# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 2333119'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 16 juin 2021                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C6 O2 S6'
_chemical_formula_sum            'C6 O2 S6'
_chemical_formula_weight         296.42
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
_space_group_IT_number           43
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   17.925(2)
_cell_length_b                   26.902(3)
_cell_length_c                   3.9069(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1884.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    985
_cell_measurement_theta_min      2.7309
_cell_measurement_theta_max      26.9289
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0900387
_diffrn_orient_matrix_UB_21      0.1810534
_diffrn_orient_matrix_UB_31      -0.1569256
_diffrn_orient_matrix_UB_12      0.0434120
_diffrn_orient_matrix_UB_22      -0.0079811
_diffrn_orient_matrix_UB_32      -0.0341166
_diffrn_orient_matrix_UB_13      -0.0193405
_diffrn_orient_matrix_UB_23      -0.0257313
_diffrn_orient_matrix_UB_33      -0.0185906


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1184
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_T_max  0.932

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      372                                        #
# Total length of scans      :   186.00 (deg.)                                 #
# Rotation speed             :    10.00 sec./deg.                              #
# Total exposition time      :         31.0 min.                               #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega    5.0  0.50    35.0   186   93.0  344.0  344.2  269.6  329.6 296.1 #
#  2 Omega    5.0  0.50    35.0   186   93.0  344.0  344.7  156.7  328.6 296.1 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0396
_diffrn_reflns_av_r_equivalents  0.0216
_diffrn_reflns_number            1909
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         27.429
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             1020
_reflns_number_gt                957
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.686
_reflns_Friedel_fraction_max     0.916
_reflns_Friedel_fraction_full    0.924

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0384P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   .
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1020
_refine_ls_number_parameters     65
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0692
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.0(3)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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'

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
O1 O 0.72521(16) 0.58774(11) 0.2084(10) 0.0274(8) Uani 1 1 d . . . . .
C2 C 0.6725(2) 0.56767(16) 0.3448(13) 0.0190(9) Uani 1 1 d . . . . .
C3 C 0.5450(2) 0.54723(15) 0.6364(11) 0.0160(9) Uani 1 1 d . . . . .
C4 C 0.5819(2) 0.50408(15) 0.6334(12) 0.0151(9) Uani 1 1 d . . . . .
S1 S 0.58892(5) 0.59918(4) 0.4603(3) 0.0181(3) Uani 1 1 d . . . . .
S2 S 0.67019(5) 0.50295(4) 0.4450(3) 0.0176(3) Uani 1 1 d . . . . .
S3 S 0.54705(6) 0.44740(4) 0.7924(3) 0.0181(3) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
O1 C2 1.211(5) . ?
C2 S1 1.780(4) . ?
C2 S2 1.785(4) . ?
C3 C4 1.336(6) . ?
C3 S1 1.745(4) . ?
C3 S3 1.765(4) 2_665 ?
C4 S2 1.745(4) . ?
C4 S3 1.761(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
O1 C2 S1 123.8(3) . . ?
O1 C2 S2 123.3(3) . . ?
S1 C2 S2 112.9(2) . . ?
C4 C3 S1 117.9(3) . . ?
C4 C3 S3 122.5(3) . 2_665 ?
S1 C3 S3 119.5(2) . 2_665 ?
C3 C4 S2 117.9(3) . . ?
C3 C4 S3 125.0(3) . . ?
S2 C4 S3 117.1(2) . . ?
C3 S1 C2 95.6(2) . . ?
C4 S2 C2 95.6(2) . . ?
C4 S3 C3 98.00(19) . 2_665 ?

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
S1 C3 C4 S2 -1.4(5) . . . . ?
S3 C3 C4 S2 175.6(3) 2_665 . . . ?
S1 C3 C4 S3 -179.1(3) . . . . ?
S3 C3 C4 S3 -2.1(6) 2_665 . . . ?
C4 C3 S1 C2 -0.2(4) . . . . ?
S3 C3 S1 C2 -177.3(3) 2_665 . . . ?
O1 C2 S1 C3 -179.3(4) . . . . ?
S2 C2 S1 C3 1.6(3) . . . . ?
C3 C4 S2 C2 2.2(4) . . . . ?
S3 C4 S2 C2 -179.9(3) . . . . ?
O1 C2 S2 C4 178.7(4) . . . . ?
S1 C2 S2 C4 -2.2(3) . . . . ?
C3 C4 S3 C3 41.2(4) . . . 2_665 ?
S2 C4 S3 C3 -136.5(3) . . . 2_665 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 2333120'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 08 juin 2021                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H12 S6 Si2'
_chemical_formula_sum            'C10 H12 S6 Si2'
_chemical_formula_weight         380.74
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.6939(16)
_cell_length_b                   7.9864(19)
_cell_length_c                   15.384(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.118(11)
_cell_angle_gamma                90
_cell_volume                     822.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    929
_cell_measurement_theta_min      2.6483
_cell_measurement_theta_max      25.1166
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0503756
_diffrn_orient_matrix_UB_21      0.1238142
_diffrn_orient_matrix_UB_31      -0.0665789
_diffrn_orient_matrix_UB_12      0.0829592
_diffrn_orient_matrix_UB_22      -0.0683364
_diffrn_orient_matrix_UB_32      -0.0643131
_diffrn_orient_matrix_UB_13      -0.0434445
_diffrn_orient_matrix_UB_23      -0.0078260
_diffrn_orient_matrix_UB_33      -0.0477246


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.045
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             392
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.958

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        2                                        #
# Total number of frames     :      186                                        #
# Total length of scans      :   186.00 (deg.)                                 #
# Rotation speed             :    20.00 sec./deg.                              #
# Total exposition time      :      1 h   2.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   20.0  1.00    35.0    93   93.0  344.0  346.6  115.3  324.5 150.0 #
#  2 Omega   20.0  1.00    35.0    93   93.0  344.0  343.7  210.4  330.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0590
_diffrn_reflns_av_r_equivalents  0.0298
_diffrn_reflns_number            3474
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.648
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_reflns_number_total             1845
_reflns_number_gt                1374
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+0.3381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1845
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.095

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Si1 Si -0.00615(11) 0.64501(11) 0.59187(5) 0.0187(2) Uani 1 1 d . . . . .
C1 C -0.1344(4) 0.6117(5) 0.69678(19) 0.0285(8) Uani 1 1 d . . . . .
H1A H -0.040815 0.632772 0.744609 0.043 Uiso 1 1 calc R U . . .
H1B H -0.182526 0.495983 0.700025 0.043 Uiso 1 1 calc R U . . .
H1C H -0.247910 0.688708 0.701319 0.043 Uiso 1 1 calc R U . . .
C2 C 0.1203(5) 0.8504(4) 0.5894(2) 0.0260(7) Uani 1 1 d . . . . .
H2A H 0.022448 0.939329 0.600007 0.039 Uiso 1 1 calc R U . . .
H2B H 0.181861 0.867170 0.532279 0.039 Uiso 1 1 calc R U . . .
H2C H 0.223799 0.853863 0.634494 0.039 Uiso 1 1 calc R U . . .
S1 S 0.38030(11) 0.22125(10) 0.50304(5) 0.0221(2) Uani 1 1 d . . . . .
S2 S 0.36267(11) 0.44013(10) 0.65002(5) 0.0224(2) Uani 1 1 d . . . . .
S3 S 0.67462(13) 0.17332(12) 0.64729(5) 0.0330(2) Uani 1 1 d . . . . .
C3 C 0.1789(4) 0.4721(4) 0.57123(17) 0.0186(6) Uani 1 1 d . . . . .
C4 C 0.1874(4) 0.3687(4) 0.50160(18) 0.0179(6) Uani 1 1 d . . . . .
C5 C 0.4840(4) 0.2726(4) 0.60248(19) 0.0220(7) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Si1 C2 1.847(3) . ?
Si1 C1 1.849(3) . ?
Si1 C4 1.883(3) 3_566 ?
Si1 C3 1.883(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
S1 C5 1.728(3) . ?
S1 C4 1.748(3) . ?
S2 C5 1.728(3) . ?
S2 C3 1.744(3) . ?
S3 C5 1.652(3) . ?
C3 C4 1.354(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
C2 Si1 C1 111.09(16) . . ?
C2 Si1 C4 109.31(14) . 3_566 ?
C1 Si1 C4 111.02(13) . 3_566 ?
C2 Si1 C3 110.27(14) . . ?
C1 Si1 C3 110.40(14) . . ?
C4 Si1 C3 104.56(12) 3_566 . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C5 S1 C4 98.44(14) . . ?
C5 S2 C3 98.66(14) . . ?
C4 C3 S2 115.5(2) . . ?
C4 C3 Si1 127.6(2) . . ?
S2 C3 Si1 116.97(16) . . ?
C3 C4 S1 115.7(2) . . ?
C3 C4 Si1 127.7(2) . 3_566 ?
S1 C4 Si1 116.44(16) . 3_566 ?
S3 C5 S1 124.35(19) . . ?
S3 C5 S2 123.93(18) . . ?
S1 C5 S2 111.72(16) . . ?

