# Electronic Supplementary Material (ESI) for Organic & Biomolecular 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. 
# 
#######################################################################

data_rk-112
_database_code_depnum_ccdc_archive 'CCDC 2310379'
loop_
_audit_author_name
_audit_author_address
'Ramesh Kataria'
;Panjab University, Chandigarh
India
;
_audit_update_record             
;
2023-11-26 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;
_audit_creation_date             2023-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H29 N O2 S'
_chemical_formula_sum            'C24 H29 N O2 S'
_chemical_compound_source        synthesized
_chemical_formula_weight         395.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
_chemical_absolute_configuration syn
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      293(2)
_chemical_oxdiff_formula         'C H N O Cl'
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'
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.
;

_cell_length_a                   7.3206(4)
_cell_length_b                   9.0166(4)
_cell_length_c                   16.8696(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.364(5)
_cell_angle_gamma                90
_cell_volume                     1104.33(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.8080
_cell_measurement_theta_min      3.5840
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60860
_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_primary    yellow
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.872
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8334
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.594
_diffrn_reflns_theta_min         3.199
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   7.00   0.50   15.67    --   -9.32 108.00 -40.00   54
  2  ω     -2.00  24.00   0.50   15.67    --    9.60-108.00-137.00   52
  3  ω    -23.00  16.00   0.50   15.67    --   -9.32  38.00 120.00   78
  4  ω     26.00  52.00   0.50   15.67    --   -9.32  38.00 120.00   52
  5  ω    -17.00   9.00   0.50   15.67    --   -9.32 -77.00  60.00   52
  6  ω      8.00  56.00   0.50   15.67    --    9.60-125.00  90.00   96
  7  ω    -14.00  39.00   0.50   15.67    --    9.60 -99.00   0.00  106
  8  ω    -14.00  40.00   0.50   15.67    --    9.60 -99.00-120.00  108
  9  ω    -14.00  35.00   0.50   15.67    --    9.60 -99.00  90.00   98
 10  ω     13.00  54.00   0.50   15.67    --    9.60-125.00 -30.00   82
 11  ω    -52.00  23.00   0.50   15.67    --    9.60 -38.00 -90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0377714000
_diffrn_orient_matrix_UB_12      0.0019848000
_diffrn_orient_matrix_UB_13      0.0366710000
_diffrn_orient_matrix_UB_21      -0.0237412000
_diffrn_orient_matrix_UB_22      -0.0760605000
_diffrn_orient_matrix_UB_23      -0.0045158000
_diffrn_orient_matrix_UB_31      0.0869042000
_diffrn_orient_matrix_UB_32      -0.0199077000
_diffrn_orient_matrix_UB_33      0.0208227000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.836
_reflns_number_gt                2610
_reflns_number_total             3495
_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 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.122
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.31(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3495
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      0.961
_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)+(0.0447P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0956
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.69(10)
 0.31(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C5(H5), C15(H15), C12(H12)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C21(H21), C23(H23), C22(H22), C20(H20), C10(H10), C11(H11), C7(H7),
 C9(H9), C8(H8), C19(H19)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C13(H13A,H13B,H13C), C17(H17A,H17B,
 H17C), C14(H14A,H14B,H14C)
;
_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
S1 S 0.45008(13) 0.77536(9) 0.80589(5) 0.0534(3) Uani 1 1 d . . . . .
O1 O 0.3760(3) 0.3050(3) 0.59791(13) 0.0525(7) Uani 1 1 d . . . . .
O2 O 0.6093(4) 0.8667(3) 0.79703(17) 0.0702(8) Uani 1 1 d . . . . .
N1 N 0.4714(4) 0.6090(3) 0.81805(17) 0.0498(8) Uani 1 1 d . . . . .
C1 C 0.2528(5) 0.2800(4) 0.6514(2) 0.0474(8) Uani 1 1 d . . . . .
C4 C 0.5115(5) 0.3965(4) 0.6352(2) 0.0487(9) Uani 1 1 d . . . . .
C18 C 0.0934(5) 0.1882(4) 0.6239(2) 0.0492(9) Uani 1 1 d . . . . .
