# Supplementary Information (SI) 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_felix218
_database_code_depnum_ccdc_archive 'CCDC 2366199'
loop_
_audit_author_name
_audit_author_address
'Christian Nather'
;University of Kiel
Germany
;
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2021-08-16
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H9 Mo N3 O3 S3, C H3 O0.5 S0.5'
_chemical_formula_sum            'C19 H12 Mo N3 O3.50 S3.50'
_chemical_formula_weight         546.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H9N3S3MoO3
_chemical_oxdiff_usercomment     'KU Clausen  KR019'
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                   33.1665(2)
_cell_length_b                   10.32120(10)
_cell_length_c                   12.45270(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.4270(10)
_cell_angle_gamma                90
_cell_volume                     4020.09(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46113
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      79.7880
_cell_measurement_theta_min      2.8160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.014
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0079
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61942
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.032
_diffrn_reflns_theta_min         2.825
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00 -35.00   0.50    3.00    --  -47.79 -38.00  90.00   74
  2  ω    -68.00 -25.00   0.50    3.00    --  -47.79 -77.00  30.00   86
  3  ω    -67.00 -35.00   0.50    3.00    --  -47.79 -38.00   0.00   64
  4  ω   -117.00 -91.00   0.50    3.00    --  -47.79 -38.00   0.00   52
  5  ω    -66.00 -25.00   0.50    3.00    --  -47.79 -77.00-180.00   82
  6  ω    -80.00 -25.00   0.50    3.00    --  -47.79 -77.00-120.00  110
  7  ω    -62.00  24.00   0.50    3.00    --  -47.79  57.00-180.00  172
  8  ω    -68.00 -26.00   0.50    3.00    --  -47.79 -77.00 -60.00   84
  9  ω   -106.00 -81.00   0.50    3.00    --  -47.79 -77.00 120.00   50
 10  ω    -95.00 -69.00   0.50    3.00    --  -47.79 -77.00-180.00   52
 11  ω    -93.00 -37.00   0.50    3.00    --  -47.79 -38.00-180.00  112
 12  ω   -120.00 -40.00   0.50    3.00    --  -47.79 -38.00  60.00  160
 13  ω    -62.00 -26.00   0.50    3.00    --  -47.79 -77.00  90.00   72
 14  ω    -81.00 -25.00   0.50    3.00    --  -47.79 -77.00 -30.00  112
 15  ω   -117.00 -76.00   0.50    3.00    --  -47.79 -38.00  90.00   82
 16  ω    -55.00 -25.00   0.50    3.00    --  -47.79 -77.00 120.00   60
 17  ω     35.00  93.00   0.50    3.00    --   47.79-125.00  60.00  116
 18  ω     37.00  62.00   0.50    3.00    --   47.79  38.00   0.00   50
 19  ω     33.00  59.00   0.50    3.00    --   47.79  57.00 120.00   52
 20  ω     39.00 109.00   0.50    3.00    --   47.79  19.00-120.00  140
 21  ω     33.00  68.00   0.50    3.00    --   47.79  57.00-120.00   70
 22  ω     85.00 121.00   0.50    3.00    --   47.79  38.00   0.00   72
 23  ω     32.00  89.00   0.50    3.00    --   47.79-122.00 -28.00  114
 24  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00  30.00   52
 25  ω   -160.00-134.00   0.50    9.00    --  -91.75 -68.00-151.52   52
 26  ω    -97.00 -71.00   0.50    9.00    --  -91.75 -71.00  66.16   52
 27  ω   -155.00-129.00   0.50    9.00    --  -91.75 -71.00  66.16   52
 28  ω    -96.00 -70.00   0.50    9.00    --  -91.75 -77.00   0.00   52
 29  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00 150.00   52
 30  ω   -120.00 -69.00   0.50    9.00    --  -91.75 -77.00 -90.00  102
 31  ω   -100.00 -74.00   0.50    9.00    --  -91.75 -63.00  79.73   52
 32  ω    -96.00 -70.00   0.50    9.00    --  -91.75 -75.00 164.70   52
 33  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00  90.00   52
 34  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00  60.00   52
 35  ω    -97.00 -72.00   0.50    9.00    --  -91.75 -70.00-115.05   50
 36  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00 -60.00   52
