# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_oval-3dm_auto
_database_code_depnum_ccdc_archive 'CCDC 2494733'
loop_
_audit_author_name
_audit_author_address
'Lata Rana'
;SVNIT Surat
India
;
_audit_update_record             
;
2025-10-12 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H22 Mo N2 O8 S'
_chemical_formula_sum            'C19 H22 Mo N2 O8 S'
_chemical_formula_weight         534.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   9.21100(10)
_cell_length_b                   8.01890(10)
_cell_length_c                   29.0172(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.2880(10)
_cell_angle_gamma                90
_cell_volume                     2139.74(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14904
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.9300
_cell_measurement_theta_min      3.0360
_shelx_estimated_absorpt_T_max   0.429
_shelx_estimated_absorpt_T_min   0.269
_exptl_absorpt_coefficient_mu    6.369
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pinkish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21524
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.070
_diffrn_reflns_theta_min         3.051
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  28.00   0.50    0.20    --  -40.83  77.00-120.00  192
  2  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -30.00  118
  3  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00  60.00  118
  4  ω    -37.00  27.00   0.50    0.20    --  -40.83  32.00  90.00  128
  5  ω    -37.00  27.00   0.50    0.20    --  -40.83  32.00 150.00  128
  6  ω     71.00 169.00   0.50    0.50    --   96.04  17.00 120.00  196
  7  ω     95.00 160.00   0.50    0.50    --   96.04 124.00 121.00  130
  8  ω     81.00 164.00   0.50    0.50    --   96.04 145.00  90.00  166
  9  ω    105.00 170.00   0.50    0.50    --   96.04  96.00  90.00  130
 10  ω     99.00 160.00   0.50    0.50    --   96.04 117.00 -30.00  122
 11  ω     79.00 164.00   0.50    0.50    --   96.04 147.00 -72.00  170
 12  ω     99.00 160.00   0.50    0.50    --   96.04 117.00-150.00  122
 13  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -90.00  192
 14  ω     21.00 108.00   0.50    0.20    --   40.83  54.00-120.00  174
 15  ω     21.00 108.00   0.50    0.20    --   40.83  54.00-180.00  174
 16  ω     14.00 110.00   0.50    0.20    --   40.83  77.00   0.00  192
 17  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  90.00  192
 18  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00  90.00  118
 19  ω     28.00  83.00   0.50    0.50    --   96.04 -68.00  90.00  110
 20  ω     29.00  57.00   0.50    0.50    --   96.04 -50.00  30.00   56
 21  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -90.00  118
 22  ω     29.00  57.00   0.50    0.50    --   96.04 -50.00-180.00   56
 23  ω     29.00  57.00   0.50    0.50    --   96.04 -50.00-150.00   56
 24  ω     27.00 105.00   0.50    0.50    --   96.04 -77.00-150.00  156
 25  ω     45.00 106.00   0.50    0.20    --   40.83-147.00-121.00  122
 26  ω     23.00 106.00   0.50    0.50    --   96.04 -96.00-180.00  166
 27  ω     45.00 128.00   0.50    0.50    --   96.04-147.00-121.00  166
 28  ω     23.00 106.00   0.50    0.50    --   96.04 -96.00  60.00  166
 29  ω     32.00 110.00   0.50    0.50    --   96.04-117.00  90.00  156
 30  ω     33.00 111.00   0.50    0.50    --   96.04-124.00  43.00  156
 31  ω     33.00  89.00   0.50    0.20    --   40.83-124.00  43.00  112
 32  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  90.00  182
 33  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00 -90.00  174
 34  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00 -30.00  174
 35  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00   0.00  166
 36  ω   -156.00 -83.00   0.50    0.50    --  -82.50 -96.00  90.00  146
 37  ω   -108.00 -57.00   0.50    0.20    --  -40.83-147.00-121.00  102
 38  ω   -151.00 -57.00   0.50    0.50    --  -82.50-147.00-121.00  188
 39  ω   -147.00 -73.00   0.50    0.50    --  -82.50-124.00  43.00  148
 40  ω    -47.00 -15.00   0.50    0.50    --  -82.50  42.00 -30.00   64
 41  ω   -103.00 -24.00   0.50    0.20    --  -40.83 147.00 -72.00  158
 42  ω    -86.00 -11.00   0.50    0.20    --  -40.83 124.00 121.00  150
 43  ω    -85.00 -18.00   0.50    0.50    --  -82.50 124.00 121.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1533479000
_diffrn_orient_matrix_UB_12      0.0238408000
_diffrn_orient_matrix_UB_13      -0.0175723000
_diffrn_orient_matrix_UB_21      -0.0138051000
_diffrn_orient_matrix_UB_22      0.1900161000
_diffrn_orient_matrix_UB_23      0.0062591000
_diffrn_orient_matrix_UB_31      0.0660776000
_diffrn_orient_matrix_UB_32      -0.0154600000
_diffrn_orient_matrix_UB_33      0.0497887000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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                3441
_reflns_number_total             3882
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00054(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0246
_refine_ls_restrained_S_all      1.060
_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)+(0.0311P)²+1.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0654
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C14(H14), C15(H15), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C)
;
_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 0.78459(2) 0.75115(2) 0.57852(2) 0.03312(8) Uani 1 1 d . . . . .
S1 S 0.83295(7) 0.39720(8) 0.52010(2) 0.04571(16) Uani 1 1 d . . . . .
O1 O 0.59869(16) 0.6342(2) 0.59356(5) 0.0400(4) Uani 1 1 d . . . . .
O2 O 0.99337(17) 0.7776(2) 0.58798(5) 0.0374(4) Uani 1 1 d . . . . .
O3 O 0.7480(2) 0.7488(2) 0.52021(6) 0.0473(5) Uani 1 1 d . . . . .
O4 O 0.7379(2) 0.9452(2) 0.59590(6) 0.0508(4) Uani 1 1 d . . . . .
O5 O 0.85725(17) 0.4816(2) 0.56694(5) 0.0402(4) Uani 1 1 d . . . . .
O6 O 0.24522(18) 0.4325(3) 0.75310(5) 0.0566(5) Uani 1 1 d . . . . .
O7 O 0.05029(17) 0.3372(2) 0.69207(5) 0.0467(4) Uani 1 1 d . . . . .
O8 O 1.23384(17) 0.9443(2) 0.57359(5) 0.0460(4) Uani 1 1 d . . . . .
N1 N 0.80927(19) 0.6613(2) 0.65099(6) 0.0334(4) Uani 1 1 d . . . . .
N2 N 0.6894(2) 0.5799(3) 0.66787(6) 0.0384(4) Uani 1 1 d . . . . .
C1 C 0.3523(3) 0.4814(4) 0.78750(8) 0.0601(8) Uani 1 1 d . . . . .
H1A H 0.382149 0.593856 0.781804 0.090 Uiso 1 1 calc R U . . .
H1B H 0.434691 0.408417 0.786679 0.090 Uiso 1 1 calc R U . . .
H1C H 0.312438 0.475005 0.817304 0.090 Uiso 1 1 calc R U . . .
C2 C -0.0524(3) 0.2553(3) 0.66126(10) 0.0478(6) Uani 1 1 d . . . . .
H2A H -0.004051 0.170496 0.644517 0.072 Uiso 1 1 calc R U . . .
H2B H -0.095724 0.334988 0.639955 0.072 Uiso 1 1 calc R U . . .
H2C H -0.126765 0.205080 0.678546 0.072 Uiso 1 1 calc R U . . .
