# 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. 
# 
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data_04-0817
_audit_block_doi                 10.5517/ccdc.csd.cc2czbvk
_database_code_depnum_ccdc_archive 'CCDC 2203909'
loop_
_audit_author_name
_audit_author_address
a
;WUYI UINIVERSITY
China
;
_audit_update_record             
;
2022-08-29 deposited with the CCDC.	2023-02-02 downloaded from the CCDC.
;
_audit_creation_date             2022-08-28
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N O2 S'
_chemical_formula_sum            'C24 H23 N O2 S'
_chemical_formula_weight         389.49
_chemical_absolute_configuration ad
_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 0.0181 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                   8.3434(2)
_cell_length_b                   9.5869(3)
_cell_length_c                   25.2570(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2020.24(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      71.5780
_cell_measurement_theta_min      4.9360
_shelx_estimated_absorpt_T_max   0.846
_shelx_estimated_absorpt_T_min   0.810
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale colourless'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6222
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.987
_diffrn_reflns_theta_min         3.500
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  81.00   0.50    0.50    --   42.30 -82.00-150.00  146
  2  ω     83.00 131.00   0.50    0.50    --   42.30  77.00 -60.00   96
  3  ω     92.00 132.00   0.50    0.50    --   42.30  77.00-180.00   80
  4  ω     81.00 125.00   0.50    0.50    --   42.30  77.00 120.00   88
  5  ω    136.00 185.00   0.50    0.56    --  102.30  50.00   0.00   98
  6  ω     92.00 118.00   0.50    0.56    --  102.30  82.00 150.00   52
  7  ω     92.00 122.00   0.50    0.56    --  102.30  82.00-120.00   60
  8  ω    146.00 192.00   0.50    0.56    --  102.30  82.00 150.00   92
  9  ω     48.00 118.00   0.50    0.56    --  102.30 -64.00 150.00  140
 10  ω    132.00 175.00   0.50    0.56    --  102.30  82.00-120.00   86
 11  ω     74.00 131.00   0.50    0.56    --  102.30  50.00   0.00  114
 12  ω    142.00 191.00   0.50    0.56    --  102.30  82.00 -90.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1437661000
_diffrn_orient_matrix_UB_12      0.0072857000
_diffrn_orient_matrix_UB_13      -0.0382248000
_diffrn_orient_matrix_UB_21      0.0775880000
_diffrn_orient_matrix_UB_22      0.1126656000
_diffrn_orient_matrix_UB_23      0.0350415000
_diffrn_orient_matrix_UB_31      0.0860340000
_diffrn_orient_matrix_UB_32      -0.1143782000
_diffrn_orient_matrix_UB_33      0.0321073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.511
_reflns_Friedel_fraction_full    0.724
_reflns_Friedel_fraction_max     0.680
_reflns_number_gt                3280
_reflns_number_total             3382
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.063(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.071
_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)+(0.0393P)²+0.8673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0937
_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 Ternary CH refined with riding coordinates:
 C11(H11)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23),
  C24(H24)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C)
;
_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
S1 S -0.06765(8) 0.62609(7) 0.23220(3) 0.02446(17) Uani 1 1 d . . . . .
O1 O -0.1027(3) 0.4835(2) 0.24495(8) 0.0307(5) Uani 1 1 d . . . . .
O2 O -0.1843(3) 0.7326(2) 0.24370(8) 0.0321(5) Uani 1 1 d . . . . .
N1 N 0.0917(3) 0.6735(3) 0.26499(10) 0.0271(5) Uani 1 1 d . . . . .
H1 H 0.110(5) 0.774(5) 0.2633(17) 0.066(13) Uiso 1 1 d . . . . .
C1 C 0.8156(4) 0.6256(3) 0.42447(11) 0.0266(6) Uani 1 1 d . . . . .
C2 C 0.9812(4) 0.6506(3) 0.42152(12) 0.0304(7) Uani 1 1 d . . . . .
H2 H 1.026556 0.676678 0.389382 0.036 Uiso 1 1 calc R U . . .
C3 C 1.0781(4) 0.6368(3) 0.46591(13) 0.0354(7) Uani 1 1 d . . . . .
H3 H 1.187829 0.652497 0.463176 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0120(4) 0.5997(4) 0.51436(13) 0.0381(8) Uani 1 1 d . . . . .
H4 H 1.076523 0.591724 0.544229 0.046 Uiso 1 1 calc R U . . .
