# 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_zzk-dj_auto
_database_code_depnum_ccdc_archive 'CCDC 2236958'
loop_
_audit_author_name
_audit_author_address
'Jie-Ping Wan'
;Jiangxi Normal University
China
;
_audit_update_record             
;
2023-01-18 deposited with the CCDC.	2023-05-11 downloaded from the CCDC.
;
_audit_creation_date             2022-05-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H21 N3 O6 S'
_chemical_formula_sum            'C24 H21 N3 O6 S'
_chemical_formula_weight         479.50
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8433(6)
_cell_length_b                   8.3762(5)
_cell_length_c                   25.2432(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.313(6)
_cell_angle_gamma                90
_cell_volume                     2255.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7530
_cell_measurement_theta_min      4.0780
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16583
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.286
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0353
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -10.00  42.00   1.00    4.34    --   16.85  77.00-180.00   52
  2  ω      0.00  84.00   1.00    4.34    --   16.85  57.00 -60.00   84
  3  ω    -50.00  34.00   1.00    4.34    --   16.85 -57.00 -30.00   84
  4  ω    -55.00  46.00   1.00    4.34    --   16.85 -19.00-180.00  101
  5  ω    -89.00 -46.00   1.00    4.34    --  -15.92 178.00   0.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0336511000
_diffrn_orient_matrix_UB_12      0.0228475000
_diffrn_orient_matrix_UB_13      -0.0204368000
_diffrn_orient_matrix_UB_21      0.0558040000
_diffrn_orient_matrix_UB_22      0.0053602000
_diffrn_orient_matrix_UB_23      0.0194582000
_diffrn_orient_matrix_UB_31      0.0131423000
_diffrn_orient_matrix_UB_32      -0.0813586000
_diffrn_orient_matrix_UB_33      -0.0044487000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3884
_reflns_number_total             4605
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         4605
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.111
_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)+(0.0419P)²+1.3567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1194
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15), C19(H19),
 C20(H20), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.61566(5) 0.16905(7) 0.62187(3) 0.04114(18) Uani 1 1 d . . . . .
O1 O 0.74156(15) 0.2173(2) 0.64185(8) 0.0522(5) Uani 1 1 d . . . . .
O2 O 0.58964(19) 0.0442(2) 0.58319(8) 0.0595(5) Uani 1 1 d . . . . .
O3 O 0.58408(14) 0.4396(2) 0.86326(6) 0.0425(4) Uani 1 1 d . . . . .
O4 O 0.18635(14) 0.4417(2) 0.83303(6) 0.0413(4) Uani 1 1 d . . . . .
O5 O -0.1254(2) 0.5196(4) 0.57710(11) 0.1119(11) Uani 1 1 d . . . . .
O6 O 0.0251(2) 0.6538(4) 0.55847(10) 0.1022(10) Uani 1 1 d . . . . .
N1 N 0.55715(18) 0.1092(2) 0.67372(8) 0.0367(5) Uani 1 1 d . . . . .
H1 H 0.490(2) 0.064(3) 0.6643(9) 0.034(7) Uiso 1 1 d . . . . .
N2 N 0.44730(19) 0.5748(3) 0.90318(8) 0.0457(5) Uani 1 1 d . . . . .
N3 N -0.0199(2) 0.5672(3) 0.58774(10) 0.0570(6) Uani 1 1 d . . . . .
C1 C 0.46449(18) 0.2828(2) 0.73299(9) 0.0308(5) Uani 1 1 d . . . . .
H1A H 0.388975 0.280879 0.708789 0.037 Uiso 1 1 calc R . . . .
C2 C 0.56917(19) 0.2045(3) 0.72127(9) 0.0335(5) Uani 1 1 d . . . . .
C3 C 0.6841(2) 0.2087(3) 0.75612(10) 0.0437(6) Uani 1 1 d . . . . .
H3 H 0.752892 0.155998 0.747029 0.052 Uiso 1 1 calc R . . . .
C4 C 0.6964(2) 0.2911(3) 0.80425(10) 0.0463(6) Uani 1 1 d . . . . .