C3 C 0.2836(2) 0.4428(3) 0.70838(7) 0.0397(5) Uani 1 1 d . . . . .
C4 C 0.1747(2) 0.3951(3) 0.67488(7) 0.0355(5) Uani 1 1 d . . . . .
C5 C 0.4150(2) 0.4982(3) 0.69480(8) 0.0414(6) Uani 1 1 d . . . . .
H5 H 0.487690 0.526229 0.717026 0.050 Uiso 1 1 calc R U . . .
C6 C 0.2006(3) 0.4127(3) 0.62878(8) 0.0411(5) Uani 1 1 d . . . . .
H6 H 0.128458 0.383837 0.606460 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3325(3) 0.4729(3) 0.61532(8) 0.0401(5) Uani 1 1 d . . . . .
H7 H 0.347753 0.486096 0.584121 0.048 Uiso 1 1 calc R U . . .
C8 C 0.4417(2) 0.5135(3) 0.64805(7) 0.0353(5) Uani 1 1 d . . . . .
C9 C 0.5844(2) 0.5775(3) 0.63604(7) 0.0360(5) Uani 1 1 d . . . . .
C10 C 0.9118(2) 0.7003(3) 0.68126(8) 0.0357(5) Uani 1 1 d . . . . .
H10 H 0.903623 0.665042 0.711540 0.043 Uiso 1 1 calc R U . . .
C11 C 1.0374(2) 0.7952(3) 0.67068(8) 0.0344(5) Uani 1 1 d . . . . .
C12 C 1.0747(2) 0.8304(3) 0.62538(7) 0.0327(5) Uani 1 1 d . . . . .
C13 C 1.2028(2) 0.9201(3) 0.61849(7) 0.0368(5) Uani 1 1 d . . . . .
C14 C 1.2859(3) 0.9805(4) 0.65587(8) 0.0463(6) Uani 1 1 d . . . . .
H14 H 1.369576 1.041513 0.651145 0.056 Uiso 1 1 calc R U . . .
C15 C 1.2453(3) 0.9507(4) 0.70076(9) 0.0512(7) Uani 1 1 d . . . . .
H15 H 1.300430 0.994653 0.725725 0.061 Uiso 1 1 calc R U . . .
C16 C 1.1249(3) 0.8574(3) 0.70810(8) 0.0448(6) Uani 1 1 d . . . . .
H16 H 1.100476 0.834819 0.738123 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9286(3) 0.2071(4) 0.52594(9) 0.0517(7) Uani 1 1 d . . . . .
H17A H 1.031102 0.229229 0.529409 0.078 Uiso 1 1 calc R U . . .
H17B H 0.908347 0.140003 0.498936 0.078 Uiso 1 1 calc R U . . .
H17C H 0.898505 0.148690 0.552639 0.078 Uiso 1 1 calc R U . . .
C18 C 0.6528(3) 0.3187(5) 0.51926(14) 0.0831(11) Uani 1 1 d . . . . .
H18A H 0.643935 0.243417 0.544671 0.125 Uiso 1 1 calc R U . . .
H18B H 0.631029 0.260540 0.490773 0.125 Uiso 1 1 calc R U . . .
H18C H 0.585938 0.409559 0.521869 0.125 Uiso 1 1 calc R U . . .
C19 C 1.3677(3) 1.0255(4) 0.56539(9) 0.0487(6) Uani 1 1 d . . . . .
H19A H 1.375505 1.039894 0.532783 0.073 Uiso 1 1 calc R U . . .
H19B H 1.447369 0.958763 0.577651 0.073 Uiso 1 1 calc R U . . .
H19C H 1.370358 1.132580 0.580230 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 2.0218(15) . ?
Mo1 O2 1.9385(16) . ?
Mo1 O3 1.7062(16) . ?
Mo1 O4 1.6987(18) . ?
Mo1 O5 2.2932(17) . ?
Mo1 N1 2.2223(17) . ?
S1 O5 1.5233(16) . ?
S1 C17 1.764(3) . ?
S1 C18 1.774(3) . ?
O1 C9 1.327(3) . ?
O2 C12 1.351(3) . ?
O6 C1 1.417(3) . ?
O6 C3 1.367(3) . ?
O7 C2 1.425(3) . ?
O7 C4 1.358(3) . ?
O8 C13 1.364(3) . ?
O8 C19 1.426(3) . ?
N1 N2 1.395(2) . ?
N1 C10 1.291(3) . ?
N2 C9 1.299(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.409(3) . ?
C3 C5 1.368(3) . ?
C4 C6 1.379(3) . ?
C5 H5 0.9300 . ?
C5 C8 1.398(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(3) . ?
C8 C9 1.471(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.433(3) . ?
C11 C12 1.406(3) . ?
C11 C16 1.406(3) . ?
C12 C13 1.406(3) . ?
C13 C14 1.379(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.396(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.364(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O1 Mo1 O5 81.51(6) . . ?
O1 Mo1 N1 71.77(6) . . ?
O2 Mo1 O1 149.97(7) . . ?
O2 Mo1 O5 80.12(6) . . ?
O2 Mo1 N1 81.64(6) . . ?
O3 Mo1 O1 95.00(7) . . ?
O3 Mo1 O2 106.25(8) . . ?
O3 Mo1 O5 83.50(7) . . ?
O3 Mo1 N1 159.78(8) . . ?
O4 Mo1 O1 97.40(8) . . ?
O4 Mo1 O2 97.11(8) . . ?
O4 Mo1 O3 105.40(9) . . ?
O4 Mo1 O5 171.09(7) . . ?
O4 Mo1 N1 91.72(8) . . ?
N1 Mo1 O5 79.52(6) . . ?
O5 S1 C17 104.55(11) . . ?
O5 S1 C18 105.04(14) . . ?
C17 S1 C18 99.00(17) . . ?
C9 O1 Mo1 119.32(14) . . ?
C12 O2 Mo1 130.40(13) . . ?
S1 O5 Mo1 121.36(9) . . ?
C3 O6 C1 116.38(19) . . ?
C4 O7 C2 118.12(18) . . ?
C13 O8 C19 117.05(18) . . ?
N2 N1 Mo1 116.34(13) . . ?
C10 N1 Mo1 126.62(15) . . ?
C10 N1 N2 115.93(17) . . ?
C9 N2 N1 109.24(17) . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C2 H2A 109.5 . . ?
O7 C2 H2B 109.5 . . ?
O7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O6 C3 C4 115.18(19) . . ?
O6 C3 C5 125.0(2) . . ?
C5 C3 C4 119.8(2) . . ?
O7 C4 C3 114.97(18) . . ?
O7 C4 C6 126.0(2) . . ?
C6 C4 C3 119.0(2) . . ?
C3 C5 H5 119.5 . . ?
C3 C5 C8 121.0(2) . . ?
C8 C5 H5 119.5 . . ?
C4 C6 H6 119.6 . . ?
C4 C6 C7 120.8(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7 119.9 . . ?
C5 C8 C9 118.0(2) . . ?
C7 C8 C5 119.0(2) . . ?
C7 C8 C9 122.95(19) . . ?
O1 C9 C8 118.50(19) . . ?
N2 C9 O1 123.1(2) . . ?
N2 C9 C8 118.41(19) . . ?
N1 C10 H10 118.3 . . ?
N1 C10 C11 123.4(2) . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 123.4(2) . . ?
C16 C11 C10 117.2(2) . . ?
C16 C11 C12 119.4(2) . . ?