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
C5 S2 C3 C4 -1.4(3) . . . . ?
C5 S2 C3 Si1 178.91(17) . . . . ?
C2 Si1 C3 C4 -113.3(3) . . . . ?
C1 Si1 C3 C4 123.6(3) . . . . ?
C4 Si1 C3 C4 4.1(4) 3_566 . . . ?
C2 Si1 C3 S2 66.3(2) . . . . ?
C1 Si1 C3 S2 -56.8(2) . . . . ?
C4 Si1 C3 S2 -176.26(16) 3_566 . . . ?
S2 C3 C4 S1 0.2(3) . . . . ?
Si1 C3 C4 S1 179.82(17) . . . . ?
S2 C3 C4 Si1 175.34(17) . . . 3_566 ?
Si1 C3 C4 Si1 -5.0(4) . . . 3_566 ?
C5 S1 C4 C3 1.1(3) . . . . ?
C5 S1 C4 Si1 -174.58(17) . . . 3_566 ?
C4 S1 C5 S3 177.6(2) . . . . ?
C4 S1 C5 S2 -2.0(2) . . . . ?
C3 S2 C5 S3 -177.5(2) . . . . ?
C3 S2 C5 S1 2.1(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_Modt
_database_code_depnum_ccdc_archive 'CCDC 2333123'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 19 novembre 2021                                         #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H12 Mo S2'
_chemical_formula_sum            'C12 H12 Mo S2'
_chemical_formula_weight         316.28
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3393(11)
_cell_length_b                   7.7186(7)
_cell_length_c                   13.8396(13)
_cell_angle_alpha                90
_cell_angle_beta                 114.361(3)
_cell_angle_gamma                90
_cell_volume                     1103.44(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      3.0213
_cell_measurement_theta_max      27.4704
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.0396439
_diffrn_orient_matrix_UB_21      -0.0835641
_diffrn_orient_matrix_UB_31      0.0285859
_diffrn_orient_matrix_UB_12      -0.0532933
_diffrn_orient_matrix_UB_22      -0.0600634
_diffrn_orient_matrix_UB_32      -0.1016719
_diffrn_orient_matrix_UB_13      0.0722369
_diffrn_orient_matrix_UB_23      -0.0137971
_diffrn_orient_matrix_UB_33      -0.0297137


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             632
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_T_max  0.941

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2021.10-0       #
# Number of scans            :        4                                        #
# Total number of frames     :      612                                        #
# Total length of scans      :   612.00 (deg.)                                 #
# Rotation speed             :     7.35 sec./deg.                              #
# Total exposition time      :      1 h  15.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0  360.0    0.0   54.7 150.0 #
#  2 Fast@    1.0  1.00    34.0   180  180.0    0.0  360.0  180.0   54.7 150.0 #
#  3 Phi     10.0  1.00    34.0   248  248.0    0.1  270.3  196.0   24.0 150.0 #
#  4 Phi     10.0  1.00    34.0   184  184.0    0.1    1.9  140.0  336.0 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0368
_diffrn_reflns_av_r_equivalents  0.0498
_diffrn_reflns_number            16085
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.095
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_total             2509
_reflns_number_gt                2348
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0382P)²+0.9264P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2509
_refine_ls_number_parameters     136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0664
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.057
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.134

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.60790(2) 0.36609(2) 0.35068(2) 0.01489(9) Uani 1 1 d . . . . .
C1 C 0.7501(2) 0.4736(3) 0.51376(16) 0.0263(5) Uani 1 1 d . . . . .
H1 H 0.727084 0.466796 0.572356 0.032 Uiso 1 1 calc R U . . .
C2 C 0.8128(2) 0.3438(3) 0.48002(19) 0.0280(5) Uani 1 1 d . . . . .
H2 H 0.843268 0.236189 0.514611 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8230(2) 0.4004(3) 0.38623(19) 0.0246(4) Uani 1 1 d . . . . .
H3 H 0.857603 0.337149 0.344972 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7709(2) 0.5712(3) 0.36645(17) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.766203 0.643741 0.309496 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7281(2) 0.6145(3) 0.44418(18) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.690214 0.721859 0.449371 0.028 Uiso 1 1 calc R U . . .
C6 C 0.5190(2) 0.0988(3) 0.26741(19) 0.0249(4) Uani 1 1 d . . . . .
H6 H 0.508281 0.069445 0.197614 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4283(2) 0.1877(3) 0.29505(19) 0.0258(5) Uani 1 1 d . . . . .
H7 H 0.346555 0.230298 0.246754 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4801(2) 0.2025(3) 0.40746(19) 0.0280(5) Uani 1 1 d . . . . .
H8 H 0.439959 0.256714 0.447737 0.034 Uiso 1 1 calc R U . . .
C9 C 0.6023(3) 0.1216(3) 0.4476(2) 0.0287(5) Uani 1 1 d . . . . .
H9 H 0.658414 0.109189 0.520549 0.034 Uiso 1 1 calc R U . . .
C10 C 0.6276(2) 0.0617(3) 0.36127(19) 0.0268(5) Uani 1 1 d . . . . .
H10 H 0.704557 0.006190 0.366104 0.032 Uiso 1 1 calc R U . . .
S1 S 0.43957(5) 0.58418(8) 0.32194(4) 0.02468(13) Uani 1 1 d . . . . .
S2 S 0.56029(5) 0.43152(7) 0.16517(4) 0.02038(12) Uani 1 1 d . . . . .
C11 C 0.3948(2) 0.6589(3) 0.1923(2) 0.0267(5) Uani 1 1 d . . . . .
H11 H 0.331981 0.748584 0.167025 0.032 Uiso 1 1 calc R U . . .
C12 C 0.4439(2) 0.5968(3) 0.12740(18) 0.0254(4) Uani 1 1 d . . . . .
H12 H 0.415036 0.643602 0.057922 0.030 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C2 2.281(2) . ?
Mo1 C8 2.291(2) . ?
Mo1 C3 2.296(2) . ?
Mo1 C7 2.312(2) . ?
Mo1 C1 2.319(2) . ?
Mo1 C9 2.332(2) . ?
Mo1 C10 2.359(2) . ?
Mo1 C4 2.375(2) . ?
Mo1 C6 2.375(2) . ?
Mo1 C5 2.399(2) . ?
Mo1 S2 2.4483(5) . ?
Mo1 S1 2.4513(6) . ?
C1 C5 1.405(3) . ?
C1 C2 1.415(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.419(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.424(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.402(3) . ?
C6 C7 1.414(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
S1 C11 1.749(2) . ?
S2 C12 1.753(2) . ?
C11 C12 1.327(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?

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
C2 Mo1 C8 105.85(9) . . ?
C2 Mo1 C3 36.11(9) . . ?
C8 Mo1 C3 139.13(9) . . ?
C2 Mo1 C7 133.56(8) . . ?
C8 Mo1 C7 36.00(8) . . ?
C3 Mo1 C7 148.46(9) . . ?
C2 Mo1 C1 35.82(9) . . ?
C8 Mo1 C1 98.48(8) . . ?
C3 Mo1 C1 59.99(8) . . ?
C7 Mo1 C1 134.46(8) . . ?
C2 Mo1 C9 75.42(9) . . ?
C8 Mo1 C9 35.45(9) . . ?
C3 Mo1 C9 104.41(9) . . ?
C7 Mo1 C9 58.67(9) . . ?
C1 Mo1 C9 84.41(9) . . ?
C2 Mo1 C10 80.60(8) . . ?
C8 Mo1 C10 59.12(8) . . ?
C3 Mo1 C10 92.11(8) . . ?
C7 Mo1 C10 58.34(8) . . ?
C1 Mo1 C10 106.62(8) . . ?
C9 Mo1 C10 35.16(8) . . ?
C2 Mo1 C4 58.37(8) . . ?
C8 Mo1 C4 156.11(8) . . ?
C3 Mo1 C4 35.46(8) . . ?
C7 Mo1 C4 166.74(8) . . ?
C1 Mo1 C4 57.98(7) . . ?
C9 Mo1 C4 133.77(8) . . ?
C10 Mo1 C4 127.47(8) . . ?
C2 Mo1 C6 113.99(9) . . ?
C8 Mo1 C6 59.06(8) . . ?
C3 Mo1 C6 113.88(8) . . ?
C7 Mo1 C6 35.09(8) . . ?
C1 Mo1 C6 140.21(9) . . ?
C9 Mo1 C6 57.95(8) . . ?
C10 Mo1 C6 34.45(8) . . ?
C4 Mo1 C6 141.46(8) . . ?
C2 Mo1 C5 57.89(8) . . ?
C8 Mo1 C5 123.68(8) . . ?
C3 Mo1 C5 58.34(8) . . ?
C7 Mo1 C5 151.93(8) . . ?
C1 Mo1 C5 34.59(8) . . ?
C9 Mo1 C5 118.74(8) . . ?
C10 Mo1 C5 138.12(8) . . ?
C4 Mo1 C5 33.88(8) . . ?
C6 Mo1 C5 171.49(8) . . ?
C2 Mo1 S2 123.44(7) . . ?
C8 Mo1 S2 125.18(6) . . ?
C3 Mo1 S2 87.49(6) . . ?
C7 Mo1 S2 89.47(6) . . ?
C1 Mo1 S2 135.29(6) . . ?
C9 Mo1 S2 136.38(6) . . ?
C10 Mo1 S2 104.18(6) . . ?
C4 Mo1 S2 77.61(5) . . ?
C6 Mo1 S2 78.73(6) . . ?
C5 Mo1 S2 103.37(6) . . ?
C2 Mo1 S1 130.70(7) . . ?
C8 Mo1 S1 82.75(7) . . ?
C3 Mo1 S1 130.01(6) . . ?
C7 Mo1 S1 80.49(6) . . ?
C1 Mo1 S1 95.41(6) . . ?
C9 Mo1 S1 116.41(7) . . ?
C10 Mo1 S1 137.84(6) . . ?
C4 Mo1 S1 94.68(6) . . ?
C6 Mo1 S1 111.80(6) . . ?
C5 Mo1 S1 76.70(6) . . ?
S2 Mo1 S1 82.417(18) . . ?
C5 C1 C2 107.0(2) . . ?
C5 C1 Mo1 75.79(12) . . ?
C2 C1 Mo1 70.60(12) . . ?
C5 C1 H1 126.5 . . ?
C2 C1 H1 126.5 . . ?
Mo1 C1 H1 119.1 . . ?
C1 C2 C3 109.0(2) . . ?
C1 C2 Mo1 73.58(13) . . ?
C3 C2 Mo1 72.54(12) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 H2 125.5 . . ?
Mo1 C2 H2 120.1 . . ?
C2 C3 C4 106.1(2) . . ?
C2 C3 Mo1 71.35(13) . . ?
C4 C3 Mo1 75.28(12) . . ?
C2 C3 H3 127.0 . . ?
C4 C3 H3 127.0 . . ?
Mo1 C3 H3 118.5 . . ?
C5 C4 C3 108.8(2) . . ?
C5 C4 Mo1 74.00(12) . . ?
C3 C4 Mo1 69.26(12) . . ?
C5 C4 H4 125.6 . . ?
C3 C4 H4 125.6 . . ?
Mo1 C4 H4 122.8 . . ?
C4 C5 C1 109.0(2) . . ?
C4 C5 Mo1 72.12(12) . . ?
C1 C5 Mo1 69.62(12) . . ?
C4 C5 H5 125.5 . . ?
C1 C5 H5 125.5 . . ?
Mo1 C5 H5 124.3 . . ?
C10 C6 C7 107.9(2) . . ?
C10 C6 Mo1 72.13(13) . . ?
C7 C6 Mo1 70.00(13) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
Mo1 C6 H6 123.5 . . ?
C6 C7 C8 108.4(2) . . ?
C6 C7 Mo1 74.91(13) . . ?
C8 C7 Mo1 71.22(13) . . ?
C6 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
Mo1 C7 H7 119.9 . . ?
C9 C8 C7 107.0(2) . . ?
C9 C8 Mo1 73.84(13) . . ?
C7 C8 Mo1 72.78(12) . . ?
C9 C8 H8 126.5 . . ?
C7 C8 H8 126.5 . . ?
Mo1 C8 H8 118.9 . . ?
C8 C9 C10 108.7(2) . . ?
C8 C9 Mo1 70.71(12) . . ?
C10 C9 Mo1 73.46(13) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Mo1 C9 H9 121.8 . . ?
C6 C10 C9 108.0(2) . . ?
C6 C10 Mo1 73.42(13) . . ?
C9 C10 Mo1 71.39(13) . . ?
C6 C10 H10 126.0 . . ?
C9 C10 H10 126.0 . . ?
Mo1 C10 H10 121.0 . . ?
C11 S1 Mo1 105.68(8) . . ?
C12 S2 Mo1 106.03(8) . . ?
C12 C11 S1 123.35(17) . . ?
C12 C11 H11 118.3 . . ?
S1 C11 H11 118.3 . . ?
C11 C12 S2 122.41(18) . . ?
C11 C12 H12 118.8 . . ?
S2 C12 H12 118.8 . . ?