 37  ω   -154.00-128.00   0.50    9.00    --  -91.75 -70.00-115.05   52
 38  ω    -97.00 -71.00   0.50    9.00    --  -91.75 -74.00 -25.00   52
 39  ω   -163.00-138.00   0.50    9.00    --  -91.75 -68.00 179.11   50
 40  ω    -98.00 -73.00   0.50    9.00    --  -91.75 -67.00  93.02   50
 41  ω   -162.00-136.00   0.50    9.00    --  -91.75 -74.00 -25.00   52
 42  ω    -95.00 -70.00   0.50    9.00    --  -91.75 -74.00 128.33   50
 43  ω    -98.00 -72.00   0.50    9.00    --  -91.75 -73.00  13.28   52
 44  ω    -99.00 -73.00   0.50    9.00    --  -91.75 -68.00 179.11   52
 45  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00 -37.61   52
 46  ω    -95.00 -70.00   0.50    9.00    --  -91.75 -74.00 115.26   50
 47  ω    -99.00 -73.00   0.50    9.00    --  -91.75 -68.00-170.50   52
 48  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00-150.00   52
 49  ω   -162.00-134.00   0.50    9.00    --  -91.75 -65.00  -6.09   56
 50  ω    -95.00 -69.00   0.50    9.00    --  -91.75 -77.00-120.00   52
 51  ω   -104.00 -78.00   0.50    9.00    --  -91.75 -60.00  21.19   52
 52  ω   -100.00 -74.00   0.50    9.00    --  -91.75 -65.00  -6.09   52
 53  ω   -100.00 -71.00   0.50    9.00    --  -91.75 -73.00 -80.47   58
 54  ω    -94.00 -69.00   0.50    9.00    --  -91.75 -77.00-180.00   50
 55  ω   -101.00 -75.00   0.50    9.00    --  -91.75 -61.00 -33.88   52
 56  ω   -157.00-131.00   0.50    9.00    --  -91.75 -73.00 -80.47   52
 57  ω    -96.00 -70.00   0.50    9.00    --  -91.75 -74.00 154.60   52
 58  ω   -101.00 -70.00   0.50    9.00    --  -91.75 -74.00 -70.92   62
 59  ω   -152.00-126.00   0.50    9.00    --  -91.75 -70.00 -54.72   52
 60  ω    -96.00 -71.00   0.50    9.00    --  -91.75 -73.00-136.02   50
 61  ω    -98.00 -73.00   0.50    9.00    --  -91.75 -68.00-151.52   50
 62  ω   -163.00-124.00   0.50    9.00    --  -91.75 -63.00  79.73   78
 63  ω    -97.00 -72.00   0.50    9.00    --  -91.75 -70.00 -54.72   50
 64  ω   -116.00 -72.00   0.50    9.00    --  -91.75 -69.00  37.53   88
 65  ω    -97.00 -71.00   0.50    9.00    --  -91.75 -72.00 116.73   52
 66  ω   -162.00-124.00   0.50    9.00    --  -91.75 -74.00 115.26   76
 67  ω     94.00 124.00   0.50    9.00    --  113.25  77.00 -30.00   60
 68  ω    100.00 152.00   0.50    9.00    --  113.25  61.00 150.00  104
 69  ω    100.00 166.00   0.50    9.00    --  113.25  61.00  60.00  132
 70  ω    128.00 161.00   0.50    9.00    --  113.25 125.00 -60.00   66
 71  ω     98.00 125.00   0.50    9.00    --  113.25 125.00 -60.00   54
 72  ω     81.00 106.00   0.50    9.00    --  113.25-102.00-107.92   50
 73  ω     42.00 106.00   0.50    9.00    --  113.25 -95.00  90.00  128
 74  ω    136.00 170.00   0.50    9.00    --  113.25  61.00-180.00   68
 75  ω     45.00  74.00   0.50    9.00    --  113.25-102.00-107.92   58
 76  ω     98.00 132.00   0.50    9.00    --  113.25  61.00-180.00   68
 77  ω    100.00 159.00   0.50    9.00    --  113.25  61.00 -60.00  118
 78  ω     99.00 169.00   0.50    9.00    --  113.25  61.00-150.68  140
 79  ω     48.00 108.00   0.50    9.00    --  113.25-125.00   0.00  120
 80  ω     92.00 176.00   0.50    9.00    --  113.25  77.00  30.00  168
 81  ω     66.00 106.00   0.50    9.00    --  113.25 -98.00 -17.25   80
 82  ω     98.00 177.00   0.50    9.00    --  113.25  61.00   0.00  158
 83  ω    139.00 168.00   0.50    9.00    --  113.25  61.00-120.00   58
 84  ω     99.00 135.00   0.50    9.00    --  113.25  61.00-120.00   72
 85  ω     81.00 106.00   0.50    9.00    --  113.25 -95.00 150.00   50
 86  ω     42.00  69.00   0.50    9.00    --  113.25 -95.00 150.00   54
 87  ω     42.00  90.00   0.50    9.00    --  113.25 -77.00 -90.00   96
 88  ω    103.00 148.00   0.50    9.00    --  113.25  61.00  30.00   90
 89  ω     46.00  71.00   0.50    9.00    --  113.25 -61.00 120.00   50
 90  ω    101.00 168.00   0.50    9.00    --  113.25  61.00 120.00  134