O2 C12 C11 122.3(2) . . ?
O2 C12 C13 118.52(19) . . ?
C11 C12 C13 119.2(2) . . ?
O8 C13 C12 115.61(19) . . ?
O8 C13 C14 124.4(2) . . ?
C14 C13 C12 120.0(2) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C19 H19A 109.5 . . ?
O8 C19 H19B 109.5 . . ?
O8 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C9 N2 -6.3(3) . . . . ?
Mo1 O1 C9 C8 171.78(16) . . . . ?
Mo1 O2 C12 C11 34.7(3) . . . . ?
Mo1 O2 C12 C13 -146.86(17) . . . . ?
Mo1 N1 N2 C9 -1.1(2) . . . . ?
Mo1 N1 C10 C11 -7.7(3) . . . . ?
O2 C12 C13 O8 -0.5(3) . . . . ?
O2 C12 C13 C14 177.9(2) . . . . ?
O6 C3 C4 O7 -3.5(3) . . . . ?
O6 C3 C4 C6 175.5(2) . . . . ?
O6 C3 C5 C8 -176.2(2) . . . . ?
O7 C4 C6 C7 -179.8(2) . . . . ?
O8 C13 C14 C15 179.5(2) . . . . ?
N1 N2 C9 O1 4.6(3) . . . . ?
N1 N2 C9 C8 -173.5(2) . . . . ?
N1 C10 C11 C12 -11.5(4) . . . . ?
N1 C10 C11 C16 167.4(2) . . . . ?
N2 N1 C10 C11 -175.1(2) . . . . ?
C1 O6 C3 C4 -179.4(2) . . . . ?
C1 O6 C3 C5 -1.0(4) . . . . ?
C2 O7 C4 C3 -167.3(2) . . . . ?
C2 O7 C4 C6 13.8(4) . . . . ?
C3 C4 C6 C7 1.4(4) . . . . ?
C3 C5 C8 C7 0.5(4) . . . . ?
C3 C5 C8 C9 178.7(2) . . . . ?
C4 C3 C5 C8 2.0(4) . . . . ?
C4 C6 C7 C8 1.2(4) . . . . ?
C5 C3 C4 O7 178.1(2) . . . . ?
C5 C3 C4 C6 -3.0(4) . . . . ?
C5 C8 C9 O1 -162.4(2) . . . . ?
C5 C8 C9 N2 15.8(3) . . . . ?
C6 C7 C8 C5 -2.2(4) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 O1 15.7(4) . . . . ?
C7 C8 C9 N2 -166.1(2) . . . . ?
C10 N1 N2 C9 167.7(2) . . . . ?
C10 C11 C12 O2 0.4(4) . . . . ?
C10 C11 C12 C13 -178.0(2) . . . . ?
C10 C11 C16 C15 -179.1(2) . . . . ?
C11 C12 C13 O8 177.9(2) . . . . ?
C11 C12 C13 C14 -3.7(4) . . . . ?
C12 C11 C16 C15 -0.2(4) . . . . ?
C12 C13 C14 C15 1.2(4) . . . . ?
C13 C14 C15 C16 1.8(4) . . . . ?
C14 C15 C16 C11 -2.3(4) . . . . ?
C16 C11 C12 O2 -178.4(2) . . . . ?
C16 C11 C12 C13 3.2(3) . . . . ?
C17 S1 O5 Mo1 171.79(12) . . . . ?
C18 S1 O5 Mo1 -84.50(17) . . . . ?
C19 O8 C13 C12 -176.1(2) . . . . ?
C19 O8 C13 C14 5.6(4) . . . . ?

_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 1.458
_oxdiff_exptl_absorpt_empirical_full_min 0.744
####################################################################### 
# 
# 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_sac_auto
_database_code_depnum_ccdc_archive 'CCDC 2494735'
loop_
_audit_author_name
_audit_author_address
'Lata Rana'
;SVNIT Surat
India
;
_audit_update_record             
;
2025-12-04 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 Mo N2 O7 S'
_chemical_formula_sum            'C18 H20 Mo N2 O7 S'
_chemical_formula_weight         504.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.57400(10)
_cell_length_b                   16.43340(10)
_cell_length_c                   14.39460(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.9080(10)
_cell_angle_gamma                90
_cell_volume                     2023.48(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19848
_cell_measurement_temperature    293
_cell_measurement_theta_max      67.8450
_cell_measurement_theta_min      2.6540
_shelx_estimated_absorpt_T_max   0.416
_shelx_estimated_absorpt_T_min   0.240
_exptl_absorpt_coefficient_mu    6.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28038
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.089
_diffrn_reflns_theta_min         4.088
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00 110.00   0.50    0.41    --   96.04-117.00 120.00  156
  2  ω     44.00 127.00   0.50    0.41    --   96.04-145.00 -90.00  166
  3  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00 -30.00  118
  4  ω    -31.00  28.00   0.50    0.20    --   40.83 -21.00  90.00  118
  5  ω    105.00 166.00   0.50    0.41    --   96.04 104.00 161.00  122
  6  ω     32.00 110.00   0.50    0.41    --   96.04-117.00 -60.00  156
  7  ω     18.00  78.00   0.50    0.20    --   40.83-104.00  60.00  120
  8  ω     26.00 107.00   0.50    0.41    --   96.04-104.00  60.00  162
  9  ω     27.00 105.00   0.50    0.41    --   96.04 -77.00  60.00  156
 10  ω     28.00  83.00   0.50    0.41    --   96.04 -68.00  90.00  110
 11  ω     27.00 105.00   0.50    0.41    --   96.04 -77.00 120.00  156
 12  ω     28.00  68.00   0.50    0.41    --   96.04 -59.00 150.00   80
 13  ω     28.00  68.00   0.50    0.41    --   96.04 -59.00   0.00   80
 14  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00 120.00   56
 15  ω     28.00  68.00   0.50    0.41    --   96.04 -59.00 -30.00   80
 16  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00 -30.00   56
 17  ω     28.00  83.00   0.50    0.41    --   96.04 -68.00 -90.00  110
 18  ω     28.00  68.00   0.50    0.41    --   96.04 -59.00 -90.00   80
 19  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00-120.00   56
 20  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00-150.00   56
 21  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00-180.00   56
 22  ω     28.00  68.00   0.50    0.41    --   96.04 -59.00-150.00   80
 23  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00 -90.00   56
 24  ω     29.00  57.00   0.50    0.41    --   96.04 -50.00 -60.00   56
 25  ω     81.00 166.00   0.50    0.41    --   96.04  25.00  90.00  170
 26  ω     77.00 163.00   0.50    0.41    --   96.04  50.00 150.00  172
 27  ω     69.00 130.00   0.50    0.41    --   96.04  77.00 -30.00  122
 28  ω     79.00 162.00   0.50    0.41    --   96.04  42.00-150.00  166
 29  ω     74.00 163.00   0.50    0.41    --   96.04  59.00-120.00  178
 30  ω     74.00 163.00   0.50    0.41    --   96.04  59.00 -90.00  178
 31  ω     77.00 163.00   0.50    0.41    --   96.04  50.00 -60.00  172
 32  ω     81.00 166.00   0.50    0.41    --   96.04  25.00   0.00  170
 33  ω     77.00 163.00   0.50    0.41    --   96.04  50.00  30.00  172
 34  ω     79.00 162.00   0.50    0.41    --   96.04  42.00 120.00  166
 35  ω     21.00 108.00   0.50    0.20    --   40.83  54.00  60.00  174
 36  ω     14.00 110.00   0.50    0.20    --   40.83  77.00   0.00  192
