B)=Sof(H16C)=FVAR(3)
 Sof(O2)=Sof(S2)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=1-FVAR(4)
 Sof(S8)=Sof(O34)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=FVAR(4)
 Fixed Uiso: O11(0.05) W7(0.05) W8(0.05) W10(0.05) W13(0.05) W15(0.05)
 W17(0.05) O3(0.05) O7(0.05) O13(0.05) O15(0.05) O23(0.05) O25(0.05) O27(0.05)
 O29(0.05) O31(0.05) O45(0.05) O47(0.05) O49(0.05) O51(0.05) O53(0.05)
 O55(0.05) O57(0.05) O59(0.05) O61(0.05)
6.a Free rotating group:
 O11(W7,W8,W10,W13,W15,W17,O3,O7,O13,O15,O23,O25,O27,O29,O31,O45,O47,O49,O51,
 O53,O55,O57,O59,O61), O2(S2,C2,C17), O63(S7,C7,C15)
6.b Me refined with riding coordinates:
 C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,
 H6C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.53095(3) -0.13906(3) 0.59041(2) 0.01782(7) Uani 1 1 d . . . . .
W2 W 1.52635(3) -0.25694(3) 0.48478(2) 0.02038(8) Uani 1 1 d . . . . .
W3 W 1.68324(3) -0.37838(3) 0.65374(2) 0.02098(8) Uani 1 1 d . . . . .
W4 W 1.43887(3) -0.37538(3) 0.61621(2) 0.01897(7) Uani 1 1 d . . . . .
W5 W 1.67766(3) -0.49549(3) 0.54845(2) 0.01988(7) Uani 1 1 d . . . . .
W6 W 1.77048(3) -0.25821(3) 0.52232(2) 0.02221(8) Uani 1 1 d . . . . .
O4 O 1.6796(5) -0.1282(5) 0.5490(3) 0.0229(13) Uani 1 1 d . . . . .
O6 O 1.6101(5) -0.2240(5) 0.6539(2) 0.0221(13) Uani 1 1 d . . . . .
O8 O 1.8017(5) -0.3201(6) 0.5988(3) 0.0277(14) Uani 1 1 d . . . . .
O9 O 1.4763(6) -0.0111(5) 0.6080(3) 0.0280(15) Uani 1 1 d . . . . .
O10 O 1.4135(5) -0.2221(5) 0.6252(3) 0.0201(12) Uani 1 1 d . . . . .
O12 O 1.7964(5) -0.4128(6) 0.5140(3) 0.0280(15) Uani 1 1 d . . . . .
O14 O 1.7279(6) -0.5100(5) 0.6198(3) 0.0254(14) Uani 1 1 d . . . . .
O16 O 1.5308(5) -0.5071(5) 0.5899(3) 0.0225(13) Uani 1 1 d . . . . .
O20 O 1.6009(5) -0.4128(5) 0.4857(3) 0.0236(13) Uani 1 1 d . . . . .
O30 O 1.5359(5) -0.4143(5) 0.6747(2) 0.0201(13) Uani 1 1 d . . . . .
O32 O 1.4814(5) -0.1263(5) 0.5192(3) 0.0235(13) Uani 1 1 d . . . . .
O33 O 1.4677(6) -0.2170(6) 0.4232(3) 0.0330(16) Uani 1 1 d . . . . .
O35 O 1.8924(6) -0.2143(7) 0.4880(3) 0.0372(18) Uani 1 1 d . . . . .
O37 O 1.7418(6) -0.4219(6) 0.7150(3) 0.0369(17) Uani 1 1 d . . . . .
O41 O 1.6053(5) -0.3182(5) 0.5698(2) 0.0176(12) Uani 1 1 d . . . . .
O46 O 1.4080(5) -0.3158(5) 0.5405(3) 0.0231(13) Uani 1 1 d . . . . .
O52 O 1.6747(6) -0.2208(5) 0.4636(3) 0.0261(14) Uani 1 1 d . . . . .
O62 O 1.7351(6) -0.6260(6) 0.5329(3) 0.0322(16) Uani 1 1 d . . . . .
O65 O 1.3171(6) -0.4169(6) 0.6499(3) 0.0303(15) Uani 1 1 d . . . . .
O11 O 0.4232(9) 0.2381(10) 1.0804(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
W7 W 0.1553(5) 0.3124(8) 0.9585(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
W8 W 0.2679(7) 0.5343(6) 0.9414(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
W10 W 0.2819(8) 0.4195(6) 0.8328(3) 0.050 Uiso 0.075(3) 1 d G U P A 2
W13 W 0.5131(6) 0.3950(6) 0.8882(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
W15 W 0.3859(6) 0.2880(7) 1.0140(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
W17 W 0.4005(6) 0.1730(5) 0.9051(5) 0.050 Uiso 0.075(3) 1 d G U P A 2
O3 O 0.1381(6) 0.4653(8) 0.9653(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O7 O 0.3454(8) 0.2609(6) 0.8356(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O13 O 0.5311(6) 0.2402(6) 0.8807(5) 0.050 Uiso 0.075(3) 1 d G U P A 2
O15 O 0.2434(7) 0.1757(6) 0.9367(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O23 O 0.2389(9) 0.5504(5) 0.8652(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O25 O 0.3351(5) 0.3529(5) 0.9232(3) 0.050 Uiso 0.075(3) 1 d G U P A 2
O27 O 0.4365(8) 0.4389(6) 0.8226(3) 0.050 Uiso 0.075(3) 1 d G U P A 2
O29 O 0.4286(7) 0.1543(5) 0.9807(5) 0.050 Uiso 0.075(3) 1 d G U P A 2
O31 O 0.4486(9) 0.0404(5) 0.8910(6) 0.050 Uiso 0.075(3) 1 d G U P A 2
O45 O 0.4241(8) 0.5325(5) 0.9090(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O47 O 0.3229(7) 0.4468(8) 1.0104(3) 0.050 Uiso 0.075(3) 1 d G U P A 2
O49 O 0.2221(10) 0.6671(7) 0.9545(5) 0.050 Uiso 0.075(3) 1 d G U P A 2
O51 O 0.5198(6) 0.3342(7) 0.9680(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O53 O 0.6440(7) 0.4256(9) 0.8628(5) 0.050 Uiso 0.075(3) 1 d G U P A 2
O55 O 0.1483(6) 0.3727(7) 0.8787(4) 0.050 Uiso 0.075(3) 1 d G U P A 2
O57 O 0.2397(11) 0.4656(8) 0.7668(3) 0.050 Uiso 0.075(3) 1 d G U P A 2
O59 O 0.2328(7) 0.2685(8) 1.0247(3) 0.050 Uiso 0.075(3) 1 d G U P A 2
O61 O 0.0243(6) 0.2815(11) 0.9844(5) 0.050 Uiso 0.075(3) 1 d G U P A 2
W9 W 0.49378(4) 0.39505(4) 0.87311(3) 0.02278(14) Uani 0.925(3) 1 d . . P A 1
W11 W 0.39158(4) 0.16755(3) 0.88732(3) 0.02249(15) Uani 0.925(3) 1 d . . P A 1
W12 W 0.38690(4) 0.26834(5) 0.99972(3) 0.02416(14) Uani 0.925(3) 1 d . . P A 1
W14 W 0.25077(4) 0.51650(4) 0.93739(2) 0.02009(12) Uani 0.925(3) 1 d . . P A 1
W16 W 0.25481(5) 0.41569(4) 0.82528(2) 0.02094(13) Uani 0.925(3) 1 d . . P A 1
W18 W 0.14853(3) 0.28912(5) 0.95169(2) 0.02045(13) Uani 0.925(3) 1 d . . P A 1
O5 O 0.4350(7) 0.2128(7) 1.0637(3) 0.041(2) Uani 0.925(3) 1 d . . P A 1
O17 O 0.0227(6) 0.2492(7) 0.9807(3) 0.0333(17) Uani 0.925(3) 1 d . . P A 1
O18 O 0.1289(6) 0.3584(5) 0.8737(3) 0.0224(14) Uani 0.925(3) 1 d . . P A 1
O19 O 0.2028(7) 0.4674(6) 0.7620(3) 0.0329(18) Uani 0.925(3) 1 d . . P A 1
O21 O 0.3220(5) 0.3414(5) 0.9124(3) 0.0143(12) Uani 0.925(3) 1 d . . P A 1
O22 O 0.4032(6) 0.5254(5) 0.9004(3) 0.0242(15) Uani 0.925(3) 1 d . . P A 1
O36 O 0.5132(5) 0.3253(6) 0.9513(3) 0.0257(15) Uani 0.925(3) 1 d . . P A 1
O39 O 0.6202(6) 0.4345(6) 0.8444(3) 0.0349(18) Uani 0.925(3) 1 d . . P A 1
O40 O 0.2111(6) 0.5401(5) 0.8626(3) 0.0232(14) Uani 0.925(3) 1 d . . P A 1
O42 O 0.3246(6) 0.2607(6) 0.8217(3) 0.0265(15) Uani 0.925(3) 1 d . . P A 1
O43 O 0.4075(6) 0.4428(6) 0.8110(3) 0.0255(15) Uani 0.925(3) 1 d . . P A 1
O44 O 0.3178(6) 0.4243(6) 1.0024(3) 0.0253(15) Uani 0.925(3) 1 d . . P A 1
O48 O 0.2387(6) 0.1596(5) 0.9237(3) 0.0242(15) Uani 0.925(3) 1 d . . P A 1
O50 O 0.1263(5) 0.4397(6) 0.9630(3) 0.0229(14) Uani 0.925(3) 1 d . . P A 1
O54 O 0.4304(6) 0.1412(6) 0.9619(3) 0.0275(16) Uani 0.925(3) 1 d . . P A 1
O56 O 0.2360(6) 0.2411(6) 1.0141(3) 0.0268(16) Uani 0.925(3) 1 d . . P A 1
O58 O 0.5161(6) 0.2431(6) 0.8608(3) 0.0309(17) Uani 0.925(3) 1 d . . P A 1
O60 O 0.2015(6) 0.6450(6) 0.9556(3) 0.0302(16) Uani 0.925(3) 1 d . . P A 1
O64 O 0.4425(6) 0.0399(6) 0.8680(4) 0.0362(19) Uani 0.925(3) 1 d . . P A 1
I1 I 0.79753(4) 0.25480(4) 0.77103(2) 0.01762(11) Uani 1 1 d . . . . .