 91  ω    126.00 177.00   0.50    9.00    --  113.25  77.00 150.00  102
 92  ω     93.00 119.00   0.50    9.00    --  113.25  77.00 150.00   52
 93  ω     97.00 171.00   0.50    9.00    --  113.25  61.00 -90.00  148
 94  ω     92.00 148.00   0.50    9.00    --  113.25  77.00  90.00  112
 95  ω     92.00 170.00   0.50    9.00    --  113.25  77.00 -60.00  156
 96  ω     80.00 106.00   0.50    9.00    --  113.25 -95.00  60.00   52
 97  ω    139.00 178.00   0.50    9.00    --  113.25  77.00-180.00   78
 98  ω     43.00  74.00   0.50    9.00    --  113.25 -95.00  60.00   62
 99  ω     94.00 123.00   0.50    9.00    --  113.25  77.00-180.00   58
100  ω     79.00 106.00   0.50    9.00    --  113.25 -95.00-180.00   54
101  ω     93.00 133.00   0.50    9.00    --  113.25  77.00  60.00   80
102  ω    152.00 178.00   0.50    9.00    --  113.25  77.00  60.00   52
103  ω     51.00  76.00   0.50    9.00    --  113.25 -95.00-180.00   50
104  ω     95.00 136.00   0.50    9.00    --  113.25  77.00 -90.00   82
105  ω     42.00  68.00   0.50    9.00    --  113.25-125.00 -60.00   52
106  ω     63.00 106.00   0.50    9.00    --  113.25 -95.00  30.00   86
107  ω    136.00 178.00   0.50    9.00    --  113.25  61.00  90.00   84
108  ω     42.00  94.00   0.50    9.00    --  113.25 -95.00-120.00  104
109  ω    105.00 130.00   0.50    9.00    --  113.25  61.00 -30.00   50
110  ω     97.00 131.00   0.50    9.00    --  113.25  61.00  90.00   68
111  ω     92.00 144.00   0.50    9.00    --  113.25  77.00   0.00  104
112  ω    142.00 177.00   0.50    9.00    --  113.25  77.00-150.00   70
113  ω     91.00 127.00   0.50    9.00    --  113.25  77.00-150.00   72
114  ω    131.00 177.00   0.50    9.00    --  113.25  77.00 120.00   92
115  ω     92.00 126.00   0.50    9.00    --  113.25  77.00 120.00   68
116  ω     46.00  71.00   0.50    9.00    --  113.25 -77.00   0.00   50
117  ω     56.00 103.00   0.50    9.00    --  113.25 -95.00-150.00   94
118  ω     43.00 105.00   0.50    9.00    --  113.25 -95.00 -90.00  124
119  ω     77.00 104.00   0.50    9.00    --  113.25 -95.00   0.00   54
120  ω     78.00 106.00   0.50    9.00    --  113.25 -95.00 120.00   56
121  ω     42.00  73.00   0.50    9.00    --  113.25 -95.00   0.00   62
122  ω     96.00 177.00   0.50    9.00    --  113.25  77.00-120.00  162
123  ω     42.00  72.00   0.50    9.00    --  113.25 -95.00 120.00   60
124  ω    144.00 176.00   0.50    9.00    --  113.25  77.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0232003000
_diffrn_orient_matrix_UB_12      0.0055968000
_diffrn_orient_matrix_UB_13      -0.0478702000
_diffrn_orient_matrix_UB_21      -0.1166772000
_diffrn_orient_matrix_UB_22      0.0432136000
_diffrn_orient_matrix_UB_23      -0.0104102000
_diffrn_orient_matrix_UB_31      0.0344631000
_diffrn_orient_matrix_UB_32      0.1427702000
_diffrn_orient_matrix_UB_33      0.0050163000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4324
_reflns_number_total             4358
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000091(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+8.7791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0530
_refine_special_details          'Disorder of the DMSO molecule'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 S51, C51, C52
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 S51', C51', C52'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Same fragment restrains
{S51, C51, C52} sigma for 1-2: 0.02, 1-3: 0.04
as in
{S51', C51', C52'}
4. Others
 Fixed Sof: S51(0.25) C51(0.25) H51A(0.25) H51B(0.25) H51C(0.25) C52(0.25)
 H52A(0.25) H52B(0.25) H52C(0.25) S51'(0.25) C51'(0.25) H51D(0.25) H51E(0.25)
 H51F(0.25) C52'(0.25) H52D(0.25) H52E(0.25) H52F(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
5.b Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C51'(H51D,H51E,H51F), C52'(H52D,
 H52E,H52F)
;
_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 0.63143(2) 0.36303(2) 0.90416(2) 0.01219(6) Uani 1 1 d . . . . .
