#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:55:56 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293134 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716104.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7716104
loop_
_publ_author_name
'Youssef, Khalil'
'Poidevin, Corentin'
'Vacher, Antoine'
'Fihey, Arnaud'
'Le Gal, Yann'
'Roisnel, Thierry'
'Lorcy, Dominique'
_publ_section_title
;
 Radical and diradical states of bis(molybdenocene dithiolene) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9763
_journal_page_last               9776
_journal_paper_doi               10.1039/d4dt00694a
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H22 Mo O S4 Si2'
_chemical_formula_sum            'C19 H22 Mo O S4 Si2'
_chemical_formula_weight         546.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.610(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8373(13)
_cell_length_b                   15.1681(15)
_cell_length_c                   12.7361(12)
_cell_measurement_reflns_used    9923
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4748
_cell_measurement_theta_min      2.2218
_cell_measurement_wavelength     0.710730
_cell_volume                     2222.5(4)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      -0.0853316
_diffrn_orient_matrix_UB_12      0.0108803
_diffrn_orient_matrix_UB_13      -0.0112304
_diffrn_orient_matrix_UB_21      0.0149908
_diffrn_orient_matrix_UB_22      0.0647433
_diffrn_orient_matrix_UB_23      0.0092924
_diffrn_orient_matrix_UB_31      -0.0069815
_diffrn_orient_matrix_UB_32      0.0060337
_diffrn_orient_matrix_UB_33      -0.0794595
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22053
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_min         2.114
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.580
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0856P)²+3.2299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1299
_reflns_number_gt                4454
_reflns_number_total             5089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00694a2.cif
_cod_data_source_block           MoSi2
_cod_depositor_comments
'Adding full bibliography for 7716097--7716104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716104
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mo1 Mo 0.71209(2) 0.76286(2) 0.54669(2) 0.02090(11) Uani 1 1 d . . . . .
S1 S 0.72426(8) 0.64206(6) 0.42397(7) 0.0290(2) Uani 1 1 d . . . . .
S2 S 0.71444(8) 0.64180(5) 0.67287(6) 0.02638(19) Uani 1 1 d . . . . .
S3 S 0.78556(8) 0.24296(6) 0.45092(7) 0.0299(2) Uani 1 1 d . . . . .
S4 S 0.78766(9) 0.24422(6) 0.67989(8) 0.0333(2) Uani 1 1 d . . . . .
Si1 Si 0.76247(8) 0.44590(6) 0.41962(7) 0.02070(19) Uani 1 1 d . . . . .
Si2 Si 0.75837(8) 0.44673(6) 0.69730(7) 0.02046(19) Uani 1 1 d . . . . .
C1A C 0.5395(5) 0.7805(4) 0.4135(3) 0.0419(7) Uani 0.566(4) 1 d G . P A 1