C6 C 0.7257(5) 0.4348(4) 0.8276(2) 0.0488(9) Uani 1 1 d . . . . .
C2 C 0.3090(5) 0.3520(4) 0.7206(2) 0.0506(9) Uani 1 1 d . . . . .
H2 H 0.250519 0.352270 0.766375 0.061 Uiso 1 1 calc R U . . .
C3 C 0.4763(5) 0.4277(4) 0.7097(2) 0.0472(9) Uani 1 1 d . . . . .
C5 C 0.5897(5) 0.5234(4) 0.7702(2) 0.0491(10) Uani 1 1 d . . . . .
H5 H 0.659551 0.593611 0.741466 0.059 Uiso 1 1 calc R U . . .
C21 C -0.2090(7) 0.0110(5) 0.5731(3) 0.0756(14) Uani 1 1 d . . . . .
H21 H -0.310564 -0.048243 0.556365 0.091 Uiso 1 1 calc R U . . .
C23 C 0.0630(6) 0.1368(4) 0.5453(2) 0.0592(11) Uani 1 1 d . . . . .
H23 H 0.144369 0.162019 0.509413 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3554(6) 0.8314(4) 0.8934(2) 0.0653(11) Uani 1 1 d . . . . .
H15 H 0.249675 0.767627 0.899309 0.078 Uiso 1 1 calc R U . . .
C12 C 0.2799(6) 0.8258(5) 0.7220(3) 0.0734(13) Uani 1 1 d . . . . .
H12 H 0.255125 0.932199 0.725923 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0886(7) 0.0482(5) 0.5206(3) 0.0745(13) Uani 1 1 d . . . . .
H22 H -0.108424 0.013842 0.468255 0.089 Uiso 1 1 calc R U . . .
C20 C -0.1798(6) 0.0614(5) 0.6508(3) 0.0744(13) Uani 1 1 d . . . . .
H20 H -0.261717 0.035831 0.686336 0.089 Uiso 1 1 calc R U . . .
C10 C 0.8470(6) 0.2090(5) 0.8889(3) 0.0724(13) Uani 1 1 d . . . . .
H10 H 0.839864 0.106493 0.893770 0.087 Uiso 1 1 calc R U . . .
C24 C 0.6591(6) 0.4399(5) 0.5874(3) 0.0716(12) Uani 1 1 d . . . . .
H24A H 0.703979 0.353456 0.562838 0.107 Uiso 1 1 calc R U . . .
H24B H 0.758260 0.485519 0.621604 0.107 Uiso 1 1 calc R U . . .
H24C H 0.610846 0.508963 0.546668 0.107 Uiso 1 1 calc R U . . .
C11 C 0.7192(5) 0.2835(5) 0.8355(2) 0.0589(10) Uani 1 1 d . . . . .
H11 H 0.627590 0.230070 0.804520 0.071 Uiso 1 1 calc R U . . .
C7 C 0.8653(6) 0.5107(5) 0.8742(3) 0.0723(13) Uani 1 1 d . . . . .
H7 H 0.873441 0.613305 0.869939 0.087 Uiso 1 1 calc R U . . .
C9 C 0.9828(6) 0.2854(6) 0.9343(3) 0.0794(13) Uani 1 1 d . . . . .
H9 H 1.068565 0.235420 0.970061 0.095 Uiso 1 1 calc R U . . .
C8 C 0.9923(6) 0.4350(6) 0.9269(3) 0.0897(16) Uani 1 1 d . . . . .
H8 H 1.085409 0.487210 0.957715 0.108 Uiso 1 1 calc R U . . .
C19 C -0.0299(6) 0.1493(4) 0.6761(2) 0.0603(11) Uani 1 1 d . . . . .
H19 H -0.011375 0.182891 0.728619 0.072 Uiso 1 1 calc R U . . .
C16 C 0.4990(7) 0.8078(6) 0.9647(2) 0.0990(18) Uani 1 1 d . . . . .
H16A H 0.543393 0.707640 0.964595 0.149 Uiso 1 1 calc R U . . .
H16B H 0.445360 0.825545 1.012849 0.149 Uiso 1 1 calc R U . . .
