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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_mo_tkm6g270624_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2366716'
loop_
_audit_author_name
_audit_author_address
'Avik Maji'
;Jadavpur University
India
;
_audit_update_record             
;
2024-06-29 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H15 Cl N4 O3 S3, 0.6[C4H8O2]'
_chemical_formula_sum            'C22.40 H19.80 Cl N4 O4.20 S3'
_chemical_formula_weight         543.85
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_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                   10.270(2)
_cell_length_b                   10.497(2)
_cell_length_c                   13.887(3)
_cell_angle_alpha                73.266(7)
_cell_angle_beta                 81.446(7)
_cell_angle_gamma                85.763(6)
_cell_volume                     1416.8(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7947
_cell_measurement_temperature    299.18
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5703
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1327 before and 0.0638 after correction.
The Ratio of minimum to maximum transmission is 0.7650.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             562
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16779
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.110
_diffrn_reflns_theta_min         2.691
_diffrn_ambient_temperature      299.18
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4733
_reflns_number_total             6116
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      1.019
_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)+(0.0903P)²+0.6575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00D,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00E(H00E), C00H(H00H), C00L(H00L), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00V(H00V), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C)
2.d Idealised tetrahedral OH refined as rotating group:
 O006(H006)
;
_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
S001 S 0.47984(6) 0.26910(6) 0.48575(4) 0.04151(16) Uani 1 1 d . . . . .
S002 S 0.65067(6) 0.68081(6) 0.25562(5) 0.05026(18) Uani 1 1 d . . . . .
S003 S 0.45430(6) 0.86711(6) 0.13851(5) 0.05281(19) Uani 1 1 d . . . . .
Cl04 Cl 0.01691(9) 1.29452(10) -0.14085(11) 0.1238(6) Uani 1 1 d . . . . .
O005 O 0.74633(18) 0.05171(19) 0.63229(14) 0.0574(5) Uani 1 1 d . . . . .
O006 O -0.05443(18) -0.1324(2) 0.67175(17) 0.0600(5) Uani 1 1 d . . . . .
H006 H -0.103901 -0.070854 0.646567 0.090 Uiso 1 1 calc R U . . .
O007 O 0.11183(19) -0.29256(18) 0.77560(16) 0.0598(5) Uani 1 1 d . . . . .
N008 N 0.6759(2) 0.4491(2) 0.39775(15) 0.0454(5) Uani 1 1 d . . . . .
N009 N 0.7241(2) 0.2530(2) 0.51456(15) 0.0441(4) Uani 1 1 d . . . . .
H009 H 0.805058 0.273100 0.509219 0.053 Uiso 1 1 calc R U . . .
N00A N 0.4625(2) 0.5264(2) 0.34884(16) 0.0497(5) Uani 1 1 d . . . . .
N00B N 0.4056(2) 0.6330(2) 0.28253(17) 0.0515(5) Uani 1 1 d . . . . .
C00D C 0.5891(2) 0.5363(2) 0.34310(17) 0.0418(5) Uani 1 1 d . . . . .
C00E C 0.2888(2) -0.1360(2) 0.70493(17) 0.0414(5) Uani 1 1 d . . . . .
H00E H 0.349352 -0.193543 0.740990 0.050 Uiso 1 1 calc R U . . .
C00F C 0.6368(2) 0.3383(2) 0.45899(17) 0.0408(5) Uani 1 1 d . . . . .
C00G C 0.5365(2) 0.1249(2) 0.57332(17) 0.0404(5) Uani 1 1 d . . . . .
C00H C 0.4684(2) 0.0199(2) 0.63210(18) 0.0432(5) Uani 1 1 d . . . . .
H00H H 0.517512 -0.044020 0.674688 0.052 Uiso 1 1 calc R U . . .
C00I C 0.6780(2) 0.1351(2) 0.57869(18) 0.0438(5) Uani 1 1 d . . . . .
C00J C 0.2228(2) 0.9535(3) 0.0640(2) 0.0500(6) Uani 1 1 d . . . . .