I2 I 1.10780(5) 0.13149(5) 0.81032(2) 0.01809(11) Uani 1 1 d . . . . .
I3 I 1.03020(5) -0.16980(4) 0.87213(2) 0.01832(11) Uani 1 1 d . . . . .
I4 I 1.13195(4) -0.24523(4) 0.72114(2) 0.01711(10) Uani 1 1 d . . . . .
I5 I 0.82107(5) -0.12205(5) 0.68198(2) 0.01867(11) Uani 1 1 d . . . . .
I6 I 1.20824(4) 0.05246(4) 0.65892(2) 0.01631(10) Uani 1 1 d . . . . .
I7 I 0.72141(4) -0.04751(5) 0.83399(2) 0.01849(11) Uani 1 1 d . . . . .
I8 I 0.89508(4) 0.17921(4) 0.62198(2) 0.01663(10) Uani 1 1 d . . . . .
Mo1 Mo 1.11201(6) -0.05441(6) 0.76461(3) 0.01259(13) Uani 1 1 d . . . . .
Mo2 Mo 0.91668(6) 0.04049(6) 0.81816(3) 0.01299(13) Uani 1 1 d . . . . .
Mo3 Mo 0.92819(6) -0.13887(6) 0.77560(3) 0.01323(13) Uani 1 1 d . . . . .
Mo4 Mo 1.01158(6) -0.03105(6) 0.67446(3) 0.01241(13) Uani 1 1 d . . . . .
Mo5 Mo 0.81662(6) 0.06241(6) 0.72845(3) 0.01252(13) Uani 1 1 d . . . . .
Mo6 Mo 1.00093(6) 0.14689(5) 0.71685(3) 0.01205(12) Uani 1 1 d . . . . .
S1 S 1.16422(19) -0.14279(19) 0.56770(9) 0.0215(4) Uani 1 1 d . . . . .
S3 S 0.8281(4) 0.0170(4) 0.95751(19) 0.0197(12) Uani 0.445(6) 1 d D . P B 2
S4 S 0.54130(18) 0.17522(18) 0.73730(9) 0.0206(4) Uani 1 1 d . . . . .
S5 S 0.7493(3) 0.1499(3) 0.92186(16) 0.0199(10) Uani 0.555(6) 1 d D . P B 1
S6 S 1.3346(2) -0.23066(19) 0.81699(10) 0.0240(5) Uani 1 1 d . . . . .
S8 S 1.10062(19) 0.34951(19) 0.62335(10) 0.0185(6) Uani 0.937(6) 1 d . . P C 1
S9 S 0.9498(2) -0.4133(2) 0.83182(10) 0.0212(6) Uani 0.908(6) 1 d . . P D 1
O1 O 1.0573(5) -0.0610(5) 0.5899(2) 0.0223(13) Uani 1 1 d . . . . .
O2 O 1.045(12) 0.291(4) 0.682(5) 0.031(10) Uiso 0.063(6) 1 d DG U P C 2
S2 S 0.980(3) 0.427(3) 0.6595(17) 0.031(10) Uiso 0.063(6) 1 d DG U P C 2
C2 C 1.035(11) 0.503(10) 0.703(4) 0.031(10) Uiso 0.063(6) 1 d DG U P C 2
H2A H 1.0025 0.5838 0.6935 0.047 Uiso 0.063(6) 1 calc R U P C 2
H2B H 1.0126 0.4732 0.7436 0.047 Uiso 0.063(6) 1 calc R U P C 2
H2C H 1.1180 0.4900 0.6947 0.047 Uiso 0.063(6) 1 calc R U P C 2
C17 C 1.072(11) 0.470(12) 0.589(3) 0.031(10) Uiso 0.063(6) 1 d DG U P C 2
H17A H 1.0416 0.5486 0.5721 0.047 Uiso 0.063(6) 1 calc R U P C 2
H17B H 1.1498 0.4613 0.5961 0.047 Uiso 0.063(6) 1 calc R U P C 2
H17C H 1.0705 0.4210 0.5637 0.047 Uiso 0.063(6) 1 calc R U P C 2
O24 O 0.6524(5) 0.1227(5) 0.7037(3) 0.0225(13) Uani 1 1 d . . . . .
O26 O 0.8790(8) -0.2992(8) 0.8068(3) 0.0239(17) Uani 0.908(6) 1 d . . P D 1
O28 O 1.2837(5) -0.1129(5) 0.7831(3) 0.0234(13) Uani 1 1 d . . . . .
O34 O 1.0412(8) 0.3119(5) 0.6847(3) 0.0192(15) Uani 0.937(6) 1 d . . P C 1
O38 O 0.8689(5) 0.0843(5) 0.9001(2) 0.0233(13) Uani 1 1 d . . . . .
O63 O 0.885(8) -0.296(9) 0.797(2) 0.036(8) Uiso 0.092(6) 1 d DG U P D 2
S7 S 0.833(3) -0.347(2) 0.8652(13) 0.036(8) Uiso 0.092(6) 1 d DG U P D 2
C7 C 0.694(4) -0.378(7) 0.857(5) 0.036(8) Uiso 0.092(6) 1 d DG U P D 2
H7A H 0.6548 -0.4089 0.8940 0.054 Uiso 0.092(6) 1 calc R U P D 2
H7B H 0.6451 -0.3076 0.8392 0.054 Uiso 0.092(6) 1 calc R U P D 2
H7C H 0.7088 -0.4328 0.8323 0.054 Uiso 0.092(6) 1 calc R U P D 2
C15 C 0.916(7) -0.498(4) 0.878(5) 0.036(8) Uiso 0.092(6) 1 d DG U P D 2
H15A H 0.8928 -0.5376 0.9169 0.054 Uiso 0.092(6) 1 calc R U P D 2
H15B H 0.9021 -0.5375 0.8509 0.054 Uiso 0.092(6) 1 calc R U P D 2
H15C H 0.9977 -0.4984 0.8730 0.054 Uiso 0.092(6) 1 calc R U P D 2
C1 C 1.1085(10) -0.2567(9) 0.5635(5) 0.039(3) Uani 1 1 d . . . . .
