# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_wr-nnhts_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2fdjn1
_database_code_depnum_ccdc_archive 'CCDC 2246373'
loop_
_audit_author_name
_audit_author_address
'Rui Wang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2023-05-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H31 N3 O2 S'
_chemical_formula_sum            'C24 H31 N3 O2 S'
_chemical_formula_weight         425.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C202H20N2O2S1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.26014(12)
_cell_length_b                   11.7541(2)
_cell_length_c                   21.9162(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2385.46(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.6450
_cell_measurement_theta_min      5.1860
_shelx_estimated_absorpt_T_max   0.809
_shelx_estimated_absorpt_T_min   0.750
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86517
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8750
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.870
_diffrn_reflns_theta_min         4.034
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  30.00   1.00    2.00    --  -41.76  38.00-120.00   96
  2  ω    -82.00 -47.00   1.00    2.00    --  -41.76 125.00 120.00   35
  3  ω    -83.00 -33.00   1.00    2.00    --  -41.76 -38.00  30.00   50
  4  ω     33.00 102.00   1.00    6.00    --  106.05 -45.00   0.00   69
  5  ω     81.00 166.00   1.00    6.00    --  106.05  45.00-180.00   85
  6  ω    107.00 174.00   1.00    6.00    --  106.05  96.00  14.00   67
  7  ω     94.00 178.00   1.00    6.00    --  106.05  45.00 120.00   84
  8  ω     47.00  84.00   1.00    6.00    --  106.05-125.00   0.00   37
  9  ω    113.00 178.00   1.00    6.00    --  106.05  77.00  60.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0294008000
_diffrn_orient_matrix_UB_12      0.0949289000
_diffrn_orient_matrix_UB_13      0.0468692000
_diffrn_orient_matrix_UB_21      -0.1079070000
_diffrn_orient_matrix_UB_22      -0.0780293000
_diffrn_orient_matrix_UB_23      0.0333711000
_diffrn_orient_matrix_UB_31      0.1231332000
_diffrn_orient_matrix_UB_32      -0.0455947000
_diffrn_orient_matrix_UB_33      0.0403966000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.950
_reflns_number_gt                4341
_reflns_number_total             4615
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2013/4 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 1773 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.008(9)
_refine_ls_extinction_coef       0.0052(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4615
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.021
_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)+(0.0771P)²+0.2115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C1(H1)
1.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C11(H11A,H11B), C13(H13A,H13B), C14(H14A,H14B)
1.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), C8(H8), C7(H7), C19(H19), C9(H9), C23(H23), C20(H20),
 C22(H22)
1.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C15(H15A,H15B,H15C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.00428(7) 0.79396(7) 0.65466(3) 0.0680(2) Uani 1 1 d . . . . .
N1 N 0.1274(2) 0.57878(18) 0.51903(10) 0.0544(5) Uani 1 1 d . . . . .
O1 O -0.0703(3) 0.6944(2) 0.67472(9) 0.0823(6) Uani 1 1 d . . . . .
N3 N 0.0210(3) 0.7744(2) 0.58067(10) 0.0636(5) Uani 1 1 d . . . . .
O2 O -0.0568(3) 0.9032(2) 0.66478(11) 0.0901(8) Uani 1 1 d . . . . .
N2 N 0.1018(3) 0.8603(2) 0.55150(11) 0.0651(6) Uani 1 1 d . . . . .
C1 C 0.1452(3) 0.6381(2) 0.45998(11) 0.0558(6) Uani 1 1 d . . . . .
H1 H 0.2476 0.6558 0.4541 0.067 Uiso 1 1 calc R U . . .
C4 C 0.1158(3) 0.4715(2) 0.50971(11) 0.0535(5) Uani 1 1 d . . . . .
C5 C 0.0962(3) 0.3922(2) 0.56183(12) 0.0568(6) Uani 1 1 d . . . . .
C12 C 0.1193(3) 0.8457(2) 0.49403(12) 0.0597(6) Uani 1 1 d . . . . .
C3 C 0.1241(3) 0.4361(2) 0.44265(12) 0.0630(6) Uani 1 1 d . . . . .
C18 C 0.1794(3) 0.7943(3) 0.68606(12) 0.0672(7) Uani 1 1 d . . . . .
C2 C 0.0990(4) 0.5516(2) 0.41233(12) 0.0663(7) Uani 1 1 d . . . . .