C00K C 0.3304(2) -0.0111(2) 0.64064(18) 0.0424(5) Uani 1 1 d . . . . .
C00L C 0.2363(3) 0.0744(3) 0.5892(2) 0.0524(6) Uani 1 1 d . . . . .
H00L H 0.260379 0.158051 0.547443 0.063 Uiso 1 1 calc R U . . .
C00M C 0.4912(2) 0.7205(2) 0.22925(18) 0.0425(5) Uani 1 1 d . . . . .
C00N C 0.1614(2) -0.1747(2) 0.71561(18) 0.0436(5) Uani 1 1 d . . . . .
C00O C 0.1077(3) 0.0359(3) 0.5996(2) 0.0544(6) Uani 1 1 d . . . . .
H00O H 0.046513 0.094241 0.564896 0.065 Uiso 1 1 calc R U . . .
C00P C 0.0690(2) -0.0872(3) 0.66055(19) 0.0458(5) Uani 1 1 d . . . . .
C00Q C 0.2238(3) 0.9609(3) -0.0365(2) 0.0532(6) Uani 1 1 d . . . . .
H00Q H 0.267965 0.894243 -0.061796 0.064 Uiso 1 1 calc R U . . .
C00R C 0.1611(3) 1.0646(3) -0.1011(2) 0.0601(7) Uani 1 1 d . . . . .
H00R H 0.161397 1.067718 -0.168718 0.072 Uiso 1 1 calc R U . . .
C00S C 0.1934(3) -0.3758(3) 0.8442(2) 0.0650(8) Uani 1 1 d . . . . .
H00A H 0.270689 -0.404130 0.806646 0.098 Uiso 1 1 calc R U . . .
H00B H 0.145690 -0.452362 0.885298 0.098 Uiso 1 1 calc R U . . .
H00C H 0.218826 -0.327267 0.886993 0.098 Uiso 1 1 calc R U . . .
C00T C 0.0984(3) 1.1625(3) -0.0626(3) 0.0649(9) Uani 1 1 d . . . . .
C00U C 0.2834(3) 0.8372(3) 0.1358(3) 0.0730(9) Uani 1 1 d . . . . .
H00D H 0.278152 0.757672 0.114503 0.088 Uiso 1 1 calc R U . . .
H00F H 0.234970 0.822930 0.203354 0.088 Uiso 1 1 calc R U . . .
C00V C 0.1601(3) 1.0546(4) 0.1000(3) 0.0668(8) Uani 1 1 d . . . . .
H00V H 0.160096 1.051698 0.167522 0.080 Uiso 1 1 calc R U . . .
C00W C 0.0973(3) 1.1596(3) 0.0377(3) 0.0780(10) Uani 1 1 d . . . . .
H00W H 0.055037 1.227347 0.062517 0.094 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
S001 C00F 1.761(2) . ?
S001 C00G 1.769(2) . ?
S002 C00D 1.740(2) . ?
S002 C00M 1.727(2) . ?
S003 C00M 1.743(2) . ?
S003 C00U 1.814(3) . ?
Cl04 C00T 1.742(3) . ?
O005 C00I 1.225(3) . ?
O006 H006 0.8200 . ?
O006 C00P 1.358(3) . ?
O007 C00N 1.363(3) . ?
O007 C00S 1.422(3) . ?
N008 C00D 1.375(3) . ?
N008 C00F 1.279(3) . ?
N009 H009 0.8600 . ?
N009 C00F 1.375(3) . ?
N009 C00I 1.369(3) . ?
N00A N00B 1.382(3) . ?
N00A C00D 1.301(3) . ?
N00B C00M 1.303(3) . ?
C00E H00E 0.9300 . ?
C00E C00K 1.412(3) . ?
C00E C00N 1.374(3) . ?
C00G C00H 1.340(3) . ?
C00G C00I 1.479(3) . ?
C00H H00H 0.9300 . ?
C00H C00K 1.457(3) . ?
C00J C00Q 1.375(4) . ?