 37  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -30.00  192
 38  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  60.00  192
 39  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -60.00  192
 40  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-120.00  192
 41  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-150.00  192
 42  ω     14.00 110.00   0.50    0.20    --   40.83  77.00-180.00  192
 43  ω     18.00 109.00   0.50    0.20    --   40.83  65.00 120.00  182
 44  ω     18.00 109.00   0.50    0.20    --   40.83  65.00 150.00  182
 45  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00 161.00  164
 46  ω    -82.00 -12.00   0.50    0.41    --  -82.50 104.00 161.00  140
 47  ω    -78.00   4.00   0.50    0.20    --  -40.83 104.00 -60.00  164
 48  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 -60.00  118
 49  ω    -37.00  27.00   0.50    0.20    --  -40.83  32.00-180.00  128
 50  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -30.00  118
 51  ω    -24.00  35.00   0.50    0.20    --  -40.83  11.00 120.00  118
 52  ω    -57.00 -16.00   0.50    0.41    --  -82.50  50.00 120.00   82
 53  ω    -47.00 -15.00   0.50    0.41    --  -82.50  42.00 150.00   64
 54  ω    -47.00 -15.00   0.50    0.41    --  -82.50  42.00 -30.00   64
 55  ω    -47.00 -15.00   0.50    0.41    --  -82.50  42.00-180.00   64
 56  ω   -109.00 -28.00   0.50    0.20    --  -40.83 -32.00-120.00  162
 57  ω   -150.00 -69.00   0.50    0.41    --  -82.50 -33.00-120.00  162
 58  ω   -153.00 -83.00   0.50    0.41    --  -82.50-104.00  60.00  140
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1153993000
_diffrn_orient_matrix_UB_12      -0.0325276000
_diffrn_orient_matrix_UB_13      -0.0779745000
_diffrn_orient_matrix_UB_21      0.0016358000
_diffrn_orient_matrix_UB_22      0.0833035000
_diffrn_orient_matrix_UB_23      -0.0490212000
_diffrn_orient_matrix_UB_31      0.1382529000
_diffrn_orient_matrix_UB_32      -0.0281543000
_diffrn_orient_matrix_UB_33      -0.0549767000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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                3447
_reflns_number_total             3692
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.00051(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3692
_refine_ls_number_restraints     86
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0214
_refine_ls_restrained_S_all      1.045
_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)+(0.0301P)²+0.9151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0579
_refine_special_details          ?
_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. Restrained distances
 S1-O5 \\sim S1A-O5
 with sigma of 0.02
 S1-C17 \\sim S1A-C18A
 with sigma of 0.02
 S1-C18 \\sim S1A-C17A
 with sigma of 0.02
 O5-C17 \\sim O5-C18A
 with sigma of 0.04
 O5-C18 \\sim O5-C17A
 with sigma of 0.04
 C17-C18 \\sim C18A-C17A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
S1 \\sim S1A \\sim C17 \\sim C17A \\sim C18 \\sim C18A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C17A) = Uanis(C17)
Uanis(S1) = Uanis(S1A)
4. Rigid body (RIGU) restrains
 S1, S1A, C17, C17A, C18, C18A
 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(S1A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C18A)=Sof(H18D)=
 Sof(H18E)=Sof(H18F)=1-FVAR(1)
 Sof(S1)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F),
 C18(H18A,H18B,H18C), C18A(H18D,H18E,H18F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.40991(2) 0.31810(2) 0.39103(2) 0.03427(8) Uani 1 1 d . . . . .
S1 S 0.13819(7) 0.25849(4) 0.22807(4) 0.04192(16) Uani 0.9129(12) 1 d D U P A 1
S1A S 0.1972(7) 0.3039(4) 0.1856(4) 0.04192(16) Uani 0.0871(12) 1 d D U P A 2
O1 O 0.50799(17) 0.35874(9) 0.27774(9) 0.0390(3) Uani 1 1 d . . . . .
O2 O 0.2533(2) 0.32565(8) 0.48095(11) 0.0453(4) Uani 1 1 d . . . . .
O3 O 0.4071(2) 0.21788(9) 0.36003(11) 0.0502(4) Uani 1 1 d . . . . .
O4 O 0.5683(2) 0.33031(10) 0.46659(11) 0.0522(4) Uani 1 1 d . . . . .
O5 O 0.19001(18) 0.32914(9) 0.29028(10) 0.0436(4) Uani 1 1 d D . . . .
O6 O 0.7003(2) 0.64563(10) 0.04941(12) 0.0617(5) Uani 1 1 d . . . . .
O7 O 0.8009(2) 0.53731(10) -0.05929(11) 0.0517(4) Uani 1 1 d . . . . .
N1 N 0.36706(19) 0.45206(10) 0.37936(11) 0.0340(4) Uani 1 1 d . . . . .
N2 N 0.4298(2) 0.49056(10) 0.30397(11) 0.0387(4) Uani 1 1 d . . . . .
C1 C 0.6382(5) 0.70839(17) 0.1040(2) 0.0854(11) Uani 1 1 d . . . . .
H1A H 0.660213 0.760359 0.077444 0.128 Uiso 1 1 calc R U . . .
H1B H 0.685201 0.705624 0.166411 0.128 Uiso 1 1 calc R U . . .
H1C H 0.527104 0.701531 0.105107 0.128 Uiso 1 1 calc R U . . .
C2 C 0.8576(3) 0.47856(17) -0.12249(17) 0.0595(7) Uani 1 1 d . . . . .
H2A H 0.898743 0.506140 -0.174282 0.089 Uiso 1 1 calc R U . . .
H2B H 0.773363 0.443587 -0.144593 0.089 Uiso 1 1 calc R U . . .
H2C H 0.938602 0.446629 -0.090910 0.089 Uiso 1 1 calc R U . . .
C3 C 0.6736(3) 0.56724(13) 0.07486(15) 0.0405(5) Uani 1 1 d . . . . .
C4 C 0.7288(2) 0.50779(13) 0.01493(14) 0.0381(4) Uani 1 1 d . . . . .
C5 C 0.6003(2) 0.54422(13) 0.15276(14) 0.0397(5) Uani 1 1 d . . . . .
H5 H 0.564562 0.583658 0.192490 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7069(3) 0.42677(13) 0.03433(15) 0.0421(5) Uani 1 1 d . . . . .
H6 H 0.742526 0.387188 -0.005265 0.050 Uiso 1 1 calc R U . . .
C7 C 0.6321(2) 0.40383(13) 0.11270(14) 0.0409(5) Uani 1 1 d . . . . .
H7 H 0.617312 0.348908 0.125014 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5793(2) 0.46167(12) 0.17253(13) 0.0345(4) Uani 1 1 d . . . . .
C9 C 0.5013(2) 0.43713(12) 0.25596(13) 0.0346(4) Uani 1 1 d . . . . .
C10 C 0.2981(3) 0.49789(13) 0.43611(14) 0.0390(5) Uani 1 1 d . . . . .
H10 H 0.294234 0.553492 0.424156 0.047 Uiso 1 1 calc R U . . .
C11 C 0.2261(2) 0.46818(13) 0.51736(14) 0.0376(4) Uani 1 1 d . . . . .
C12 C 0.2084(2) 0.38532(13) 0.53751(14) 0.0383(4) Uani 1 1 d . . . . .