H2A H 0.1568 0.5589 0.3756 0.080 Uiso 1 1 calc R U . . .
H2B H -0.0020 0.5614 0.4018 0.080 Uiso 1 1 calc R U . . .
C11 C 0.0583(3) 0.7485(2) 0.45747(12) 0.0609(6) Uani 1 1 d . . . . .
H11A H 0.0509 0.7722 0.4152 0.073 Uiso 1 1 calc R U . . .
H11B H -0.0387 0.7330 0.4719 0.073 Uiso 1 1 calc R U . . .
C10 C 0.0404(4) 0.4329(3) 0.61630(13) 0.0723(7) Uani 1 1 d . . . . .
H10 H 0.0142 0.5090 0.6198 0.087 Uiso 1 1 calc R U . . .
C6 C 0.1328(4) 0.2784(3) 0.55863(15) 0.0737(7) Uani 1 1 d . . . . .
H6 H 0.1708 0.2492 0.5226 0.088 Uiso 1 1 calc R U . . .
C8 C 0.0599(4) 0.2485(3) 0.66192(17) 0.0843(10) Uani 1 1 d . . . . .
H8 H 0.0483 0.2009 0.6954 0.101 Uiso 1 1 calc R U . . .
C21 C 0.4575(4) 0.7913(5) 0.73305(15) 0.0982(13) Uani 1 1 d . . . . .
C16 C 0.2755(5) 0.3924(3) 0.42695(17) 0.0896(11) Uani 1 1 d . . . . .
H16A H 0.3455 0.4501 0.4362 0.134 Uiso 1 1 calc R U . . .
H16B H 0.2800 0.3743 0.3843 0.134 Uiso 1 1 calc R U . . .
H16C H 0.2958 0.3254 0.4505 0.134 Uiso 1 1 calc R U . . .
C13 C 0.2058(4) 0.9350(3) 0.46096(17) 0.0772(8) Uani 1 1 d . . . . .
H13A H 0.2911 0.8993 0.4439 0.093 Uiso 1 1 calc R U . . .
H13B H 0.2379 0.9912 0.4904 0.093 Uiso 1 1 calc R U . . .
C7 C 0.1135(4) 0.2068(3) 0.60844(17) 0.0835(9) Uani 1 1 d . . . . .
H7 H 0.1374 0.1301 0.6053 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2463(4) 0.8939(4) 0.69937(18) 0.0881(10) Uani 1 1 d . . . . .
H19 H 0.2003 0.9631 0.6927 0.106 Uiso 1 1 calc R U . . .
C17 C 0.0070(6) 0.3515(3) 0.42435(17) 0.0956(12) Uani 1 1 d . . . . .
H17A H 0.0167 0.2834 0.4483 0.143 Uiso 1 1 calc R U . . .
H17B H 0.0169 0.3331 0.3819 0.143 Uiso 1 1 calc R U . . .
H17C H -0.0863 0.3845 0.4314 0.143 Uiso 1 1 calc R U . . .
C9 C 0.0235(5) 0.3600(4) 0.66579(15) 0.0908(11) Uani 1 1 d . . . . .
H9 H -0.0135 0.3883 0.7022 0.109 Uiso 1 1 calc R U . . .
C23 C 0.2474(5) 0.6922(4) 0.6963(2) 0.1170(17) Uani 1 1 d . . . . .
H23 H 0.2009 0.6238 0.6880 0.140 Uiso 1 1 calc R U . . .
C20 C 0.3854(5) 0.8901(5) 0.7232(2) 0.1038(13) Uani 1 1 d . . . . .
H20 H 0.4310 0.9583 0.7328 0.125 Uiso 1 1 calc R U . . .
C22 C 0.3866(6) 0.6934(5) 0.7194(3) 0.1288(19) Uani 1 1 d . . . . .
H22 H 0.4334 0.6244 0.7258 0.155 Uiso 1 1 calc R U . . .
C14 C 0.1263(6) 0.9958(5) 0.4102(3) 0.137(2) Uani 1 1 d . . . . .
H14A H 0.1797 1.0648 0.4011 0.165 Uiso 1 1 calc R U . . .
H14B H 0.1321 0.9479 0.3742 0.165 Uiso 1 1 calc R U . . .
C15 C -0.0167(7) 1.0262(4) 0.4174(3) 0.138(2) Uani 1 1 d . . . . .
H15A H -0.0496 1.0649 0.3814 0.207 Uiso 1 1 calc R U . . .