C5 C 0.8490(4) 0.5749(4) 0.51766(12) 0.0360(8) Uani 1 1 d . . . . .
H5 H 0.804140 0.549813 0.550000 0.043 Uiso 1 1 calc R U . . .
C6 C 0.7518(4) 0.5868(3) 0.47355(11) 0.0312(7) Uani 1 1 d . . . . .
H6 H 0.642690 0.568745 0.476539 0.037 Uiso 1 1 calc R U . . .
C7 C 0.7202(4) 0.6372(3) 0.37616(11) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.776082 0.654894 0.345023 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5605(4) 0.6250(3) 0.37194(10) 0.0270(6) Uani 1 1 d . . . . .
H8 H 0.500011 0.615470 0.402656 0.032 Uiso 1 1 calc R U . . .
C9 C 0.4789(3) 0.6261(3) 0.32142(11) 0.0257(6) Uani 1 1 d . . . . .
H9 H 0.538817 0.645535 0.291251 0.031 Uiso 1 1 calc R U . . .
C10 C 0.3225(4) 0.6007(4) 0.31560(11) 0.0294(7) Uani 1 1 d . . . . .
H10 H 0.261709 0.592791 0.346327 0.035 Uiso 1 1 calc R U . . .
C11 C 0.2353(3) 0.5836(3) 0.26346(11) 0.0270(6) Uani 1 1 d . . . . .
H11 H 0.197799 0.486818 0.261724 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3447(3) 0.6068(3) 0.21613(10) 0.0262(6) Uani 1 1 d . . . . .
C13 C 0.3673(4) 0.7361(3) 0.19241(12) 0.0291(7) Uani 1 1 d . . . . .
H13 H 0.311187 0.813490 0.204638 0.035 Uiso 1 1 calc R U . . .
C14 C 0.4739(4) 0.7499(3) 0.15041(12) 0.0325(7) Uani 1 1 d . . . . .
H14 H 0.487109 0.836226 0.134193 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5604(4) 0.6362(3) 0.13259(10) 0.0293(6) Uani 1 1 d . . . . .
H15 H 0.632437 0.646158 0.104760 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5392(4) 0.5078(3) 0.15631(11) 0.0310(7) Uani 1 1 d . . . . .
H16 H 0.597430 0.431087 0.144553 0.037 Uiso 1 1 calc R U . . .
C17 C 0.4307(4) 0.4930(3) 0.19784(11) 0.0292(6) Uani 1 1 d . . . . .
H17 H 0.415852 0.405990 0.213401 0.035 Uiso 1 1 calc R U . . .
C19 C -0.0223(3) 0.6342(3) 0.16376(10) 0.0236(6) Uani 1 1 d . . . . .
C20 C -0.0283(4) 0.7620(3) 0.13868(11) 0.0280(6) Uani 1 1 d . . . . .
H20 H -0.061360 0.841207 0.156909 0.034 Uiso 1 1 calc R U . . .
C21 C 0.0160(4) 0.7704(3) 0.08571(12) 0.0292(7) Uani 1 1 d . . . . .
H21 H 0.013297 0.856283 0.068614 0.035 Uiso 1 1 calc R U . . .
C22 C 0.0642(4) 0.6530(3) 0.05797(11) 0.0274(6) Uani 1 1 d . . . . .
C23 C 0.0687(4) 0.5259(3) 0.08403(11) 0.0305(6) Uani 1 1 d . . . . .
H23 H 0.100990 0.446446 0.065799 0.037 Uiso 1 1 calc R U . . .
C24 C 0.0257(4) 0.5156(3) 0.13708(12) 0.0280(6) Uani 1 1 d . . . . .
H24 H 0.029271 0.429963 0.154363 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1131(4) 0.6655(4) 0.00068(12) 0.0380(8) Uani 1 1 d . . . . .
H25A H 0.025274 0.702004 -0.019581 0.057 Uiso 1 1 calc R U . . .
H25B H 0.142067 0.575210 -0.012671 0.057 Uiso 1 1 calc R U . . .
H25C H 0.203270 0.727324 -0.002179 0.057 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 O1 1.434(2) . ?
S1 O2 1.441(2) . ?
S1 N1 1.631(3) . ?
S1 C19 1.771(3) . ?
N1 H1 0.98(5) . ?
N1 C11 1.476(4) . ?
C1 C2 1.404(4) . ?
C1 C6 1.399(4) . ?
C1 C7 1.461(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.389(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.341(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.446(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.336(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.513(4) . ?
