# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_DD_2022_24_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2365489'
loop_
_audit_author_name
_audit_author_address
'SANGITA MAJI'
;THE UNIVERSITY OF BURDWAN
India
;
_audit_update_record             
;
2024-06-25 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Mo N O S'
_chemical_formula_weight         171.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9045(9)
_cell_length_b                   10.4697(8)
_cell_length_c                   14.7351(12)
_cell_angle_alpha                72.154(5)
_cell_angle_beta                 85.084(5)
_cell_angle_gamma                65.666(5)
_cell_volume                     1323.8(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.215
_exptl_crystal_F_000             80
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.272
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23324
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.453
_diffrn_reflns_theta_max         28.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6571
_reflns_number_gt                5157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6571
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0931
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2685
_refine_ls_goodness_of_fit_ref   2.020
_refine_ls_restrained_S_all      2.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.41356(6) 0.66259(5) 0.68906(3) 0.0421(2) Uani 1 1 d . . . . .
S002 S 0.5079(3) 0.9531(2) 0.37996(14) 0.0602(5) Uani 1 1 d . . . . .
O1 O 0.6255(5) 0.4940(4) 0.6475(3) 0.0411(9) Uani 1 1 d . . . . .
O004 O 0.3931(5) 0.4934(5) 0.7750(3) 0.0436(10) Uani 1 1 d . . . . .
O005 O 0.4402(6) 0.7761(4) 0.5551(3) 0.0483(11) Uani 1 1 d . . . . .
N006 N 0.3320(5) 0.5881(5) 0.5849(3) 0.0349(10) Uani 1 1 d . . . . .
O2 O 0.5397(6) 0.6833(5) 0.7487(3) 0.0545(12) Uani 1 1 d . . . . .
N008 N 0.3516(6) 0.6509(5) 0.4892(3) 0.0363(10) Uani 1 1 d . . . . .
H008 H 0.331078 0.628818 0.442037 0.044 Uiso 1 1 calc R U . . .
O3 O 0.2480(7) 0.7921(6) 0.7005(4) 0.0740(17) Uani 1 1 d . . . . .
C00A C 0.2433(6) 0.4221(6) 0.6989(4) 0.0344(11) Uani 1 1 d . . . . .
C00B C 0.2992(6) 0.4283(6) 0.7818(4) 0.0352(11) Uani 1 1 d . . . . .
C00C C 0.1239(7) 0.2680(6) 0.7951(4) 0.0404(13) Uani 1 1 d . . . . .
C00D C 0.2599(7) 0.3620(6) 0.8733(4) 0.0393(12) Uani 1 1 d . . . . .
C00E C 0.1599(7) 0.3371(6) 0.7082(4) 0.0372(12) Uani 1 1 d . . . . .
H00E H 0.128863 0.328218 0.653505 0.045 Uiso 1 1 calc R U . . .
C00F C 0.1743(7) 0.2854(7) 0.8768(4) 0.0427(13) Uani 1 1 d . . . . .
H00F H 0.147463 0.241847 0.936436 0.051 Uiso 1 1 calc R U . . .
C00G C 0.2711(6) 0.4960(6) 0.6035(4) 0.0331(11) Uani 1 1 d . . . . .
H00G H 0.243350 0.475766 0.552544 0.040 Uiso 1 1 calc R U . . .
C00H C 0.4056(7) 0.7476(5) 0.4818(4) 0.0375(12) Uani 1 1 d . . . . .
O4 O 0.8350(8) 0.5994(8) 0.5801(5) 0.0880(19) Uani 1 1 d . . . . .
C00J C 0.4045(7) 0.8261(6) 0.2961(4) 0.0406(13) Uani 1 1 d . . . . .
H00J H 0.361370 0.768810 0.283978 0.049 Uiso 1 1 calc R U . . .
C00K C 0.3130(9) 0.3704(8) 0.9653(4) 0.0517(16) Uani 1 1 d . . . . .
C00L C 0.0336(7) 0.1747(7) 0.8089(4) 0.0444(13) Uani 1 1 d . . . . .
C00M C 0.4327(7) 0.8282(6) 0.3891(4) 0.0376(12) Uani 1 1 d . . . . .
O5 O 0.8948(8) 0.7589(11) 0.6198(11) 0.193(6) Uani 1 1 d . . . . .