H15B H -0.0259 1.0757 0.4520 0.207 Uiso 1 1 calc R U . . .
H15C H -0.0738 0.9591 0.4238 0.207 Uiso 1 1 calc R U . . .
C24 C 0.6101(5) 0.7878(7) 0.7571(2) 0.149(3) Uani 1 1 d . . . . .
H24A H 0.6457 0.8640 0.7617 0.223 Uiso 1 1 calc R U . . .
H24B H 0.6703 0.7470 0.7289 0.223 Uiso 1 1 calc R U . . .
H24C H 0.6113 0.7501 0.7959 0.223 Uiso 1 1 calc R U . . .
H3 H 0.042(4) 0.701(3) 0.5725(14) 0.071(9) Uiso 1 1 d . . . . .


_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 O1 1.429(3) . ?
S1 N3 1.645(2) . ?
S1 O2 1.421(2) . ?
S1 C18 1.761(3) . ?
N1 C1 1.479(3) . ?
N1 C4 1.281(3) . ?
N3 N2 1.410(4) . ?
N3 H3 0.91(3) . ?
N2 C12 1.281(4) . ?
C1 H1 0.9800 . ?
C1 C2 1.519(4) . ?
C1 C11 1.527(4) . ?
C4 C5 1.486(4) . ?
C4 C3 1.529(4) . ?
C5 C10 1.386(4) . ?
C5 C6 1.382(4) . ?
C12 C11 1.506(4) . ?
C12 C13 1.506(4) . ?
C3 C2 1.529(4) . ?
C3 C16 1.532(5) . ?
C3 C17 1.525(5) . ?
C18 C19 1.357(5) . ?
C18 C23 1.374(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C9 1.391(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.390(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.364(5) . ?
C8 C9 1.356(6) . ?
C21 C20 1.357(7) . ?
C21 C22 1.359(8) . ?
C21 C24 1.508(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.513(6) . ?
C7 H7 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.390(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C9 H9 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.385(7) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.380(9) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N3 103.55(13) . . ?
O1 S1 C18 109.09(15) . . ?
N3 S1 C18 107.39(13) . . ?
O2 S1 O1 119.99(16) . . ?
O2 S1 N3 108.53(14) . . ?
O2 S1 C18 107.66(16) . . ?
C4 N1 C1 109.5(2) . . ?
S1 N3 H3 110(2) . . ?
N2 N3 S1 113.38(19) . . ?
N2 N3 H3 119(2) . . ?
C12 N2 N3 114.7(2) . . ?
N1 C1 H1 108.9 . . ?
N1 C1 C2 104.8(2) . . ?
N1 C1 C11 111.9(2) . . ?
C2 C1 H1 108.9 . . ?
C2 C1 C11 113.3(2) . . ?
C11 C1 H1 108.9 . . ?
N1 C4 C5 120.4(2) . . ?
N1 C4 C3 114.6(2) . . ?
C5 C4 C3 125.0(2) . . ?
C10 C5 C4 119.4(3) . . ?
C6 C5 C4 122.6(3) . . ?
C6 C5 C10 118.0(3) . . ?
N2 C12 C11 125.2(3) . . ?
N2 C12 C13 116.6(3) . . ?
C13 C12 C11 118.2(2) . . ?
C4 C3 C16 110.6(3) . . ?
C2 C3 C4 99.7(2) . . ?
C2 C3 C16 109.8(3) . . ?
C17 C3 C4 113.3(3) . . ?
C17 C3 C2 110.9(3) . . ?
C17 C3 C16 111.9(3) . . ?
C19 C18 S1 120.5(3) . . ?
C19 C18 C23 120.6(3) . . ?
C23 C18 S1 118.9(3) . . ?
C1 C2 C3 104.6(2) . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C3 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C1 C11 H11A 108.4 . . ?
C1 C11 H11B 108.4 . . ?
C12 C11 C1 115.4(2) . . ?
C12 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.0(3) . . ?
C7 C6 H6 119.5 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C9 C8 C7 119.5(3) . . ?
C20 C21 C22 116.9(3) . . ?
C20 C21 C24 122.7(6) . . ?
C22 C21 C24 120.4(5) . . ?
C3 C16 H16A 109.5 . . ?
C3 C16 H16B 109.5 . . ?
C3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
C12 C13 C14 115.1(3) . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C18 C19 H19 120.8 . . ?