C00J C00U 1.497(4) . ?
C00J C00V 1.377(4) . ?
C00K C00L 1.400(3) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.384(4) . ?
C00N C00P 1.418(3) . ?
C00O H00O 0.9300 . ?
C00O C00P 1.375(4) . ?
C00Q H00Q 0.9300 . ?
C00Q C00R 1.382(4) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.368(5) . ?
C00S H00A 0.9600 . ?
C00S H00B 0.9600 . ?
C00S H00C 0.9600 . ?
C00T C00W 1.383(5) . ?
C00U H00D 0.9700 . ?
C00U H00F 0.9700 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.375(5) . ?
C00W H00W 0.9300 . ?

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
C00F S001 C00G 91.58(11) . . ?
C00M S002 C00D 86.79(11) . . ?
C00M S003 C00U 98.48(12) . . ?
C00P O006 H006 109.5 . . ?
C00N O007 C00S 117.3(2) . . ?
C00F N008 C00D 120.4(2) . . ?
C00F N009 H009 121.1 . . ?
C00I N009 H009 121.1 . . ?
C00I N009 C00F 117.9(2) . . ?
C00D N00A N00B 112.6(2) . . ?
C00M N00B N00A 112.6(2) . . ?
N008 C00D S002 118.09(18) . . ?
N00A C00D S002 113.82(17) . . ?
N00A C00D N008 128.1(2) . . ?
C00K C00E H00E 119.1 . . ?
C00N C00E H00E 119.1 . . ?
C00N C00E C00K 121.7(2) . . ?
N008 C00F S001 129.75(18) . . ?
N008 C00F N009 119.9(2) . . ?
N009 C00F S001 110.36(17) . . ?
C00H C00G S001 128.82(18) . . ?
C00H C00G C00I 121.2(2) . . ?
C00I C00G S001 109.92(17) . . ?
C00G C00H H00H 114.5 . . ?
C00G C00H C00K 131.0(2) . . ?
C00K C00H H00H 114.5 . . ?
O005 C00I N009 123.7(2) . . ?
O005 C00I C00G 126.0(2) . . ?
N009 C00I C00G 110.27(19) . . ?
C00Q C00J C00U 122.0(3) . . ?
C00Q C00J C00V 118.6(3) . . ?
C00V C00J C00U 119.4(3) . . ?
C00E C00K C00H 117.8(2) . . ?
C00L C00K C00E 117.7(2) . . ?
C00L C00K C00H 124.5(2) . . ?
C00K C00L H00L 119.6 . . ?
C00O C00L C00K 120.8(2) . . ?
C00O C00L H00L 119.6 . . ?
S002 C00M S003 120.75(14) . . ?
N00B C00M S002 114.22(18) . . ?
N00B C00M S003 125.03(19) . . ?
O007 C00N C00E 126.1(2) . . ?
O007 C00N C00P 114.6(2) . . ?
C00E C00N C00P 119.3(2) . . ?
C00L C00O H00O 119.5 . . ?
C00P C00O C00L 121.0(2) . . ?
C00P C00O H00O 119.5 . . ?
O006 C00P C00N 116.6(2) . . ?
O006 C00P C00O 123.9(2) . . ?
C00O C00P C00N 119.5(2) . . ?
C00J C00Q H00Q 119.1 . . ?
C00J C00Q C00R 121.8(3) . . ?
C00R C00Q H00Q 119.1 . . ?
C00Q C00R H00R 120.9 . . ?
C00T C00R C00Q 118.1(3) . . ?
C00T C00R H00R 120.9 . . ?
O007 C00S H00A 109.5 . . ?
O007 C00S H00B 109.5 . . ?
O007 C00S H00C 109.5 . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C00R C00T Cl04 119.8(3) . . ?
C00R C00T C00W 121.7(3) . . ?
C00W C00T Cl04 118.6(3) . . ?
S003 C00U H00D 109.6 . . ?
S003 C00U H00F 109.6 . . ?