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
C5 C1 C2 C3 -3.3(3) . . . . ?
Mo1 C1 C2 C3 64.37(16) . . . . ?
C5 C1 C2 Mo1 -67.67(15) . . . . ?
C1 C2 C3 C4 2.9(2) . . . . ?
Mo1 C2 C3 C4 67.89(14) . . . . ?
C1 C2 C3 Mo1 -65.04(16) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
Mo1 C3 C4 C5 63.86(15) . . . . ?
C2 C3 C4 Mo1 -65.18(15) . . . . ?
C3 C4 C5 C1 -0.7(2) . . . . ?
Mo1 C4 C5 C1 60.15(15) . . . . ?
C3 C4 C5 Mo1 -60.85(15) . . . . ?
C2 C1 C5 C4 2.5(2) . . . . ?
Mo1 C1 C5 C4 -61.71(16) . . . . ?
C2 C1 C5 Mo1 64.17(15) . . . . ?
C10 C6 C7 C8 -1.2(3) . . . . ?
Mo1 C6 C7 C8 -63.81(16) . . . . ?
C10 C6 C7 Mo1 62.57(16) . . . . ?
C6 C7 C8 C9 -0.2(3) . . . . ?
Mo1 C7 C8 C9 -66.47(15) . . . . ?
C6 C7 C8 Mo1 66.22(16) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
Mo1 C8 C9 C10 -64.12(16) . . . . ?
C7 C8 C9 Mo1 65.75(16) . . . . ?
C7 C6 C10 C9 2.2(3) . . . . ?
Mo1 C6 C10 C9 63.45(16) . . . . ?
C7 C6 C10 Mo1 -61.20(16) . . . . ?
C8 C9 C10 C6 -2.4(3) . . . . ?
Mo1 C9 C10 C6 -64.78(16) . . . . ?
C8 C9 C10 Mo1 62.35(16) . . . . ?
Mo1 S1 C11 C12 2.4(2) . . . . ?
S1 C11 C12 S2 0.0(3) . . . . ?
Mo1 S2 C12 C11 -2.4(2) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_compound5
_database_code_depnum_ccdc_archive 'CCDC 2333122'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 23 juin 2023                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C8 H2 O2 S4'
_chemical_formula_sum            'C8 H2 O2 S4'
_chemical_formula_weight         258.34
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.8723(7)
_cell_length_b                   11.708(2)
_cell_length_c                   9.9274(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.310(7)
_cell_angle_gamma                90
_cell_volume                     450.06(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2518
_cell_measurement_theta_min      2.6901
_cell_measurement_theta_max      27.5561
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.1607493
_diffrn_orient_matrix_UB_21      0.0055770
_diffrn_orient_matrix_UB_31      0.2020445
_diffrn_orient_matrix_UB_12      0.0657956
_diffrn_orient_matrix_UB_22      -0.0136610
_diffrn_orient_matrix_UB_32      0.0527249
_diffrn_orient_matrix_UB_13      0.0136080
_diffrn_orient_matrix_UB_23      0.0994222
_diffrn_orient_matrix_UB_33      0.0087788


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             260
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.016
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_T_max  0.980

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        3                                        #
# Total length of scans  [*] :   231.00 (deg.)                                 #
# Total exposition time  [*] :      1 h 17 min.                                #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     2.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Phi     20.0  1.00    34.0   134  134.0    0.1  270.3  344.5   24.0 150.0 #
#  3 Omega   20.0  1.00    34.0    97   97.0    0.1   99.7    0.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0408
_diffrn_reflns_av_r_equivalents  0.0401
_diffrn_reflns_number            3667
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_total             1019
_reflns_number_gt                963
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1019
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0846
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.093

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
S1 S 0.6364(2) 0.69556(6) 0.29294(7) 0.0203(2) Uani 1 1 d . . . . .
S2 S 0.8323(2) 0.45896(5) 0.21723(7) 0.01910(19) Uani 1 1 d . . . . .
O1 O 0.9083(7) 0.63931(19) 0.0604(2) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.8114(8) 0.6047(3) 0.1676(3) 0.0205(6) Uani 1 1 d . . . . .
C3 C 0.5535(8) 0.5889(2) 0.4116(3) 0.0159(6) Uani 1 1 d . . . . .
C4 C 0.6532(8) 0.4781(2) 0.3772(3) 0.0157(5) Uani 1 1 d . . . . .
C5 C 0.6033(8) 0.3877(2) 0.4658(3) 0.0170(6) Uani 1 1 d . . . . .
H5 H 0.674019 0.312463 0.443307 0.020 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
S1 C3 1.747(3) . ?
S1 C2 1.774(3) . ?
S2 C4 1.750(3) . ?
S2 C2 1.778(3) . ?
O1 C2 1.200(3) . ?
C3 C5 1.390(3) 3_666 ?
C3 C4 1.397(4) . ?
C4 C5 1.390(4) . ?
C5 H5 0.9500 . ?

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
C3 S1 C2 96.71(13) . . ?
C4 S2 C2 96.36(13) . . ?
O1 C2 S1 122.8(2) . . ?
O1 C2 S2 123.7(2) . . ?
S1 C2 S2 113.44(14) . . ?
C5 C3 C4 121.3(3) 3_666 . ?
C5 C3 S1 122.2(2) 3_666 . ?
C4 C3 S1 116.55(19) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 S2 122.3(2) . . ?
C3 C4 S2 116.9(2) . . ?
C4 C5 C3 117.9(3) . 3_666 ?
C4 C5 H5 121.1 . . ?
C3 C5 H5 121.1 3_666 . ?

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
C3 S1 C2 O1 179.1(3) . . . . ?
C3 S1 C2 S2 -1.5(2) . . . . ?
C4 S2 C2 O1 179.9(3) . . . . ?
C4 S2 C2 S1 0.5(2) . . . . ?
C2 S1 C3 C5 -177.6(3) . . . 3_666 ?
C2 S1 C3 C4 2.4(3) . . . . ?
C5 C3 C4 C5 -1.0(5) 3_666 . . . ?
S1 C3 C4 C5 178.9(2) . . . . ?
C5 C3 C4 S2 177.6(2) 3_666 . . . ?
S1 C3 C4 S2 -2.5(3) . . . . ?
C2 S2 C4 C5 179.7(3) . . . . ?
C2 S2 C4 C3 1.2(3) . . . . ?
C3 C4 C5 C3 1.0(5) . . . 3_666 ?
S2 C4 C5 C3 -177.5(2) . . . 3_666 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_Cp2MoS2
_database_code_depnum_ccdc_archive 'CCDC 2333124'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 22 mars 2022                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H10 Mo S2'
_chemical_formula_sum            'C10 H10 Mo S2'
_chemical_formula_weight         290.24
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   5.9374(4)
_cell_length_b                   12.6972(7)
_cell_length_c                   13.0938(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     987.12(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1595
_cell_measurement_theta_min      3.1115
_cell_measurement_theta_max      26.9950
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      0.1491071
_diffrn_orient_matrix_UB_21      -0.0446798
_diffrn_orient_matrix_UB_31      -0.0643235
_diffrn_orient_matrix_UB_12      0.0036305
_diffrn_orient_matrix_UB_22      -0.0604223
_diffrn_orient_matrix_UB_32      0.0503858
_diffrn_orient_matrix_UB_13      -0.0353386
_diffrn_orient_matrix_UB_23      -0.0446002
_diffrn_orient_matrix_UB_33      -0.0509379


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             576
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_T_max  0.816

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS 2014.5.0.0/23-May-2014 && APEX2_2014.11-0   #
# Number of scans            :        3                                        #
# Total number of frames     :      162                                        #
# Total length of scans      :   162.00 (deg.)                                 #
# Rotation speed             :  ?                                              #
# Total exposition time      :         54.0 min.                               #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Omega   20.0  1.00    35.0    93   93.0  344.0  343.5  154.8  -28.8 150.0 #
#  2 Omega   20.0  1.00    35.0    69   69.0  344.0  342.3   11.9  -49.2 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 CCD-LDI-APEX2
_diffrn_detector_area_resol_mean 8.33
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0491
_diffrn_reflns_av_r_equivalents  0.0235
_diffrn_reflns_number            3770
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.209
_diffrn_reflns_theta_max         27.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_reflns_number_total             2131
_reflns_number_gt                1941
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_max     0.886
_reflns_Friedel_fraction_full    0.937

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+1.6183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2131
_refine_ls_number_parameters     67
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.104
_refine_ls_abs_structure_details 
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.34(14)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'