H1A H 0.532998 0.759703 0.341961 0.050 Uiso 0.566(4) 1 calc R U P A 1
C2A C 0.5753(5) 0.8662(4) 0.4524(5) 0.0419(7) Uani 0.566(4) 1 d G . P A 1
H2A H 0.596945 0.912851 0.411349 0.050 Uiso 0.566(4) 1 calc R U P A 1
C3A C 0.5730(5) 0.8699(3) 0.5632(5) 0.0419(7) Uani 0.566(4) 1 d G . P A 1
H3A H 0.592867 0.919517 0.609446 0.050 Uiso 0.566(4) 1 calc R U P A 1
C4A C 0.5358(5) 0.7865(4) 0.5929(3) 0.0419(7) Uani 0.566(4) 1 d G . P A 1
H4A H 0.526398 0.770489 0.662488 0.050 Uiso 0.566(4) 1 calc R U P A 1
C5A C 0.5151(5) 0.7312(3) 0.5004(6) 0.0419(7) Uani 0.566(4) 1 d G . P A 1
H5A H 0.489397 0.671718 0.497173 0.050 Uiso 0.566(4) 1 calc R U P A 1
C1B C 0.5668(7) 0.8305(6) 0.4205(4) 0.0419(7) Uani 0.434(4) 1 d G . P A 2
H1B H 0.578323 0.843856 0.350884 0.050 Uiso 0.434(4) 1 calc R U P A 2
C2B C 0.5957(6) 0.8857(4) 0.5129(7) 0.0419(7) Uani 0.434(4) 1 d G . P A 2
H2B H 0.629958 0.942604 0.516017 0.050 Uiso 0.434(4) 1 calc R U P A 2
C3B C 0.5643(7) 0.8411(6) 0.5999(4) 0.0419(7) Uani 0.434(4) 1 d G . P A 2
H3B H 0.573987 0.862860 0.671398 0.050 Uiso 0.434(4) 1 calc R U P A 2
C4B C 0.5161(7) 0.7582(5) 0.5612(7) 0.0419(7) Uani 0.434(4) 1 d G . P A 2
H4B H 0.487760 0.714827 0.602296 0.050 Uiso 0.434(4) 1 calc R U P A 2
C5B C 0.5176(7) 0.7517(4) 0.4503(6) 0.0419(7) Uani 0.434(4) 1 d G . P A 2
H5B H 0.490440 0.703083 0.404207 0.050 Uiso 0.434(4) 1 calc R U P A 2
C6A C 0.8547(5) 0.8319(3) 0.6715(3) 0.0391(7) Uani 0.594(5) 1 d G . P A 1
H6A H 0.841233 0.848288 0.739516 0.047 Uiso 0.594(5) 1 calc R U P A 1
C7A C 0.8244(4) 0.8821(2) 0.5748(4) 0.0391(7) Uani 0.594(5) 1 d G . P A 1
H7A H 0.787002 0.937915 0.566784 0.047 Uiso 0.594(5) 1 calc R U P A 1
C8A C 0.8597(5) 0.8341(3) 0.4923(3) 0.0391(7) Uani 0.594(5) 1 d G . P A 1
H8A H 0.850090 0.852225 0.419304 0.047 Uiso 0.594(5) 1 calc R U P A 1
C9A C 0.9119(5) 0.7543(3) 0.5379(4) 0.0391(7) Uani 0.594(5) 1 d G . P A 1
H9A H 0.943313 0.709638 0.500888 0.047 Uiso 0.594(5) 1 calc R U P A 1
C10A C 0.9088(5) 0.7529(3) 0.6487(4) 0.0391(7) Uani 0.594(5) 1 d G . P A 1
H10A H 0.937839 0.707205 0.698790 0.047 Uiso 0.594(5) 1 calc R U P A 1
C6B C 0.8253(6) 0.8850(4) 0.6364(6) 0.0391(7) Uani 0.406(5) 1 d G . P A 2
H6B H 0.793546 0.930117 0.672543 0.047 Uiso 0.406(5) 1 calc R U P A 2
C7B C 0.8323(7) 0.8863(4) 0.5267(5) 0.0391(7) Uani 0.406(5) 1 d G . P A 2
H7B H 0.806052 0.932478 0.476437 0.047 Uiso 0.406(5) 1 calc R U P A 2
C8B C 0.8854(7) 0.8065(5) 0.5052(5) 0.0391(7) Uani 0.406(5) 1 d G . P A 2
H8B H 0.900943 0.789926 0.438004 0.047 Uiso 0.406(5) 1 calc R U P A 2
C9B C 0.9112(7) 0.7559(4) 0.6016(6) 0.0391(7) Uani 0.406(5) 1 d G . P A 2
H9B H 0.947082 0.699464 0.610356 0.047 Uiso 0.406(5) 1 calc R U P A 2
C10B C 0.8741(7) 0.8044(5) 0.6828(4) 0.0391(7) Uani 0.406(5) 1 d G . P A 2
H10B H 0.880707 0.786106 0.755309 0.047 Uiso 0.406(5) 1 calc R U P A 2
C11 C 0.7416(3) 0.5438(2) 0.5007(3) 0.0233(6) Uani 1 1 d . . . . .
C12 C 0.7378(3) 0.5436(2) 0.6055(3) 0.0213(6) Uani 1 1 d . . . . .