C00J C00U S003 110.30(19) . . ?
C00J C00U H00D 109.6 . . ?
C00J C00U H00F 109.6 . . ?
H00D C00U H00F 108.1 . . ?
C00J C00V H00V 119.4 . . ?
C00W C00V C00J 121.1(3) . . ?
C00W C00V H00V 119.4 . . ?
C00T C00W H00W 120.6 . . ?
C00V C00W C00T 118.7(3) . . ?
C00V C00W H00W 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00G C00H C00K 2.2(4) . . . . ?
S001 C00G C00I O005 179.9(2) . . . . ?
S001 C00G C00I N009 0.1(2) . . . . ?
Cl04 C00T C00W C00V 179.1(2) . . . . ?
O007 C00N C00P O006 -1.9(3) . . . . ?
O007 C00N C00P C00O 178.4(2) . . . . ?
N00A N00B C00M S002 -0.2(3) . . . . ?
N00A N00B C00M S003 -179.95(18) . . . . ?
N00B N00A C00D S002 0.8(3) . . . . ?
N00B N00A C00D N008 179.8(2) . . . . ?
C00D S002 C00M S003 -179.70(16) . . . . ?
C00D S002 C00M N00B 0.6(2) . . . . ?
C00D N008 C00F S001 2.2(4) . . . . ?
C00D N008 C00F N009 -178.8(2) . . . . ?
C00D N00A N00B C00M -0.4(3) . . . . ?
C00E C00K C00L C00O -1.4(4) . . . . ?
C00E C00N C00P O006 178.1(2) . . . . ?
C00E C00N C00P C00O -1.7(4) . . . . ?
C00F S001 C00G C00H 177.3(2) . . . . ?
C00F S001 C00G C00I -0.25(17) . . . . ?
C00F N008 C00D S002 -176.26(18) . . . . ?
C00F N008 C00D N00A 4.8(4) . . . . ?
C00F N009 C00I O005 -179.6(2) . . . . ?
C00F N009 C00I C00G 0.2(3) . . . . ?
C00G S001 C00F N008 179.4(2) . . . . ?
C00G S001 C00F N009 0.36(18) . . . . ?
C00G C00H C00K C00E 175.3(2) . . . . ?
C00G C00H C00K C00L -4.5(4) . . . . ?
C00H C00G C00I O005 2.2(4) . . . . ?
C00H C00G C00I N009 -177.7(2) . . . . ?
C00H C00K C00L C00O 178.4(3) . . . . ?
C00I N009 C00F S001 -0.4(3) . . . . ?
C00I N009 C00F N008 -179.6(2) . . . . ?
C00I C00G C00H C00K 179.5(2) . . . . ?
C00J C00Q C00R C00T 0.9(4) . . . . ?
C00J C00V C00W C00T -0.1(5) . . . . ?
C00K C00E C00N O007 -179.9(2) . . . . ?
C00K C00E C00N C00P 0.2(4) . . . . ?
C00K C00L C00O C00P -0.2(4) . . . . ?
C00L C00O C00P O006 -178.0(3) . . . . ?
C00L C00O C00P C00N 1.7(4) . . . . ?
C00M S002 C00D N008 -179.9(2) . . . . ?
C00M S002 C00D N00A -0.8(2) . . . . ?
C00M S003 C00U C00J 178.1(2) . . . . ?
C00N C00E C00K C00H -178.4(2) . . . . ?
C00N C00E C00K C00L 1.4(4) . . . . ?
C00Q C00J C00U S003 90.9(3) . . . . ?
C00Q C00J C00V C00W 1.2(4) . . . . ?
C00Q C00R C00T Cl04 -179.5(2) . . . . ?
C00Q C00R C00T C00W 0.2(4) . . . . ?
C00R C00T C00W C00V -0.6(5) . . . . ?
C00S O007 C00N C00E 9.4(4) . . . . ?
C00S O007 C00N C00P -170.7(2) . . . . ?
C00U S003 C00M S002 172.68(19) . . . . ?