H1A H 1.1699 -0.3145 0.5496 0.059 Uiso 1 1 calc R U . . .
H1B H 1.0724 -0.2892 0.6013 0.059 Uiso 1 1 calc R U . . .
H1C H 1.0518 -0.2300 0.5372 0.059 Uiso 1 1 calc R U . . .
C3 C 0.913(2) 0.031(3) 1.0037(11) 0.049(8) Uani 0.445(6) 1 d . . P B 2
H3A H 0.8908 -0.0108 1.0421 0.074 Uiso 0.445(6) 1 calc R U P B 2
H3B H 0.9929 0.0011 0.9908 0.074 Uiso 0.445(6) 1 calc R U P B 2
H3C H 0.9029 0.1114 1.0042 0.074 Uiso 0.445(6) 1 calc R U P B 2
C4 C 1.2201(9) 0.3916(10) 0.6343(5) 0.033(3) Uani 0.937(6) 1 d . . P C 1
H4A H 1.2640 0.4172 0.5975 0.049 Uiso 0.937(6) 1 calc R U P C 1
H4B H 1.1951 0.4535 0.6547 0.049 Uiso 0.937(6) 1 calc R U P C 1
H4C H 1.2676 0.3273 0.6568 0.049 Uiso 0.937(6) 1 calc R U P C 1
C5 C 0.704(3) 0.112(3) 0.9784(19) 0.050(10) Uani 0.445(6) 1 d D . P B 2
H5A H 0.6683 0.0783 1.0160 0.074 Uiso 0.445(6) 1 calc R U P B 2
H5B H 0.7241 0.1825 0.9802 0.074 Uiso 0.445(6) 1 calc R U P B 2
H5C H 0.6512 0.1285 0.9507 0.074 Uiso 0.445(6) 1 calc R U P B 2
C6 C 0.5060(9) 0.3146(7) 0.6963(4) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.4352 0.3552 0.7147 0.047 Uiso 1 1 calc R U . . .
H6B H 0.5673 0.3543 0.6934 0.047 Uiso 1 1 calc R U . . .
H6C H 0.4959 0.3111 0.6581 0.047 Uiso 1 1 calc R U . . .
C8 C 1.1877(9) -0.0826(9) 0.4952(4) 0.034(2) Uani 1 1 d . . . . .
H8A H 1.2546 -0.1289 0.4771 0.051 Uiso 1 1 calc R U . . .
H8B H 1.1211 -0.0792 0.4777 0.051 Uiso 1 1 calc R U . . .
H8C H 1.2004 -0.0060 0.4902 0.051 Uiso 1 1 calc R U . . .
C9 C 1.4692(11) -0.2647(11) 0.7770(6) 0.064(4) Uani 1 1 d . . . . .
H9A H 1.5094 -0.3393 0.7951 0.096 Uiso 1 1 calc R U . . .
H9B H 1.4598 -0.2661 0.7384 0.096 Uiso 1 1 calc R U . . .
H9C H 1.5132 -0.2078 0.7752 0.096 Uiso 1 1 calc R U . . .
C10 C 0.4402(9) 0.1143(10) 0.7198(4) 0.037(2) Uani 1 1 d . . . . .
H10A H 0.3646 0.1423 0.7393 0.055 Uiso 1 1 calc R U . . .
H10B H 0.4394 0.1350 0.6786 0.055 Uiso 1 1 calc R U . . .
H10C H 0.4604 0.0317 0.7319 0.055 Uiso 1 1 calc R U . . .
C11 C 0.7836(17) 0.2612(18) 0.9405(10) 0.048(6) Uani 0.555(6) 1 d . . P B 1
H11A H 0.7140 0.3097 0.9552 0.072 Uiso 0.555(6) 1 calc R U P B 1
H11B H 0.8337 0.2314 0.9700 0.072 Uiso 0.555(6) 1 calc R U P B 1
H11C H 0.8227 0.3054 0.9070 0.072 Uiso 0.555(6) 1 calc R U P B 1
C12 C 1.0120(10) 0.4828(9) 0.5994(5) 0.039(3) Uani 0.937(6) 1 d . . P C 1
H12A H 1.0419 0.5152 0.5603 0.059 Uiso 0.937(6) 1 calc R U P C 1
H12B H 0.9347 0.4726 0.6005 0.059 Uiso 0.937(6) 1 calc R U P C 1
H12C H 1.0105 0.5340 0.6242 0.059 Uiso 0.937(6) 1 calc R U P C 1
C13 C 0.713(3) 0.072(2) 0.9902(10) 0.042(7) Uani 0.555(6) 1 d D . P B 1
H13A H 0.6384 0.1084 1.0068 0.063 Uiso 0.555(6) 1 calc R U P B 1
H13B H 0.7115 -0.0050 0.9881 0.063 Uiso 0.555(6) 1 calc R U P B 1
H13C H 0.7702 0.0686 1.0141 0.063 Uiso 0.555(6) 1 calc R U P B 1
C14 C 0.9225(12) -0.5097(9) 0.7971(6) 0.045(4) Uani 0.908(6) 1 d . . P D 1
H14A H 0.9657 -0.5857 0.8113 0.067 Uiso 0.908(6) 1 calc R U P D 1
H14B H 0.8411 -0.5102 0.8046 0.067 Uiso 0.908(6) 1 calc R U P D 1
H14C H 0.9455 -0.4869 0.7560 0.067 Uiso 0.908(6) 1 calc R U P D 1
C16 C 0.8677(12) -0.4515(11) 0.8988(5) 0.044(3) Uani 0.908(6) 1 d . . P D 1
H16A H 0.9057 -0.5251 0.9192 0.066 Uiso 0.908(6) 1 calc R U P D 1
H16B H 0.8600 -0.3942 0.9211 0.066 Uiso 0.908(6) 1 calc R U P D 1
H16C H 0.7922 -0.4564 0.8931 0.066 Uiso 0.908(6) 1 calc R U P D 1
C18 C 1.3737(12) -0.1994(11) 0.8753(5) 0.054(4) Uani 1 1 d . . . . .
H18A H 1.4075 -0.2697 0.8999 0.081 Uiso 1 1 calc R U . . .
H18B H 1.4293 -0.1505 0.8619 0.081 Uiso 1 1 calc R U . . .
H18C H 1.3063 -0.1604 0.8969 0.081 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 O4 1.926(6) . ?
W1 O6 1.935(6) . ?
W1 O9 1.701(6) . ?
W1 O10 1.920(6) . ?
W1 O32 1.917(6) . ?
W1 O41 2.338(5) . ?
W2 O20 1.931(6) . ?
W2 O32 1.932(6) . ?
W2 O33 1.706(6) . ?
W2 O41 2.343(6) . ?
W2 O46 1.940(6) . ?
W2 O52 1.922(7) . ?
W3 O6 1.915(6) . ?
W3 O8 1.930(7) . ?
W3 O14 1.938(6) . ?
W3 O30 1.910(6) . ?
W3 O37 1.699(7) . ?
W3 O41 2.313(6) . ?
W4 O10 1.922(6) . ?
W4 O16 1.931(6) . ?
W4 O30 1.934(6) . ?
W4 O41 2.319(6) . ?
W4 O46 1.895(6) . ?
W4 O65 1.693(6) . ?
W5 O12 1.929(6) . ?
W5 O14 1.917(6) . ?
W5 O16 1.908(6) . ?
W5 O20 1.900(6) . ?
W5 O41 2.321(5) . ?
W5 O62 1.713(6) . ?
W6 O4 1.913(6) . ?
W6 O8 1.915(7) . ?
W6 O12 1.932(7) . ?
W6 O35 1.710(7) . ?
W6 O41 2.325(6) . ?
W6 O52 1.930(6) . ?
O11 W15 1.7010 . ?
W7 O3 1.9112 . ?
W7 O15 1.9217 . ?
W7 O25 2.3348 . ?
W7 O55 1.9249 . ?
W7 O59 1.9320 . ?
W7 O61 1.7068 . ?
W8 O3 1.9173 . ?