C18 C19 C20 118.5(4) . . ?
C20 C19 H19 120.8 . . ?
C3 C17 H17A 109.5 . . ?
C3 C17 H17B 109.5 . . ?
C3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C9 H9 119.4 . . ?
C8 C9 C10 121.2(3) . . ?
C8 C9 H9 119.4 . . ?
C18 C23 H23 120.7 . . ?
C18 C23 C22 118.6(5) . . ?
C22 C23 H23 120.7 . . ?
C21 C20 C19 122.9(4) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C21 C22 C23 122.6(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C13 C14 H14A 107.3 . . ?
C13 C14 H14B 107.3 . . ?
H14A C14 H14B 106.9 . . ?
C15 C14 C13 120.3(6) . . ?
C15 C14 H14A 107.3 . . ?
C15 C14 H14B 107.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 N3 N2 C12 178.5(2) . . . . ?
S1 C18 C19 C20 -179.0(3) . . . . ?
S1 C18 C23 C22 178.2(4) . . . . ?
N1 C1 C2 C3 -25.3(3) . . . . ?
N1 C1 C11 C12 74.4(3) . . . . ?
N1 C4 C5 C10 22.7(4) . . . . ?
N1 C4 C5 C6 -156.7(3) . . . . ?
N1 C4 C3 C2 -16.0(3) . . . . ?
N1 C4 C3 C16 99.6(3) . . . . ?
N1 C4 C3 C17 -133.8(3) . . . . ?
O1 S1 N3 N2 -175.79(19) . . . . ?
O1 S1 C18 C19 -148.7(3) . . . . ?
O1 S1 C18 C23 31.8(4) . . . . ?
N3 S1 C18 C19 99.7(3) . . . . ?
N3 S1 C18 C23 -79.8(4) . . . . ?
N3 N2 C12 C11 1.5(4) . . . . ?
N3 N2 C12 C13 -179.6(2) . . . . ?
O2 S1 N3 N2 55.7(2) . . . . ?
O2 S1 C18 C19 -17.0(3) . . . . ?
O2 S1 C18 C23 163.5(4) . . . . ?
N2 C12 C11 C1 -82.0(4) . . . . ?
N2 C12 C13 C14 -120.3(4) . . . . ?
C1 N1 C4 C5 -179.7(2) . . . . ?
C1 N1 C4 C3 0.3(3) . . . . ?
C4 N1 C1 C2 16.0(3) . . . . ?
C4 N1 C1 C11 139.1(2) . . . . ?
C4 C5 C10 C9 -179.0(3) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C4 C3 C2 C1 24.0(3) . . . . ?
C5 C4 C3 C2 164.0(2) . . . . ?
C5 C4 C3 C16 -80.4(3) . . . . ?
C5 C4 C3 C17 46.2(4) . . . . ?
C5 C10 C9 C8 -0.4(6) . . . . ?
C5 C6 C7 C8 -1.0(5) . . . . ?
C12 C13 C14 C15 40.0(8) . . . . ?
C3 C4 C5 C10 -157.3(3) . . . . ?
C3 C4 C5 C6 23.3(4) . . . . ?
C18 S1 N3 N2 -60.5(2) . . . . ?
C18 C19 C20 C21 0.8(7) . . . . ?
C18 C23 C22 C21 1.0(9) . . . . ?
C2 C1 C11 C12 -167.5(2) . . . . ?
C11 C1 C2 C3 -147.5(2) . . . . ?
C11 C12 C13 C14 58.7(5) . . . . ?
C10 C5 C6 C7 0.3(5) . . . . ?
C6 C5 C10 C9 0.4(5) . . . . ?
C16 C3 C2 C1 -92.2(3) . . . . ?
C13 C12 C11 C1 99.2(3) . . . . ?
C7 C8 C9 C10 -0.3(6) . . . . ?
C19 C18 C23 C22 -1.3(7) . . . . ?
C17 C3 C2 C1 143.6(3) . . . . ?
C9 C8 C7 C6 0.9(6) . . . . ?
C23 C18 C19 C20 0.4(6) . . . . ?
C20 C21 C22 C23 0.1(8) . . . . ?
C22 C21 C20 C19 -1.0(7) . . . . ?
C24 C21 C20 C19 178.0(4) . . . . ?
C24 C21 C22 C23 -179.0(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 1.205
_oxdiff_exptl_absorpt_empirical_full_min 0.798