C00O C 0.4506(9) 0.9220(7) 0.2262(5) 0.0567(18) Uani 1 1 d . . . . .
H00O H 0.443850 0.932762 0.161503 0.068 Uiso 1 1 calc R U . . .
C00P C 0.5055(10) 0.9974(7) 0.2594(5) 0.061(2) Uani 1 1 d . . . . .
H00P H 0.538631 1.066284 0.220527 0.073 Uiso 1 1 calc R U . . .
C00Q C 0.0018(9) 0.1582(9) 0.7163(5) 0.0593(19) Uani 1 1 d . . . . .
H00A H -0.053660 0.098498 0.727873 0.089 Uiso 1 1 calc R U . . .
H00B H 0.093506 0.112170 0.688519 0.089 Uiso 1 1 calc R U . . .
H00C H -0.054962 0.253235 0.673286 0.089 Uiso 1 1 calc R U . . .
C00R C 0.2463(12) 0.3058(12) 1.0537(5) 0.078(3) Uani 1 1 d . . . . .
H00D H 0.140135 0.350100 1.044994 0.117 Uiso 1 1 calc R U . . .
H00H H 0.274667 0.324483 1.107410 0.117 Uiso 1 1 calc R U . . .
H00I H 0.281535 0.201778 1.065024 0.117 Uiso 1 1 calc R U . . .
C00S C -0.1129(9) 0.2453(10) 0.8524(6) 0.064(2) Uani 1 1 d . . . . .
H00K H -0.166459 0.343590 0.812231 0.096 Uiso 1 1 calc R U . . .
H00L H -0.094132 0.247778 0.914527 0.096 Uiso 1 1 calc R U . . .
H00M H -0.170713 0.189013 0.857906 0.096 Uiso 1 1 calc R U . . .
C00T C 0.1211(10) 0.0223(8) 0.8753(6) 0.070(2) Uani 1 1 d . . . . .
H00N H 0.073489 -0.041148 0.875421 0.105 Uiso 1 1 calc R U . . .
H00Q H 0.125168 0.027892 0.938811 0.105 Uiso 1 1 calc R U . . .
H00R H 0.219966 -0.016129 0.853830 0.105 Uiso 1 1 calc R U . . .
C00U C 0.2712(13) 0.5328(10) 0.9580(6) 0.080(3) Uani 1 1 d . . . . .
H00S H 0.166194 0.587404 0.944997 0.120 Uiso 1 1 calc R U . . .
H00T H 0.323108 0.573313 0.907403 0.120 Uiso 1 1 calc R U . . .
H00U H 0.298179 0.538553 1.017245 0.120 Uiso 1 1 calc R U . . .
C00V C 0.4822(10) 0.2893(12) 0.9774(6) 0.079(3) Uani 1 1 d . . . . .
H00V H 0.513787 0.276294 1.040590 0.118 Uiso 1 1 calc R U . . .
H00W H 0.526871 0.345767 0.931438 0.118 Uiso 1 1 calc R U . . .
H00$ H 0.512092 0.195028 0.967576 0.118 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
Mo01 O3 1.678(5) . ?
Mo01 O2 1.705(5) . ?
Mo01 O004 1.913(4) . ?
Mo01 O005 2.028(4) . ?
Mo01 N006 2.254(4) . ?
Mo01 O1 2.300(4) . ?
S002 C00P 1.693(8) . ?
S002 C00M 1.720(6) . ?
O004 C00B 1.343(7) . ?
O005 C00H 1.310(7) . ?
N006 C00G 1.288(7) . ?
N006 N008 1.396(6) . ?
N008 C00H 1.300(7) . ?
C00A C00B 1.413(7) . ?
C00A C00E 1.415(8) . ?
C00A C00G 1.447(7) . ?
C00B C00D 1.417(8) . ?
C00C C00E 1.363(8) . ?
C00C C00F 1.429(8) . ?
C00C C00L 1.537(8) . ?
C00D C00F 1.376(9) . ?
C00D C00K 1.535(8) . ?
C00H C00M 1.438(8) . ?
C00J C00O 1.393(9) . ?
C00J C00M 1.431(8) . ?
C00K C00R 1.507(10) . ?
C00K C00V 1.532(12) . ?
C00K C00U 1.546(11) . ?
C00L C00Q 1.501(9) . ?
