# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2072744'
loop_
_audit_author_name
_audit_author_address
'Hao Lei'
;Jinan University
China
;
_audit_update_record             
;
2021-03-24 deposited with the CCDC.	2021-07-23 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H20 Mo2 N2 O2 S6'
_chemical_formula_sum            'C10 H20 Mo2 N2 O2 S6'
_chemical_formula_weight         584.52
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   34.0378(9)
_cell_length_b                   6.9406(2)
_cell_length_c                   17.9645(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.222(3)
_cell_angle_gamma                90
_cell_volume                     4075.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7522
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7190
_cell_measurement_theta_min      3.1530
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.199
_exptl_absorpt_coefficient_mu    15.879
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10123
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.094
_diffrn_reflns_theta_min         5.086
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  88.00   0.50    0.50    --    0.00  38.00 -90.00   64
  2  ω    -88.00  17.00   0.50    0.50    --    0.00 -38.00  30.00  210
  3  ω    -71.00 -34.00   0.50    0.50    --    0.00 -38.00-180.00   74
  4  ω     72.00 182.00   0.50    0.92    --   95.20  15.00  90.00  220
  5  ω     83.00 183.00   0.50    0.92    --   95.20  15.00   0.00  200
  6  ω     19.00 106.00   0.50    0.92    --   95.20 -61.00 120.00  174
  7  ω    147.00 179.00   0.50    0.92    --   95.20  30.00  30.00   64
  8  ω     92.00 122.00   0.50    0.92    --   95.20  30.00  30.00   60
  9  ω      6.00  88.00   0.50    0.92    --   95.20 -45.00 120.00  164
 10  ω      6.00 105.00   0.50    0.92    --   95.20 -30.00-120.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0308501000
_diffrn_orient_matrix_UB_12      -0.0995627000
_diffrn_orient_matrix_UB_13      -0.0334605000
_diffrn_orient_matrix_UB_21      -0.0645367000
_diffrn_orient_matrix_UB_22      0.0939580000
_diffrn_orient_matrix_UB_23      -0.0331692000
_diffrn_orient_matrix_UB_31      0.0522078000
_diffrn_orient_matrix_UB_32      0.1748560000
_diffrn_orient_matrix_UB_33      -0.0011831000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3701
_reflns_number_total             3957
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.000080(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3957
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0667
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+74.8696P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1579
_refine_ls_wR_factor_ref         0.1597
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5A-C4A = C5-C4
 1.53 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C4A \\sim C5A \\sim C4 \\sim C5: within 3.8A with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N1, C4A, C5A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N1, C4, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=1-FVAR(1)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C4A(H4AA,H4AB), C6(H6A,H6B), C8(H8A,H8B)
6.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5A(H5AA,H5AB,H5AC), C5(H5A,H5B,H5C), C7(H7A,H7B,H7C),
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.40724(2) 0.73912(12) 0.80072(4) 0.0501(2) Uani 1 1 d . . . . .
Mo2 Mo 0.34304(2) 0.64898(12) 0.67628(4) 0.0512(2) Uani 1 1 d . . . . .
S1 S 0.39498(8) 0.4455(5) 0.73986(18) 0.0796(8) Uani 1 1 d . . . . .
S2 S 0.36754(11) 0.9421(6) 0.7128(2) 0.0986(11) Uani 1 1 d . . . . .
S3 S 0.47726(6) 0.6134(3) 0.84386(15) 0.0600(6) Uani 1 1 d . . . . .
S4 S 0.45520(8) 1.0113(4) 0.82454(18) 0.0770(8) Uani 1 1 d . . . . .
S5 S 0.33528(8) 0.4152(4) 0.57022(14) 0.0646(6) Uani 1 1 d . . . . .
S6 S 0.31698(8) 0.8176(4) 0.55164(14) 0.0634(6) Uani 1 1 d . . . . .
O1 O 0.3887(2) 0.7322(15) 0.8770(4) 0.089(3) Uani 1 1 d . . . . .
O2 O 0.30339(19) 0.6150(15) 0.7112(4) 0.089(3) Uani 1 1 d . . . . .
N1 N 0.5315(2) 0.8928(13) 0.8953(6) 0.080(3) Uani 1 1 d . U . . .
N2 N 0.3013(2) 0.5718(13) 0.4315(4) 0.0572(19) Uani 1 1 d . . . . .