C00U S003 C00M N00B -7.6(3) . . . . ?
C00U C00J C00Q C00R 176.1(3) . . . . ?
C00U C00J C00V C00W -176.6(3) . . . . ?
C00V C00J C00Q C00R -1.7(4) . . . . ?
C00V C00J C00U S003 -91.4(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 60 electrons were 
found in a volume of 454Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.6[C4H8O2] per formula unit 
which account for 58 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.776 0.500 0.427 454.2 59.6 '1.2 C4H8O2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mo_tkm7f270624_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2366780'
loop_
_audit_author_name
_audit_author_address
'Avik Maji'
;Jadavpur University
India
;
_audit_update_record             
;
2024-06-29 deposited with the CCDC.	2024-07-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H12 Cl2 N4 O2 S3, 1[CH3SOCH3]'
_chemical_formula_sum            'C21 H18 Cl2 N4 O3 S4'
_chemical_formula_weight         573.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'

_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                   10.146(2)
_cell_length_b                   17.022(5)
_cell_length_c                   15.237(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.398(7)
_cell_angle_gamma                90
_cell_volume                     2579.5(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6599
_cell_measurement_temperature    298.95
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.839
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3950
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1317 before and 0.0789 after correction.
The Ratio of minimum to maximum transmission is 0.5298.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30489
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.088
_diffrn_reflns_theta_min         2.372
_diffrn_ambient_temperature      298.95
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3156
_reflns_number_total             5657
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.026
_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)+(0.0715P)²+2.7089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00U(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N00C(H00C), C00G(H00G), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00V(H00V), C00W(H00W)
2.c Idealised tetrahedral OH refined as rotating group:
 O007(H007)
;
_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
S001 S 0.47775(9) 0.47266(6) 0.36754(7) 0.0574(3) Uani 1 1 d . . . . .
S002 S 0.34439(12) 0.72766(7) 0.46590(9) 0.0740(3) Uani 1 1 d . . . . .
S003 S 0.55891(15) 0.84980(8) 0.51281(12) 0.1009(5) Uani 1 1 d . . . . .
Cl04 Cl 0.98239(14) 1.16357(9) 0.60514(11) 0.1054(5) Uani 1 1 d . . . . .
Cl05 Cl 0.64511(19) 0.99631(9) 0.36218(10) 0.1130(6) Uani 1 1 d . . . . .
O007 O 0.9801(3) 0.22477(17) 0.2909(3) 0.0795(9) Uani 1 1 d . . . . .
H007 H 1.032368 0.261998 0.299528 0.119 Uiso 1 1 calc R U . . .
N008 N 0.2962(3) 0.5800(2) 0.4120(2) 0.0636(9) Uani 1 1 d . . . . .
N009 N 0.5189(3) 0.63328(19) 0.4248(2) 0.0633(9) Uani 1 1 d . . . . .
N00A N 0.5872(4) 0.7028(2) 0.4496(3) 0.0717(10) Uani 1 1 d . . . . .
O00B O 0.1788(3) 0.3287(2) 0.3227(3) 0.1051(13) Uani 1 1 d . . . . .
N00C N 0.2246(3) 0.4562(2) 0.3663(3) 0.0719(10) Uani 1 1 d . . . . .
H00C H 0.143596 0.466895 0.371286 0.086 Uiso 1 1 calc R U . . .
C00E C 0.5910(4) 0.2966(2) 0.2993(3) 0.0580(9) Uani 1 1 d . . . . .
C00F C 0.3928(4) 0.6374(2) 0.4301(3) 0.0585(10) Uani 1 1 d . . . . .
C00G C 0.6231(4) 0.2181(2) 0.2861(3) 0.0615(10) Uani 1 1 d . . . . .
H00G H 0.555132 0.180628 0.278662 0.074 Uiso 1 1 calc R U . . .
C00H C 0.8534(4) 0.2502(2) 0.2931(3) 0.0589(10) Uani 1 1 d . . . . .