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 0.26404(11) 0.65393(4) 0.26921(4) 0.02874(18) Uani 1 1 d . . . . .
S1 S 0.2726(4) 0.83810(13) 0.32719(13) 0.0398(5) Uani 1 1 d . . . . .
S2 S 0.5837(4) 0.77097(14) 0.30464(15) 0.0354(5) Uani 1 1 d . . . . .
C1A C 0.3873(15) 0.6061(9) 0.1137(9) 0.0378(13) Uani 0.523(9) 1 d G . P A 1
H1A H 0.537377 0.582180 0.104028 0.045 Uiso 0.523(9) 1 calc R U P A 1
C2A C 0.3135(18) 0.7124(7) 0.1095(9) 0.0378(13) Uani 0.523(9) 1 d G . P A 1
H2A H 0.405665 0.772086 0.096593 0.045 Uiso 0.523(9) 1 calc R U P A 1
C3A C 0.0779(18) 0.7138(7) 0.1281(9) 0.0378(13) Uani 0.523(9) 1 d G . P A 1
H3A H -0.015250 0.774585 0.129761 0.045 Uiso 0.523(9) 1 calc R U P A 1
C4A C 0.0060(15) 0.6083(9) 0.1437(8) 0.0378(13) Uani 0.523(9) 1 d G . P A 1
H4A H -0.143678 0.586223 0.157695 0.045 Uiso 0.523(9) 1 calc R U P A 1
C5A C 0.197(2) 0.5418(6) 0.1348(8) 0.0378(13) Uani 0.523(9) 1 d G . P A 1
H5A H 0.197864 0.467310 0.141791 0.045 Uiso 0.523(9) 1 calc R U P A 1
C1B C 0.212(2) 0.7550(6) 0.1134(9) 0.0378(13) Uani 0.477(9) 1 d G . P A 2
H1B H 0.210041 0.829774 0.113322 0.045 Uiso 0.477(9) 1 calc R U P A 2
C2B C 0.0234(19) 0.6883(9) 0.1301(10) 0.0378(13) Uani 0.477(9) 1 d G . P A 2
H2B H -0.126620 0.710630 0.143021 0.045 Uiso 0.477(9) 1 calc R U P A 2
C3B C 0.098(2) 0.5823(7) 0.1239(9) 0.0378(13) Uani 0.477(9) 1 d G . P A 2
H3B H 0.007560 0.521285 0.132049 0.045 Uiso 0.477(9) 1 calc R U P A 2
C4B C 0.333(2) 0.5835(7) 0.1035(10) 0.0378(13) Uani 0.477(9) 1 d G . P A 2
H4B H 0.427150 0.523406 0.095568 0.045 Uiso 0.477(9) 1 calc R U P A 2
C5B C 0.4034(18) 0.6902(9) 0.0970(10) 0.0378(13) Uani 0.477(9) 1 d G . P A 2
H5B H 0.552290 0.714063 0.083994 0.045 Uiso 0.477(9) 1 calc R U P A 2
C11A C 0.3801(14) 0.5200(10) 0.3652(10) 0.0332(13) Uani 0.507(14) 1 d G . P A 1
H11A H 0.522223 0.487835 0.353501 0.040 Uiso 0.507(14) 1 calc R U P A 1
C12A C 0.174(2) 0.4917(7) 0.3178(9) 0.0332(13) Uani 0.507(14) 1 d G . P A 1
H12A H 0.153389 0.437391 0.268823 0.040 Uiso 0.507(14) 1 calc R U P A 1
C13A C 0.0027(14) 0.5590(10) 0.3566(11) 0.0332(13) Uani 0.507(14) 1 d G . P A 1
H13A H -0.151952 0.557564 0.337995 0.040 Uiso 0.507(14) 1 calc R U P A 1
C14A C 0.104(3) 0.6288(8) 0.4279(9) 0.0332(13) Uani 0.507(14) 1 d G . P A 1
H14A H 0.028170 0.682279 0.465424 0.040 Uiso 0.507(14) 1 calc R U P A 1
C15A C 0.337(2) 0.6047(9) 0.4332(8) 0.0332(13) Uani 0.507(14) 1 d G . P A 1
H15A H 0.444834 0.639185 0.475007 0.040 Uiso 0.507(14) 1 calc R U P A 1
C11B C 0.121(2) 0.4999(8) 0.3442(9) 0.0332(13) Uani 0.493(14) 1 d G . P A 2
H11B H 0.039094 0.451616 0.303098 0.040 Uiso 0.493(14) 1 calc R U P A 2
C12B C 0.0299(18) 0.5879(10) 0.3969(11) 0.0332(13) Uani 0.493(14) 1 d G . P A 2
H12B H -0.123744 0.608710 0.397315 0.040 Uiso 0.493(14) 1 calc R U P A 2
C13B C 0.209(3) 0.6392(7) 0.4490(8) 0.0332(13) Uani 0.493(14) 1 d G . P A 2
H13B H 0.195779 0.700345 0.490302 0.040 Uiso 0.493(14) 1 calc R U P A 2
C14B C 0.4105(19) 0.5829(10) 0.4284(10) 0.0332(13) Uani 0.493(14) 1 d G . P A 2
H14B H 0.556093 0.599885 0.453554 0.040 Uiso 0.493(14) 1 calc R U P A 2
C15B C 0.356(2) 0.4969(9) 0.3636(10) 0.0332(13) Uani 0.493(14) 1 d G . P A 2
H15B H 0.459257 0.446162 0.337856 0.040 Uiso 0.493(14) 1 calc R U P A 2



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C12A 2.221(11) . ?
Mo1 C11A 2.224(13) . ?
Mo1 C2A 2.238(11) . ?
Mo1 C1A 2.247(11) . ?
Mo1 C13A 2.273(11) . ?
Mo1 C15A 2.278(12) . ?
Mo1 C3A 2.283(11) . ?
Mo1 C5A 2.298(10) . ?
Mo1 C14A 2.308(10) . ?
Mo1 C4A 2.320(11) . ?
Mo1 C3B 2.327(12) . ?
Mo1 C12B 2.331(11) . ?
S1 S2 2.055(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 C2B 1.4200 . ?
C1B C5B 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 . ?
C11A C15A 1.4200 . ?
C11A C12A 1.4200 . ?
C11A H11A 0.9500 . ?
C12A C13A 1.4200 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.4200 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.4200 . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C11B C15B 1.4200 . ?
C11B C12B 1.4200 . ?
C11B H11B 0.9500 . ?
C12B C13B 1.4200 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.4200 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.4200 . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?

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
C12A Mo1 C11A 37.25(18) . . ?
C12A Mo1 C2A 127.4(3) . . ?
C11A Mo1 C2A 137.8(4) . . ?
C12A Mo1 C1A 95.0(4) . . ?
C11A Mo1 C1A 101.8(4) . . ?
C2A Mo1 C1A 36.91(17) . . ?
C12A Mo1 C13A 36.81(15) . . ?
C11A Mo1 C13A 61.4(2) . . ?
C2A Mo1 C13A 137.3(4) . . ?
C1A Mo1 C13A 122.3(5) . . ?
C12A Mo1 C15A 61.4(2) . . ?
C11A Mo1 C15A 36.74(19) . . ?
C2A Mo1 C15A 161.2(4) . . ?
C1A Mo1 C15A 135.9(4) . . ?
C13A Mo1 C15A 60.6(2) . . ?
C12A Mo1 C3A 115.1(4) . . ?
C11A Mo1 C3A 149.5(4) . . ?
C2A Mo1 C3A 36.59(16) . . ?
C1A Mo1 C3A 60.9(2) . . ?
C13A Mo1 C3A 104.7(4) . . ?
C15A Mo1 C3A 161.1(5) . . ?
C12A Mo1 C5A 66.6(3) . . ?
C11A Mo1 C5A 90.7(4) . . ?
C2A Mo1 C5A 60.8(2) . . ?
C1A Mo1 C5A 36.39(15) . . ?
C13A Mo1 C5A 86.5(5) . . ?
C15A Mo1 C5A 125.8(3) . . ?
C3A Mo1 C5A 60.2(2) . . ?
C12A Mo1 C14A 60.9(2) . . ?
C11A Mo1 C14A 60.9(2) . . ?
C2A Mo1 C14A 160.2(4) . . ?
C1A Mo1 C14A 155.9(4) . . ?
C13A Mo1 C14A 36.10(15) . . ?
C15A Mo1 C14A 36.07(16) . . ?
C3A Mo1 C14A 125.1(5) . . ?
C5A Mo1 C14A 122.2(4) . . ?
C12A Mo1 C4A 79.2(4) . . ?
C11A Mo1 C4A 114.5(4) . . ?
C2A Mo1 C4A 60.5(2) . . ?
C1A Mo1 C4A 60.38(19) . . ?
C13A Mo1 C4A 76.9(4) . . ?
C15A Mo1 C4A 136.4(4) . . ?
C3A Mo1 C4A 35.93(16) . . ?
C5A Mo1 C4A 35.81(14) . . ?
C14A Mo1 C4A 109.3(5) . . ?
C3B Mo1 C12B 101.2(5) . . ?
S2 S1 Mo1 65.16(7) . . ?
S1 S2 Mo1 65.38(8) . . ?
C2A C1A C5A 108.0 . . ?
C2A C1A Mo1 71.2(4) . . ?
C5A C1A Mo1 73.7(4) . . ?
C2A C1A H1A 126.0 . . ?
C5A C1A H1A 126.0 . . ?
Mo1 C1A H1A 120.8 . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A Mo1 73.4(4) . . ?
C1A C2A Mo1 71.9(4) . . ?
C3A C2A H2A 126.0 . . ?
C1A C2A H2A 126.0 . . ?
Mo1 C2A H2A 120.4 . . ?
C2A C3A C4A 108.0 . . ?
C2A C3A Mo1 70.0(4) . . ?
C4A C3A Mo1 73.4(4) . . ?
C2A C3A H3A 126.0 . . ?
C4A C3A H3A 126.0 . . ?
Mo1 C3A H3A 122.3 . . ?
C3A C4A C5A 108.0 . . ?
C3A C4A Mo1 70.6(4) . . ?
C5A C4A Mo1 71.3(4) . . ?
C3A C4A H4A 126.0 . . ?
C5A C4A H4A 126.0 . . ?
Mo1 C4A H4A 123.7 . . ?
C4A C5A C1A 108.0 . . ?
C4A C5A Mo1 72.9(4) . . ?
C1A C5A Mo1 69.9(4) . . ?
C4A C5A H5A 126.0 . . ?
C1A C5A H5A 126.0 . . ?
Mo1 C5A H5A 122.9 . . ?
C2B C1B C5B 108.0 . . ?
C2B C1B Mo1 69.9(5) . . ?
C5B C1B Mo1 73.7(5) . . ?
C2B C1B H1B 126.0 . . ?
C5B C1B H1B 126.0 . . ?
Mo1 C1B H1B 122.1 . . ?
C3B C2B C1B 108.0 . . ?
C3B C2B Mo1 71.2(4) . . ?
C1B C2B Mo1 75.6(4) . . ?
C3B C2B H2B 126.0 . . ?
C1B C2B H2B 126.0 . . ?
Mo1 C2B H2B 119.1 . . ?
C2B C3B C4B 108.0 . . ?
C2B C3B Mo1 73.5(4) . . ?
C4B C3B Mo1 74.6(5) . . ?
C2B C3B H3B 126.0 . . ?
C4B C3B H3B 126.0 . . ?
Mo1 C3B H3B 117.9 . . ?
C5B C4B C3B 108.0 . . ?
C5B C4B Mo1 75.3(4) . . ?
C3B C4B Mo1 70.3(5) . . ?
C5B C4B H4B 126.0 . . ?
C3B C4B H4B 126.0 . . ?
Mo1 C4B H4B 120.1 . . ?
C4B C5B C1B 108.0 . . ?
C4B C5B Mo1 70.5(4) . . ?
C1B C5B Mo1 72.4(5) . . ?
C4B C5B H5B 126.0 . . ?
C1B C5B H5B 126.0 . . ?
Mo1 C5B H5B 122.7 . . ?
C15A C11A C12A 108.0 . . ?
C15A C11A Mo1 73.7(4) . . ?
C12A C11A Mo1 71.3(4) . . ?
C15A C11A H11A 126.0 . . ?
C12A C11A H11A 126.0 . . ?
Mo1 C11A H11A 120.8 . . ?
C13A C12A C11A 108.0 . . ?
C13A C12A Mo1 73.6(4) . . ?
C11A C12A Mo1 71.5(5) . . ?
C13A C12A H12A 126.0 . . ?
C11A C12A H12A 126.0 . . ?
Mo1 C12A H12A 120.7 . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A Mo1 73.3(4) . . ?
C12A C13A Mo1 69.6(4) . . ?
C14A C13A H13A 126.0 . . ?
C12A C13A H13A 126.0 . . ?
Mo1 C13A H13A 122.8 . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A Mo1 70.6(4) . . ?
C15A C14A Mo1 70.8(5) . . ?
C13A C14A H14A 126.0 . . ?
C15A C14A H14A 126.0 . . ?
Mo1 C14A H14A 124.2 . . ?
C14A C15A C11A 108.0 . . ?
C14A C15A Mo1 73.1(4) . . ?
C11A C15A Mo1 69.6(4) . . ?
C14A C15A H15A 126.0 . . ?
C11A C15A H15A 126.0 . . ?
Mo1 C15A H15A 123.0 . . ?
C15B C11B C12B 108.0 . . ?
C15B C11B Mo1 75.1(5) . . ?
C12B C11B Mo1 71.7(4) . . ?
C15B C11B H11B 126.0 . . ?
C12B C11B H11B 126.0 . . ?
Mo1 C11B H11B 119.1 . . ?
C13B C12B C11B 108.0 . . ?
C13B C12B Mo1 74.5(5) . . ?
C11B C12B Mo1 73.0(4) . . ?
C13B C12B H12B 126.0 . . ?
C11B C12B H12B 126.0 . . ?
Mo1 C12B H12B 118.4 . . ?
C14B C13B C12B 108.0 . . ?
C14B C13B Mo1 74.7(5) . . ?
C12B C13B Mo1 70.4(5) . . ?
C14B C13B H13B 126.0 . . ?
C12B C13B H13B 126.0 . . ?
Mo1 C13B H13B 120.6 . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B Mo1 71.0(4) . . ?
C15B C14B Mo1 72.1(4) . . ?
C13B C14B H14B 126.0 . . ?
C15B C14B H14B 126.0 . . ?
Mo1 C14B H14B 122.6 . . ?
C11B C15B C14B 108.0 . . ?
C11B C15B Mo1 70.2(5) . . ?
C14B C15B Mo1 73.8(4) . . ?
C11B C15B H15B 126.0 . . ?
C14B C15B H15B 126.0 . . ?
Mo1 C15B H15B 121.7 . . ?