C11 H11 0.9800 . ?
C11 C12 1.521(4) . ?
C12 C13 1.390(4) . ?
C12 C17 1.385(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.390(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.380(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9300 . ?
C19 C20 1.380(4) . ?
C19 C24 1.382(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.390(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(4) . ?
C22 C23 1.385(4) . ?
C22 C25 1.509(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(4) . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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 O2 119.50(13) . . ?
O1 S1 N1 108.54(13) . . ?
O1 S1 C19 107.74(13) . . ?
O2 S1 N1 104.53(13) . . ?
O2 S1 C19 108.04(13) . . ?
N1 S1 C19 108.02(13) . . ?
S1 N1 H1 112(3) . . ?
C11 N1 S1 119.0(2) . . ?
C11 N1 H1 117(3) . . ?
C2 C1 C7 118.6(3) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 C7 123.6(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 H7 116.5 . . ?
C8 C7 C1 126.9(3) . . ?
C8 C7 H7 116.5 . . ?
C7 C8 H8 118.8 . . ?
C7 C8 C9 122.5(3) . . ?
C9 C8 H8 118.8 . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.7(3) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 H10 117.1 . . ?
C9 C10 C11 125.8(3) . . ?
C11 C10 H10 117.1 . . ?
N1 C11 C10 107.7(2) . . ?
N1 C11 H11 107.1 . . ?
N1 C11 C12 115.0(2) . . ?
C10 C11 H11 107.1 . . ?
C10 C11 C12 112.3(2) . . ?
C12 C11 H11 107.1 . . ?
C13 C12 C11 123.4(3) . . ?
C17 C12 C11 117.3(3) . . ?
C17 C12 C13 119.3(3) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 120.5(3) . . ?
C12 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C20 C19 S1 118.6(2) . . ?
C20 C19 C24 121.2(2) . . ?
C24 C19 S1 120.1(2) . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 118.8(2) . . ?
C21 C22 C25 119.9(3) . . ?
C23 C22 C25 121.2(3) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 119.1(3) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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 C11 C10 -149.3(2) . . . . ?
S1 N1 C11 C12 84.6(3) . . . . ?
S1 C19 C20 C21 176.4(2) . . . . ?
S1 C19 C24 C23 -176.7(2) . . . . ?
O1 S1 N1 C11 49.4(2) . . . . ?
O1 S1 C19 C20 162.1(2) . . . . ?
O1 S1 C19 C24 -21.1(3) . . . . ?
O2 S1 N1 C11 178.0(2) . . . . ?
O2 S1 C19 C20 31.7(3) . . . . ?
O2 S1 C19 C24 -151.5(2) . . . . ?
N1 S1 C19 C20 -80.8(2) . . . . ?
N1 S1 C19 C24 95.9(3) . . . . ?
N1 C11 C12 C13 33.3(4) . . . . ?
N1 C11 C12 C17 -149.7(3) . . . . ?
C1 C2 C3 C4 -0.9(5) . . . . ?
C1 C7 C8 C9 -174.4(3) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
C2 C1 C7 C8 -175.9(3) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.1(6) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
C6 C1 C2 C3 0.1(5) . . . . ?
C6 C1 C7 C8 6.0(5) . . . . ?
C7 C1 C2 C3 -178.0(3) . . . . ?
C7 C1 C6 C5 178.7(3) . . . . ?
C7 C8 C9 C10 173.3(3) . . . . ?
C8 C9 C10 C11 -172.3(3) . . . . ?
C9 C10 C11 N1 -130.9(4) . . . . ?
C9 C10 C11 C12 -3.3(5) . . . . ?
C10 C11 C12 C13 -90.3(3) . . . . ?
C10 C11 C12 C17 86.7(3) . . . . ?
C11 C12 C13 C14 177.7(3) . . . . ?
C11 C12 C17 C16 -176.8(3) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C13 C12 C17 C16 0.3(4) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C12 -0.8(5) . . . . ?
C17 C12 C13 C14 0.8(4) . . . . ?
C19 S1 N1 C11 -67.1(2) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C19 C24 C23 0.0(5) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C20 C21 C22 C25 -179.4(3) . . . . ?
C21 C22 C23 C24 0.1(5) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C24 C19 C20 C21 -0.4(4) . . . . ?
C25 C22 C23 C24 179.0(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 2.576
_oxdiff_exptl_absorpt_empirical_full_min 0.557
