# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_vipars_453_p1
_database_code_depnum_ccdc_archive 'CCDC 2191935'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_audit_creation_date             2022-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H12 Cl N3 O S'
_chemical_formula_sum            'C13 H12 Cl N3 O S'
_chemical_formula_weight         293.77
_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                   7.7841(8)
_cell_length_b                   10.3422(10)
_cell_length_c                   17.0738(17)
_cell_angle_alpha                81.082(3)
_cell_angle_beta                 85.679(3)
_cell_angle_gamma                89.945(3)
_cell_volume                     1354.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      30.110
_cell_measurement_theta_min      2.166
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.926
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0997 before and 0.0582 after correction. 
The Ratio of minimum to maximum transmission is 0.9055. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.211
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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                   'sealed x-ray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_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                4261
_reflns_number_total             4975
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3'
_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    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.190
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         4975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.074
_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)+(0.0692P)²+2.5768P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C1B(H1BA,H1BB)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C6A(H6A), C7A(H7A), C9A(H9A), C10A(H10A), C11A(H11A),
 C12A(H12A), C13A(H13A), C3B(H3B), C4B(H4B), C6B(H6B), C7B(H7B), C9B(H9B),
 C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Cl1A Cl 0.33761(10) 0.18630(9) 0.05875(5) 0.0268(2) Uani 1 1 d . . . . .
S1A S 0.31852(9) 0.15809(7) 0.23134(4) 0.01499(19) Uani 1 1 d . . . . .
O1A O 0.4181(3) 0.2832(2) 0.21927(13) 0.0227(5) Uani 1 1 d . . . . .
N1A N 0.1438(3) 0.1643(3) 0.29261(15) 0.0176(5) Uani 1 1 d . . . . .
H1A H 0.075(6) 0.228(4) 0.277(3) 0.043(12) Uiso 1 1 d . . . . .
N2A N 0.2073(3) 0.0446(2) 0.62128(16) 0.0177(5) Uani 1 1 d . . . . .
N3A N 0.1304(3) 0.1144(2) 0.66654(15) 0.0183(5) Uani 1 1 d . . . . .
C1A C 0.1942(4) 0.1654(3) 0.14497(19) 0.0215(7) Uani 1 1 d . . . . .
H1AA H 0.127874 0.085140 0.148168 0.026 Uiso 1 1 calc R U . . .
H1AB H 0.114869 0.237963 0.143034 0.026 Uiso 1 1 calc R U . . .
C2A C 0.1607(4) 0.1363(3) 0.37522(18) 0.0147(6) Uani 1 1 d . . . . .
C3A C 0.2685(4) 0.0368(3) 0.40712(19) 0.0200(7) Uani 1 1 d . . . . .
H3A H 0.332649 -0.011799 0.374088 0.024 Uiso 1 1 calc R U . . .
C4A C 0.2781(4) 0.0116(3) 0.48885(19) 0.0175(6) Uani 1 1 d . . . . .
H4A H 0.349365 -0.054611 0.510431 0.021 Uiso 1 1 calc R U . . .
C5A C 0.1842(4) 0.0827(3) 0.53874(18) 0.0157(6) Uani 1 1 d . . . . .
C6A C 0.0741(4) 0.1805(3) 0.50714(18) 0.0162(6) Uani 1 1 d . . . . .
H6A H 0.008060 0.227234 0.540554 0.019 Uiso 1 1 calc R U . . .
C7A C 0.0641(4) 0.2071(3) 0.42605(18) 0.0166(6) Uani 1 1 d . . . . .
H7A H -0.007920 0.273117 0.404840 0.020 Uiso 1 1 calc R U . . .
C8A C 0.1545(4) 0.0677(3) 0.74966(18) 0.0179(6) Uani 1 1 d . . . . .
C9A C 0.2299(4) -0.0470(3) 0.77772(18) 0.0190(6) Uani 1 1 d . . . . .
H9A H 0.272105 -0.102049 0.742737 0.023 Uiso 1 1 calc R U . . .
C10A C 0.2436(4) -0.0813(3) 0.85825(19) 0.0208(7) Uani 1 1 d . . . . .
H10A H 0.295463 -0.159921 0.876961 0.025 Uiso 1 1 calc R U . . .
C11A C 0.1821(4) -0.0015(3) 0.9122(2) 0.0246(7) Uani 1 1 d . . . . .
H11A H 0.190079 -0.026380 0.966483 0.029 Uiso 1 1 calc R U . . .
C12A C 0.1067(4) 0.1191(3) 0.8820(2) 0.0230(7) Uani 1 1 d . . . . .
H12A H 0.068655 0.176214 0.916577 0.028 Uiso 1 1 calc R U . . .