C13 C 0.1372(3) 0.36238(16) 0.61731(16) 0.0512(6) Uani 1 1 d . . . . .
H13 H 0.126553 0.307447 0.631090 0.061 Uiso 1 1 calc R U . . .
C14 C 0.0822(3) 0.42002(17) 0.67615(17) 0.0575(6) Uani 1 1 d . . . . .
H14 H 0.035291 0.403750 0.729504 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0961(3) 0.50213(16) 0.65655(17) 0.0563(6) Uani 1 1 d . . . . .
H15 H 0.057675 0.541045 0.695963 0.068 Uiso 1 1 calc R U . . .
C16 C 0.1675(3) 0.52535(15) 0.57803(16) 0.0496(6) Uani 1 1 d . . . . .
H16 H 0.177002 0.580470 0.564931 0.059 Uiso 1 1 calc R U . . .
C17 C 0.2753(3) 0.2520(2) 0.14182(19) 0.0563(7) Uani 0.9129(12) 1 d D U P A 1
H17A H 0.288056 0.304690 0.114459 0.084 Uiso 0.9129(12) 1 calc R U P A 1
H17B H 0.238296 0.214236 0.094480 0.084 Uiso 0.9129(12) 1 calc R U P A 1
H17C H 0.373959 0.233690 0.169760 0.084 Uiso 0.9129(12) 1 calc R U P A 1
C17A C 0.237(4) 0.2055(12) 0.168(2) 0.0563(7) Uani 0.0871(12) 1 d D U P A 2
H17D H 0.160676 0.172329 0.195836 0.084 Uiso 0.0871(12) 1 calc R U P A 2
H17E H 0.339253 0.193023 0.196677 0.084 Uiso 0.0871(12) 1 calc R U P A 2
H17F H 0.235377 0.194711 0.102758 0.084 Uiso 0.0871(12) 1 calc R U P A 2
C18 C -0.0214(4) 0.2982(3) 0.1583(3) 0.0681(14) Uani 0.9129(12) 1 d D U P A 1
H18A H -0.099378 0.317820 0.197560 0.102 Uiso 0.9129(12) 1 calc R U P A 1
H18B H -0.065451 0.256175 0.118305 0.102 Uiso 0.9129(12) 1 calc R U P A 1
H18C H 0.013892 0.342167 0.121181 0.102 Uiso 0.9129(12) 1 calc R U P A 1
C18A C 0.011(3) 0.320(3) 0.131(3) 0.053(11) Uani 0.0871(12) 1 d D U P A 2
H18D H -0.066629 0.309281 0.173799 0.080 Uiso 0.0871(12) 1 calc R U P A 2
H18E H -0.003696 0.284628 0.078017 0.080 Uiso 0.0871(12) 1 calc R U P A 2
H18F H 0.002772 0.375752 0.110275 0.080 Uiso 0.0871(12) 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 O1 1.9998(14) . ?
Mo1 O2 1.9314(15) . ?
Mo1 O3 1.7060(16) . ?
Mo1 O4 1.6928(16) . ?
Mo1 O5 2.3061(15) . ?
Mo1 N1 2.2363(17) . ?
S1 O5 1.5143(15) . ?
S1 C17 1.770(3) . ?
S1 C18 1.766(3) . ?
S1A O5 1.568(6) . ?
S1A C17A 1.676(17) . ?
S1A C18A 1.750(17) . ?
O1 C9 1.326(2) . ?
O2 C12 1.347(3) . ?
O6 C1 1.422(3) . ?
O6 C3 1.363(3) . ?
O7 C2 1.434(3) . ?
O7 C4 1.360(2) . ?
N1 N2 1.395(2) . ?
N1 C10 1.285(3) . ?
N2 C9 1.297(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.407(3) . ?
C3 C5 1.375(3) . ?
C4 C6 1.376(3) . ?
C5 H5 0.9300 . ?
C5 C8 1.400(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.388(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.380(3) . ?
C8 C9 1.470(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.444(3) . ?
C11 C12 1.403(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.389(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(3) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 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
O1 Mo1 O5 80.34(6) . . ?
O1 Mo1 N1 71.70(6) . . ?
O2 Mo1 O1 151.07(6) . . ?
O2 Mo1 O5 80.82(6) . . ?
O2 Mo1 N1 82.47(6) . . ?
O3 Mo1 O1 96.22(7) . . ?
O3 Mo1 O2 103.84(7) . . ?
O3 Mo1 O5 85.13(7) . . ?
O3 Mo1 N1 158.64(7) . . ?
O4 Mo1 O1 96.95(7) . . ?
O4 Mo1 O2 97.21(8) . . ?
O4 Mo1 O3 106.19(8) . . ?
O4 Mo1 O5 168.62(7) . . ?
O4 Mo1 N1 92.99(7) . . ?
N1 Mo1 O5 75.65(6) . . ?
O5 S1 C17 106.17(12) . . ?
O5 S1 C18 103.75(19) . . ?
C18 S1 C17 98.59(19) . . ?
O5 S1A C17A 114.8(11) . . ?
O5 S1A C18A 107.4(14) . . ?
C17A S1A C18A 105.7(15) . . ?
C9 O1 Mo1 120.23(13) . . ?
C12 O2 Mo1 133.80(13) . . ?
S1 O5 Mo1 120.40(9) . . ?
S1A O5 Mo1 120.0(2) . . ?
C3 O6 C1 117.42(18) . . ?
C4 O7 C2 116.76(18) . . ?
N2 N1 Mo1 115.76(12) . . ?
C10 N1 Mo1 127.57(14) . . ?
C10 N1 N2 116.58(17) . . ?
C9 N2 N1 109.20(16) . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C2 H2A 109.5 . . ?
O7 C2 H2B 109.5 . . ?
O7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O6 C3 C4 114.95(18) . . ?
O6 C3 C5 125.01(19) . . ?
C5 C3 C4 120.03(19) . . ?
O7 C4 C3 115.09(18) . . ?
O7 C4 C6 125.47(19) . . ?
C6 C4 C3 119.44(19) . . ?
C3 C5 H5 119.8 . . ?
C3 C5 C8 120.30(19) . . ?
C8 C5 H5 119.8 . . ?
C4 C6 H6 119.8 . . ?
C4 C6 C7 120.3(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.7 . . ?
C5 C8 C9 120.25(18) . . ?
C7 C8 C5 119.23(18) . . ?
C7 C8 C9 120.52(18) . . ?
O1 C9 C8 116.41(18) . . ?
N2 C9 O1 123.09(18) . . ?
N2 C9 C8 120.49(18) . . ?
N1 C10 H10 118.1 . . ?
N1 C10 C11 123.88(19) . . ?
C11 C10 H10 118.1 . . ?
C12 C11 C10 123.65(19) . . ?
C16 C11 C10 118.0(2) . . ?
C16 C11 C12 118.29(19) . . ?
O2 C12 C11 122.81(18) . . ?
O2 C12 C13 117.5(2) . . ?
C13 C12 C11 119.6(2) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.7(2) . . ?
C15 C16 H16 119.1 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1A C17A H17D 109.5 . . ?
S1A C17A H17E 109.5 . . ?
S1A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1A C18A H18D 109.5 . . ?
S1A C18A H18E 109.5 . . ?
S1A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C9 N2 -1.6(3) . . . . ?
Mo1 O1 C9 C8 178.85(12) . . . . ?
Mo1 O2 C12 C11 26.8(3) . . . . ?
Mo1 O2 C12 C13 -155.33(17) . . . . ?