W8 O23 1.9223 . ?
W8 O25 2.3341 . ?
W8 O45 1.9227 . ?
W8 O47 1.9137 . ?
W8 O49 1.7026 . ?
W10 O7 1.9288 . ?
W10 O23 1.9079 . ?
W10 O25 2.3244 . ?
W10 O27 1.9302 . ?
W10 O55 1.9266 . ?
W10 O57 1.7116 . ?
W13 O13 1.9390 . ?
W13 O25 2.3201 . ?
W13 O27 1.9117 . ?
W13 O45 1.9231 . ?
W13 O51 1.9263 . ?
W13 O53 1.7041 . ?
W15 O25 2.3222 . ?
W15 O29 1.9510 . ?
W15 O47 1.9288 . ?
W15 O51 1.9290 . ?
W15 O59 1.9098 . ?
W17 O7 1.9276 . ?
W17 O13 1.9125 . ?
W17 O15 1.9269 . ?
W17 O25 2.3141 . ?
W17 O29 1.8976 . ?
W17 O31 1.7122 . ?
W9 O21 2.322(6) . ?
W9 O22 1.922(7) . ?
W9 O36 1.932(7) . ?
W9 O39 1.708(7) . ?
W9 O43 1.913(7) . ?
W9 O58 1.939(7) . ?
W11 O21 2.315(6) . ?
W11 O42 1.929(7) . ?
W11 O48 1.928(7) . ?
W11 O54 1.908(7) . ?
W11 O58 1.911(7) . ?
W11 O64 1.710(7) . ?
W12 O5 1.705(7) . ?
W12 O21 2.320(6) . ?
W12 O36 1.929(7) . ?
W12 O44 1.934(7) . ?
W12 O54 1.946(7) . ?
W12 O56 1.912(7) . ?
W14 O21 2.332(6) . ?
W14 O22 1.930(7) . ?
W14 O40 1.922(6) . ?
W14 O44 1.915(7) . ?
W14 O50 1.919(7) . ?
W14 O60 1.706(7) . ?
W16 O18 1.926(7) . ?
W16 O19 1.706(7) . ?
W16 O21 2.328(6) . ?
W16 O40 1.909(6) . ?
W16 O42 1.930(7) . ?
W16 O43 1.933(7) . ?
W18 O17 1.706(7) . ?
W18 O18 1.928(7) . ?
W18 O21 2.334(6) . ?
W18 O48 1.921(7) . ?
W18 O50 1.913(6) . ?
W18 O56 1.927(6) . ?
I1 Mo2 2.7948(8) . ?
I1 Mo5 2.7900(8) . ?
I1 Mo6 2.7857(8) . ?
I2 Mo1 2.8020(8) . ?
I2 Mo2 2.7981(8) . ?
I2 Mo6 2.7972(8) . ?
I3 Mo1 2.7968(8) . ?
I3 Mo2 2.7854(8) . ?
I3 Mo3 2.7872(8) . ?
I4 Mo1 2.7825(8) . ?
I4 Mo3 2.7842(8) . ?
I4 Mo4 2.7961(8) . ?
I5 Mo3 2.7979(8) . ?
I5 Mo4 2.7927(8) . ?
I5 Mo5 2.7960(8) . ?
I6 Mo1 2.7841(8) . ?
I6 Mo4 2.7773(8) . ?
I6 Mo6 2.7989(8) . ?
I7 Mo2 2.7921(9) . ?
I7 Mo3 2.7872(9) . ?
I7 Mo5 2.7906(8) . ?
I8 Mo4 2.7864(8) . ?
I8 Mo5 2.7718(8) . ?
I8 Mo6 2.7751(8) . ?
Mo1 Mo2 2.6511(9) . ?
Mo1 Mo3 2.6537(9) . ?
Mo1 Mo4 2.6537(9) . ?
Mo1 Mo6 2.6462(9) . ?
Mo1 O28 2.149(6) . ?
Mo2 Mo3 2.6585(9) . ?
Mo2 Mo5 2.6453(9) . ?
Mo2 Mo6 2.6525(9) . ?
Mo2 O38 2.148(6) . ?
Mo3 Mo4 2.6523(9) . ?
Mo3 Mo5 2.6438(9) . ?
Mo3 O26 2.144(9) . ?
Mo3 O63 2.06(10) . ?
Mo4 Mo5 2.6465(9) . ?
Mo4 Mo6 2.6420(9) . ?
Mo4 O1 2.143(6) . ?
Mo5 Mo6 2.6571(9) . ?
Mo5 O24 2.119(6) . ?
Mo6 O2 1.94(10) . ?
Mo6 O34 2.153(7) . ?
S1 O1 1.549(6) . ?
S1 C1 1.752(10) . ?
S1 C8 1.746(9) . ?
S3 O38 1.510(7) . ?
S3 C3 1.74(2) . ?
S3 C5 1.760(18) . ?
S4 O24 1.536(6) . ?
S4 C6 1.774(9) . ?
S4 C10 1.768(10) . ?
S5 O38 1.559(7) . ?
S5 C11 1.729(18) . ?
S5 C13 1.750(16) . ?
S6 O28 1.543(6) . ?
S6 C9 1.761(12) . ?
S6 C18 1.751(10) . ?
S8 O34 1.551(9) . ?
S8 C4 1.757(9) . ?
S8 C12 1.778(10) . ?
S9 O26 1.523(10) . ?
S9 C14 1.761(10) . ?
S9 C16 1.773(11) . ?
O2 S2 1.6879 . ?
S2 C2 1.8937 . ?
S2 C17 1.8938 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O63 S7 1.6881 . ?
S7 C7 1.8942 . ?
S7 C15 1.8940 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
O4 W1 O6 85.7(3) . . ?
O4 W1 O41 75.9(2) . . ?
O6 W1 O41 75.4(2) . . ?
O9 W1 O4 105.2(3) . . ?
O9 W1 O6 102.8(3) . . ?
O9 W1 O10 102.6(3) . . ?
O9 W1 O32 105.3(3) . . ?
O9 W1 O41 177.9(3) . . ?
O10 W1 O4 152.1(2) . . ?
O10 W1 O6 86.0(3) . . ?
O10 W1 O41 76.2(2) . . ?
O32 W1 O4 87.7(3) . . ?
O32 W1 O6 151.8(3) . . ?
O32 W1 O10 87.1(3) . . ?
O32 W1 O41 76.5(2) . . ?
O20 W2 O32 151.4(2) . . ?
O20 W2 O41 75.4(2) . . ?
O20 W2 O46 86.6(3) . . ?
O32 W2 O41 76.0(2) . . ?
O32 W2 O46 85.5(3) . . ?
O33 W2 O20 103.0(3) . . ?
O33 W2 O32 105.5(3) . . ?
O33 W2 O41 178.0(3) . . ?
O33 W2 O46 103.2(3) . . ?
O33 W2 O52 104.9(3) . . ?
O46 W2 O41 75.6(2) . . ?
O52 W2 O20 87.2(3) . . ?
O52 W2 O32 87.0(3) . . ?
O52 W2 O41 76.3(2) . . ?
O52 W2 O46 151.9(3) . . ?
O6 W3 O8 86.8(3) . . ?
O6 W3 O14 152.5(2) . . ?
O6 W3 O41 76.3(2) . . ?
O8 W3 O14 86.0(3) . . ?
O8 W3 O41 76.0(2) . . ?
O14 W3 O41 76.2(2) . . ?
O30 W3 O6 87.5(3) . . ?
O30 W3 O8 152.3(2) . . ?
O30 W3 O14 86.7(3) . . ?
O30 W3 O41 76.3(2) . . ?
O37 W3 O6 103.6(3) . . ?
O37 W3 O8 103.3(3) . . ?
O37 W3 O14 103.9(3) . . ?
O37 W3 O30 104.4(3) . . ?
O37 W3 O41 179.3(3) . . ?
O10 W4 O16 152.6(3) . . ?
O10 W4 O30 86.4(2) . . ?
O10 W4 O41 76.6(2) . . ?
O16 W4 O30 86.2(2) . . ?
O16 W4 O41 76.0(2) . . ?
O30 W4 O41 75.7(2) . . ?