C13 C 0.8966(3) 0.4553(2) 0.3675(3) 0.0292(7) Uani 1 1 d . . . . .
H13A H 0.891655 0.414421 0.306941 0.044 Uiso 1 1 calc R U . . .
H13B H 0.964652 0.440543 0.425243 0.044 Uiso 1 1 calc R U . . .
H13C H 0.904093 0.515735 0.342883 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6341(3) 0.4292(2) 0.3053(3) 0.0324(8) Uani 1 1 d . . . . .
H14A H 0.564593 0.420850 0.333489 0.049 Uiso 1 1 calc R U . . .
H14B H 0.646295 0.376900 0.264168 0.049 Uiso 1 1 calc R U . . .
H14C H 0.623699 0.481001 0.258063 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6277(3) 0.4278(2) 0.7523(3) 0.0316(7) Uani 1 1 d . . . . .
H15A H 0.638730 0.374233 0.796506 0.047 Uiso 1 1 calc R U . . .
H15B H 0.559063 0.421004 0.692439 0.047 Uiso 1 1 calc R U . . .
H15C H 0.616607 0.478307 0.796836 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8895(3) 0.4598(2) 0.8102(3) 0.0322(8) Uani 1 1 d . . . . .
H16A H 0.955963 0.476792 0.781133 0.048 Uiso 1 1 calc R U . . .
H16B H 0.906406 0.403821 0.849240 0.048 Uiso 1 1 calc R U . . .
H16C H 0.875119 0.505582 0.859785 0.048 Uiso 1 1 calc R U . . .
C17 C 0.7773(3) 0.3463(2) 0.6153(3) 0.0238(6) Uani 1 1 d . . . . .
C18 C 0.7764(3) 0.3457(2) 0.5093(3) 0.0221(6) Uani 1 1 d . . . . .
C19 C 0.7852(4) 0.1763(2) 0.5652(3) 0.0369(8) Uani 1 1 d . . . . .
O20 O 0.7845(4) 0.09808(19) 0.5661(3) 0.0619(10) Uani 1 1 d . . . . .
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'
S S 0.1246 0.1234 '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'
Si Si 0.0817 0.0704 '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'
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
C7A Mo1 C6A 36.71(7) . . ?
C7A Mo1 C8A 36.59(7) . . ?
C6A Mo1 C8A 60.24(9) . . ?
C2B Mo1 C9B 128.4(2) . . ?
C2B Mo1 C1B 35.97(9) . . ?
C9B Mo1 C1B 141.1(3) . . ?
C7A Mo1 C5A 137.51(15) . . ?
C6A Mo1 C5A 143.84(19) . . ?
C8A Mo1 C5A 144.34(19) . . ?
C7A Mo1 C4A 111.8(2) . . ?
C6A Mo1 C4A 108.3(2) . . ?
C8A Mo1 C4A 142.7(2) . . ?
C5A Mo1 C4A 35.62(8) . . ?
C2B Mo1 C8B 104.4(2) . . ?
C9B Mo1 C8B 35.71(11) . . ?
C1B Mo1 C8B 105.5(3) . . ?
C2B Mo1 C3B 35.63(9) . . ?
C9B Mo1 C3B 135.9(2) . . ?
C1B Mo1 C3B 59.32(11) . . ?
C8B Mo1 C3B 132.7(3) . . ?
C7A Mo1 C1A 114.2(2) . . ?
C6A Mo1 C1A 145.9(2) . . ?
C8A Mo1 C1A 108.9(2) . . ?
C5A Mo1 C1A 35.47(7) . . ?
C4A Mo1 C1A 58.95(9) . . ?
C2B Mo1 C5B 59.29(11) . . ?
C9B Mo1 C5B 165.0(3) . . ?
C1B Mo1 C5B 35.57(10) . . ?
C8B Mo1 C5B 135.2(3) . . ?
C3B Mo1 C5B 58.69(12) . . ?
C11 S1 Mo1 107.23(11) . . ?
C12 S2 Mo1 107.03(11) . . ?
C18 S3 C19 98.53(16) . . ?