C00L C00S 1.520(10) . ?
C00L C00T 1.518(10) . ?
C00O C00P 1.339(11) . ?

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
O3 Mo01 O2 105.9(3) . . ?
O3 Mo01 O004 99.3(3) . . ?
O2 Mo01 O004 102.9(2) . . ?
O3 Mo01 O005 94.8(2) . . ?
O2 Mo01 O005 98.6(2) . . ?
O004 Mo01 O005 149.88(17) . . ?
O3 Mo01 N006 95.9(2) . . ?
O2 Mo01 N006 157.0(2) . . ?
O004 Mo01 N006 80.33(16) . . ?
O005 Mo01 N006 71.82(17) . . ?
O3 Mo01 O1 170.2(2) . . ?
O2 Mo01 O1 81.8(2) . . ?
O004 Mo01 O1 84.44(17) . . ?
O005 Mo01 O1 77.89(17) . . ?
N006 Mo01 O1 75.74(16) . . ?
C00P S002 C00M 92.2(3) . . ?
C00B O004 Mo01 135.6(4) . . ?
C00H O005 Mo01 119.5(4) . . ?
C00G N006 N008 117.4(4) . . ?
C00G N006 Mo01 127.9(4) . . ?
N008 N006 Mo01 114.7(3) . . ?
C00H N008 N006 110.1(4) . . ?
C00B C00A C00E 119.4(5) . . ?
C00B C00A C00G 122.8(5) . . ?
C00E C00A C00G 117.8(5) . . ?
O004 C00B C00D 119.3(5) . . ?
O004 C00B C00A 120.5(5) . . ?
C00D C00B C00A 120.2(5) . . ?
C00E C00C C00F 116.8(5) . . ?
C00E C00C C00L 123.7(5) . . ?
C00F C00C C00L 119.5(5) . . ?
C00B C00D C00F 117.0(5) . . ?
C00B C00D C00K 122.3(6) . . ?
C00F C00D C00K 120.7(5) . . ?
C00C C00E C00A 121.8(5) . . ?
C00C C00F C00D 124.5(5) . . ?
N006 C00G C00A 123.9(5) . . ?
N008 C00H O005 123.8(5) . . ?
N008 C00H C00M 119.8(5) . . ?
O005 C00H C00M 116.5(5) . . ?
C00O C00J C00M 110.5(6) . . ?
C00R C00K C00D 113.6(6) . . ?
C00R C00K C00V 108.6(7) . . ?
C00D C00K C00V 109.3(6) . . ?
C00R C00K C00U 107.5(7) . . ?
C00D C00K C00U 109.5(6) . . ?
C00V C00K C00U 108.2(8) . . ?
C00Q C00L C00S 108.6(6) . . ?
C00Q C00L C00C 112.0(5) . . ?
C00S C00L C00C 109.9(6) . . ?
C00Q C00L C00T 107.9(6) . . ?
C00S C00L C00T 109.1(6) . . ?
C00C C00L C00T 109.2(6) . . ?
C00H C00M C00J 130.4(5) . . ?
C00H C00M S002 119.5(4) . . ?
C00J C00M S002 110.0(4) . . ?
C00P C00O C00J 114.8(6) . . ?
C00O C00P S002 112.4(5) . . ?

_refine_diff_density_max         2.904
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.214

####################################################################### 
# 
# 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_DD_2023_06_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2365810'
loop_
_audit_author_name
_audit_author_address
sangita
;THE UNIVERSITY OF BURDWAN
India
;
_audit_update_record             
;
2026-05-07 deposited with the CCDC.	2026-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C H Cl Mo N O S'
_chemical_formula_weight         206.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2019(8)
_cell_length_b                   8.5271(9)
_cell_length_c                   12.8130(13)
_cell_angle_alpha                93.903(5)
_cell_angle_beta                 92.557(5)
_cell_angle_gamma                96.706(5)
_cell_volume                     886.68(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.773
_exptl_crystal_F_000             194
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16040
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.595
_diffrn_reflns_theta_max         28.487
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4397
_reflns_number_gt                3936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4397
_refine_ls_number_parameters     228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.2638
_refine_ls_wR_factor_gt          0.2539
_refine_ls_goodness_of_fit_ref   2.235
_refine_ls_restrained_S_all      2.235
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mo01 Mo 0.21720(5) 0.34745(5) 0.29448(3) 0.0392(2) Uani 1 1 d . . . . .