H4 H 0.772644 0.297480 0.827844 0.056 Uiso 1 1 calc R . . . .
C5 C 0.5906(2) 0.3628(3) 0.81534(9) 0.0364(5) Uani 1 1 d . . . . .
C6 C 0.47463(18) 0.3641(2) 0.78157(9) 0.0309(5) Uani 1 1 d . . . . .
C7 C 0.38879(19) 0.4447(3) 0.81154(9) 0.0329(5) Uani 1 1 d . . . . .
C8 C 0.4638(2) 0.4890(3) 0.86065(9) 0.0361(5) Uani 1 1 d . . . . .
C9 C 0.2542(2) 0.4473(2) 0.79845(9) 0.0322(5) Uani 1 1 d . . . . .
C10 C 0.19079(19) 0.4597(2) 0.74055(9) 0.0315(5) Uani 1 1 d . . . . .
C11 C 0.2438(2) 0.5459(3) 0.70344(9) 0.0337(5) Uani 1 1 d . . . . .
H11 H 0.326210 0.581147 0.712632 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1761(2) 0.5800(3) 0.65303(9) 0.0371(5) Uani 1 1 d . . . . .
H12 H 0.211040 0.639576 0.628371 0.045 Uiso 1 1 calc R . . . .
C13 C 0.0551(2) 0.5233(3) 0.64033(10) 0.0396(5) Uani 1 1 d . . . . .
C14 C 0.0007(2) 0.4314(3) 0.67501(10) 0.0421(6) Uani 1 1 d . . . . .
H14 H -0.080165 0.391599 0.664813 0.051 Uiso 1 1 calc R . . . .
C15 C 0.0695(2) 0.4002(3) 0.72536(10) 0.0372(5) Uani 1 1 d . . . . .
H15 H 0.034537 0.338558 0.749524 0.045 Uiso 1 1 calc R . . . .
C16 C 0.5547(3) 0.6049(4) 0.94582(11) 0.0643(8) Uani 1 1 d . . . . .
H16A H 0.597235 0.506259 0.956219 0.096 Uiso 1 1 calc GR . . . .
H16B H 0.526310 0.650915 0.976346 0.096 Uiso 1 1 calc GR . . . .
H16C H 0.611187 0.677523 0.932952 0.096 Uiso 1 1 calc GR . . . .
C17 C 0.3330(3) 0.6648(3) 0.90387(12) 0.0585(7) Uani 1 1 d . . . . .
H17A H 0.305071 0.712130 0.869156 0.088 Uiso 1 1 calc GR . . . .
H17B H 0.349110 0.747269 0.930633 0.088 Uiso 1 1 calc GR . . . .
H17C H 0.269261 0.594523 0.912281 0.088 Uiso 1 1 calc GR . . . .
C18 C 0.5321(2) 0.3410(3) 0.59607(9) 0.0396(5) Uani 1 1 d . . . . .
C19 C 0.4327(2) 0.3296(3) 0.55411(10) 0.0504(7) Uani 1 1 d . . . . .
H19 H 0.409068 0.230886 0.538701 0.060 Uiso 1 1 calc R . . . .
C20 C 0.3679(2) 0.4666(4) 0.53486(11) 0.0564(7) Uani 1 1 d . . . . .
H20 H 0.300933 0.458746 0.506250 0.068 Uiso 1 1 calc R . . . .
C21 C 0.4006(2) 0.6144(3) 0.55731(10) 0.0479(6) Uani 1 1 d . . . . .
C22 C 0.4997(3) 0.6222(3) 0.59938(12) 0.0592(8) Uani 1 1 d . . . . .
H22 H 0.522964 0.720674 0.615068 0.071 Uiso 1 1 calc R . . . .
C23 C 0.5661(3) 0.4872(3) 0.61909(12) 0.0557(7) Uani 1 1 d . . . . .
H23 H 0.633080 0.495173 0.647656 0.067 Uiso 1 1 calc R . . . .