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 -65.1(4) . . . . ?
C5A C1A C2A Mo1 65.1(4) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
Mo1 C2A C3A C4A -64.1(4) . . . . ?
C1A C2A C3A Mo1 64.1(4) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
Mo1 C3A C4A C5A -61.8(4) . . . . ?
C2A C3A C4A Mo1 61.8(4) . . . . ?
C3A C4A C5A C1A 0.0 . . . . ?
Mo1 C4A C5A C1A -61.4(4) . . . . ?
C3A C4A C5A Mo1 61.4(4) . . . . ?
C2A C1A C5A C4A 0.0 . . . . ?
Mo1 C1A C5A C4A 63.4(4) . . . . ?
C2A C1A C5A Mo1 -63.4(4) . . . . ?
C5B C1B C2B C3B 0.0 . . . . ?
Mo1 C1B C2B C3B -64.3(4) . . . . ?
C5B C1B C2B Mo1 64.3(4) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
Mo1 C2B C3B C4B -67.2(5) . . . . ?
C1B C2B C3B Mo1 67.2(5) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
Mo1 C3B C4B C5B -66.5(4) . . . . ?
C2B C3B C4B Mo1 66.5(4) . . . . ?
C3B C4B C5B C1B 0.0 . . . . ?
Mo1 C4B C5B C1B -63.2(5) . . . . ?
C3B C4B C5B Mo1 63.2(5) . . . . ?
C2B C1B C5B C4B 0.0 . . . . ?
Mo1 C1B C5B C4B 61.9(4) . . . . ?
C2B C1B C5B Mo1 -61.9(4) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
Mo1 C11A C12A C13A -65.0(4) . . . . ?
C15A C11A C12A Mo1 65.0(4) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
Mo1 C12A C13A C14A -63.7(4) . . . . ?
C11A C12A C13A Mo1 63.7(4) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
Mo1 C13A C14A C15A -61.3(5) . . . . ?
C12A C13A C14A Mo1 61.3(5) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
Mo1 C14A C15A C11A -61.2(4) . . . . ?
C13A C14A C15A Mo1 61.2(4) . . . . ?
C12A C11A C15A C14A 0.0 . . . . ?
Mo1 C11A C15A C14A 63.4(4) . . . . ?
C12A C11A C15A Mo1 -63.4(4) . . . . ?
C15B C11B C12B C13B 0.0 . . . . ?
Mo1 C11B C12B C13B -66.9(5) . . . . ?
C15B C11B C12B Mo1 66.9(5) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
Mo1 C12B C13B C14B -65.8(5) . . . . ?
C11B C12B C13B Mo1 65.8(5) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
Mo1 C13B C14B C15B -63.0(4) . . . . ?
C12B C13B C14B Mo1 63.0(4) . . . . ?
C12B C11B C15B C14B 0.0 . . . . ?
Mo1 C11B C15B C14B 64.6(4) . . . . ?
C12B C11B C15B Mo1 -64.6(4) . . . . ?
C13B C14B C15B C11B 0.0 . . . . ?
Mo1 C14B C15B C11B -62.3(5) . . . . ?
C13B C14B C15B Mo1 62.3(5) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_compound4
_database_code_depnum_ccdc_archive 'CCDC 2333121'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 15 octobre 2021                                          #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H12 O2 S4 Si2'
_chemical_formula_sum            'C10 H12 O2 S4 Si2'
_chemical_formula_weight         348.62
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.9743(10)
_cell_length_b                   8.8737(11)
_cell_length_c                   12.5077(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.939(6)
_cell_angle_gamma                90
_cell_volume                     771.20(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5459
_cell_measurement_theta_min      2.8180
_cell_measurement_theta_max      27.4491
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0239679
_diffrn_orient_matrix_UB_21      0.1352538
_diffrn_orient_matrix_UB_31      -0.0429450
_diffrn_orient_matrix_UB_12      -0.0850755
_diffrn_orient_matrix_UB_22      -0.0356339
_diffrn_orient_matrix_UB_32      -0.0647465
_diffrn_orient_matrix_UB_13      -0.0518637
_diffrn_orient_matrix_UB_23      0.0168537
_diffrn_orient_matrix_UB_33      0.0588722


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             360
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.955

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX3 2016.9-0        #
# Number of scans            :        3                                        #
# Total number of frames     :      297                                        #
# Total length of scans      :   297.00 (deg.)                                 #
# Rotation speed             :    20.00 sec./deg.                              #
# Total exposition time      :      1 h  39.0 min.                             #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Phi     20.0  1.00    34.0   208  208.0    1.9  272.7  196.0   23.0 150.0 #
#  2 Omega   20.0  1.00    34.0    89   89.0    1.9  269.7   76.2   29.7 150.0 #
#  3 Fast     1.0  1.00    34.0   180  180.0    0.0  360.0    0.0   54.7 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0369
_diffrn_reflns_av_r_equivalents  0.0405
_diffrn_reflns_number            8227
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.818
_diffrn_reflns_theta_max         27.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             1772
_reflns_number_gt                1537
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.

;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0355P)²+0.0892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1772
_refine_ls_number_parameters     84
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.159

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
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_
_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
O1 O 0.66285(16) 0.71632(14) 0.66622(10) 0.0290(3) Uani 1 1 d . . . . .
C2 C 0.5088(2) 0.66853(18) 0.62967(12) 0.0204(3) Uani 1 1 d . . . . .
C3 C 0.1757(2) 0.62268(17) 0.51585(12) 0.0170(3) Uani 1 1 d . . . . .
C4 C 0.1939(2) 0.50534(16) 0.58512(12) 0.0165(3) Uani 1 1 d . . . . .
C5 C -0.0841(2) 0.3476(2) 0.72425(12) 0.0257(4) Uani 1 1 d . . . . .
H5A H -0.178492 0.266167 0.726467 0.039 Uiso 1 1 calc R U . . .
H5B H -0.147641 0.444727 0.733309 0.039 Uiso 1 1 calc R U . . .
H5C H 0.018148 0.333647 0.782227 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1443(2) 0.16443(17) 0.56960(13) 0.0224(3) Uani 1 1 d . . . . .
H6A H 0.255295 0.152708 0.622566 0.034 Uiso 1 1 calc R U . . .
H6B H 0.188150 0.164442 0.497236 0.034 Uiso 1 1 calc R U . . .
H6C H 0.054593 0.080695 0.576473 0.034 Uiso 1 1 calc R U . . .
S1 S 0.40072(6) 0.50251(4) 0.67475(3) 0.02133(12) Uani 1 1 d . . . . .
S2 S 0.36109(6) 0.75636(4) 0.52582(3) 0.02104(12) Uani 1 1 d . . . . .
Si1 Si 0.02151(6) 0.34457(4) 0.59326(3) 0.01545(12) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
O1 C2 1.2079(19) . ?
C2 S1 1.7690(16) . ?
C2 S2 1.7678(16) . ?
C3 C4 1.354(2) . ?
C3 S2 1.7512(15) . ?
C3 Si1 1.8750(16) 3_566 ?
C4 S1 1.7493(15) . ?
C4 Si1 1.8740(15) . ?
C5 Si1 1.8532(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 Si1 1.8493(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 C2 S1 124.14(13) . . ?
O1 C2 S2 124.50(13) . . ?
S1 C2 S2 111.36(8) . . ?
C4 C3 S2 116.60(12) . . ?
C4 C3 Si1 127.41(11) . 3_566 ?
S2 C3 Si1 115.96(8) . 3_566 ?
C3 C4 S1 116.61(11) . . ?
C3 C4 Si1 126.53(12) . . ?
S1 C4 Si1 116.86(8) . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 S1 C2 97.71(7) . . ?
C3 S2 C2 97.67(7) . . ?
C6 Si1 C5 112.26(7) . . ?
C6 Si1 C4 109.95(7) . . ?
C5 Si1 C4 110.02(7) . . ?
C6 Si1 C3 109.78(7) . 3_566 ?
C5 Si1 C3 108.59(7) . 3_566 ?
C4 Si1 C3 106.04(7) . 3_566 ?