C17 S4 C19 98.09(16) . . ?
C14 Si1 C11 110.68(16) . . ?
C14 Si1 C13 109.84(17) . . ?
C11 Si1 C13 111.91(15) . . ?
C14 Si1 C18 107.68(16) . . ?
C11 Si1 C18 108.15(14) . . ?
C13 Si1 C18 108.44(15) . . ?
C12 Si2 C16 111.37(16) . . ?
C12 Si2 C15 111.14(15) . . ?
C16 Si2 C15 109.92(18) . . ?
C12 Si2 C17 107.74(14) . . ?
C16 Si2 C17 109.08(16) . . ?
C15 Si2 C17 107.48(16) . . ?
C2A C1A C5A 108.0 . . ?
C2A C1A Mo1 73.4(2) . . ?
C5A C1A Mo1 71.3(2) . . ?
C2A C1A H1A 126.0 . . ?
C5A C1A H1A 126.0 . . ?
Mo1 C1A H1A 121.1 . . ?
C1A C2A C3A 108.0 . . ?
C1A C2A Mo1 71.5(2) . . ?
C3A C2A Mo1 72.1(2) . . ?
C1A C2A H2A 126.0 . . ?
C3A C2A H2A 126.0 . . ?
Mo1 C2A H2A 122.1 . . ?
C4A C3A C2A 108.0 . . ?
C4A C3A Mo1 71.1(2) . . ?
C2A C3A Mo1 72.9(2) . . ?
C4A C3A H3A 126.0 . . ?
C2A C3A H3A 126.0 . . ?
Mo1 C3A H3A 121.6 . . ?
C3A C4A C5A 108.0 . . ?
C3A C4A Mo1 73.6(2) . . ?
C5A C4A Mo1 71.9(2) . . ?
C3A C4A H4A 126.0 . . ?
C5A C4A H4A 126.0 . . ?
Mo1 C4A H4A 120.4 . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A Mo1 72.5(2) . . ?
C1A C5A Mo1 73.3(2) . . ?
C4A C5A H5A 126.0 . . ?
C1A C5A H5A 126.0 . . ?
Mo1 C5A H5A 120.0 . . ?
C5B C1B C2B 108.0 . . ?
C5B C1B Mo1 74.0(3) . . ?
C2B C1B Mo1 71.9(3) . . ?
C5B C1B H1B 126.0 . . ?
C2B C1B H1B 126.0 . . ?
Mo1 C1B H1B 119.9 . . ?
C1B C2B C3B 108.0 . . ?
C1B C2B Mo1 72.1(3) . . ?
C3B C2B Mo1 73.9(3) . . ?
C1B C2B H2B 126.0 . . ?
C3B C2B H2B 126.0 . . ?
Mo1 C2B H2B 119.8 . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B Mo1 73.6(3) . . ?
C2B C3B Mo1 70.5(3) . . ?
C4B C3B H3B 126.0 . . ?
C2B C3B H3B 126.0 . . ?
Mo1 C3B H3B 121.6 . . ?
C3B C4B C5B 108.0 . . ?
C3B C4B Mo1 71.3(3) . . ?
C5B C4B Mo1 71.5(3) . . ?
C3B C4B H4B 126.0 . . ?
C5B C4B H4B 126.0 . . ?
Mo1 C4B H4B 122.8 . . ?
C1B C5B C4B 108.0 . . ?
C1B C5B Mo1 70.5(3) . . ?
C4B C5B Mo1 73.4(3) . . ?
C1B C5B H5B 126.0 . . ?
C4B C5B H5B 126.0 . . ?
Mo1 C5B H5B 121.8 . . ?
C7A C6A C10A 108.0 . . ?
C7A C6A Mo1 69.34(19) . . ?
C10A C6A Mo1 76.46(19) . . ?
C7A C6A H6A 126.0 . . ?
C10A C6A H6A 126.0 . . ?
Mo1 C6A H6A 120.0 . . ?
C8A C7A C6A 108.0 . . ?
C8A C7A Mo1 74.5(2) . . ?
C6A C7A Mo1 74.0(2) . . ?