H16C H 0.599519 0.875189 0.962010 0.149 Uiso 1 1 calc R U . . .
C13 C 0.3600(8) 0.7998(6) 0.6453(2) 0.1010(18) Uani 1 1 d . . . . .
H13A H 0.481982 0.840659 0.649758 0.152 Uiso 1 1 calc R U . . .
H13B H 0.283851 0.847030 0.601953 0.152 Uiso 1 1 calc R U . . .
H13C H 0.365163 0.695211 0.635225 0.152 Uiso 1 1 calc R U . . .
C17 C 0.2895(8) 0.9915(5) 0.8879(3) 0.1057(18) Uani 1 1 d . . . . .
H17A H 0.388171 1.054556 0.876080 0.159 Uiso 1 1 calc R U . . .
H17B H 0.250939 1.020673 0.937871 0.159 Uiso 1 1 calc R U . . .
H17C H 0.187732 1.000254 0.846169 0.159 Uiso 1 1 calc R U . . .
C14 C 0.1000(6) 0.7436(6) 0.7254(3) 0.1034(19) Uani 1 1 d . . . . .
H14A H 0.123780 0.638970 0.729797 0.155 Uiso 1 1 calc R U . . .
H14B H 0.017512 0.763145 0.677636 0.155 Uiso 1 1 calc R U . . .
H14C H 0.045148 0.776559 0.771058 0.155 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
S1 O2 1.450(3) . ?
S1 N1 1.519(3) . ?
S1 C15 1.782(4) . ?
S1 C12 1.819(4) . ?
O1 C1 1.373(4) . ?
O1 C4 1.379(4) . ?
N1 C5 1.475(5) . ?
C1 C18 1.457(5) . ?
C1 C2 1.353(5) . ?
C4 C3 1.345(5) . ?
C4 C24 1.482(5) . ?
C18 C23 1.395(5) . ?
C18 C19 1.385(5) . ?
C6 C5 1.523(5) . ?
C6 C11 1.372(5) . ?
C6 C7 1.388(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.434(5) . ?
C3 C5 1.502(5) . ?
C5 H5 0.9800 . ?
C21 H21 0.9300 . ?
C21 C22 1.369(6) . ?
C21 C20 1.377(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.387(5) . ?
C15 H15 0.9800 . ?
C15 C16 1.507(5) . ?
C15 C17 1.521(6) . ?
C12 H12 0.9800 . ?
C12 C13 1.506(7) . ?
C12 C14 1.519(6) . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.376(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(5) . ?
C10 C9 1.362(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 H11 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.382(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.357(6) . ?
C8 H8 0.9300 . ?
C19 H19 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
O2 S1 N1 120.30(17) . . ?
O2 S1 C15 109.09(19) . . ?
O2 S1 C12 104.88(19) . . ?
N1 S1 C15 102.26(19) . . ?
N1 S1 C12 113.59(18) . . ?
C15 S1 C12 105.9(2) . . ?
C1 O1 C4 107.1(3) . . ?
C5 N1 S1 120.0(3) . . ?
O1 C1 C18 116.8(3) . . ?
C2 C1 O1 109.6(3) . . ?
C2 C1 C18 133.6(4) . . ?
O1 C4 C24 116.3(3) . . ?
C3 C4 O1 109.8(3) . . ?
C3 C4 C24 133.9(3) . . ?
C23 C18 C1 121.0(4) . . ?
C19 C18 C1 120.1(3) . . ?
C19 C18 C23 118.9(4) . . ?
C11 C6 C5 123.8(3) . . ?
C11 C6 C7 117.9(3) . . ?
C7 C6 C5 118.4(3) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(4) . . ?
C3 C2 H2 126.6 . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 C5 126.8(4) . . ?
C2 C3 C5 126.4(3) . . ?
N1 C5 C6 108.0(3) . . ?
N1 C5 C3 111.1(3) . . ?
N1 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C3 C5 C6 112.9(3) . . ?
C3 C5 H5 108.2 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
S1 C15 H15 108.3 . . ?
C16 C15 S1 108.4(3) . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C17 111.5(4) . . ?
C17 C15 S1 111.9(3) . . ?