O46 W4 O10 87.7(3) . . ?
O46 W4 O16 87.0(3) . . ?
O46 W4 O30 152.7(3) . . ?
O46 W4 O41 77.0(2) . . ?
O65 W4 O10 103.3(3) . . ?
O65 W4 O16 104.0(3) . . ?
O65 W4 O30 104.5(3) . . ?
O65 W4 O41 179.8(3) . . ?
O65 W4 O46 102.8(3) . . ?
O12 W5 O41 76.1(2) . . ?
O14 W5 O12 86.9(3) . . ?
O14 W5 O41 76.4(2) . . ?
O16 W5 O12 152.4(3) . . ?
O16 W5 O14 87.5(3) . . ?
O16 W5 O41 76.3(2) . . ?
O20 W5 O12 86.3(3) . . ?
O20 W5 O14 152.9(3) . . ?
O20 W5 O16 86.4(3) . . ?
O20 W5 O41 76.5(2) . . ?
O62 W5 O12 102.4(3) . . ?
O62 W5 O14 102.6(3) . . ?
O62 W5 O16 105.1(3) . . ?
O62 W5 O20 104.5(3) . . ?
O62 W5 O41 178.3(3) . . ?
O4 W6 O8 87.0(3) . . ?
O4 W6 O12 152.4(3) . . ?
O4 W6 O41 76.4(2) . . ?
O4 W6 O52 87.2(3) . . ?
O8 W6 O12 86.6(3) . . ?
O8 W6 O41 76.0(2) . . ?
O8 W6 O52 152.6(3) . . ?
O12 W6 O41 76.0(2) . . ?
O35 W6 O4 103.5(3) . . ?
O35 W6 O8 103.5(3) . . ?
O35 W6 O12 104.1(3) . . ?
O35 W6 O41 179.5(3) . . ?
O35 W6 O52 103.9(3) . . ?
O52 W6 O12 86.3(3) . . ?
O52 W6 O41 76.6(2) . . ?
W6 O4 W1 117.9(3) . . ?
W3 O6 W1 117.9(3) . . ?
W6 O8 W3 117.6(3) . . ?
W1 O10 W4 117.4(3) . . ?
W5 O12 W6 117.4(3) . . ?
W5 O14 W3 117.0(3) . . ?
W5 O16 W4 117.6(3) . . ?
W5 O20 W2 118.4(3) . . ?
W3 O30 W4 117.6(3) . . ?
W1 O32 W2 117.9(3) . . ?
W1 O41 W2 89.57(19) . . ?
W3 O41 W1 90.35(19) . . ?
W3 O41 W2 179.9(3) . . ?
W3 O41 W4 90.4(2) . . ?
W3 O41 W5 90.35(19) . . ?
W3 O41 W6 90.3(2) . . ?
W4 O41 W1 89.69(19) . . ?
W4 O41 W2 89.6(2) . . ?
W4 O41 W5 90.1(2) . . ?
W4 O41 W6 179.0(3) . . ?
W5 O41 W1 179.3(3) . . ?
W5 O41 W2 89.73(19) . . ?
W5 O41 W6 90.5(2) . . ?
W6 O41 W1 89.73(19) . . ?
W6 O41 W2 89.7(2) . . ?
W4 O46 W2 117.9(3) . . ?
W2 O52 W6 117.4(3) . . ?
O3 W7 O15 152.0 . . ?
O3 W7 O25 76.1 . . ?
O3 W7 O55 86.5 . . ?
O3 W7 O59 86.8 . . ?
O15 W7 O25 75.9 . . ?
O15 W7 O55 86.3 . . ?
O15 W7 O59 87.3 . . ?
O55 W7 O25 76.4 . . ?
O55 W7 O59 152.5 . . ?
O59 W7 O25 76.0 . . ?
O61 W7 O3 104.4 . . ?
O61 W7 O15 103.5 . . ?
O61 W7 O25 179.46(6) . . ?
O61 W7 O55 103.7 . . ?
O61 W7 O59 103.8 . . ?
O3 W8 O23 85.9 . . ?
O3 W8 O25 76.0 . . ?
O3 W8 O45 152.1 . . ?
O23 W8 O25 75.9 . . ?
O23 W8 O45 86.4 . . ?
O45 W8 O25 76.1 . . ?
O47 W8 O3 87.3 . . ?
O47 W8 O23 152.3 . . ?
O47 W8 O25 76.4 . . ?
O47 W8 O45 87.2 . . ?
O49 W8 O3 105.3 . . ?
O49 W8 O23 104.4 . . ?
O49 W8 O25 178.7 . . ?
O49 W8 O45 102.6 . . ?
O49 W8 O47 103.3 . . ?
O7 W10 O25 76.3 . . ?
O7 W10 O27 86.6 . . ?
O23 W10 O7 152.7 . . ?
O23 W10 O25 76.4 . . ?
O23 W10 O27 87.0 . . ?
O23 W10 O55 86.9 . . ?
O27 W10 O25 75.8 . . ?
O55 W10 O7 86.6 . . ?
O55 W10 O25 76.7 . . ?
O55 W10 O27 152.4 . . ?
O57 W10 O7 102.8 . . ?
O57 W10 O23 104.5 . . ?
O57 W10 O25 178.2 . . ?
O57 W10 O27 105.8 . . ?
O57 W10 O55 101.7 . . ?
O13 W13 O25 75.8 . . ?
O27 W13 O13 86.6 . . ?
O27 W13 O25 76.2 . . ?
O27 W13 O45 86.4 . . ?
O27 W13 O51 152.4 . . ?
O45 W13 O13 152.3 . . ?
O45 W13 O25 76.4 . . ?
O45 W13 O51 87.1 . . ?
O51 W13 O13 86.7 . . ?
O51 W13 O25 76.2 . . ?
O53 W13 O13 104.2 . . ?
O53 W13 O25 179.7 . . ?
O53 W13 O27 104.1 . . ?
O53 W13 O45 103.6 . . ?
O53 W13 O51 103.5 . . ?
O11 W15 O25 179.0 . . ?
O11 W15 O29 103.6 . . ?
O11 W15 O47 104.5 . . ?
O11 W15 O51 104.2 . . ?
O11 W15 O59 103.0 . . ?
O29 W15 O25 75.5 . . ?
O47 W15 O25 76.4 . . ?
O47 W15 O29 151.9 . . ?
O47 W15 O51 86.4 . . ?
O51 W15 O25 76.1 . . ?
O51 W15 O29 86.9 . . ?
O59 W15 O25 76.7 . . ?
O59 W15 O29 86.8 . . ?
O59 W15 O47 86.8 . . ?
O59 W15 O51 152.9 . . ?
O7 W17 O25 76.6 . . ?
O13 W17 O7 87.2 . . ?
O13 W17 O15 152.8 . . ?
O13 W17 O25 76.5 . . ?
O15 W17 O7 86.5 . . ?
O15 W17 O25 76.4 . . ?
O29 W17 O7 153.2 . . ?
O29 W17 O13 87.1 . . ?
O29 W17 O15 86.7 . . ?
O29 W17 O25 76.6 . . ?
O31 W17 O7 102.8 . . ?
O31 W17 O13 103.5 . . ?
O31 W17 O15 103.6 . . ?
O31 W17 O25 179.4 . . ?
O31 W17 O29 104.0 . . ?
W7 O3 W8 118.4 . . ?
W17 O7 W10 116.9 . . ?
W17 O13 W13 117.3 . . ?
W7 O15 W17 117.6 . . ?
W10 O23 W8 118.1 . . ?
W8 O25 W7 89.5 . . ?
W10 O25 W7 89.7 . . ?
W10 O25 W8 89.7 . . ?
W13 O25 W7 179.4 . . ?
W13 O25 W8 89.9 . . ?
W13 O25 W10 90.2 . . ?
W13 O25 W15 90.4 . . ?
W15 O25 W7 89.7 . . ?
W15 O25 W8 89.7 . . ?
W15 O25 W10 179.2 . . ?
W17 O25 W7 90.1 . . ?
W17 O25 W8 179.6 . . ?
W17 O25 W10 90.2 . . ?
W17 O25 W13 90.4 . . ?
W17 O25 W15 90.4 . . ?