C00I C 0.4013(4) 0.3814(2) 0.3344(3) 0.0609(10) Uani 1 1 d . . . . .
C00J C 0.7518(4) 0.1949(2) 0.2838(3) 0.0640(10) Uani 1 1 d . . . . .
H00J H 0.770604 0.142217 0.276025 0.077 Uiso 1 1 calc R U . . .
C00K C 0.3245(4) 0.5108(3) 0.3853(3) 0.0589(10) Uani 1 1 d . . . . .
C00L C 0.4550(4) 0.3158(3) 0.3079(3) 0.0654(11) Uani 1 1 d . . . . .
H00L H 0.393736 0.275093 0.292137 0.078 Uiso 1 1 calc R U . . .
C00M C 0.8245(4) 0.3291(2) 0.3035(3) 0.0663(11) Uani 1 1 d . . . . .
H00M H 0.892141 0.366627 0.308370 0.080 Uiso 1 1 calc R U . . .
C00N C 0.6955(4) 0.3511(2) 0.3067(3) 0.0687(12) Uani 1 1 d . . . . .
H00N H 0.677083 0.403979 0.313955 0.082 Uiso 1 1 calc R U . . .
C00O C 0.8150(5) 1.0706(3) 0.4929(3) 0.0725(12) Uani 1 1 d . . . . .
H00O H 0.793114 1.115513 0.458351 0.087 Uiso 1 1 calc R U . . .
C00P C 0.7555(5) 0.9991(2) 0.4644(3) 0.0669(11) Uani 1 1 d . . . . .
C00Q C 0.9057(4) 1.0748(3) 0.5718(3) 0.0696(12) Uani 1 1 d . . . . .
C00R C 0.7863(4) 0.9315(2) 0.5153(3) 0.0656(11) Uani 1 1 d . . . . .
C00S C 0.5080(4) 0.7564(3) 0.4728(3) 0.0690(11) Uani 1 1 d . . . . .
C00T C 0.2581(4) 0.3840(3) 0.3391(3) 0.0737(12) Uani 1 1 d . . . . .
C00U C 0.7232(5) 0.8535(3) 0.4852(4) 0.0829(15) Uani 1 1 d . . . . .
H00A H 0.778462 0.811050 0.514938 0.099 Uiso 1 1 calc R U . . .
H00B H 0.715854 0.847527 0.421092 0.099 Uiso 1 1 calc R U . . .
C00V C 0.9366(5) 1.0097(3) 0.6234(4) 0.0865(15) Uani 1 1 d . . . . .
H00V H 0.997239 1.012899 0.677750 0.104 Uiso 1 1 calc R U . . .
C00W C 0.8777(5) 0.9389(3) 0.5948(4) 0.0851(14) Uani 1 1 d . . . . .
H00W H 0.900231 0.894617 0.630393 0.102 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
S001 C00I 1.764(4) . ?
S001 C00K 1.755(4) . ?
S002 C00F 1.734(4) . ?
S002 C00S 1.713(4) . ?
S003 C00S 1.744(5) . ?
S003 C00U 1.799(5) . ?
Cl04 C00Q 1.730(5) . ?
Cl05 C00P 1.730(5) . ?
O007 H007 0.8200 . ?
O007 C00H 1.363(5) . ?
N008 C00F 1.373(5) . ?
N008 C00K 1.297(5) . ?
N009 N00A 1.386(5) . ?
N009 C00F 1.299(5) . ?
N00A C00S 1.311(5) . ?
O00B C00T 1.231(5) . ?
N00C H00C 0.8600 . ?
N00C C00K 1.363(5) . ?
N00C C00T 1.361(6) . ?
C00E C00G 1.398(5) . ?
C00E C00L 1.449(5) . ?
C00E C00N 1.397(5) . ?
C00G H00G 0.9300 . ?
C00G C00J 1.371(6) . ?
C00H C00J 1.382(5) . ?
C00H C00M 1.390(5) . ?
C00I C00L 1.340(6) . ?
C00I C00T 1.469(5) . ?