C17 C15 H15 108.3 . . ?
S1 C12 H12 107.8 . . ?
C13 C12 S1 109.1(3) . . ?
C13 C12 H12 107.8 . . ?
C13 C12 C14 113.1(4) . . ?
C14 C12 S1 111.0(3) . . ?
C14 C12 H12 107.8 . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(4) . . ?
C4 C24 H24A 109.5 . . ?
C4 C24 H24B 109.5 . . ?
C4 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C6 C11 C10 121.1(3) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C10 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
S1 N1 C5 C6 127.1(3) . . . . ?
S1 N1 C5 C3 -108.5(3) . . . . ?
O1 C1 C18 C23 -4.0(5) . . . . ?
O1 C1 C18 C19 175.4(3) . . . . ?
O1 C1 C2 C3 0.6(4) . . . . ?
O1 C4 C3 C2 0.0(4) . . . . ?
O1 C4 C3 C5 180.0(3) . . . . ?
O2 S1 N1 C5 -43.0(3) . . . . ?
O2 S1 C15 C16 -61.5(4) . . . . ?
O2 S1 C15 C17 61.8(4) . . . . ?
O2 S1 C12 C13 57.5(4) . . . . ?
O2 S1 C12 C14 -177.3(3) . . . . ?
N1 S1 C15 C16 66.9(4) . . . . ?
N1 S1 C15 C17 -169.7(3) . . . . ?
N1 S1 C12 C13 -75.8(4) . . . . ?
N1 S1 C12 C14 49.4(4) . . . . ?
C1 O1 C4 C3 0.3(4) . . . . ?
C1 O1 C4 C24 -179.1(3) . . . . ?
C1 C18 C23 C22 179.3(3) . . . . ?
C1 C18 C19 C20 -179.4(3) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C5 179.6(3) . . . . ?
C4 O1 C1 C18 178.5(3) . . . . ?
C4 O1 C1 C2 -0.6(4) . . . . ?
C4 C3 C5 N1 143.7(3) . . . . ?
C4 C3 C5 C6 -94.8(4) . . . . ?
C18 C1 C2 C3 -178.2(4) . . . . ?
C18 C23 C22 C21 0.2(6) . . . . ?
C6 C7 C8 C9 -0.2(8) . . . . ?
C2 C1 C18 C23 174.7(4) . . . . ?
C2 C1 C18 C19 -5.8(6) . . . . ?
C2 C3 C5 N1 -36.3(4) . . . . ?
C2 C3 C5 C6 85.1(4) . . . . ?
C5 C6 C11 C10 -179.9(4) . . . . ?
C5 C6 C7 C8 -179.8(4) . . . . ?
C21 C20 C19 C18 -0.1(6) . . . . ?
C23 C18 C19 C20 0.1(5) . . . . ?
C15 S1 N1 C5 -163.9(3) . . . . ?
C15 S1 C12 C13 172.8(3) . . . . ?
C15 S1 C12 C14 -62.0(4) . . . . ?
C12 S1 N1 C5 82.5(3) . . . . ?
C12 S1 C15 C16 -173.9(3) . . . . ?
C12 S1 C15 C17 -50.6(4) . . . . ?
C22 C21 C20 C19 0.1(7) . . . . ?
C20 C21 C22 C23 -0.1(7) . . . . ?
C10 C9 C8 C7 0.3(8) . . . . ?
C24 C4 C3 C2 179.4(4) . . . . ?
C24 C4 C3 C5 -0.6(6) . . . . ?
C11 C6 C5 N1 109.6(4) . . . . ?
C11 C6 C5 C3 -13.7(5) . . . . ?
C11 C6 C7 C8 -0.3(7) . . . . ?
C11 C10 C9 C8 0.0(7) . . . . ?
C7 C6 C5 N1 -70.9(4) . . . . ?
C7 C6 C5 C3 165.8(4) . . . . ?
C7 C6 C11 C10 0.6(6) . . . . ?
C9 C10 C11 C6 -0.5(6) . . . . ?
C19 C18 C23 C22 -0.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.993
_oxdiff_exptl_absorpt_empirical_full_min 0.664
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.69(10)
2 0.31(10)