S1 S 0.66811(2) 0.15441(4) 0.73798(4) 0.02044(10) Uani 1 1 d . . . . .
S2 S 0.71064(2) 0.59437(4) 0.98539(4) 0.01982(10) Uani 1 1 d . . . . .
S3 S 0.54843(2) 0.52015(4) 0.70802(3) 0.01643(9) Uani 1 1 d . . . . .
N1 N 0.60526(4) 0.33135(14) 0.71268(12) 0.0132(3) Uani 1 1 d . . . . .
N2 N 0.69408(5) 0.37062(14) 0.86585(12) 0.0150(3) Uani 1 1 d . . . . .
N3 N 0.62878(5) 0.57284(14) 0.84594(12) 0.0144(3) Uani 1 1 d . . . . .
C1 C 0.57023(5) 0.39524(16) 0.64679(14) 0.0149(3) Uani 1 1 d . . . . .
C2 C 0.54828(6) 0.36271(17) 0.53396(15) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.524007 0.408560 0.492052 0.021 Uiso 1 1 calc R U . . .
C3 C 0.56316(6) 0.26106(18) 0.48521(15) 0.0199(3) Uani 1 1 d . . . . .
H3 H 0.548014 0.233446 0.411735 0.024 Uiso 1 1 calc R U . . .
C4 C 0.60108(6) 0.20111(18) 0.54798(15) 0.0194(3) Uani 1 1 d . . . . .
H4 H 0.612810 0.136114 0.515844 0.023 Uiso 1 1 calc R U . . .
C5 C 0.62123(5) 0.24014(17) 0.65996(15) 0.0161(3) Uani 1 1 d . . . . .
C6 C 0.70491(5) 0.27869(17) 0.80334(14) 0.0169(3) Uani 1 1 d . . . . .
C7 C 0.74512(6) 0.26940(19) 0.79171(16) 0.0210(4) Uani 1 1 d . . . . .
H7 H 0.751333 0.202862 0.749332 0.025 Uiso 1 1 calc R U . . .
C8 C 0.77560(6) 0.36117(19) 0.84447(17) 0.0228(4) Uani 1 1 d . . . . .
H8 H 0.803229 0.354983 0.841832 0.027 Uiso 1 1 calc R U . . .
C9 C 0.76420(6) 0.46249(19) 0.90132(15) 0.0208(4) Uani 1 1 d . . . . .
H9 H 0.783568 0.528246 0.934000 0.025 Uiso 1 1 calc R U . . .
C10 C 0.72328(5) 0.46423(17) 0.90872(14) 0.0170(3) Uani 1 1 d . . . . .
C11 C 0.66239(6) 0.65349(17) 0.88529(15) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.66108(6) 0.78368(18) 0.85507(16) 0.0227(4) Uani 1 1 d . . . . .
H12 H 0.684822 0.836630 0.885877 0.027 Uiso 1 1 calc R U . . .
C13 C 0.62388(7) 0.83263(19) 0.77852(18) 0.0263(4) Uani 1 1 d . . . . .
H13 H 0.621668 0.920107 0.759520 0.032 Uiso 1 1 calc R U . . .