C10 C 0.3150(2) 0.5965(14) 0.5066(5) 0.051(2) Uani 1 1 d . . . . .
C1 C 0.4937(3) 0.8456(15) 0.8600(6) 0.059(2) Uani 1 1 d . . . . .
C2 C 0.5641(3) 0.7460(16) 0.9233(7) 0.068(3) Uani 1 1 d . . . . .
H2A H 0.589852 0.797339 0.918705 0.082 Uiso 1 1 calc R . . . .
H2B H 0.557566 0.632831 0.890462 0.082 Uiso 1 1 calc R . . . .
C3 C 0.5691(4) 0.688(2) 1.0056(8) 0.093(4) Uani 1 1 d . . . . .
H3A H 0.544566 0.626340 1.009605 0.139 Uiso 1 1 calc GR . . . .
H3B H 0.574353 0.800301 1.038072 0.139 Uiso 1 1 calc GR . . . .
H3C H 0.591700 0.600209 1.021895 0.139 Uiso 1 1 calc GR . . . .
C4 C 0.5388(7) 1.098(3) 0.9371(14) 0.080(5) Uani 0.504(18) 1 d D U P A 1
H4A H 0.513302 1.163583 0.934962 0.095 Uiso 0.504(18) 1 calc R . P A 1
H4B H 0.555430 1.089304 0.990521 0.095 Uiso 0.504(18) 1 calc R . P A 1
C4A C 0.5472(8) 1.090(3) 0.8808(13) 0.077(5) Uani 0.496(18) 1 d D U P A 2
H4AA H 0.526658 1.160114 0.841749 0.093 Uiso 0.496(18) 1 calc R . P A 2
H4AB H 0.571831 1.079516 0.864102 0.093 Uiso 0.496(18) 1 calc R . P A 2
C5A C 0.5560(10) 1.191(4) 0.9591(13) 0.100(6) Uani 0.496(18) 1 d D U P A 2
H5AA H 0.570062 1.309573 0.957267 0.149 Uiso 0.496(18) 1 calc GR . P A 2
H5AB H 0.572800 1.108814 0.998394 0.149 Uiso 0.496(18) 1 calc GR . P A 2
H5AC H 0.530713 1.216346 0.970982 0.149 Uiso 0.496(18) 1 calc GR . P A 2
C5 C 0.5617(9) 1.194(4) 0.8852(16) 0.096(5) Uani 0.504(18) 1 d D U P A 1
H5A H 0.544884 1.192762 0.832524 0.145 Uiso 0.504(18) 1 calc GR . P A 1
H5B H 0.586599 1.125196 0.888874 0.145 Uiso 0.504(18) 1 calc GR . P A 1
H5C H 0.568002 1.325002 0.901646 0.145 Uiso 0.504(18) 1 calc GR . P A 1
C6 C 0.2984(3) 0.3804(18) 0.3943(6) 0.070(3) Uani 1 1 d . . . . .
H6A H 0.317602 0.293391 0.428203 0.085 Uiso 1 1 calc R . . . .
H6B H 0.306065 0.391804 0.346384 0.085 Uiso 1 1 calc R . . . .
C7 C 0.2562(4) 0.297(2) 0.3770(9) 0.113(5) Uani 1 1 d . . . . .
H7A H 0.255092 0.179392 0.348118 0.169 Uiso 1 1 calc GR . . . .
H7B H 0.236799 0.386996 0.347057 0.169 Uiso 1 1 calc GR . . . .
H7C H 0.249832 0.269902 0.424711 0.169 Uiso 1 1 calc GR . . . .
C8 C 0.2863(3) 0.7358(18) 0.3783(6) 0.073(3) Uani 1 1 d . . . . .
H8A H 0.275004 0.833923 0.404837 0.088 Uiso 1 1 calc R . . . .
H8B H 0.264619 0.691869 0.333988 0.088 Uiso 1 1 calc R . . . .
C9 C 0.3204(4) 0.821(2) 0.3508(8) 0.095(4) Uani 1 1 d . . . . .
H9A H 0.309191 0.901659 0.306671 0.143 Uiso 1 1 calc GR . . . .
H9B H 0.336006 0.718851 0.336579 0.143 Uiso 1 1 calc GR . . . .