Mo1 N1 N2 C9 0.2(2) . . . . ?
Mo1 N1 C10 C11 -3.8(3) . . . . ?
O2 C12 C13 C14 -177.2(2) . . . . ?
O6 C3 C4 O7 0.1(3) . . . . ?
O6 C3 C4 C6 -179.7(2) . . . . ?
O6 C3 C5 C8 -179.8(2) . . . . ?
O7 C4 C6 C7 179.7(2) . . . . ?
N1 N2 C9 O1 0.9(3) . . . . ?
N1 N2 C9 C8 -179.63(16) . . . . ?
N1 C10 C11 C12 -7.4(3) . . . . ?
N1 C10 C11 C16 174.3(2) . . . . ?
N2 N1 C10 C11 179.70(18) . . . . ?
C1 O6 C3 C4 176.0(3) . . . . ?
C1 O6 C3 C5 -4.6(4) . . . . ?
C2 O7 C4 C3 -179.5(2) . . . . ?
C2 O7 C4 C6 0.4(3) . . . . ?
C3 C4 C6 C7 -0.4(3) . . . . ?
C3 C5 C8 C7 -0.4(3) . . . . ?
C3 C5 C8 C9 179.82(19) . . . . ?
C4 C3 C5 C8 -0.4(3) . . . . ?
C4 C6 C7 C8 -0.4(3) . . . . ?
C5 C3 C4 O7 -179.3(2) . . . . ?
C5 C3 C4 C6 0.8(3) . . . . ?
C5 C8 C9 O1 -169.59(18) . . . . ?
C5 C8 C9 N2 10.9(3) . . . . ?
C6 C7 C8 C5 0.8(3) . . . . ?
C6 C7 C8 C9 -179.42(19) . . . . ?
C7 C8 C9 O1 10.6(3) . . . . ?
C7 C8 C9 N2 -168.94(19) . . . . ?
C10 N1 N2 C9 177.04(18) . . . . ?
C10 C11 C12 O2 -2.0(3) . . . . ?
C10 C11 C12 C13 -179.8(2) . . . . ?
C10 C11 C16 C15 179.5(2) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C11 0.1(4) . . . . ?
C16 C11 C12 O2 176.4(2) . . . . ?
C16 C11 C12 C13 -1.5(3) . . . . ?
C17 S1 O5 Mo1 -71.84(15) . . . . ?
C17A S1A O5 Mo1 62.8(13) . . . . ?
C18 S1 O5 Mo1 -175.20(17) . . . . ?
C18A S1A O5 Mo1 -180.0(16) . . . . ?

_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 1.423
_oxdiff_exptl_absorpt_empirical_full_min 0.801
####################################################################### 
# 
# 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_dm-cloh_auto
_database_code_depnum_ccdc_archive 'CCDC 2494734'
loop_
_audit_author_name
_audit_author_address
'Lata Rana'
;SVNIT Surat
India
;
_audit_update_record             
;
2025-10-12 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_audit_creation_date             2025-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H19 Cl Mo N2 O7 S'
_chemical_formula_sum            'C18 H19 Cl Mo N2 O7 S'
_chemical_formula_weight         538.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4494(2)
_cell_length_b                   11.4162(3)
_cell_length_c                   12.3491(3)
_cell_angle_alpha                65.537(2)
_cell_angle_beta                 79.809(2)
_cell_angle_gamma                83.735(2)
_cell_volume                     1066.30(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15258
_cell_measurement_temperature    293
_cell_measurement_theta_max      68.0530
_cell_measurement_theta_min      3.9500
_shelx_estimated_absorpt_T_max   0.346
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    7.487
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20146
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.088
_diffrn_reflns_theta_min         3.975
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  43.00   0.50    0.20    --   40.83  87.00 179.92   64
  2  ω      8.00  35.00   0.50    0.20    --   40.83  94.00 121.66   54
  3  ω     11.00  43.00   0.50    0.20    --   40.83  85.00-105.46   64
  4  ω     12.00  43.00   0.50    0.20    --   40.83  84.00-141.81   62
  5  ω     79.00 162.00   0.50    0.20    --   96.04  42.00-120.00  166
  6  ω     72.00 164.00   0.50    0.20    --   96.04  68.00 -90.00  184
  7  ω     74.00 163.00   0.50    0.20    --   96.04  59.00 -60.00  178
  8  ω     14.00 110.00   0.50    0.20    --   40.83  77.00 -30.00  192
  9  ω     14.00 110.00   0.50    0.20    --   40.83  77.00  30.00  192
 10  ω     72.00 164.00   0.50    0.20    --   96.04  68.00 150.00  184
 11  ω     74.00 163.00   0.50    0.20    --   96.04  59.00 120.00  178
 12  ω     77.00 163.00   0.50    0.20    --   96.04  50.00  90.00  172
 13  ω     74.00 163.00   0.50    0.20    --   96.04  59.00  60.00  178
 14  ω     77.00 163.00   0.50    0.20    --   96.04  50.00  30.00  172
 15  ω     79.00 162.00   0.50    0.20    --   96.04  42.00   0.00  166
 16  ω     79.00 162.00   0.50    0.20    --   96.04  42.00-150.00  166
 17  ω    105.00 170.00   0.50    0.20    --   96.04  96.00 -30.00  130
 18  ω     99.00 160.00   0.50    0.20    --   96.04 117.00 -60.00  122
 19  ω     81.00 164.00   0.50    0.20    --   96.04 145.00-180.00  166
 20  ω    105.00 170.00   0.50    0.20    --   96.04  96.00 120.00  130
 21  ω     99.00 160.00   0.50    0.20    --   96.04 117.00 150.00  122
 22  ω     81.00 164.00   0.50    0.20    --   96.04 145.00 150.00  166
 23  ω     81.00 164.00   0.50    0.20    --   96.04 145.00 -60.00  166
 24  ω    106.00 169.00   0.50    0.20    --   96.04  97.00-124.00  126
 25  ω     27.00 105.00   0.50    0.20    --   96.04 -77.00-180.00  156
 26  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00-150.00  110
 27  ω     28.00  68.00   0.50    0.20    --   96.04 -59.00-120.00   80
 28  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 -30.00   56
 29  ω     28.00  83.00   0.50    0.20    --   96.04 -68.00  30.00  110
 30  ω     28.00  68.00   0.50    0.20    --   96.04 -59.00 120.00   80
 31  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 120.00   56
 32  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  90.00   56
 33  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00  30.00   56
 34  ω     29.00  57.00   0.50    0.20    --   96.04 -50.00 -60.00   56
 35  ω    -35.00  24.00   0.50    0.20    --   40.83 -11.00 -30.00  118
 36  ω     -7.00  74.00   0.50    0.20    --   40.83 -97.00 127.00  162
 37  ω     41.00 100.00   0.50    0.20    --   40.83-138.00  90.00  118
 38  ω     41.00 100.00   0.50    0.20    --   40.83-138.00  60.00  118
 39  ω     44.00 127.00   0.50    0.20    --   96.04-145.00 150.00  166
 40  ω     44.00 127.00   0.50    0.20    --   96.04-145.00  60.00  166
 41  ω     23.00 106.00   0.50    0.20    --   96.04 -97.00 127.00  166
 42  ω     44.00 127.00   0.50    0.20    --   96.04-145.00   0.00  166
 43  ω     23.00 106.00   0.50    0.20    --   96.04 -96.00 -30.00  166