C8A C7A H7A 126.0 . . ?
C6A C7A H7A 126.0 . . ?
Mo1 C7A H7A 117.5 . . ?
C7A C8A C9A 108.0 . . ?
C7A C8A Mo1 68.90(19) . . ?
C9A C8A Mo1 76.33(19) . . ?
C7A C8A H8A 126.0 . . ?
C9A C8A H8A 126.0 . . ?
Mo1 C8A H8A 120.5 . . ?
C10A C9A C8A 108.0 . . ?
C10A C9A Mo1 72.45(19) . . ?
C8A C9A Mo1 68.53(18) . . ?
C10A C9A H9A 126.0 . . ?
C8A C9A H9A 126.0 . . ?
Mo1 C9A H9A 124.6 . . ?
C6A C10A C9A 108.0 . . ?
C6A C10A Mo1 68.25(18) . . ?
C9A C10A Mo1 73.04(19) . . ?
C6A C10A H10A 126.0 . . ?
C9A C10A H10A 126.0 . . ?
Mo1 C10A H10A 124.3 . . ?
C7B C6B C10B 108.0 . . ?
C7B C6B Mo1 72.5(3) . . ?
C10B C6B Mo1 70.2(3) . . ?
C7B C6B H6B 126.0 . . ?
C10B C6B H6B 126.0 . . ?
Mo1 C6B H6B 123.0 . . ?
C8B C7B C6B 108.0 . . ?
C8B C7B Mo1 69.9(3) . . ?
C6B C7B Mo1 73.2(3) . . ?
C8B C7B H7B 126.0 . . ?
C6B C7B H7B 126.0 . . ?
Mo1 C7B H7B 122.6 . . ?
C7B C8B C9B 108.0 . . ?
C7B C8B Mo1 75.2(3) . . ?
C9B C8B Mo1 70.8(3) . . ?
C7B C8B H8B 126.0 . . ?
C9B C8B H8B 126.0 . . ?
Mo1 C8B H8B 119.7 . . ?
C10B C9B C8B 108.0 . . ?
C10B C9B Mo1 74.1(3) . . ?
C8B C9B Mo1 73.4(3) . . ?
C10B C9B H9B 126.0 . . ?
C8B C9B H9B 126.0 . . ?
Mo1 C9B H9B 118.4 . . ?
C9B C10B C6B 108.0 . . ?
C9B C10B Mo1 70.3(3) . . ?
C6B C10B Mo1 75.1(3) . . ?
C9B C10B H10B 126.0 . . ?
C6B C10B H10B 126.0 . . ?
Mo1 C10B H10B 120.4 . . ?
C12 C11 S1 121.6(2) . . ?
C12 C11 Si1 126.1(2) . . ?
S1 C11 Si1 112.30(17) . . ?
C11 C12 S2 121.6(2) . . ?
C11 C12 Si2 126.6(2) . . ?
S2 C12 Si2 111.83(17) . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si2 C15 H15A 109.5 . . ?
Si2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 S4 116.8(2) . . ?
C18 C17 Si2 125.8(2) . . ?
S4 C17 Si2 117.34(18) . . ?
C17 C18 S3 116.5(2) . . ?
C17 C18 Si1 125.5(2) . . ?
S3 C18 Si1 117.96(18) . . ?
O20 C19 S3 125.4(3) . . ?
O20 C19 S4 124.7(3) . . ?
S3 C19 S4 109.9(2) . . ?
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
Mo1 C7A 2.223(5) . ?
Mo1 C6A 2.283(5) . ?
Mo1 C8A 2.296(5) . ?
Mo1 C2B 2.298(6) . ?
Mo1 C9B 2.298(8) . ?
Mo1 C1B 2.301(7) . ?
Mo1 C5A 2.317(5) . ?
Mo1 C4A 2.326(5) . ?
Mo1 C8B 2.332(7) . ?
Mo1 C3B 2.342(7) . ?
Mo1 C1A 2.344(5) . ?
Mo1 C5B 2.347(7) . ?
S1 C11 1.768(3) . ?
S2 C12 1.773(3) . ?