S1 S 0.5262(4) 0.1119(3) 0.64430(18) 0.0823(7) Uani 1 1 d . . . . .
C1 C 0.1870(4) 0.0454(4) 0.6036(2) 0.0154(6) Uani 1 1 d . . . . .
H1 H 0.079735 0.039423 0.575476 0.018 Uiso 1 1 calc R U . . .
O004 O 0.2273(5) 0.2242(5) 0.4236(3) 0.0427(9) Uani 1 1 d . . . . .
O005 O 0.2164(5) 0.5493(5) 0.4288(3) 0.0422(9) Uani 1 1 d . . . . .
O006 O 0.3017(5) 0.5269(5) 0.2220(3) 0.0477(9) Uani 1 1 d . . . . .
N007 N 0.4751(5) 0.3798(5) 0.3624(3) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.0114(5) 0.3547(6) 0.2917(4) 0.0540(11) Uani 1 1 d . . . . .
N009 N 0.5029(5) 0.3090(5) 0.4559(3) 0.0370(9) Uani 1 1 d . . . . .
H009 H 0.595038 0.316743 0.491755 0.044 Uiso 1 1 calc R U . . .
O2 O 0.2495(7) 0.1999(7) 0.2054(4) 0.0637(12) Uani 1 1 d . . . . .
O3 O 0.3049(7) 0.6967(7) 0.0603(4) 0.0640(13) Uani 1 1 d . . . . .
C00C C 0.3654(6) 0.2291(6) 0.4794(4) 0.0369(10) Uani 1 1 d . . . . .
C00D C 0.5930(7) 0.5279(7) 0.2250(4) 0.0430(12) Uani 1 1 d . . . . .
C00E C 0.6030(6) 0.4433(7) 0.3190(4) 0.0419(11) Uani 1 1 d . . . . .
H00E H 0.706367 0.434398 0.349304 0.050 Uiso 1 1 calc R U . . .
C00F C 0.3593(7) 0.1366(6) 0.5709(4) 0.0387(10) Uani 1 1 d . . . . .
C00G C 0.4483(7) 0.5652(7) 0.1816(4) 0.0419(12) Uani 1 1 d . . . . .
C00H C 0.4488(9) 0.6587(8) 0.0927(5) 0.0521(14) Uani 1 1 d . . . . .
C00I C 0.5982(11) 0.6984(9) 0.0495(5) 0.068(2) Uani 1 1 d . . . . .
H00I H 0.600426 0.757173 -0.009024 0.081 Uiso 1 1 calc R U . . .
C00J C 0.4279(11) 0.0044(9) 0.7212(5) 0.0650(19) Uani 1 1 d . . . . .
H00J H 0.479693 -0.033860 0.778595 0.078 Uiso 1 1 calc R U . . .
C00K C 0.2650(11) -0.0293(9) 0.6994(5) 0.0639(19) Uani 1 1 d . . . . .
H00K H 0.200386 -0.095186 0.740221 0.077 Uiso 1 1 calc R U . . .
C00L C 0.7435(9) 0.5782(10) 0.1769(6) 0.0613(17) Uani 1 1 d . . . . .
H00L H 0.843446 0.557206 0.206586 0.074 Uiso 1 1 calc R U . . .
C00M C 0.0959(8) 0.6654(9) 0.4266(6) 0.0604(17) Uani 1 1 d . . . . .
H00A H 0.117627 0.732282 0.370284 0.091 Uiso 1 1 calc R U . . .
H00B H 0.105162 0.728921 0.491863 0.091 Uiso 1 1 calc R U . . .
H00C H -0.013141 0.610302 0.416210 0.091 Uiso 1 1 calc R U . . .
C00N C 0.7395(10) 0.6564(11) 0.0879(7) 0.075(2) Uani 1 1 d . . . . .
H00N H 0.835806 0.680745 0.053584 0.091 Uiso 1 1 calc R U . . .
C00O C 0.3079(12) 0.8090(12) -0.0157(6) 0.074(2) Uani 1 1 d . . . . .
H00D H 0.345724 0.764957 -0.080864 0.089 Uiso 1 1 calc R U . . .
H00F H 0.382076 0.902843 0.008171 0.089 Uiso 1 1 calc R U . . .