C13A C 0.0894(4) 0.1523(3) 0.8006(2) 0.0191(6) Uani 1 1 d . . . . .
H13A H 0.035523 0.229423 0.780686 0.023 Uiso 1 1 calc R U . . .
Cl1B Cl 0.82825(11) 0.51983(9) 0.05699(5) 0.0303(2) Uani 1 1 d . . . . .
S1B S 0.81615(9) 0.47666(7) 0.22996(4) 0.01455(19) Uani 1 1 d . . . . .
O1B O 0.9157(3) 0.3571(2) 0.21921(13) 0.0220(5) Uani 1 1 d . . . . .
N1B N 0.6418(3) 0.4409(2) 0.29223(15) 0.0159(5) Uani 1 1 d . . . . .
H1B H 0.571(5) 0.386(4) 0.276(2) 0.036(11) Uiso 1 1 d . . . . .
N2B N 0.7089(3) 0.3940(2) 0.62056(15) 0.0178(5) Uani 1 1 d . . . . .
N3B N 0.6311(3) 0.3016(2) 0.66621(15) 0.0179(5) Uani 1 1 d . . . . .
C1B C 0.6893(4) 0.5104(3) 0.14414(18) 0.0204(7) Uani 1 1 d . . . . .
H1BA H 0.604373 0.441296 0.145658 0.024 Uiso 1 1 calc R U . . .
H1BB H 0.629047 0.592427 0.144801 0.024 Uiso 1 1 calc R U . . .
C2B C 0.6600(4) 0.4272(3) 0.37493(18) 0.0146(6) Uani 1 1 d . . . . .
C3B C 0.7683(4) 0.5111(3) 0.40610(18) 0.0179(6) Uani 1 1 d . . . . .
H3B H 0.831941 0.576408 0.372734 0.021 Uiso 1 1 calc R U . . .
C4B C 0.7789(4) 0.4948(3) 0.48770(18) 0.0172(6) Uani 1 1 d . . . . .
H4B H 0.850521 0.550147 0.508905 0.021 Uiso 1 1 calc R U . . .
C5B C 0.6853(4) 0.3982(3) 0.53841(18) 0.0148(6) Uani 1 1 d . . . . .
C6B C 0.5746(4) 0.3163(3) 0.50701(18) 0.0166(6) Uani 1 1 d . . . . .
H6B H 0.508632 0.252670 0.540593 0.020 Uiso 1 1 calc R U . . .
C7B C 0.5642(4) 0.3307(3) 0.42606(18) 0.0161(6) Uani 1 1 d . . . . .
H7B H 0.492339 0.275250 0.405078 0.019 Uiso 1 1 calc R U . . .
C8B C 0.6563(4) 0.3051(3) 0.74874(18) 0.0161(6) Uani 1 1 d . . . . .
C9B C 0.7348(4) 0.4040(3) 0.77745(18) 0.0193(6) Uani 1 1 d . . . . .
H9B H 0.777950 0.476818 0.742635 0.023 Uiso 1 1 calc R U . . .
C10B C 0.7501(4) 0.3962(3) 0.85805(19) 0.0205(7) Uani 1 1 d . . . . .
H10B H 0.803530 0.464301 0.877032 0.025 Uiso 1 1 calc R U . . .
C11B C 0.6864(4) 0.2871(3) 0.9119(2) 0.0216(7) Uani 1 1 d . . . . .
H11B H 0.696907 0.281758 0.966214 0.026 Uiso 1 1 calc R U . . .
C12B C 0.6066(4) 0.1866(3) 0.8811(2) 0.0225(7) Uani 1 1 d . . . . .
H12B H 0.564635 0.112767 0.915342 0.027 Uiso 1 1 calc R U . . .
C13B C 0.5892(4) 0.1959(3) 0.79989(19) 0.0191(6) Uani 1 1 d . . . . .
H13B H 0.533314 0.129903 0.780018 0.023 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
Cl1A C1A 1.765(3) . ?
S1A O1A 1.487(2) . ?
S1A N1A 1.660(3) . ?
S1A C1A 1.816(3) . ?
N1A H1A 0.87(5) . ?
N1A C2A 1.411(4) . ?
N2A N3A 1.257(4) . ?
N2A C5A 1.428(4) . ?
N3A C8A 1.453(4) . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C2A C3A 1.398(4) . ?
C2A C7A 1.397(4) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.387(4) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.378(4) . ?
C5A C6A 1.395(4) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.377(4) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.358(5) . ?
C8A C13A 1.396(4) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.378(4) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.388(4) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.418(5) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.396(5) . ?
C13A H13A 0.9300 . ?
Cl1B C1B 1.763(3) . ?
S1B O1B 1.487(2) . ?
S1B N1B 1.665(3) . ?