C00J H00J 0.9300 . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00N 1.371(5) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.390(6) . ?
C00O C00Q 1.363(6) . ?
C00P C00R 1.389(6) . ?
C00Q C00V 1.359(7) . ?
C00R C00U 1.506(6) . ?
C00R C00W 1.378(7) . ?
C00U H00A 0.9700 . ?
C00U H00B 0.9700 . ?
C00V H00V 0.9300 . ?
C00V C00W 1.377(7) . ?
C00W H00W 0.9300 . ?

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
C00K S001 C00I 90.99(19) . . ?
C00S S002 C00F 86.7(2) . . ?
C00S S003 C00U 100.0(2) . . ?
C00H O007 H007 109.5 . . ?
C00K N008 C00F 121.1(3) . . ?
C00F N009 N00A 112.5(3) . . ?
C00S N00A N009 111.6(3) . . ?
C00K N00C H00C 121.3 . . ?
C00T N00C H00C 121.3 . . ?
C00T N00C C00K 117.4(4) . . ?
C00G C00E C00L 118.7(4) . . ?
C00N C00E C00G 116.9(4) . . ?
C00N C00E C00L 124.3(4) . . ?
N008 C00F S002 117.3(3) . . ?
N009 C00F S002 114.2(3) . . ?
N009 C00F N008 128.5(4) . . ?
C00E C00G H00G 119.1 . . ?
C00J C00G C00E 121.9(4) . . ?
C00J C00G H00G 119.1 . . ?
O007 C00H C00J 118.0(4) . . ?
O007 C00H C00M 122.1(4) . . ?
C00J C00H C00M 119.9(4) . . ?
C00L C00I S001 129.7(3) . . ?
C00L C00I C00T 120.3(4) . . ?
C00T C00I S001 110.1(3) . . ?
C00G C00J C00H 119.8(4) . . ?
C00G C00J H00J 120.1 . . ?
C00H C00J H00J 120.1 . . ?
N008 C00K S001 130.0(3) . . ?
N008 C00K N00C 119.0(4) . . ?
N00C C00K S001 111.0(3) . . ?
C00E C00L H00L 114.1 . . ?
C00I C00L C00E 131.8(4) . . ?
C00I C00L H00L 114.1 . . ?
C00H C00M H00M 120.2 . . ?
C00N C00M C00H 119.5(4) . . ?
C00N C00M H00M 120.2 . . ?
C00E C00N H00N 119.0 . . ?
C00M C00N C00E 122.0(4) . . ?
C00M C00N H00N 119.0 . . ?
C00P C00O H00O 120.1 . . ?
C00Q C00O H00O 120.1 . . ?
C00Q C00O C00P 119.8(4) . . ?
C00O C00P Cl05 118.1(4) . . ?
C00R C00P Cl05 120.9(3) . . ?
C00R C00P C00O 121.0(4) . . ?
C00O C00Q Cl04 119.3(4) . . ?
C00V C00Q Cl04 120.2(4) . . ?
C00V C00Q C00O 120.4(4) . . ?
C00P C00R C00U 121.7(5) . . ?
C00W C00R C00P 117.0(4) . . ?
C00W C00R C00U 121.4(4) . . ?
S002 C00S S003 119.9(3) . . ?
N00A C00S S002 115.0(3) . . ?
N00A C00S S003 125.0(3) . . ?
O00B C00T N00C 124.0(4) . . ?
O00B C00T C00I 125.5(4) . . ?
N00C C00T C00I 110.5(4) . . ?
S003 C00U H00A 110.0 . . ?
S003 C00U H00B 110.0 . . ?
C00R C00U S003 108.5(3) . . ?
C00R C00U H00A 110.0 . . ?
C00R C00U H00B 110.0 . . ?
H00A C00U H00B 108.4 . . ?
C00Q C00V H00V 120.2 . . ?
C00Q C00V C00W 119.6(5) . . ?
C00W C00V H00V 120.2 . . ?
C00R C00W H00W 118.9 . . ?