 44  ω     32.00 110.00   0.50    0.20    --   96.04-117.00 -60.00  156
 45  ω     32.00 110.00   0.50    0.20    --   96.04-117.00-120.00  156
 46  ω     44.00 127.00   0.50    0.20    --   96.04-145.00-150.00  166
 47  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00-150.00  118
 48  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00 -30.00  118
 49  ω    -28.00  31.00   0.50    0.20    --  -40.83  21.00  30.00  118
 50  ω    -37.00  27.00   0.50    0.20    --  -40.83  32.00  90.00  128
 51  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 150.00   64
 52  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  60.00   64
 53  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00   0.00   64
 54  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 -90.00   64
 55  ω    -81.00  -9.00   0.50    0.20    --  -82.50  97.00-124.00  144
 56  ω    -74.00  29.00   0.50    0.20    --  -40.83  97.00-124.00  206
 57  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -60.00  182
 58  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00 -90.00  182
 59  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  30.00  182
 60  ω   -109.00 -14.00   0.50    0.20    --  -40.83 -77.00   0.00  190
 61  ω   -108.00 -17.00   0.50    0.20    --  -40.83 -65.00  90.00  182
 62  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 120.00  166
 63  ω   -107.00 -24.00   0.50    0.20    --  -40.83 -43.00 150.00  166
 64  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00  30.00  174
 65  ω   -108.00 -21.00   0.50    0.20    --  -40.83 -54.00-150.00  174
 66  ω   -153.00 -68.00   0.50    0.20    --  -82.50 -25.00  90.00  170
 67  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 168.97  192
 68  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00   0.00  192
 69  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -30.00  192
 70  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-120.00  192
 71  ω   -153.00 -78.00   0.50    0.20    --  -82.50 -87.00-150.00  150
 72  ω   -155.00 -84.00   0.50    0.20    --  -82.50 -97.00 127.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0330787000
_diffrn_orient_matrix_UB_12      -0.0383088000
_diffrn_orient_matrix_UB_13      0.1293413000
_diffrn_orient_matrix_UB_21      -0.1064098000
_diffrn_orient_matrix_UB_22      0.1158947000
_diffrn_orient_matrix_UB_23      0.0069425000
_diffrn_orient_matrix_UB_31      -0.1481735000
_diffrn_orient_matrix_UB_32      -0.0843522000
_diffrn_orient_matrix_UB_33      0.0491284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_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                3697
_reflns_number_total             3872
_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 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0019(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.3656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C14(H14), C16(H16)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24224(2) 0.26132(2) 0.44510(2) 0.03938(10) Uani 1 1 d . . . . .
Cl1 Cl -0.19465(12) 0.33103(9) 0.98958(7) 0.0794(3) Uani 1 1 d . . . . .
S1 S 0.64394(8) 0.24698(6) 0.45892(6) 0.04873(17) Uani 1 1 d . . . . .
O1 O 0.3817(2) 0.39192(17) 0.31272(16) 0.0465(4) Uani 1 1 d . . . . .
O2 O 0.1607(2) 0.17828(16) 0.61347(16) 0.0461(4) Uani 1 1 d . . . . .
O3 O 0.3050(3) 0.13608(18) 0.40510(18) 0.0561(5) Uani 1 1 d . . . . .
O4 O 0.0654(2) 0.3157(2) 0.39063(19) 0.0588(5) Uani 1 1 d . . . . .
O5 O 0.4753(2) 0.21717(18) 0.52630(15) 0.0445(4) Uani 1 1 d . . . . .
O6 O 0.6576(2) 0.92227(17) 0.08164(16) 0.0489(4) Uani 1 1 d . . . . .
O7 O 0.7990(2) 0.84348(19) -0.08028(16) 0.0521(5) Uani 1 1 d . . . . .
N1 N 0.2501(2) 0.43000(18) 0.49276(18) 0.0375(4) Uani 1 1 d . . . . .
N2 N 0.3396(3) 0.53315(19) 0.40652(18) 0.0420(5) Uani 1 1 d . . . . .
C1 C 0.5676(4) 0.9748(3) 0.1612(3) 0.0539(7) Uani 1 1 d . . . . .
H1A H 0.593319 1.063236 0.134372 0.081 Uiso 1 1 calc R U . . .
H1B H 0.594138 0.926874 0.240824 0.081 Uiso 1 1 calc R U . . .
H1C H 0.454677 0.969704 0.162145 0.081 Uiso 1 1 calc R U . . .
C2 C 0.8685(5) 0.8052(4) -0.1752(3) 0.0695(9) Uani 1 1 d . . . . .
H2A H 0.925182 0.875441 -0.239122 0.104 Uiso 1 1 calc R U . . .
H2B H 0.784943 0.781516 -0.204964 0.104 Uiso 1 1 calc R U . . .
H2C H 0.942063 0.732810 -0.145443 0.104 Uiso 1 1 calc R U . . .
C3 C 0.6272(3) 0.7990(2) 0.1027(2) 0.0398(5) Uani 1 1 d . . . . .
C4 C 0.7045(3) 0.7569(3) 0.0134(2) 0.0423(5) Uani 1 1 d . . . . .
C5 C 0.5317(3) 0.7172(2) 0.2014(2) 0.0398(5) Uani 1 1 d . . . . .
H5 H 0.483253 0.744240 0.261315 0.048 Uiso 1 1 calc R U . . .
C6 C 0.6796(4) 0.6348(3) 0.0249(3) 0.0565(7) Uani 1 1 d . . . . .
H6 H 0.729161 0.606979 -0.034230 0.068 Uiso 1 1 calc R U . . .
C7 C 0.5812(4) 0.5532(3) 0.1239(3) 0.0552(7) Uani 1 1 d . . . . .
H7 H 0.565203 0.471006 0.130594 0.066 Uiso 1 1 calc R U . . .
C8 C 0.5069(3) 0.5927(2) 0.2125(2) 0.0416(5) Uani 1 1 d . . . . .
C9 C 0.4024(3) 0.5043(2) 0.3165(2) 0.0409(5) Uani 1 1 d . . . . .
C10 C 0.1789(3) 0.4440(2) 0.5874(2) 0.0414(5) Uani 1 1 d . . . . .
H10 H 0.187731 0.521930 0.592519 0.050 Uiso 1 1 calc R U . . .
C11 C 0.0855(3) 0.3459(2) 0.6869(2) 0.0392(5) Uani 1 1 d . . . . .
C12 C 0.0806(3) 0.2189(2) 0.6969(2) 0.0401(5) Uani 1 1 d . . . . .
C13 C -0.0073(3) 0.1295(3) 0.7981(2) 0.0513(6) Uani 1 1 d . . . . .
H13 H -0.008319 0.045049 0.805609 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0926(3) 0.1631(3) 0.8873(2) 0.0555(7) Uani 1 1 d . . . . .
H14 H -0.152536 0.102806 0.953674 0.067 Uiso 1 1 calc R U . . .
C15 C -0.0878(3) 0.2878(3) 0.8768(2) 0.0506(6) Uani 1 1 d . . . . .
C16 C 0.0003(3) 0.3785(3) 0.7792(2) 0.0482(6) Uani 1 1 d . . . . .
H16 H 0.003233 0.461641 0.774537 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7656(3) 0.1552(3) 0.5709(3) 0.0601(8) Uani 1 1 d . . . . .
H17A H 0.762367 0.195619 0.625774 0.090 Uiso 1 1 calc R U . . .
H17B H 0.874549 0.150275 0.533724 0.090 Uiso 1 1 calc R U . . .