W13 O27 W10 117.8 . . ?
W17 O29 W15 117.5 . . ?
W8 O45 W13 117.5 . . ?
W8 O47 W15 117.5 . . ?
W13 O51 W15 117.3 . . ?
W7 O55 W10 117.2 . . ?
W15 O59 W7 117.5 . . ?
O22 W9 O21 76.6(2) . . ?
O22 W9 O36 87.1(3) . . ?
O22 W9 O58 152.4(3) . . ?
O36 W9 O21 76.2(2) . . ?
O36 W9 O58 86.8(3) . . ?
O39 W9 O21 179.8(3) . . ?
O39 W9 O22 103.4(3) . . ?
O39 W9 O36 103.7(3) . . ?
O39 W9 O43 103.8(3) . . ?
O39 W9 O58 104.2(3) . . ?
O43 W9 O21 76.4(2) . . ?
O43 W9 O22 86.7(3) . . ?
O43 W9 O36 152.5(3) . . ?
O43 W9 O58 86.4(3) . . ?
O58 W9 O21 75.8(3) . . ?
O42 W11 O21 76.7(2) . . ?
O48 W11 O21 76.4(2) . . ?
O48 W11 O42 86.7(3) . . ?
O54 W11 O21 76.6(2) . . ?
O54 W11 O42 153.4(3) . . ?
O54 W11 O48 86.7(3) . . ?
O54 W11 O58 87.3(3) . . ?
O58 W11 O21 76.5(3) . . ?
O58 W11 O42 86.9(3) . . ?
O58 W11 O48 152.8(3) . . ?
O64 W11 O21 179.3(3) . . ?
O64 W11 O42 102.6(3) . . ?
O64 W11 O48 103.7(3) . . ?
O64 W11 O54 104.0(3) . . ?
O64 W11 O58 103.5(3) . . ?
O5 W12 O21 179.2(3) . . ?
O5 W12 O36 103.8(3) . . ?
O5 W12 O44 104.4(4) . . ?
O5 W12 O54 103.4(4) . . ?
O5 W12 O56 103.3(3) . . ?
O36 W12 O21 76.3(2) . . ?
O36 W12 O44 86.4(3) . . ?
O36 W12 O54 87.0(3) . . ?
O44 W12 O21 76.5(2) . . ?
O44 W12 O54 152.3(3) . . ?
O54 W12 O21 75.8(2) . . ?
O56 W12 O21 76.6(2) . . ?
O56 W12 O36 152.8(3) . . ?
O56 W12 O44 86.8(3) . . ?
O56 W12 O54 86.8(3) . . ?
O22 W14 O21 76.2(2) . . ?
O40 W14 O21 76.0(2) . . ?
O40 W14 O22 86.7(3) . . ?
O44 W14 O21 76.5(3) . . ?
O44 W14 O22 87.0(3) . . ?
O44 W14 O40 152.5(3) . . ?
O44 W14 O50 87.5(3) . . ?
O50 W14 O21 76.1(2) . . ?
O50 W14 O22 152.3(3) . . ?
O50 W14 O40 85.7(3) . . ?
O60 W14 O21 178.8(3) . . ?
O60 W14 O22 102.7(3) . . ?
O60 W14 O40 104.4(3) . . ?
O60 W14 O44 103.1(3) . . ?
O60 W14 O50 105.1(3) . . ?
O18 W16 O21 76.7(2) . . ?
O18 W16 O42 86.9(3) . . ?
O18 W16 O43 152.6(3) . . ?
O19 W16 O18 101.7(3) . . ?
O19 W16 O21 178.2(3) . . ?
O19 W16 O40 104.4(3) . . ?
O19 W16 O42 102.8(3) . . ?
O19 W16 O43 105.7(3) . . ?
O40 W16 O18 86.7(3) . . ?
O40 W16 O21 76.3(2) . . ?
O40 W16 O42 152.8(3) . . ?
O40 W16 O43 87.3(3) . . ?
O42 W16 O21 76.4(2) . . ?
O42 W16 O43 86.4(3) . . ?
O43 W16 O21 75.9(2) . . ?
O17 W18 O18 103.9(3) . . ?
O17 W18 O21 179.3(3) . . ?
O17 W18 O48 103.4(3) . . ?
O17 W18 O50 104.5(3) . . ?
O17 W18 O56 103.7(3) . . ?
O18 W18 O21 76.5(2) . . ?
O48 W18 O18 86.5(3) . . ?
O48 W18 O21 76.0(2) . . ?
O48 W18 O56 87.2(3) . . ?
O50 W18 O18 86.3(3) . . ?
O50 W18 O21 76.1(2) . . ?
O50 W18 O48 152.1(3) . . ?
O50 W18 O56 87.0(3) . . ?
O56 W18 O18 152.5(3) . . ?
O56 W18 O21 75.9(2) . . ?
W16 O18 W18 117.1(3) . . ?
W9 O21 W14 89.9(2) . . ?
W9 O21 W16 90.1(2) . . ?
W9 O21 W18 179.5(3) . . ?
W11 O21 W9 90.36(19) . . ?
W11 O21 W12 90.4(2) . . ?
W11 O21 W14 179.6(3) . . ?
W11 O21 W16 90.1(2) . . ?
W11 O21 W18 90.1(2) . . ?
W12 O21 W9 90.4(2) . . ?
W12 O21 W14 89.9(2) . . ?
W12 O21 W16 179.3(3) . . ?
W12 O21 W18 89.8(2) . . ?
W14 O21 W18 89.60(19) . . ?
W16 O21 W14 89.6(2) . . ?
W16 O21 W18 89.7(2) . . ?
W9 O22 W14 117.3(3) . . ?
W12 O36 W9 117.1(3) . . ?
W16 O40 W14 118.0(3) . . ?
W11 O42 W16 116.7(3) . . ?
W9 O43 W16 117.7(3) . . ?
W14 O44 W12 117.2(3) . . ?
W18 O48 W11 117.5(3) . . ?
W18 O50 W14 118.2(3) . . ?
W11 O54 W12 117.1(3) . . ?
W12 O56 W18 117.7(3) . . ?
W11 O58 W9 117.4(4) . . ?
Mo5 I1 Mo2 56.54(2) . . ?
Mo6 I1 Mo2 56.76(2) . . ?
Mo6 I1 Mo5 56.92(2) . . ?
Mo2 I2 Mo1 56.51(2) . . ?
Mo6 I2 Mo1 56.41(2) . . ?
Mo6 I2 Mo2 56.60(2) . . ?
Mo2 I3 Mo1 56.71(2) . . ?
Mo2 I3 Mo3 56.99(2) . . ?
Mo3 I3 Mo1 56.75(2) . . ?
Mo1 I4 Mo3 56.94(2) . . ?
Mo1 I4 Mo4 56.81(2) . . ?
Mo3 I4 Mo4 56.76(2) . . ?
Mo4 I5 Mo3 56.64(2) . . ?
Mo4 I5 Mo5 56.53(2) . . ?
Mo5 I5 Mo3 56.41(2) . . ?
Mo1 I6 Mo6 56.58(2) . . ?
Mo4 I6 Mo1 57.00(2) . . ?
Mo4 I6 Mo6 56.56(2) . . ?
Mo3 I7 Mo2 56.91(2) . . ?
Mo3 I7 Mo5 56.59(2) . . ?
Mo5 I7 Mo2 56.57(2) . . ?
Mo5 I8 Mo4 56.87(2) . . ?
Mo5 I8 Mo6 57.24(2) . . ?
Mo6 I8 Mo4 56.73(2) . . ?
I3 Mo1 I2 90.00(2) . . ?
I4 Mo1 I2 175.89(3) . . ?
I4 Mo1 I3 89.89(2) . . ?
I4 Mo1 I6 89.32(2) . . ?
I6 Mo1 I2 90.51(2) . . ?
I6 Mo1 I3 176.11(3) . . ?
Mo2 Mo1 I2 61.67(2) . . ?
Mo2 Mo1 I3 61.43(2) . . ?
Mo2 Mo1 I4 121.70(3) . . ?
Mo2 Mo1 I6 122.08(3) . . ?
Mo2 Mo1 Mo3 60.15(2) . . ?