C24 C 0.3311(3) 0.7629(4) 0.53567(13) 0.0683(9) Uani 1 1 d . . . . .
H24A H 0.272117 0.737098 0.503728 0.102 Uiso 1 1 calc GR . . . .
H24B H 0.389662 0.840675 0.527183 0.102 Uiso 1 1 calc GR . . . .
H24C H 0.287243 0.805767 0.562308 0.102 Uiso 1 1 calc GR . . . .


_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 1.4265(18) . ?
S1 O2 1.4242(19) . ?
S1 N1 1.632(2) . ?
S1 C18 1.763(2) . ?
O3 C5 1.383(3) . ?
O3 C8 1.359(3) . ?
O4 C9 1.239(3) . ?
O5 N3 1.196(3) . ?
O6 N3 1.200(3) . ?
N1 H1 0.81(2) . ?
N1 C2 1.428(3) . ?
N2 C8 1.330(3) . ?
N2 C16 1.459(3) . ?
N2 C17 1.454(3) . ?
N3 C13 1.474(3) . ?
C1 H1A 0.9300 . ?
C1 C2 1.388(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.392(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.465(3) . ?
C7 C8 1.405(3) . ?
C7 C9 1.437(3) . ?
C9 C10 1.503(3) . ?
C10 C11 1.386(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(3) . ?
C13 C14 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.372(3) . ?
C18 C23 1.377(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(4) . ?
C21 C22 1.370(4) . ?
C21 C24 1.506(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9300 . ?
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 N1 106.75(11) . . ?
O1 S1 C18 107.18(11) . . ?
O2 S1 O1 120.67(12) . . ?
O2 S1 N1 105.44(11) . . ?
O2 S1 C18 108.73(12) . . ?
N1 S1 C18 107.41(10) . . ?
C8 O3 C5 107.37(17) . . ?
S1 N1 H1 111.3(17) . . ?
C2 N1 S1 120.81(16) . . ?
C2 N1 H1 116.5(17) . . ?
C8 N2 C16 119.0(2) . . ?
C8 N2 C17 121.9(2) . . ?
C17 N2 C16 118.1(2) . . ?
O5 N3 O6 122.8(3) . . ?
O5 N3 C13 118.1(3) . . ?
O6 N3 C13 119.1(2) . . ?
C2 C1 H1A 120.6 . . ?
C2 C1 C6 118.77(19) . . ?
C6 C1 H1A 120.6 . . ?
C1 C2 N1 119.23(19) . . ?
C1 C2 C3 121.8(2) . . ?
C3 C2 N1 118.8(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 121.7 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 H4 121.7 . . ?
O3 C5 C6 110.53(19) . . ?
C4 C5 O3 124.0(2) . . ?
C4 C5 C6 125.4(2) . . ?
C1 C6 C7 136.40(19) . . ?
C5 C6 C1 117.25(19) . . ?
C5 C6 C7 106.05(19) . . ?
C8 C7 C6 104.85(18) . . ?
C8 C7 C9 127.0(2) . . ?
C9 C7 C6 126.94(19) . . ?
O3 C8 C7 111.2(2) . . ?
N2 C8 O3 113.1(2) . . ?
N2 C8 C7 135.6(2) . . ?
O4 C9 C7 122.9(2) . . ?
O4 C9 C10 117.46(19) . . ?
C7 C9 C10 119.59(19) . . ?
C11 C10 C9 121.32(19) . . ?
C11 C10 C15 119.0(2) . . ?
C15 C10 C9 119.2(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.1(2) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 N3 118.2(2) . . ?
C14 C13 N3 118.9(2) . . ?
C14 C13 C12 122.9(2) . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(2) . . ?
C15 C14 H14 121.0 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S1 120.6(2) . . ?
C19 C18 C23 120.1(2) . . ?
C23 C18 S1 119.30(19) . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C24 121.1(2) . . ?
C22 C21 C20 118.0(2) . . ?