S1B C1B 1.817(3) . ?
N1B H1B 0.88(4) . ?
N1B C2B 1.415(4) . ?
N2B N3B 1.259(4) . ?
N2B C5B 1.422(4) . ?
N3B C8B 1.443(4) . ?
C1B H1BA 0.9700 . ?
C1B H1BB 0.9700 . ?
C2B C3B 1.400(4) . ?
C2B C7B 1.395(4) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.386(4) . ?
C4B H4B 0.9300 . ?
C4B C5B 1.385(4) . ?
C5B C6B 1.400(4) . ?
C6B H6B 0.9300 . ?
C6B C7B 1.376(4) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.365(4) . ?
C8B C13B 1.392(4) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.380(4) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.406(5) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.401(4) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.392(5) . ?
C13B H13B 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
O1A S1A N1A 111.36(13) . . ?
O1A S1A C1A 105.45(14) . . ?
N1A S1A C1A 92.85(14) . . ?
S1A N1A H1A 113(3) . . ?
C2A N1A S1A 118.3(2) . . ?
C2A N1A H1A 116(3) . . ?
N3A N2A C5A 114.9(2) . . ?
N2A N3A C8A 112.0(2) . . ?
Cl1A C1A S1A 108.64(16) . . ?
Cl1A C1A H1AA 110.0 . . ?
Cl1A C1A H1AB 110.0 . . ?
S1A C1A H1AA 110.0 . . ?
S1A C1A H1AB 110.0 . . ?
H1AA C1A H1AB 108.3 . . ?
C3A C2A N1A 121.2(3) . . ?
C7A C2A N1A 119.3(3) . . ?
C7A C2A C3A 119.5(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A C2A 118.9(3) . . ?
C4A C3A H3A 120.6 . . ?
C3A C4A H4A 119.3 . . ?
C5A C4A C3A 121.4(3) . . ?
C5A C4A H4A 119.3 . . ?
C4A C5A N2A 114.7(3) . . ?
C4A C5A C6A 119.8(3) . . ?
C6A C5A N2A 125.5(3) . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.4(3) . . ?
C7A C6A H6A 120.3 . . ?
C2A C7A H7A 119.5 . . ?
C6A C7A C2A 120.9(3) . . ?
C6A C7A H7A 119.5 . . ?
C9A C8A N3A 125.1(3) . . ?
C9A C8A C13A 121.5(3) . . ?
C13A C8A N3A 113.3(3) . . ?
C8A C9A H9A 120.1 . . ?
C8A C9A C10A 119.7(3) . . ?
C10A C9A H9A 120.1 . . ?
C9A C10A H10A 119.1 . . ?
C9A C10A C11A 121.7(3) . . ?
C11A C10A H10A 119.1 . . ?
C10A C11A H11A 121.0 . . ?
C10A C11A C12A 118.1(3) . . ?
C12A C11A H11A 121.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.1(3) . . ?
C13A C12A H12A 120.0 . . ?
C8A C13A C12A 118.8(3) . . ?
C8A C13A H13A 120.6 . . ?
C12A C13A H13A 120.6 . . ?
O1B S1B N1B 111.34(13) . . ?
O1B S1B C1B 105.62(14) . . ?
N1B S1B C1B 92.54(13) . . ?
S1B N1B H1B 113(3) . . ?
C2B N1B S1B 118.5(2) . . ?
C2B N1B H1B 117(3) . . ?
N3B N2B C5B 115.0(2) . . ?
N2B N3B C8B 112.2(2) . . ?
Cl1B C1B S1B 108.85(16) . . ?
Cl1B C1B H1BA 109.9 . . ?
Cl1B C1B H1BB 109.9 . . ?
S1B C1B H1BA 109.9 . . ?
S1B C1B H1BB 109.9 . . ?
H1BA C1B H1BB 108.3 . . ?
C3B C2B N1B 121.1(3) . . ?
C7B C2B N1B 119.1(3) . . ?
C7B C2B C3B 119.8(3) . . ?
C2B C3B H3B 120.7 . . ?
C4B C3B C2B 118.6(3) . . ?
C4B C3B H3B 120.7 . . ?
C3B C4B H4B 119.2 . . ?
C5B C4B C3B 121.6(3) . . ?
C5B C4B H4B 119.2 . . ?
C4B C5B N2B 115.1(3) . . ?
C4B C5B C6B 119.5(3) . . ?
C6B C5B N2B 125.4(3) . . ?
C5B C6B H6B 120.3 . . ?
C7B C6B C5B 119.5(3) . . ?
C7B C6B H6B 120.3 . . ?
C2B C7B H7B 119.5 . . ?
C6B C7B C2B 121.0(3) . . ?
C6B C7B H7B 119.5 . . ?