Mo2 Mo1 Mo4 89.91(3) . . ?
Mo3 Mo1 I2 121.81(3) . . ?
Mo3 Mo1 I3 61.44(2) . . ?
Mo3 Mo1 I4 61.56(2) . . ?
Mo3 Mo1 I6 121.30(3) . . ?
Mo3 Mo1 Mo4 59.96(3) . . ?
Mo4 Mo1 I2 121.49(3) . . ?
Mo4 Mo1 I3 121.40(3) . . ?
Mo4 Mo1 I4 61.85(2) . . ?
Mo4 Mo1 I6 61.37(2) . . ?
Mo6 Mo1 I2 61.70(2) . . ?
Mo6 Mo1 I3 121.52(3) . . ?
Mo6 Mo1 I4 121.64(3) . . ?
Mo6 Mo1 I6 61.99(2) . . ?
Mo6 Mo1 Mo2 60.09(2) . . ?
Mo6 Mo1 Mo3 90.10(3) . . ?
Mo6 Mo1 Mo4 59.80(2) . . ?
O28 Mo1 I2 85.97(17) . . ?
O28 Mo1 I3 90.81(16) . . ?
O28 Mo1 I4 89.91(17) . . ?
O28 Mo1 I6 85.38(16) . . ?
O28 Mo1 Mo2 135.27(18) . . ?
O28 Mo1 Mo3 138.12(16) . . ?
O28 Mo1 Mo4 134.63(18) . . ?
O28 Mo1 Mo6 131.77(16) . . ?
I1 Mo2 I2 89.71(2) . . ?
I3 Mo2 I1 176.25(3) . . ?
I3 Mo2 I2 90.32(3) . . ?
I3 Mo2 I7 89.24(2) . . ?
I7 Mo2 I1 90.46(2) . . ?
I7 Mo2 I2 175.84(3) . . ?
Mo1 Mo2 I1 121.29(3) . . ?
Mo1 Mo2 I2 61.82(2) . . ?
Mo1 Mo2 I3 61.86(2) . . ?
Mo1 Mo2 I7 121.40(3) . . ?
Mo1 Mo2 Mo3 59.97(2) . . ?
Mo1 Mo2 Mo6 59.86(2) . . ?
Mo3 Mo2 I1 121.43(3) . . ?
Mo3 Mo2 I2 121.78(3) . . ?
Mo3 Mo2 I3 61.54(2) . . ?
Mo3 Mo2 I7 61.45(2) . . ?
Mo5 Mo2 I1 61.64(2) . . ?
Mo5 Mo2 I2 121.87(3) . . ?
Mo5 Mo2 I3 121.31(3) . . ?
Mo5 Mo2 I7 61.69(2) . . ?
Mo5 Mo2 Mo1 89.99(3) . . ?
Mo5 Mo2 Mo3 59.80(2) . . ?
Mo5 Mo2 Mo6 60.20(2) . . ?
Mo6 Mo2 I1 61.45(2) . . ?
Mo6 Mo2 I2 61.69(2) . . ?
Mo6 Mo2 I3 121.71(3) . . ?
Mo6 Mo2 I7 121.89(3) . . ?
Mo6 Mo2 Mo3 89.86(3) . . ?
O38 Mo2 I1 88.46(16) . . ?
O38 Mo2 I2 85.35(17) . . ?
O38 Mo2 I3 87.81(16) . . ?
O38 Mo2 I7 90.49(17) . . ?
O38 Mo2 Mo1 133.11(17) . . ?
O38 Mo2 Mo3 136.67(17) . . ?
O38 Mo2 Mo5 136.86(17) . . ?
O38 Mo2 Mo6 133.40(17) . . ?
I3 Mo3 I5 176.04(3) . . ?
I4 Mo3 I3 90.05(3) . . ?
I4 Mo3 I5 90.09(3) . . ?
I4 Mo3 I7 175.95(3) . . ?
I7 Mo3 I3 89.30(3) . . ?
I7 Mo3 I5 90.27(3) . . ?
Mo1 Mo3 I3 61.81(2) . . ?
Mo1 Mo3 I4 61.50(2) . . ?
Mo1 Mo3 I5 121.58(3) . . ?
Mo1 Mo3 I7 121.49(3) . . ?
Mo1 Mo3 Mo2 59.88(2) . . ?
Mo2 Mo3 I3 61.47(2) . . ?
Mo2 Mo3 I4 121.36(3) . . ?
Mo2 Mo3 I5 121.60(3) . . ?
Mo2 Mo3 I7 61.64(2) . . ?
Mo4 Mo3 I3 121.82(3) . . ?
Mo4 Mo3 I4 61.85(2) . . ?
Mo4 Mo3 I5 61.58(2) . . ?
Mo4 Mo3 I7 121.72(3) . . ?
Mo4 Mo3 Mo1 60.02(2) . . ?
Mo4 Mo3 Mo2 89.78(3) . . ?
Mo5 Mo3 I3 121.30(3) . . ?
Mo5 Mo3 I4 121.80(3) . . ?
Mo5 Mo3 I5 61.76(2) . . ?
Mo5 Mo3 I7 61.77(2) . . ?
Mo5 Mo3 Mo1 89.97(3) . . ?
Mo5 Mo3 Mo2 59.85(2) . . ?
Mo5 Mo3 Mo4 59.96(2) . . ?
O26 Mo3 I3 90.7(3) . . ?
O26 Mo3 I4 89.6(2) . . ?
O26 Mo3 I5 85.3(3) . . ?
O26 Mo3 I7 86.4(2) . . ?
O26 Mo3 Mo1 138.0(3) . . ?
O26 Mo3 Mo2 135.8(2) . . ?
O26 Mo3 Mo4 134.2(2) . . ?
O26 Mo3 Mo5 132.0(3) . . ?
O63 Mo3 I3 95(2) . . ?
O63 Mo3 I4 86(2) . . ?
O63 Mo3 I5 81(2) . . ?
O63 Mo3 I7 90(2) . . ?
O63 Mo3 Mo1 138(3) . . ?
O63 Mo3 Mo2 141(2) . . ?
O63 Mo3 Mo4 129(2) . . ?
O63 Mo3 Mo5 131(3) . . ?
I5 Mo4 I4 89.95(2) . . ?
I6 Mo4 I4 89.18(2) . . ?
I6 Mo4 I5 175.27(3) . . ?
I6 Mo4 I8 90.83(2) . . ?
I8 Mo4 I4 176.78(3) . . ?
I8 Mo4 I5 89.77(2) . . ?
Mo1 Mo4 I4 61.34(2) . . ?
Mo1 Mo4 I5 121.78(3) . . ?
Mo1 Mo4 I6 61.63(2) . . ?
Mo1 Mo4 I8 121.38(3) . . ?
Mo3 Mo4 I4 61.40(2) . . ?
Mo3 Mo4 I5 61.78(2) . . ?
Mo3 Mo4 I6 121.61(3) . . ?
Mo3 Mo4 I8 121.14(3) . . ?
Mo3 Mo4 Mo1 60.02(2) . . ?
Mo5 Mo4 I4 121.25(3) . . ?
Mo5 Mo4 I5 61.80(2) . . ?
Mo5 Mo4 I6 122.45(3) . . ?
Mo5 Mo4 I8 61.29(2) . . ?
Mo5 Mo4 Mo1 89.91(3) . . ?
Mo5 Mo4 Mo3 59.86(2) . . ?
Mo6 Mo4 I4 121.28(3) . . ?
Mo6 Mo4 I5 122.10(3) . . ?
Mo6 Mo4 I6 62.13(2) . . ?
Mo6 Mo4 I8 61.42(2) . . ?
Mo6 Mo4 Mo1 59.96(2) . . ?
Mo6 Mo4 Mo3 90.23(3) . . ?
Mo6 Mo4 Mo5 60.32(2) . . ?
O1 Mo4 I4 92.31(16) . . ?
O1 Mo4 I5 86.96(17) . . ?
O1 Mo4 I6 88.43(17) . . ?
O1 Mo4 I8 84.47(16) . . ?
O1 Mo4 Mo1 138.36(16) . . ?
O1 Mo4 Mo3 137.10(17) . . ?