S3 C18 1.741(3) . ?
S3 C19 1.773(4) . ?
S4 C17 1.744(3) . ?
S4 C19 1.783(4) . ?
Si1 C14 1.858(3) . ?
Si1 C11 1.858(3) . ?
Si1 C13 1.865(3) . ?
Si1 C18 1.884(3) . ?
Si2 C12 1.858(3) . ?
Si2 C16 1.862(4) . ?
Si2 C15 1.864(3) . ?
Si2 C17 1.890(3) . ?
C1A C2A 1.4200 . ?
C1A C5A 1.4200 . ?
C1A H1A 0.9500 . ?
C2A C3A 1.4200 . ?
C2A H2A 0.9500 . ?
C3A C4A 1.4200 . ?
C3A H3A 0.9500 . ?
C4A C5A 1.4200 . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C1B C5B 1.4200 . ?
C1B C2B 1.4200 . ?
C1B H1B 0.9500 . ?
C2B C3B 1.4200 . ?
C2B H2B 0.9500 . ?
C3B C4B 1.4200 . ?
C3B H3B 0.9500 . ?
C4B C5B 1.4200 . ?
C4B H4B 0.9500 . ?
C5B H5B 0.9500 . ?
C6A C7A 1.4200 . ?
C6A C10A 1.4200 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.4200 . ?
C7A H7A 0.9500 . ?
C8A C9A 1.4200 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.4200 . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C6B C7B 1.4200 . ?
C6B C10B 1.4200 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.4200 . ?
C7B H7B 0.9500 . ?
C8B C9B 1.4200 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.4200 . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C11 C12 1.345(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.348(5) . ?
C19 O20 1.186(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
C5A C1A C2A C3A 0.0 . . . . ?
Mo1 C1A C2A C3A -63.3(2) . . . . ?
C5A C1A C2A Mo1 63.3(2) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
Mo1 C2A C3A C4A -62.9(2) . . . . ?
C1A C2A C3A Mo1 62.9(2) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
Mo1 C3A C4A C5A -64.1(2) . . . . ?
C2A C3A C4A Mo1 64.1(2) . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
Mo1 C4A C5A C1A -65.2(2) . . . . ?
C3A C4A C5A Mo1 65.2(2) . . . . ?
C2A C1A C5A C4A 0.0 . . . . ?
Mo1 C1A C5A C4A 64.7(2) . . . . ?
C2A C1A C5A Mo1 -64.7(2) . . . . ?
C5B C1B C2B C3B 0.0 . . . . ?
Mo1 C1B C2B C3B -65.7(3) . . . . ?
C5B C1B C2B Mo1 65.7(3) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
Mo1 C2B C3B C4B -64.5(3) . . . . ?
C1B C2B C3B Mo1 64.5(3) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
Mo1 C3B C4B C5B -62.5(3) . . . . ?
C2B C3B C4B Mo1 62.5(3) . . . . ?
C2B C1B C5B C4B 0.0 . . . . ?
Mo1 C1B C5B C4B 64.3(3) . . . . ?
C2B C1B C5B Mo1 -64.3(3) . . . . ?
C3B C4B C5B C1B 0.0 . . . . ?
Mo1 C4B C5B C1B -62.4(3) . . . . ?
C3B C4B C5B Mo1 62.4(3) . . . . ?
C10A C6A C7A C8A 0.0 . . . . ?
Mo1 C6A C7A C8A -67.31(19) . . . . ?
C10A C6A C7A Mo1 67.3(2) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
Mo1 C7A C8A C9A -66.9(2) . . . . ?
C6A C7A C8A Mo1 66.9(2) . . . . ?
C7A C8A C9A C10A 0.0 . . . . ?
Mo1 C8A C9A C10A -62.06(19) . . . . ?
C7A C8A C9A Mo1 62.06(19) . . . . ?
C7A C6A C10A C9A 0.0 . . . . ?
Mo1 C6A C10A C9A 62.62(19) . . . . ?
C7A C6A C10A Mo1 -62.62(19) . . . . ?
C8A C9A C10A C6A 0.0 . . . . ?