C14 C 0.58995(6) 0.74960(18) 0.73052(16) 0.0223(4) Uani 1 1 d . . . . .
H14 H 0.565107 0.779070 0.675540 0.027 Uiso 1 1 calc R U . . .
C15 C 0.59370(6) 0.62125(16) 0.76606(15) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.57672(6) 0.35293(17) 0.92979(15) 0.0186(4) Uani 1 1 d . . . . .
O21 O 0.54487(4) 0.33708(15) 0.94809(12) 0.0275(3) Uani 1 1 d . . . . .
C31 C 0.65604(5) 0.39825(17) 1.06658(15) 0.0174(3) Uani 1 1 d . . . . .
O31 O 0.67028(4) 0.41732(14) 1.16446(11) 0.0240(3) Uani 1 1 d . . . . .
C41 C 0.63314(6) 0.18160(19) 0.94555(15) 0.0198(3) Uani 1 1 d . . . . .
O41 O 0.63195(5) 0.07407(14) 0.97364(13) 0.0304(3) Uani 1 1 d . . . . .
O51 O 0.500000 0.1222(2) 0.250000 0.0300(4) Uani 1 2 d S T P . .
S51 S 0.51453(7) -0.00319(19) 0.3029(2) 0.0238(4) Uani 0.25 1 d D . P A -1
C51 C 0.5266(10) -0.093(3) 0.190(2) 0.085(10) Uani 0.25 1 d D . P A -1
H51A H 0.501515 -0.095997 0.122930 0.127 Uiso 0.25 1 calc R U P A -1
H51B H 0.535362 -0.179297 0.214993 0.127 Uiso 0.25 1 calc R U P A -1
H51C H 0.549188 -0.049737 0.171463 0.127 Uiso 0.25 1 calc R U P A -1
C52 C 0.4665(6) -0.0885(19) 0.287(2) 0.039(3) Uani 0.25 1 d D . P A -1
H52A H 0.455366 -0.061710 0.345890 0.059 Uiso 0.25 1 calc R U P A -1
H52B H 0.472234 -0.179834 0.293991 0.059 Uiso 0.25 1 calc R U P A -1
H52C H 0.445939 -0.070038 0.214088 0.059 Uiso 0.25 1 calc R U P A -1
S51' S 0.51406(8) -0.0157(2) 0.2331(3) 0.0328(5) Uani 0.25 1 d D . P A -2
C51' C 0.4814(4) -0.1292(13) 0.2769(10) 0.039(3) Uani 0.25 1 d D . P A -2
H51D H 0.488503 -0.125746 0.358108 0.059 Uiso 0.25 1 calc R U P A -2
H51E H 0.486437 -0.215106 0.254612 0.059 Uiso 0.25 1 calc R U P A -2
H51F H 0.451787 -0.107372 0.241252 0.059 Uiso 0.25 1 calc R U P A -2
C52' C 0.4923(4) -0.0446(10) 0.0835(8) 0.042(2) Uani 0.25 1 d D . P A -2
H52D H 0.462540 -0.021535 0.056718 0.064 Uiso 0.25 1 calc R U P A -2
H52E H 0.495269 -0.134665 0.068438 0.064 Uiso 0.25 1 calc R U P A -2
H52F H 0.507295 0.006869 0.044819 0.064 Uiso 0.25 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N1 2.2736(14) . ?
Mo1 N2 2.2826(14) . ?
Mo1 N3 2.2760(14) . ?
Mo1 C21 1.9471(19) . ?
Mo1 C31 1.9470(18) . ?
Mo1 C41 1.9381(19) . ?
S1 C5 1.7719(18) . ?
S1 C6 1.7711(18) . ?
S2 C10 1.7770(18) . ?
S2 C11 1.7777(19) . ?
S3 C1 1.7700(17) . ?
S3 C15 1.7731(18) . ?
N1 C1 1.350(2) . ?
N1 C5 1.352(2) . ?
N2 C6 1.349(2) . ?
N2 C10 1.346(2) . ?
N3 C11 1.346(2) . ?
N3 C15 1.350(2) . ?
C1 C2 1.392(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(2) . ?
C6 C7 1.392(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.391(2) . ?
C11 C12 1.392(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(2) . ?
C21 O21 1.164(2) . ?
C31 O31 1.168(2) . ?
C41 O41 1.168(2) . ?
O51 S51 1.459(3) . ?