O1 Mo4 Mo5 131.65(16) . . ?
O1 Mo4 Mo6 132.49(17) . . ?
I1 Mo5 I5 175.69(3) . . ?
I1 Mo5 I7 90.59(2) . . ?
I7 Mo5 I5 90.24(2) . . ?
I8 Mo5 I1 88.87(2) . . ?
I8 Mo5 I5 90.00(2) . . ?
I8 Mo5 I7 175.79(3) . . ?
Mo2 Mo5 I1 61.82(2) . . ?
Mo2 Mo5 I5 122.17(3) . . ?
Mo2 Mo5 I7 61.74(2) . . ?
Mo2 Mo5 I8 121.44(3) . . ?
Mo2 Mo5 Mo4 90.19(3) . . ?
Mo2 Mo5 Mo6 60.03(2) . . ?
Mo3 Mo5 I1 122.16(3) . . ?
Mo3 Mo5 I5 61.83(2) . . ?
Mo3 Mo5 I7 61.64(2) . . ?
Mo3 Mo5 I8 122.01(3) . . ?
Mo3 Mo5 Mo2 60.35(2) . . ?
Mo3 Mo5 Mo4 60.18(2) . . ?
Mo3 Mo5 Mo6 90.08(3) . . ?
Mo4 Mo5 I1 121.18(3) . . ?
Mo4 Mo5 I5 61.67(2) . . ?
Mo4 Mo5 I7 121.81(3) . . ?
Mo4 Mo5 I8 61.84(2) . . ?
Mo4 Mo5 Mo6 59.76(2) . . ?
Mo6 Mo5 I1 61.46(2) . . ?
Mo6 Mo5 I5 121.41(3) . . ?
Mo6 Mo5 I7 121.77(3) . . ?
Mo6 Mo5 I8 61.44(2) . . ?
O24 Mo5 I1 91.27(16) . . ?
O24 Mo5 I5 84.50(16) . . ?
O24 Mo5 I7 89.70(17) . . ?
O24 Mo5 I8 86.13(17) . . ?
O24 Mo5 Mo2 138.44(17) . . ?
O24 Mo5 Mo3 133.64(17) . . ?
O24 Mo5 Mo4 131.35(16) . . ?
O24 Mo5 Mo6 136.04(17) . . ?
I1 Mo6 I2 89.92(2) . . ?
I1 Mo6 I6 176.25(3) . . ?
I2 Mo6 I6 90.30(2) . . ?
I8 Mo6 I1 88.89(2) . . ?
I8 Mo6 I2 175.74(3) . . ?
I8 Mo6 I6 90.62(2) . . ?
Mo1 Mo6 I1 121.83(3) . . ?
Mo1 Mo6 I2 61.89(2) . . ?
Mo1 Mo6 I6 61.43(2) . . ?
Mo1 Mo6 I8 122.09(3) . . ?
Mo1 Mo6 Mo2 60.04(2) . . ?
Mo1 Mo6 Mo5 89.84(3) . . ?
Mo2 Mo6 I1 61.80(2) . . ?
Mo2 Mo6 I2 61.72(2) . . ?
Mo2 Mo6 I6 121.46(3) . . ?
Mo2 Mo6 I8 121.04(3) . . ?
Mo2 Mo6 Mo5 59.76(2) . . ?
Mo4 Mo6 I1 121.51(3) . . ?
Mo4 Mo6 I2 122.12(3) . . ?
Mo4 Mo6 I6 61.31(2) . . ?
Mo4 Mo6 I8 61.85(2) . . ?
Mo4 Mo6 Mo1 60.24(2) . . ?
Mo4 Mo6 Mo2 90.13(3) . . ?
Mo4 Mo6 Mo5 59.92(2) . . ?
Mo5 Mo6 I1 61.62(2) . . ?
Mo5 Mo6 I2 121.47(3) . . ?
Mo5 Mo6 I6 121.23(3) . . ?
Mo5 Mo6 I8 61.32(2) . . ?
O2 Mo6 I1 91(4) . . ?
O2 Mo6 I2 90(4) . . ?
O2 Mo6 I6 85(4) . . ?
O2 Mo6 I8 86(4) . . ?
O2 Mo6 Mo1 134(4) . . ?
O2 Mo6 Mo2 139(4) . . ?
O2 Mo6 Mo4 131(4) . . ?
O2 Mo6 Mo5 136(4) . . ?
O34 Mo6 I1 86.9(2) . . ?
O34 Mo6 I2 87.0(2) . . ?
O34 Mo6 I6 89.4(2) . . ?
O34 Mo6 I8 88.8(2) . . ?
O34 Mo6 Mo1 135.1(2) . . ?
O34 Mo6 Mo2 133.8(2) . . ?
O34 Mo6 Mo4 136.1(2) . . ?
O34 Mo6 Mo5 135.0(2) . . ?
O1 S1 C1 102.5(5) . . ?
O1 S1 C8 103.2(4) . . ?
C8 S1 C1 98.7(5) . . ?
O38 S3 C3 105.2(10) . . ?
O38 S3 C5 100.8(13) . . ?
C3 S3 C5 98(2) . . ?
O24 S4 C6 103.5(4) . . ?
O24 S4 C10 102.3(4) . . ?
C10 S4 C6 99.5(5) . . ?
O38 S5 C11 101.6(7) . . ?
O38 S5 C13 104.8(11) . . ?
C11 S5 C13 98.6(16) . . ?
O28 S6 C9 102.7(5) . . ?
O28 S6 C18 103.0(5) . . ?
C18 S6 C9 100.3(7) . . ?
O34 S8 C4 103.1(5) . . ?
O34 S8 C12 102.2(5) . . ?
C4 S8 C12 101.2(6) . . ?
O26 S9 C14 105.0(6) . . ?
O26 S9 C16 102.1(5) . . ?
C14 S9 C16 99.0(7) . . ?
S1 O1 Mo4 126.6(3) . . ?
S2 O2 Mo6 138(9) . . ?
O2 S2 C2 102.2 . . ?
O2 S2 C17 102.1 . . ?
C2 S2 C17 97.8 . . ?
S2 C2 H2A 109.5 . . ?
S2 C2 H2B 109.5 . . ?
S2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
S2 C17 H17A 109.5 . . ?
S2 C17 H17B 109.5 . . ?
S2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S4 O24 Mo5 129.1(4) . . ?
S9 O26 Mo3 129.1(6) . . ?
S6 O28 Mo1 126.4(4) . . ?
S8 O34 Mo6 123.0(4) . . ?
S3 O38 Mo2 131.2(4) . . ?
S5 O38 Mo2 125.0(4) . . ?
S7 O63 Mo3 120(6) . . ?
O63 S7 C7 102.1 . . ?
O63 S7 C15 102.1 . . ?
C15 S7 C7 97.8 . . ?
S7 C7 H7A 109.5 . . ?
S7 C7 H7B 109.5 . . ?
S7 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S7 C15 H15A 109.5 . . ?
S7 C15 H15B 109.5 . . ?
S7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S3 C3 H3A 109.5 . . ?
S3 C3 H3B 109.5 . . ?
S3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S8 C4 H4A 109.5 . . ?
S8 C4 H4B 109.5 . . ?
S8 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S3 C5 H5A 109.5 . . ?
S3 C5 H5B 109.5 . . ?
S3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S4 C6 H6A 109.5 . . ?
S4 C6 H6B 109.5 . . ?
S4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S6 C9 H9A 109.5 . . ?
S6 C9 H9B 109.5 . . ?
S6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S4 C10 H10A 109.5 . . ?
S4 C10 H10B 109.5 . . ?
S4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S5 C11 H11A 109.5 . . ?
S5 C11 H11B 109.5 . . ?
S5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S8 C12 H12A 109.5 . . ?
S8 C12 H12B 109.5 . . ?
S8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S5 C13 H13A 109.5 . . ?
S5 C13 H13B 109.5 . . ?
S5 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S9 C14 H14A 109.5 . . ?
S9 C14 H14B 109.5 . . ?
S9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S9 C16 H16A 109.5 . . ?
S9 C16 H16B 109.5 . . ?
S9 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S6 C18 H18A 109.5 . . ?
S6 C18 H18B 109.5 . . ?
S6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