H9C H 0.337944 0.895848 0.391703 0.143 Uiso 1 1 calc GR . . . .


_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 Mo2 2.7269(9) . ?
Mo1 S1 2.295(3) . ?
Mo1 S2 2.261(4) . ?
Mo1 S3 2.451(2) . ?
Mo1 S4 2.455(3) . ?
Mo1 O1 1.661(7) . ?
Mo2 S1 2.301(3) . ?
Mo2 S2 2.227(4) . ?
Mo2 S5 2.460(3) . ?
Mo2 S6 2.462(2) . ?
Mo2 O2 1.657(7) . ?
S3 C1 1.704(10) . ?
S4 C1 1.726(10) . ?
S5 C10 1.711(9) . ?
S6 C10 1.728(10) . ?
N1 C1 1.308(11) . ?
N1 C2 1.487(13) . ?
N1 C4 1.60(3) . ?
N1 C4A 1.52(3) . ?
N2 C10 1.309(11) . ?
N2 C6 1.478(14) . ?
N2 C8 1.482(13) . ?
C2 C3 1.495(17) . ?
C4 C5 1.524(10) . ?
C4A C5A 1.521(10) . ?
C6 C7 1.497(16) . ?
C8 C9 1.505(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Mo1 Mo2 53.72(7) . . ?
S1 Mo1 S3 82.30(9) . . ?
S1 Mo1 S4 142.18(12) . . ?
S2 Mo1 Mo2 52.02(10) . . ?
S2 Mo1 S1 103.11(12) . . ?
S2 Mo1 S3 141.37(12) . . ?
S2 Mo1 S4 83.16(11) . . ?
S3 Mo1 Mo2 131.55(7) . . ?
S3 Mo1 S4 71.25(8) . . ?
S4 Mo1 Mo2 131.38(7) . . ?
O1 Mo1 Mo2 105.5(3) . . ?
O1 Mo1 S1 107.9(4) . . ?
O1 Mo1 S2 107.7(3) . . ?
O1 Mo1 S3 106.7(3) . . ?
O1 Mo1 S4 105.4(3) . . ?
S1 Mo2 Mo1 53.50(8) . . ?
S1 Mo2 S5 83.16(10) . . ?
S1 Mo2 S6 140.78(11) . . ?
S2 Mo2 Mo1 53.15(10) . . ?
S2 Mo2 S1 103.98(12) . . ?
S2 Mo2 S5 141.38(12) . . ?
S2 Mo2 S6 81.03(12) . . ?
S5 Mo2 Mo1 132.40(7) . . ?
S5 Mo2 S6 71.08(9) . . ?
S6 Mo2 Mo1 129.73(7) . . ?
O2 Mo2 Mo1 105.8(2) . . ?
O2 Mo2 S1 108.6(3) . . ?
O2 Mo2 S2 107.2(4) . . ?
O2 Mo2 S5 106.1(3) . . ?
O2 Mo2 S6 106.7(3) . . ?
Mo1 S1 Mo2 72.78(10) . . ?
Mo2 S2 Mo1 74.84(14) . . ?
C1 S3 Mo1 87.8(3) . . ?
C1 S4 Mo1 87.2(3) . . ?
C10 S5 Mo2 88.2(3) . . ?
C10 S6 Mo2 87.8(3) . . ?
C1 N1 C2 122.2(9) . . ?
C1 N1 C4 117.0(12) . . ?
C1 N1 C4A 119.2(12) . . ?
C2 N1 C4 116.7(11) . . ?
C2 N1 C4A 114.3(12) . . ?
C10 N2 C6 122.9(8) . . ?
C10 N2 C8 121.6(9) . . ?
C6 N2 C8 115.5(8) . . ?
S5 C10 S6 112.6(5) . . ?
N2 C10 S5 123.6(8) . . ?
N2 C10 S6 123.7(7) . . ?
S3 C1 S4 112.9(5) . . ?
N1 C1 S3 123.4(8) . . ?
N1 C1 S4 123.7(8) . . ?
N1 C2 C3 112.8(10) . . ?
C5 C4 N1 98.1(19) . . ?
N1 C4A C5A 104(2) . . ?
N2 C6 C7 112.4(10) . . ?
N2 C8 C9 110.7(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.837
_oxdiff_exptl_absorpt_empirical_full_min 0.684