O51 S51' 1.533(3) . ?
S51 C51 1.840(18) . ?
S51 C52 1.773(14) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
S51' C51' 1.800(11) . ?
S51' C52' 1.785(10) . ?
C51' H51D 0.9600 . ?
C51' H51E 0.9600 . ?
C51' H51F 0.9600 . ?
C52' H52D 0.9600 . ?
C52' H52E 0.9600 . ?
C52' H52F 0.9600 . ?

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
N1 Mo1 N2 80.93(5) . . ?
N1 Mo1 N3 80.90(5) . . ?
N3 Mo1 N2 80.92(5) . . ?
C21 Mo1 N1 96.47(6) . . ?
C21 Mo1 N2 177.30(6) . . ?
C21 Mo1 N3 99.43(6) . . ?
C21 Mo1 C31 86.06(7) . . ?
C31 Mo1 N1 176.57(6) . . ?
C31 Mo1 N2 96.57(6) . . ?
C31 Mo1 N3 96.41(6) . . ?
C41 Mo1 N1 96.15(6) . . ?
C41 Mo1 N2 98.09(6) . . ?
C41 Mo1 N3 177.00(6) . . ?
C41 Mo1 C21 81.43(7) . . ?
C41 Mo1 C31 86.51(8) . . ?
C6 S1 C5 103.61(8) . . ?
C10 S2 C11 101.59(8) . . ?
C1 S3 C15 101.09(8) . . ?
C1 N1 Mo1 121.21(11) . . ?
C1 N1 C5 116.21(14) . . ?
C5 N1 Mo1 122.32(11) . . ?
C6 N2 Mo1 122.13(11) . . ?
C10 N2 Mo1 121.77(11) . . ?
C10 N2 C6 116.04(15) . . ?
C11 N3 Mo1 122.19(12) . . ?
C11 N3 C15 116.47(15) . . ?
C15 N3 Mo1 121.29(11) . . ?
N1 C1 S3 119.08(13) . . ?
N1 C1 C2 123.44(16) . . ?
C2 C1 S3 117.34(13) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.89(16) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.72(16) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.7 . . ?
C3 C4 C5 118.64(16) . . ?
C5 C4 H4 120.7 . . ?
N1 C5 S1 119.69(13) . . ?
N1 C5 C4 123.60(16) . . ?
C4 C5 S1 116.52(13) . . ?
N2 C6 S1 119.96(13) . . ?
N2 C6 C7 123.82(16) . . ?
C7 C6 S1 116.10(14) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 C6 118.56(17) . . ?
C8 C7 H7 120.7 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.69(17) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.6 . . ?
C8 C9 C10 118.83(17) . . ?
C10 C9 H9 120.6 . . ?
N2 C10 S2 119.24(13) . . ?
N2 C10 C9 123.62(17) . . ?
C9 C10 S2 117.07(14) . . ?
N3 C11 S2 119.10(13) . . ?
N3 C11 C12 123.42(17) . . ?
C12 C11 S2 117.44(14) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.72(18) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 118.95(18) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.67(18) . . ?
C15 C14 H14 120.7 . . ?
N3 C15 S3 119.20(13) . . ?
N3 C15 C14 123.48(17) . . ?
C14 C15 S3 117.22(14) . . ?
O21 C21 Mo1 174.67(16) . . ?
O31 C31 Mo1 178.56(16) . . ?
O41 C41 Mo1 175.29(17) . . ?
O51 S51 C51 102.9(12) . . ?
O51 S51 C52 104.0(7) . . ?
C52 S51 C51 94.8(8) . . ?
S51 C51 H51A 109.5 . . ?
S51 C51 H51B 109.5 . . ?
S51 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
S51 C52 H52A 109.5 . . ?
S51 C52 H52B 109.5 . . ?
S51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O51 S51' C51' 108.7(5) . . ?
O51 S51' C52' 105.2(4) . . ?
C52' S51' C51' 97.6(5) . . ?
S51' C51' H51D 109.5 . . ?
S51' C51' H51E 109.5 . . ?
S51' C51' H51F 109.5 . . ?
H51D C51' H51E 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
S51' C52' H52D 109.5 . . ?
S51' C52' H52E 109.5 . . ?
S51' C52' H52F 109.5 . . ?
H52D C52' H52E 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?

_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 1.614
_oxdiff_exptl_absorpt_empirical_full_min 0.785