C9B C8B N3B 125.6(3) . . ?
C9B C8B C13B 120.8(3) . . ?
C13B C8B N3B 113.6(3) . . ?
C8B C9B H9B 119.9 . . ?
C8B C9B C10B 120.1(3) . . ?
C10B C9B H9B 119.9 . . ?
C9B C10B H10B 119.5 . . ?
C9B C10B C11B 121.1(3) . . ?
C11B C10B H10B 119.5 . . ?
C10B C11B H11B 121.1 . . ?
C12B C11B C10B 117.8(3) . . ?
C12B C11B H11B 121.1 . . ?
C11B C12B H12B 119.6 . . ?
C13B C12B C11B 120.8(3) . . ?
C13B C12B H12B 119.6 . . ?
C8B C13B C12B 119.3(3) . . ?
C8B C13B H13B 120.4 . . ?
C12B C13B H13B 120.4 . . ?

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
S1A N1A C2A C3A -39.1(4) . . . . ?
S1A N1A C2A C7A 142.8(2) . . . . ?
O1A S1A N1A C2A -84.2(2) . . . . ?
O1A S1A C1A Cl1A 58.1(2) . . . . ?
N1A S1A C1A Cl1A 171.15(18) . . . . ?
N1A C2A C3A C4A -178.8(3) . . . . ?
N1A C2A C7A C6A 178.4(3) . . . . ?
N2A N3A C8A C9A -8.6(4) . . . . ?
N2A N3A C8A C13A 172.3(2) . . . . ?
N2A C5A C6A C7A -179.9(3) . . . . ?
N3A N2A C5A C4A 175.8(3) . . . . ?
N3A N2A C5A C6A -6.0(4) . . . . ?
N3A C8A C9A C10A -179.3(3) . . . . ?
N3A C8A C13A C12A -179.2(3) . . . . ?
C1A S1A N1A C2A 168.0(2) . . . . ?
C2A C3A C4A C5A -0.1(4) . . . . ?
C3A C2A C7A C6A 0.2(4) . . . . ?
C3A C4A C5A N2A 179.7(3) . . . . ?
C3A C4A C5A C6A 1.3(4) . . . . ?
C4A C5A C6A C7A -1.7(4) . . . . ?
C5A N2A N3A C8A 178.1(2) . . . . ?
C5A C6A C7A C2A 0.9(4) . . . . ?
C7A C2A C3A C4A -0.7(4) . . . . ?
C8A C9A C10A C11A 0.0(5) . . . . ?
C9A C8A C13A C12A 1.6(4) . . . . ?
C9A C10A C11A C12A -1.2(5) . . . . ?
C10A C11A C12A C13A 2.7(5) . . . . ?
C11A C12A C13A C8A -2.9(4) . . . . ?
C13A C8A C9A C10A -0.2(4) . . . . ?
S1B N1B C2B C3B 39.7(4) . . . . ?
S1B N1B C2B C7B -142.1(2) . . . . ?
O1B S1B N1B C2B 83.2(2) . . . . ?
O1B S1B C1B Cl1B -54.2(2) . . . . ?
N1B S1B C1B Cl1B -167.16(17) . . . . ?
N1B C2B C3B C4B 178.8(3) . . . . ?
N1B C2B C7B C6B -178.3(3) . . . . ?
N2B N3B C8B C9B 8.2(4) . . . . ?
N2B N3B C8B C13B -172.8(3) . . . . ?
N2B C5B C6B C7B -179.9(3) . . . . ?
N3B N2B C5B C4B -176.3(3) . . . . ?
N3B N2B C5B C6B 5.4(4) . . . . ?
N3B C8B C9B C10B 179.6(3) . . . . ?
N3B C8B C13B C12B 179.3(3) . . . . ?
C1B S1B N1B C2B -168.9(2) . . . . ?
C2B C3B C4B C5B 0.0(4) . . . . ?
C3B C2B C7B C6B -0.1(4) . . . . ?
C3B C4B C5B N2B -179.7(3) . . . . ?
C3B C4B C5B C6B -1.3(4) . . . . ?
C4B C5B C6B C7B 1.8(4) . . . . ?
C5B N2B N3B C8B -178.3(2) . . . . ?
C5B C6B C7B C2B -1.2(4) . . . . ?
C7B C2B C3B C4B 0.6(4) . . . . ?
C8B C9B C10B C11B 0.2(5) . . . . ?
C9B C8B C13B C12B -1.6(4) . . . . ?
C9B C10B C11B C12B -0.1(5) . . . . ?
C10B C11B C12B C13B -0.9(5) . . . . ?
C11B C12B C13B C8B 1.7(5) . . . . ?
C13B C8B C9B C10B 0.7(4) . . . . ?