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
S2 C3 C4 S1 -0.34(16) . . . . ?
Si1 C3 C4 S1 177.32(8) 3_566 . . . ?
S2 C3 C4 Si1 -179.44(8) . . . . ?
Si1 C3 C4 Si1 -1.8(2) 3_566 . . . ?
C3 C4 S1 C2 -1.18(13) . . . . ?
Si1 C4 S1 C2 178.01(8) . . . . ?
O1 C2 S1 C4 -178.58(14) . . . . ?
S2 C2 S1 C4 2.19(9) . . . . ?
C4 C3 S2 C2 1.68(13) . . . . ?
Si1 C3 S2 C2 -176.26(8) 3_566 . . . ?
O1 C2 S2 C3 178.44(14) . . . . ?
S1 C2 S2 C3 -2.34(9) . . . . ?
C3 C4 Si1 C6 120.08(14) . . . . ?
S1 C4 Si1 C6 -59.01(10) . . . . ?
C3 C4 Si1 C5 -115.78(14) . . . . ?
S1 C4 Si1 C5 65.13(10) . . . . ?
C3 C4 Si1 C3 1.46(17) . . . 3_566 ?
S1 C4 Si1 C3 -177.63(8) . . . 3_566 ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_Cp2MoS2CO
_database_code_depnum_ccdc_archive 'CCDC 2333125'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 14 juin 2022                                             #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C11 H10 Mo O S2'
_chemical_formula_sum            'C11 H10 Mo O S2'
_chemical_formula_weight         318.25
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration ad

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.0971(13)
_cell_length_b                   10.8907(12)
_cell_length_c                   16.869(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.634(4)
_cell_angle_gamma                90
_cell_volume                     2168.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9122
_cell_measurement_theta_min      2.5446
_cell_measurement_theta_max      27.4878
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0116187
_diffrn_orient_matrix_UB_21      -0.0553545
_diffrn_orient_matrix_UB_31      0.0630682
_diffrn_orient_matrix_UB_12      0.0866581
_diffrn_orient_matrix_UB_22      -0.0288718
_diffrn_orient_matrix_UB_32      -0.0093761
_diffrn_orient_matrix_UB_13      0.0160096
_diffrn_orient_matrix_UB_23      0.0321382
_diffrn_orient_matrix_UB_33      0.0490051


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       stick
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.949
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1264
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.911

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2021.10-0       #
# Number of scans            :        3                                        #
# Total number of frames [*] :      194                                        #
# Total length of scans  [*] :   194.00 (deg.)                                 #
# Rotation speed         [*] :    12.00 sec./deg.                              #
# Total exposition time  [*] :         38.8 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Omega   12.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  3 Omega   12.0  1.00    34.0    97   97.0    0.1    2.7   72.0  -44.5 150.0 #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0456
_diffrn_reflns_av_r_equivalents  0.0331
_diffrn_reflns_number            8162
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_reflns_number_total             4096
_reflns_number_gt                4051
_reflns_threshold_expression     >2sigma(I)
_reflns_Friedel_coverage         0.656
_reflns_Friedel_fraction_max     0.653
_reflns_Friedel_fraction_full    0.688

_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.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2021)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1347P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4096
_refine_ls_number_parameters     271
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1544
_refine_ls_wR_factor_gt          0.1540
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.603
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 
;
Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.09(8)

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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'
O O 0.0106 0.0060 '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'

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 0.26960(6) 0.49240(8) 0.67520(5) 0.0157(2) Uani 1 1 d . . . . .
S1 S 0.40870(18) 0.3246(2) 0.69813(16) 0.0219(5) Uani 1 1 d . . . . .
S2 S 0.4011(2) 0.5175(2) 0.5841(2) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.1746(9) 0.3852(12) 0.5629(8) 0.035(2) Uani 1 1 d . . . . .
H1 H 0.215073 0.354060 0.524940 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1253(9) 0.5058(10) 0.5613(9) 0.034(3) Uani 1 1 d . . . . .
H2 H 0.125538 0.568556 0.522207 0.040 Uiso 1 1 calc R U . . .
C3 C 0.0770(9) 0.5112(10) 0.6294(9) 0.031(3) Uani 1 1 d . . . . .
H3 H 0.038325 0.580156 0.644681 0.037 Uiso 1 1 calc R U . . .
C4 C 0.0945(8) 0.3977(11) 0.6723(8) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.070669 0.378255 0.720883 0.040 Uiso 1 1 calc R U . . .
C5 C 0.1527(8) 0.3212(10) 0.6302(9) 0.037(3) Uani 1 1 d . . . . .
H5 H 0.174245 0.238874 0.644455 0.044 Uiso 1 1 calc R U . . .
C6 C 0.3125(11) 0.5328(9) 0.8118(7) 0.029(2) Uani 1 1 d . . . . .
H6 H 0.314307 0.467539 0.849459 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4037(8) 0.5768(10) 0.7802(7) 0.028(2) Uani 1 1 d . . . . .
H7 H 0.478833 0.545537 0.793100 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3658(9) 0.6744(10) 0.7267(7) 0.032(2) Uani 1 1 d . . . . .
H8 H 0.411067 0.720911 0.698260 0.038 Uiso 1 1 calc R U . . .
C9 C 0.2500(9) 0.6915(10) 0.7225(8) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.202079 0.749831 0.689898 0.042 Uiso 1 1 calc R U . . .
C10 C 0.2182(9) 0.6052(11) 0.7761(8) 0.033(2) Uani 1 1 d . . . . .
H10 H 0.144427 0.597228 0.786454 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4711(7) 0.3801(10) 0.6201(6) 0.0245(19) Uani 1 1 d . . . . .
O12 O 0.5440(6) 0.3282(8) 0.5940(6) 0.0368(18) Uani 1 1 d . . . . .
Mo2 Mo 0.76688(6) 0.46392(7) 0.41340(5) 0.0162(2) Uani 1 1 d . . . . .
S11 S 0.9248(2) 0.5193(3) 0.3501(2) 0.0253(6) Uani 1 1 d . . . . .
S12 S 0.6997(2) 0.4700(2) 0.26522(16) 0.0222(5) Uani 1 1 d . . . . .
C21 C 0.7034(10) 0.2647(11) 0.4001(9) 0.043(3) Uani 1 1 d . . . . .
H21 H 0.635450 0.242946 0.362694 0.051 Uiso 1 1 calc R U . . .
C22 C 0.7170(17) 0.2994(13) 0.4827(12) 0.066(5) Uani 1 1 d . . . . .
H22 H 0.657524 0.307263 0.511044 0.079 Uiso 1 1 calc R U . . .
C23 C 0.8315(16) 0.3201(10) 0.5157(8) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.863266 0.343921 0.570059 0.065 Uiso 1 1 calc R U . . .
C24 C 0.8880(12) 0.3009(11) 0.4584(10) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.967865 0.307245 0.465673 0.055 Uiso 1 1 calc R U . . .
C25 C 0.8145(10) 0.2700(9) 0.3861(7) 0.034(2) Uani 1 1 d . . . . .
H25 H 0.835080 0.254994 0.335771 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8050(9) 0.6227(10) 0.5023(7) 0.035(3) Uani 1 1 d . . . . .
H26 H 0.878535 0.627676 0.536421 0.043 Uiso 1 1 calc R U . . .
C27 C 0.7683(9) 0.6778(8) 0.4244(7) 0.027(2) Uani 1 1 d . . . . .
H27 H 0.813123 0.727330 0.397218 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6532(8) 0.6457(10) 0.3945(6) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.606858 0.671124 0.344227 0.030 Uiso 1 1 calc R U . . .
C29 C 0.6200(10) 0.5709(11) 0.4513(9) 0.036(3) Uani 1 1 d . . . . .
H29 H 0.547785 0.533444 0.445685 0.043 Uiso 1 1 calc R U . . .
C30 C 0.7112(14) 0.5594(11) 0.5190(7) 0.041(3) Uani 1 1 d . . . . .
H30 H 0.709681 0.516236 0.567707 0.050 Uiso 1 1 calc R U . . .
C31 C 0.8356(8) 0.5119(9) 0.2522(7) 0.022(2) Uani 1 1 d . . . . .
O32 O 0.8590(8) 0.5336(8) 0.1877(6) 0.036(2) Uani 1 1 d . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
Mo1 C6 2.291(12) . ?
Mo1 C10 2.292(11) . ?
Mo1 C3 2.298(11) . ?
Mo1 C2 2.301(12) . ?
Mo1 C1 2.306(11) . ?
Mo1 C7 2.315(10) . ?
Mo1 C9 2.340(11) . ?
Mo1 C4 2.347(9) . ?
Mo1 C5 2.363(10) . ?
Mo1 C8 2.366(10) . ?
Mo1 S2 2.456(3) . ?
Mo1 S1 2.457(2) . ?
S1 C11 1.762(10) . ?
S2 C11 1.761(10) . ?
C1 C5 1.406(19) . ?
C1 C2 1.441(16) . ?
C1 H1 0.9500 . ?
C2 C3 1.399(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(18) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.409(16) . ?
C6 C7 1.410(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.399(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(18) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 O12 1.208(12) . ?
Mo2 C25 2.263(9) . ?
Mo2 C26 2.269(11) . ?
Mo2 C30 2.288(12) . ?
Mo2 C22 2.292(13) . ?
Mo2 C21 2.296(11) . ?
Mo2 C24 2.321(12) . ?
Mo2 C29 2.328(11) . ?
Mo2 C23 2.335(12) . ?
Mo2 C27 2.337(8) . ?
Mo2 C28 2.392(10) . ?
Mo2 S12 2.454(3) . ?
Mo2 S11 2.458(3) . ?
S11 C31 1.766(12) . ?
S12 C31 1.765(10) . ?
C21 C25 1.415(16) . ?
C21 C22 1.42(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.39(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.32(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.38(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.41(2) . ?
C26 C27 1.425(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.418(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.383(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(19) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 O32 1.207(14) . ?