H17C H 0.725976 0.069967 0.614032 0.090 Uiso 1 1 calc R U . . .
C18 C 0.6847(4) 0.1571(4) 0.3676(3) 0.0689(9) Uani 1 1 d . . . . .
H18A H 0.663598 0.068089 0.416544 0.103 Uiso 1 1 calc R U . . .
H18B H 0.795456 0.164723 0.331328 0.103 Uiso 1 1 calc R U . . .
H18C H 0.616850 0.190018 0.305840 0.103 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O1 1.9917(18) . ?
Mo1 O2 1.9236(18) . ?
Mo1 O3 1.7019(19) . ?
Mo1 O4 1.697(2) . ?
Mo1 O5 2.2806(17) . ?
Mo1 N1 2.245(2) . ?
Cl1 C15 1.739(3) . ?
S1 O5 1.5133(18) . ?
S1 C17 1.771(3) . ?
S1 C18 1.786(3) . ?
O1 C9 1.335(3) . ?
O2 C12 1.347(3) . ?
O6 C1 1.424(3) . ?
O6 C3 1.366(3) . ?
O7 C2 1.427(3) . ?
O7 C4 1.360(3) . ?
N1 N2 1.401(3) . ?
N1 C10 1.279(3) . ?
N2 C9 1.297(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 C4 1.410(3) . ?
C3 C5 1.372(3) . ?
C4 C6 1.377(4) . ?
C5 H5 0.9300 . ?
C5 C8 1.407(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.377(4) . ?
C8 C9 1.472(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.448(3) . ?
C11 C12 1.408(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.392(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(4) . ?
C15 C16 1.377(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
O1 Mo1 O5 80.05(7) . . ?
O1 Mo1 N1 71.64(7) . . ?
O2 Mo1 O1 149.48(8) . . ?
O2 Mo1 O5 79.30(7) . . ?
O2 Mo1 N1 82.28(7) . . ?
O3 Mo1 O1 96.61(9) . . ?
O3 Mo1 O2 103.54(9) . . ?
O3 Mo1 O5 84.61(8) . . ?
O3 Mo1 N1 160.48(9) . . ?
O4 Mo1 O1 97.52(9) . . ?
O4 Mo1 O2 99.14(9) . . ?
O4 Mo1 O3 104.86(10) . . ?
O4 Mo1 O5 170.48(9) . . ?
O4 Mo1 N1 92.36(9) . . ?
N1 Mo1 O5 78.13(7) . . ?
O5 S1 C17 102.63(13) . . ?
O5 S1 C18 107.05(14) . . ?
C17 S1 C18 99.18(17) . . ?
C9 O1 Mo1 120.67(16) . . ?
C12 O2 Mo1 134.74(15) . . ?
S1 O5 Mo1 126.91(10) . . ?
C3 O6 C1 116.9(2) . . ?
C4 O7 C2 116.4(2) . . ?
N2 N1 Mo1 115.66(15) . . ?
C10 N1 Mo1 127.58(17) . . ?
C10 N1 N2 116.7(2) . . ?
C9 N2 N1 109.1(2) . . ?
O6 C1 H1A 109.5 . . ?
O6 C1 H1B 109.5 . . ?
O6 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O7 C2 H2A 109.5 . . ?
O7 C2 H2B 109.5 . . ?
O7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O6 C3 C4 114.7(2) . . ?
O6 C3 C5 125.4(2) . . ?
C5 C3 C4 119.9(2) . . ?
O7 C4 C3 116.0(2) . . ?
O7 C4 C6 124.6(2) . . ?
C6 C4 C3 119.4(2) . . ?
C3 C5 H5 119.8 . . ?
C3 C5 C8 120.3(2) . . ?
C8 C5 H5 119.8 . . ?
C4 C6 H6 119.8 . . ?
C4 C6 C7 120.5(3) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C5 C8 C9 121.2(2) . . ?
C7 C8 C5 119.2(2) . . ?
C7 C8 C9 119.6(2) . . ?
O1 C9 C8 115.2(2) . . ?
N2 C9 O1 122.9(2) . . ?
N2 C9 C8 121.9(2) . . ?
N1 C10 H10 118.0 . . ?
N1 C10 C11 124.1(2) . . ?
C11 C10 H10 118.0 . . ?
C12 C11 C10 123.2(2) . . ?
C16 C11 C10 118.1(2) . . ?
C16 C11 C12 118.7(2) . . ?
O2 C12 C11 122.9(2) . . ?
O2 C12 C13 117.8(2) . . ?
C13 C12 C11 119.3(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.5 . . ?
C13 C14 C15 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 Cl1 119.2(2) . . ?
C16 C15 Cl1 119.4(2) . . ?
C16 C15 C14 121.3(3) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo1 O1 C9 N2 2.6(3) . . . . ?
Mo1 O1 C9 C8 -179.34(16) . . . . ?
Mo1 O2 C12 C11 -23.6(4) . . . . ?
Mo1 O2 C12 C13 157.93(19) . . . . ?
Mo1 N1 N2 C9 -1.4(2) . . . . ?
Mo1 N1 C10 C11 4.1(4) . . . . ?
Cl1 C15 C16 C11 -179.2(2) . . . . ?
O2 C12 C13 C14 -179.9(2) . . . . ?
O6 C3 C4 O7 0.5(3) . . . . ?
O6 C3 C4 C6 -178.9(2) . . . . ?
O6 C3 C5 C8 178.9(2) . . . . ?
O7 C4 C6 C7 179.9(3) . . . . ?
N1 N2 C9 O1 -0.6(3) . . . . ?
N1 N2 C9 C8 -178.5(2) . . . . ?
N1 C10 C11 C12 8.6(4) . . . . ?
N1 C10 C11 C16 -173.5(2) . . . . ?
N2 N1 C10 C11 -178.1(2) . . . . ?
C1 O6 C3 C4 172.7(2) . . . . ?
C1 O6 C3 C5 -8.0(4) . . . . ?
C2 O7 C4 C3 -175.7(3) . . . . ?
C2 O7 C4 C6 3.6(4) . . . . ?
C3 C4 C6 C7 -0.8(4) . . . . ?
C3 C5 C8 C7 0.9(4) . . . . ?
C3 C5 C8 C9 -178.8(2) . . . . ?
C4 C3 C5 C8 -1.8(4) . . . . ?
C4 C6 C7 C8 -0.1(5) . . . . ?
C5 C3 C4 O7 -178.9(2) . . . . ?
C5 C3 C4 C6 1.8(4) . . . . ?
C5 C8 C9 O1 176.3(2) . . . . ?
C5 C8 C9 N2 -5.6(4) . . . . ?
C6 C7 C8 C5 0.1(4) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 O1 -3.4(4) . . . . ?
C7 C8 C9 N2 174.7(3) . . . . ?
C10 N1 N2 C9 -179.5(2) . . . . ?
C10 C11 C12 O2 -1.0(4) . . . . ?
C10 C11 C12 C13 177.4(2) . . . . ?
C10 C11 C16 C15 -178.8(2) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C12 C11 C16 C15 -0.8(4) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
C13 C14 C15 Cl1 -179.7(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C16 C11 C12 O2 -179.0(2) . . . . ?
C16 C11 C12 C13 -0.5(4) . . . . ?
C17 S1 O5 Mo1 -166.84(14) . . . . ?
C18 S1 O5 Mo1 -62.97(18) . . . . ?

_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 4.413
_oxdiff_exptl_absorpt_empirical_full_min 0.625