C22 C21 C24 120.9(3) . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C22 119.5(2) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
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_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O4 0.81(2) 2.18(2) 2.968(3) 162(2) 2_546 yes

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 C2 C1 107.5(2) . . . . ?
S1 N1 C2 C3 -76.1(3) . . . . ?
S1 C18 C19 C20 179.5(2) . . . . ?
S1 C18 C23 C22 -179.2(2) . . . . ?
O1 S1 N1 C2 48.88(19) . . . . ?
O1 S1 C18 C19 149.9(2) . . . . ?
O1 S1 C18 C23 -31.2(2) . . . . ?
O2 S1 N1 C2 178.36(17) . . . . ?
O2 S1 C18 C19 18.0(2) . . . . ?
O2 S1 C18 C23 -163.1(2) . . . . ?
O3 C5 C6 C1 -176.21(18) . . . . ?
O3 C5 C6 C7 -1.5(2) . . . . ?
O4 C9 C10 C11 145.7(2) . . . . ?
O4 C9 C10 C15 -26.3(3) . . . . ?
O5 N3 C13 C12 -179.0(3) . . . . ?
O5 N3 C13 C14 -0.7(4) . . . . ?
O6 N3 C13 C12 -1.9(4) . . . . ?
O6 N3 C13 C14 176.4(3) . . . . ?
N1 S1 C18 C19 -95.7(2) . . . . ?
N1 S1 C18 C23 83.2(2) . . . . ?
N1 C2 C3 C4 -175.6(2) . . . . ?
N3 C13 C14 C15 -175.9(2) . . . . ?
C1 C2 C3 C4 0.7(4) . . . . ?
C1 C6 C7 C8 175.0(2) . . . . ?
C1 C6 C7 C9 6.8(4) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C7 -172.1(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C4 C5 O3 175.0(2) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C4 C5 C6 C7 176.3(2) . . . . ?
C5 O3 C8 N2 -175.61(19) . . . . ?
C5 O3 C8 C7 0.6(3) . . . . ?
C5 C6 C7 C8 1.8(2) . . . . ?
C5 C6 C7 C9 -166.4(2) . . . . ?
C6 C1 C2 N1 174.63(19) . . . . ?
C6 C1 C2 C3 -1.6(3) . . . . ?
C6 C7 C8 O3 -1.5(2) . . . . ?
C6 C7 C8 N2 173.5(3) . . . . ?
C6 C7 C9 O4 142.5(2) . . . . ?
C6 C7 C9 C10 -38.4(3) . . . . ?
C7 C9 C10 C11 -33.4(3) . . . . ?
C7 C9 C10 C15 154.6(2) . . . . ?
C8 O3 C5 C4 -177.2(2) . . . . ?
C8 O3 C5 C6 0.6(2) . . . . ?
C8 C7 C9 O4 -23.2(4) . . . . ?
C8 C7 C9 C10 155.9(2) . . . . ?
C9 C7 C8 O3 166.7(2) . . . . ?
C9 C7 C8 N2 -18.3(4) . . . . ?
C9 C10 C11 C12 -168.7(2) . . . . ?
C9 C10 C15 C14 169.6(2) . . . . ?
C10 C11 C12 C13 -1.3(3) . . . . ?
C11 C10 C15 C14 -2.6(3) . . . . ?
C11 C12 C13 N3 176.6(2) . . . . ?
C11 C12 C13 C14 -1.7(3) . . . . ?
C12 C13 C14 C15 2.4(4) . . . . ?
C13 C14 C15 C10 -0.1(3) . . . . ?
C15 C10 C11 C12 3.4(3) . . . . ?
C16 N2 C8 O3 0.0(3) . . . . ?
C16 N2 C8 C7 -175.0(3) . . . . ?
C17 N2 C8 O3 167.8(2) . . . . ?
C17 N2 C8 C7 -7.2(4) . . . . ?
C18 S1 N1 C2 -65.80(19) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C19 C20 C21 C24 179.0(3) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
C21 C22 C23 C18 -0.1(5) . . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
C24 C21 C22 C23 -178.8(3) . . . . ?

_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 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.706