Mo1 C9A C10A C6A -59.57(18) . . . . ?
C8A C9A C10A Mo1 59.57(18) . . . . ?
C10B C6B C7B C8B 0.0 . . . . ?
Mo1 C6B C7B C8B -61.6(3) . . . . ?
C10B C6B C7B Mo1 61.6(3) . . . . ?
C6B C7B C8B C9B 0.0 . . . . ?
Mo1 C7B C8B C9B -63.7(3) . . . . ?
C6B C7B C8B Mo1 63.7(3) . . . . ?
C7B C8B C9B C10B 0.0 . . . . ?
Mo1 C8B C9B C10B -66.6(3) . . . . ?
C7B C8B C9B Mo1 66.6(3) . . . . ?
C8B C9B C10B C6B 0.0 . . . . ?
Mo1 C9B C10B C6B -66.2(3) . . . . ?
C8B C9B C10B Mo1 66.2(3) . . . . ?
C7B C6B C10B C9B 0.0 . . . . ?
Mo1 C6B C10B C9B 63.0(3) . . . . ?
C7B C6B C10B Mo1 -63.0(3) . . . . ?
Mo1 S1 C11 C12 4.7(3) . . . . ?
Mo1 S1 C11 Si1 -176.04(13) . . . . ?
C14 Si1 C11 C12 118.2(3) . . . . ?
C13 Si1 C11 C12 -119.0(3) . . . . ?
C18 Si1 C11 C12 0.4(3) . . . . ?
C14 Si1 C11 S1 -61.0(2) . . . . ?
C13 Si1 C11 S1 61.8(2) . . . . ?
C18 Si1 C11 S1 -178.77(16) . . . . ?
S1 C11 C12 S2 0.3(4) . . . . ?
Si1 C11 C12 S2 -178.78(18) . . . . ?
S1 C11 C12 Si2 -178.21(18) . . . . ?
Si1 C11 C12 Si2 2.7(5) . . . . ?
Mo1 S2 C12 C11 -5.2(3) . . . . ?
Mo1 S2 C12 Si2 173.53(12) . . . . ?
C16 Si2 C12 C11 116.4(3) . . . . ?
C15 Si2 C12 C11 -120.7(3) . . . . ?
C17 Si2 C12 C11 -3.2(3) . . . . ?
C16 Si2 C12 S2 -62.3(2) . . . . ?
C15 Si2 C12 S2 60.7(2) . . . . ?
C17 Si2 C12 S2 178.15(16) . . . . ?
C19 S4 C17 C18 -3.0(3) . . . . ?
C19 S4 C17 Si2 173.1(2) . . . . ?
C12 Si2 C17 C18 0.3(3) . . . . ?
C16 Si2 C17 C18 -120.7(3) . . . . ?
C15 Si2 C17 C18 120.1(3) . . . . ?
C12 Si2 C17 S4 -175.39(18) . . . . ?
C16 Si2 C17 S4 63.6(2) . . . . ?
C15 Si2 C17 S4 -55.5(2) . . . . ?
S4 C17 C18 S3 0.1(4) . . . . ?
Si2 C17 C18 S3 -175.59(18) . . . . ?
S4 C17 C18 Si1 178.45(17) . . . . ?
Si2 C17 C18 Si1 2.8(4) . . . . ?
C19 S3 C18 C17 2.8(3) . . . . ?
C19 S3 C18 Si1 -175.7(2) . . . . ?
C14 Si1 C18 C17 -122.9(3) . . . . ?
C11 Si1 C18 C17 -3.3(3) . . . . ?
C13 Si1 C18 C17 118.3(3) . . . . ?
C14 Si1 C18 S3 55.4(2) . . . . ?
C11 Si1 C18 S3 175.07(18) . . . . ?
C13 Si1 C18 S3 -63.4(2) . . . . ?
C18 S3 C19 O20 176.1(5) . . . . ?
C18 S3 C19 S4 -4.5(3) . . . . ?
C17 S4 C19 O20 -176.0(4) . . . . ?
C17 S4 C19 S3 4.5(3) . . . . ?