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
C6 Mo1 C10 35.8(4) . . ?
C6 Mo1 C3 108.1(5) . . ?
C10 Mo1 C3 77.4(4) . . ?
C6 Mo1 C2 142.3(5) . . ?
C10 Mo1 C2 107.9(4) . . ?
C3 Mo1 C2 35.4(5) . . ?
C6 Mo1 C1 152.3(5) . . ?
C10 Mo1 C1 135.5(4) . . ?
C3 Mo1 C1 58.8(4) . . ?
C2 Mo1 C1 36.5(4) . . ?
C6 Mo1 C7 35.6(4) . . ?
C10 Mo1 C7 58.5(4) . . ?
C3 Mo1 C7 135.3(4) . . ?
C2 Mo1 C7 153.0(4) . . ?
C1 Mo1 C7 165.8(4) . . ?
C6 Mo1 C9 59.8(4) . . ?
C10 Mo1 C9 35.6(4) . . ?
C3 Mo1 C9 82.0(4) . . ?
C2 Mo1 C9 96.4(4) . . ?
C1 Mo1 C9 132.8(4) . . ?
C7 Mo1 C9 58.5(4) . . ?
C6 Mo1 C4 96.3(5) . . ?
C10 Mo1 C4 82.0(4) . . ?
C3 Mo1 C4 35.7(4) . . ?
C2 Mo1 C4 59.6(4) . . ?
C1 Mo1 C4 58.3(5) . . ?
C7 Mo1 C4 132.0(4) . . ?
C9 Mo1 C4 104.8(4) . . ?
C6 Mo1 C5 117.5(5) . . ?
C10 Mo1 C5 114.9(4) . . ?
C3 Mo1 C5 58.0(4) . . ?
C2 Mo1 C5 59.4(4) . . ?
C1 Mo1 C5 35.0(5) . . ?
C7 Mo1 C5 146.0(4) . . ?
C9 Mo1 C5 137.9(4) . . ?
C4 Mo1 C5 34.1(4) . . ?
C6 Mo1 C8 59.0(4) . . ?
C10 Mo1 C8 58.0(4) . . ?
C3 Mo1 C8 115.5(4) . . ?
C2 Mo1 C8 118.4(4) . . ?
C1 Mo1 C8 147.4(5) . . ?
C7 Mo1 C8 34.9(4) . . ?
C9 Mo1 C8 34.6(4) . . ?
C4 Mo1 C8 138.1(4) . . ?
C5 Mo1 C8 172.3(4) . . ?
C6 Mo1 S2 124.9(3) . . ?
C10 Mo1 S2 136.3(3) . . ?
C3 Mo1 S2 121.8(4) . . ?
C2 Mo1 S2 87.0(3) . . ?
C1 Mo1 S2 79.5(3) . . ?
C7 Mo1 S2 89.6(3) . . ?
C9 Mo1 S2 103.8(3) . . ?
C4 Mo1 S2 137.8(3) . . ?
C5 Mo1 S2 108.1(4) . . ?
C8 Mo1 S2 78.6(3) . . ?
C6 Mo1 S1 89.3(3) . . ?
C10 Mo1 S1 124.7(3) . . ?
C3 Mo1 S1 136.7(3) . . ?
C2 Mo1 S1 123.2(3) . . ?
C1 Mo1 S1 87.3(3) . . ?
C7 Mo1 S1 80.4(3) . . ?
C9 Mo1 S1 138.8(3) . . ?
C4 Mo1 S1 105.1(3) . . ?
C5 Mo1 S1 78.8(3) . . ?
C8 Mo1 S1 107.5(3) . . ?
S2 Mo1 S1 70.51(9) . . ?
C11 S1 Mo1 91.0(3) . . ?
C11 S2 Mo1 91.1(3) . . ?
C5 C1 C2 108.5(11) . . ?
C5 C1 Mo1 74.7(7) . . ?
C2 C1 Mo1 71.6(7) . . ?
C5 C1 H1 125.8 . . ?
C2 C1 H1 125.8 . . ?
Mo1 C1 H1 119.8 . . ?
C3 C2 C1 105.5(11) . . ?
C3 C2 Mo1 72.2(7) . . ?
C1 C2 Mo1 72.0(7) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
Mo1 C2 H2 120.6 . . ?
C2 C3 C4 109.8(10) . . ?
C2 C3 Mo1 72.4(6) . . ?
C4 C3 Mo1 74.0(6) . . ?
C2 C3 H3 125.1 . . ?
C4 C3 H3 125.1 . . ?
Mo1 C3 H3 120.2 . . ?
C5 C4 C3 107.3(12) . . ?
C5 C4 Mo1 73.6(6) . . ?
C3 C4 Mo1 70.3(6) . . ?
C5 C4 H4 126.4 . . ?
C3 C4 H4 126.4 . . ?
Mo1 C4 H4 121.5 . . ?
C4 C5 C1 108.9(10) . . ?
C4 C5 Mo1 72.3(6) . . ?
C1 C5 Mo1 70.3(6) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
Mo1 C5 H5 123.5 . . ?
C10 C6 C7 106.0(10) . . ?
C10 C6 Mo1 72.1(7) . . ?
C7 C6 Mo1 73.1(7) . . ?
C10 C6 H6 127.0 . . ?
C7 C6 H6 127.0 . . ?
Mo1 C6 H6 119.7 . . ?
C8 C7 C6 109.1(9) . . ?
C8 C7 Mo1 74.5(6) . . ?
C6 C7 Mo1 71.2(6) . . ?
C8 C7 H7 125.4 . . ?
C6 C7 H7 125.4 . . ?
Mo1 C7 H7 120.5 . . ?
C9 C8 C7 108.5(10) . . ?
C9 C8 Mo1 71.7(6) . . ?
C7 C8 Mo1 70.6(6) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Mo1 C8 H8 123.5 . . ?
C8 C9 C10 106.7(10) . . ?
C8 C9 Mo1 73.7(6) . . ?
C10 C9 Mo1 70.4(6) . . ?
C8 C9 H9 126.6 . . ?
C10 C9 H9 126.6 . . ?
Mo1 C9 H9 121.1 . . ?
C6 C10 C9 109.7(9) . . ?
C6 C10 Mo1 72.0(7) . . ?
C9 C10 Mo1 74.1(7) . . ?
C6 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
Mo1 C10 H10 120.4 . . ?
O12 C11 S2 127.3(9) . . ?
O12 C11 S1 125.3(9) . . ?
S2 C11 S1 107.2(5) . . ?
C25 Mo2 C26 145.3(4) . . ?
C25 Mo2 C30 135.6(4) . . ?
C26 Mo2 C30 36.0(5) . . ?
C25 Mo2 C22 58.8(5) . . ?
C26 Mo2 C22 107.2(6) . . ?
C30 Mo2 C22 78.6(5) . . ?
C25 Mo2 C21 36.2(4) . . ?
C26 Mo2 C21 143.1(5) . . ?
C30 Mo2 C21 110.9(5) . . ?
C22 Mo2 C21 36.0(6) . . ?
C25 Mo2 C24 35.1(5) . . ?
C26 Mo2 C24 110.1(5) . . ?
C30 Mo2 C24 111.4(5) . . ?
C22 Mo2 C24 56.8(6) . . ?
C21 Mo2 C24 58.9(5) . . ?
C25 Mo2 C29 140.0(4) . . ?
C26 Mo2 C29 59.6(4) . . ?
C30 Mo2 C29 35.5(5) . . ?
C22 Mo2 C29 87.1(5) . . ?
C21 Mo2 C29 103.9(4) . . ?
C24 Mo2 C29 139.3(6) . . ?
C25 Mo2 C23 57.7(5) . . ?
C26 Mo2 C23 92.1(5) . . ?
C30 Mo2 C23 80.6(5) . . ?
C22 Mo2 C23 35.0(6) . . ?
C21 Mo2 C23 59.3(5) . . ?
C24 Mo2 C23 32.8(6) . . ?
C29 Mo2 C23 106.5(6) . . ?
C25 Mo2 C27 161.6(4) . . ?
C26 Mo2 C27 36.0(4) . . ?
C30 Mo2 C27 58.9(4) . . ?
C22 Mo2 C27 137.5(5) . . ?
C21 Mo2 C27 161.2(4) . . ?
C24 Mo2 C27 138.0(4) . . ?
C29 Mo2 C27 58.2(4) . . ?
C23 Mo2 C27 127.9(4) . . ?
C25 Mo2 C28 155.5(4) . . ?
C26 Mo2 C28 59.0(4) . . ?
C30 Mo2 C28 57.9(4) . . ?
C22 Mo2 C28 120.5(5) . . ?
C21 Mo2 C28 126.8(4) . . ?
C24 Mo2 C28 168.5(5) . . ?
C29 Mo2 C28 34.0(4) . . ?
C23 Mo2 C28 138.0(5) . . ?
C27 Mo2 C28 34.9(4) . . ?
C25 Mo2 S12 82.0(3) . . ?
C26 Mo2 S12 128.8(3) . . ?
C30 Mo2 S12 133.8(3) . . ?
C22 Mo2 S12 118.4(6) . . ?
C21 Mo2 S12 84.1(4) . . ?
C24 Mo2 S12 113.5(4) . . ?
C29 Mo2 S12 99.4(4) . . ?
C23 Mo2 S12 138.9(3) . . ?
C27 Mo2 S12 92.8(3) . . ?
C28 Mo2 S12 77.9(3) . . ?
C25 Mo2 S11 83.3(3) . . ?
C26 Mo2 S11 92.0(3) . . ?
C30 Mo2 S11 128.0(4) . . ?
C22 Mo2 S11 136.9(4) . . ?
C21 Mo2 S11 117.7(4) . . ?
C24 Mo2 S11 80.5(4) . . ?
C29 Mo2 S11 135.1(3) . . ?
C23 Mo2 S11 108.6(5) . . ?
C27 Mo2 S11 78.3(3) . . ?
C28 Mo2 S11 102.6(3) . . ?
S12 Mo2 S11 70.53(9) . . ?
C31 S11 Mo2 91.2(3) . . ?
C31 S12 Mo2 91.4(4) . . ?
C25 C21 C22 104.0(12) . . ?
C25 C21 Mo2 70.6(6) . . ?
C22 C21 Mo2 71.8(8) . . ?
C25 C21 H21 128.0 . . ?
C22 C21 H21 128.0 . . ?
Mo2 C21 H21 121.5 . . ?
C23 C22 C21 109.0(12) . . ?
C23 C22 Mo2 74.2(8) . . ?
C21 C22 Mo2 72.1(7) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
Mo2 C22 H22 119.9 . . ?
C24 C23 C22 108.2(13) . . ?
C24 C23 Mo2 73.0(8) . . ?
C22 C23 Mo2 70.8(7) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
Mo2 C23 H23 122.0 . . ?
C23 C24 C25 110.4(13) . . ?
C23 C24 Mo2 74.1(8) . . ?
C25 C24 Mo2 70.1(6) . . ?
C23 C24 H24 124.8 . . ?
C25 C24 H24 124.8 . . ?
Mo2 C24 H24 122.5 . . ?
C24 C25 C21 108.3(12) . . ?
C24 C25 Mo2 74.8(7) . . ?
C21 C25 Mo2 73.2(6) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Mo2 C25 H25 118.1 . . ?
C30 C26 C27 106.8(9) . . ?
C30 C26 Mo2 72.7(7) . . ?
C27 C26 Mo2 74.6(6) . . ?
C30 C26 H26 126.6 . . ?
C27 C26 H26 126.6 . . ?
Mo2 C26 H26 118.2 . . ?
C28 C27 C26 107.9(10) . . ?
C28 C27 Mo2 74.7(6) . . ?
C26 C27 Mo2 69.4(5) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Mo2 C27 H27 121.5 . . ?
C29 C28 C27 108.1(10) . . ?
C29 C28 Mo2 70.5(6) . . ?
C27 C28 Mo2 70.4(5) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
Mo2 C28 H28 124.8 . . ?
C28 C29 C30 108.6(11) . . ?
C28 C29 Mo2 75.5(6) . . ?
C30 C29 Mo2 70.7(6) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 H29 125.7 . . ?
Mo2 C29 H29 119.9 . . ?
C26 C30 C29 108.5(11) . . ?
C26 C30 Mo2 71.3(7) . . ?
C29 C30 Mo2 73.8(7) . . ?
C26 C30 H30 125.8 . . ?
C29 C30 H30 125.8 . . ?
Mo2 C30 H30 120.9 . . ?
O32 C31 S12 124.8(9) . . ?
O32 C31 S11 128.2(8) . . ?
S12 C31 S11 106.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.2(13) . . . . ?
Mo1 C1 C2 C3 -64.9(8) . . . . ?
C5 C1 C2 Mo1 66.1(8) . . . . ?
C1 C2 C3 C4 -0.3(13) . . . . ?
Mo1 C2 C3 C4 -65.1(8) . . . . ?
C1 C2 C3 Mo1 64.8(8) . . . . ?
C2 C3 C4 C5 -0.7(13) . . . . ?
Mo1 C3 C4 C5 -64.8(7) . . . . ?
C2 C3 C4 Mo1 64.1(8) . . . . ?
C3 C4 C5 C1 1.5(12) . . . . ?
Mo1 C4 C5 C1 -61.1(7) . . . . ?
C3 C4 C5 Mo1 62.6(7) . . . . ?
C2 C1 C5 C4 -1.7(12) . . . . ?
Mo1 C1 C5 C4 62.4(8) . . . . ?
C2 C1 C5 Mo1 -64.1(8) . . . . ?
C10 C6 C7 C8 0.3(13) . . . . ?
Mo1 C6 C7 C8 65.4(8) . . . . ?
C10 C6 C7 Mo1 -65.1(8) . . . . ?
C6 C7 C8 C9 -1.2(13) . . . . ?
Mo1 C7 C8 C9 62.1(8) . . . . ?
C6 C7 C8 Mo1 -63.3(8) . . . . ?
C7 C8 C9 C10 1.7(13) . . . . ?
Mo1 C8 C9 C10 63.0(8) . . . . ?
C7 C8 C9 Mo1 -61.4(8) . . . . ?
C7 C6 C10 C9 0.8(13) . . . . ?
Mo1 C6 C10 C9 -65.0(8) . . . . ?
C7 C6 C10 Mo1 65.8(8) . . . . ?
C8 C9 C10 C6 -1.5(13) . . . . ?
Mo1 C9 C10 C6 63.7(8) . . . . ?
C8 C9 C10 Mo1 -65.3(8) . . . . ?
Mo1 S2 C11 O12 172.6(10) . . . . ?
Mo1 S2 C11 S1 -3.5(5) . . . . ?
Mo1 S1 C11 O12 -172.7(9) . . . . ?
Mo1 S1 C11 S2 3.5(5) . . . . ?
C25 C21 C22 C23 -1.8(13) . . . . ?
Mo2 C21 C22 C23 -65.5(9) . . . . ?
C25 C21 C22 Mo2 63.8(8) . . . . ?
C21 C22 C23 C24 0.3(14) . . . . ?
Mo2 C22 C23 C24 -63.9(9) . . . . ?
C21 C22 C23 Mo2 64.2(9) . . . . ?
C22 C23 C24 C25 1.3(14) . . . . ?
Mo2 C23 C24 C25 -61.1(8) . . . . ?
C22 C23 C24 Mo2 62.5(9) . . . . ?
C23 C24 C25 C21 -2.5(14) . . . . ?
Mo2 C24 C25 C21 -66.1(8) . . . . ?
C23 C24 C25 Mo2 63.6(9) . . . . ?
C22 C21 C25 C24 2.5(13) . . . . ?
Mo2 C21 C25 C24 67.1(8) . . . . ?
C22 C21 C25 Mo2 -64.6(8) . . . . ?
C30 C26 C27 C28 -0.8(12) . . . . ?
Mo2 C26 C27 C28 65.3(7) . . . . ?
C30 C26 C27 Mo2 -66.1(8) . . . . ?
C26 C27 C28 C29 -1.2(12) . . . . ?
Mo2 C27 C28 C29 60.7(8) . . . . ?
C26 C27 C28 Mo2 -61.9(7) . . . . ?
C27 C28 C29 C30 2.7(13) . . . . ?
Mo2 C28 C29 C30 63.4(8) . . . . ?
C27 C28 C29 Mo2 -60.7(7) . . . . ?
C27 C26 C30 C29 2.4(12) . . . . ?
Mo2 C26 C30 C29 -64.9(8) . . . . ?
C27 C26 C30 Mo2 67.4(7) . . . . ?
C28 C29 C30 C26 -3.2(13) . . . . ?
Mo2 C29 C30 C26 63.3(8) . . . . ?
C28 C29 C30 Mo2 -66.5(8) . . . . ?
Mo2 S12 C31 O32 -177.8(9) . . . . ?
Mo2 S12 C31 S11 0.6(4) . . . . ?
Mo2 S11 C31 O32 177.7(10) . . . . ?
Mo2 S11 C31 S12 -0.6(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