C00P C 0.1329(15) 0.8514(16) -0.0326(9) 0.104(4) Uani 1 1 d . . . . .
H00G H 0.071329 0.773452 -0.081243 0.157 Uiso 1 1 calc R U . . .
H00H H 0.136757 0.953564 -0.060222 0.157 Uiso 1 1 calc R U . . .
H00M H 0.080749 0.853737 0.032976 0.157 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
Mo01 O2 1.693(5) . ?
Mo01 O1 1.695(4) . ?
Mo01 O006 1.921(4) . ?
Mo01 O004 2.024(4) . ?
Mo01 N007 2.231(4) . ?
Mo01 O005 2.351(4) . ?
S1 C00J 1.576(8) . ?
S1 C00F 1.668(6) . ?
C1 C00K 1.567(8) . ?
C1 C00F 1.618(6) . ?
O004 C00C 1.307(6) . ?
O005 C00M 1.478(8) . ?
O006 C00G 1.344(7) . ?
N007 C00E 1.290(7) . ?
N007 N009 1.399(6) . ?
N009 C00C 1.306(7) . ?
O3 C00H 1.317(9) . ?
O3 C00O 1.411(8) . ?
C00C C00F 1.456(7) . ?
C00D C00G 1.368(9) . ?
C00D C00L 1.438(8) . ?
C00D C00E 1.449(8) . ?
C00G C00H 1.434(7) . ?
C00H C00I 1.383(10) . ?
C00I C00N 1.335(12) . ?
C00J C00K 1.346(12) . ?
C00L C00N 1.361(11) . ?
C00O C00P 1.531(13) . ?

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
O2 Mo01 O1 106.6(2) . . ?
O2 Mo01 O006 99.6(2) . . ?
O1 Mo01 O006 104.34(19) . . ?
O2 Mo01 O004 97.6(2) . . ?
O1 Mo01 O004 95.97(19) . . ?
O006 Mo01 O004 148.25(16) . . ?
O2 Mo01 N007 94.3(2) . . ?
O1 Mo01 N007 157.0(2) . . ?
O006 Mo01 N007 81.05(16) . . ?
O004 Mo01 N007 71.20(14) . . ?
O2 Mo01 O005 170.6(2) . . ?
O1 Mo01 O005 82.46(19) . . ?
O006 Mo01 O005 80.21(17) . . ?
O004 Mo01 O005 78.54(16) . . ?
N007 Mo01 O005 76.36(15) . . ?
C00J S1 C00F 94.1(4) . . ?
C00K C1 C00F 94.7(4) . . ?
C00C O004 Mo01 120.2(3) . . ?
C00M O005 Mo01 121.6(4) . . ?
C00G O006 Mo01 131.6(4) . . ?
C00E N007 N009 116.7(4) . . ?
C00E N007 Mo01 126.4(4) . . ?
N009 N007 Mo01 116.5(3) . . ?
C00C N009 N007 108.5(4) . . ?
C00H O3 C00O 116.0(6) . . ?
N009 C00C O004 123.5(5) . . ?
N009 C00C C00F 120.7(5) . . ?
O004 C00C C00F 115.8(4) . . ?
C00G C00D C00L 118.7(6) . . ?
C00G C00D C00E 123.3(5) . . ?
C00L C00D C00E 118.0(6) . . ?
N007 C00E C00D 123.0(5) . . ?
C00C C00F C1 120.6(4) . . ?
C00C C00F S1 123.0(4) . . ?
C1 C00F S1 116.3(3) . . ?
O006 C00G C00H 116.4(5) . . ?
O006 C00G C00D 123.3(5) . . ?
C00H C00G C00D 120.2(5) . . ?
O3 C00H C00G 115.9(6) . . ?
O3 C00H C00I 126.8(6) . . ?
C00G C00H C00I 117.3(6) . . ?
C00N C00I C00H 123.2(7) . . ?
C00K C00J S1 116.5(5) . . ?
C00J C00K C1 118.3(5) . . ?
C00N C00L C00D 120.0(7) . . ?
C00I C00N C00L 120.4(7) . . ?
O3 C00O C00P 107.7(7) . . ?

_refine_diff_density_max         3.023
_refine_diff_density_min         -2.242
_refine_diff_density_rms         0.238