C00V C00W C00R 122.2(5) . . ?
C00V C00W H00W 118.9 . . ?

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
S001 C00I C00L C00E 1.5(8) . . . . ?
S001 C00I C00T O00B -177.7(4) . . . . ?
S001 C00I C00T N00C 0.9(5) . . . . ?
Cl04 C00Q C00V C00W -178.1(4) . . . . ?
Cl05 C00P C00R C00U -1.4(6) . . . . ?
Cl05 C00P C00R C00W 178.5(3) . . . . ?
O007 C00H C00J C00G 179.7(4) . . . . ?
O007 C00H C00M C00N -179.0(4) . . . . ?
N009 N00A C00S S002 -0.4(5) . . . . ?
N009 N00A C00S S003 177.0(3) . . . . ?
N00A N009 C00F S002 0.2(5) . . . . ?
N00A N009 C00F N008 -179.1(4) . . . . ?
C00E C00G C00J C00H -1.2(6) . . . . ?
C00F S002 C00S S003 -177.1(3) . . . . ?
C00F S002 C00S N00A 0.5(4) . . . . ?
C00F N008 C00K S001 0.9(6) . . . . ?
C00F N008 C00K N00C -178.6(4) . . . . ?
C00F N009 N00A C00S 0.1(5) . . . . ?
C00G C00E C00L C00I 167.9(5) . . . . ?
C00G C00E C00N C00M -1.6(7) . . . . ?
C00H C00M C00N C00E -0.3(7) . . . . ?
C00I S001 C00K N008 -179.7(4) . . . . ?
C00I S001 C00K N00C -0.2(3) . . . . ?
C00J C00H C00M C00N 1.5(7) . . . . ?
C00K S001 C00I C00L 179.8(5) . . . . ?
C00K S001 C00I C00T -0.4(3) . . . . ?
C00K N008 C00F S002 -179.7(3) . . . . ?
C00K N008 C00F N009 -0.4(7) . . . . ?
C00K N00C C00T O00B 177.5(5) . . . . ?
C00K N00C C00T C00I -1.2(6) . . . . ?
C00L C00E C00G C00J -175.3(4) . . . . ?
C00L C00E C00N C00M 175.9(4) . . . . ?
C00L C00I C00T O00B 2.1(8) . . . . ?
C00L C00I C00T N00C -179.2(4) . . . . ?
C00M C00H C00J C00G -0.8(6) . . . . ?
C00N C00E C00G C00J 2.4(6) . . . . ?
C00N C00E C00L C00I -9.5(8) . . . . ?
C00O C00P C00R C00U -179.7(4) . . . . ?
C00O C00P C00R C00W 0.2(7) . . . . ?
C00O C00Q C00V C00W 1.2(7) . . . . ?
C00P C00O C00Q Cl04 178.3(3) . . . . ?
C00P C00O C00Q C00V -1.1(7) . . . . ?
C00P C00R C00U S003 -81.2(5) . . . . ?
C00P C00R C00W C00V 0.0(7) . . . . ?
C00Q C00O C00P Cl05 -178.0(4) . . . . ?
C00Q C00O C00P C00R 0.4(7) . . . . ?
C00Q C00V C00W C00R -0.7(8) . . . . ?
C00S S002 C00F N008 179.0(3) . . . . ?
C00S S002 C00F N009 -0.4(3) . . . . ?
C00S S003 C00U C00R -179.8(4) . . . . ?
C00T N00C C00K S001 0.8(5) . . . . ?
C00T N00C C00K N008 -179.5(4) . . . . ?
C00T C00I C00L C00E -178.3(4) . . . . ?
C00U S003 C00S S002 -169.6(3) . . . . ?
C00U S003 C00S N00A 13.1(5) . . . . ?
C00U C00R C00W C00V 179.9(4) . . . . ?
C00W C00R C00U S003 98.9(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 308.5 82.1 '2 CH3SOCH3'
2 0.000 0.500 0.500 308.5 82.1 '2 CH3SOCH3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