####################################################################### 
# 
# 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_MoSi2
_database_code_depnum_ccdc_archive 'CCDC 2333126'
loop_
_audit_author_name
_audit_author_address
'Thierry Roisnel'
;Institut des sciences chimiques de Rennes
France
;
_audit_update_record             
;
2024-02-15 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;

#------------------------------------------------------------------------------#
# Date of experiment: 10 mai 2023                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H22 Mo O S4 Si2'
_chemical_formula_sum            'C19 H22 Mo O S4 Si2'
_chemical_formula_weight         546.72
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                    SPACE GROUP AND UNIT CELL INFORMATION                     #
#------------------------------------------------------------------------------#

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.8373(13)
_cell_length_b                   15.1681(15)
_cell_length_c                   12.7361(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.610(4)
_cell_angle_gamma                90
_cell_volume                     2222.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.2218
_cell_measurement_theta_max      27.4748
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0853316
_diffrn_orient_matrix_UB_21      0.0149908
_diffrn_orient_matrix_UB_31      -0.0069815
_diffrn_orient_matrix_UB_12      0.0108803
_diffrn_orient_matrix_UB_22      0.0647433
_diffrn_orient_matrix_UB_32      0.0060337
_diffrn_orient_matrix_UB_13      -0.0112304
_diffrn_orient_matrix_UB_23      0.0092924
_diffrn_orient_matrix_UB_33      -0.0794595


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1112
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.947

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

# Software                   : BIS V6.2.15/2021-03-15 && APEX4 2022.10-0       #
# Number of scans            :        5                                        #
# Total length of scans  [*] :   291.00 (deg.)                                 #
# Total exposition time  [*] :           38 min.                               #
#                                                                              #
#  [*] fast scan not included                                                  #
#                                                                              #
#    Scan  Time(s) Width DX(mm) Frames Range 2Theta  Omega    Phi    Chi  T(K) #
#..............................................................................#
#                                                                              #
#  1 Fast     1.0  1.00    34.0   180  180.0    0.0    0.0    0.0   54.7 150.0 #
#  2 Fast@    1.0  1.00    34.0   180  180.0    0.0    0.0  180.0   54.7 150.0 #
#  3 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7    0.0  -44.5 150.0 #
#  4 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  144.0  -44.5 150.0 #
#  5 Omega    8.0  1.00    34.0    97   97.0    0.1    2.7  216.0  -44.5 150.0 #
#                                                                              #
#  @: attenuated beam                                                          #
#                                                                              #
#..............................................................................#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.00
_diffrn_source_voltage           50.00
_diffrn_source_power             50.0
_diffrn_reflns_av_uneti/neti     0.0302
_diffrn_reflns_av_r_equivalents  0.0371
_diffrn_reflns_number            22053
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.114
_diffrn_reflns_theta_max         27.522
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_reflns_number_total             5089
_reflns_number_gt                4454
_reflns_threshold_expression     >2sigma(I)

_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal class for the
calculation of statistics and refinement.
;

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_molecular_graphics    
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material  'CRYSCALC (T. Roisnel, local program, 2023)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+3.2299P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5089
_refine_ls_number_parameters     197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1224
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.580
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.122

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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_
_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 . . . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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
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_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_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) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job.res
#...............................................................................


