# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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 
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data_241018sjt
_audit_block_doi                 10.5517/ccdc.csd.cc2p0jr0
_database_code_depnum_ccdc_archive 'CCDC 2473172'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Sun'
;Changzhou University
China
;
_audit_update_record             
;
2025-07-16 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2025-07-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 Cl N O5 S2'
_chemical_formula_sum            'C24 H28 Cl N O5 S2'
_chemical_formula_weight         510.04
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.4729(3)
_cell_length_b                   19.2544(4)
_cell_length_c                   11.3695(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.8330(10)
_cell_angle_gamma                90
_cell_volume                     2478.01(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8744
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.51
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    2.133
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1512 before and 0.0992 after correction.
The Ratio of minimum to maximum transmission is 0.6596.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28262
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.933
_diffrn_reflns_theta_min         3.397
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3513
_reflns_number_total             4699
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4699
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.026
_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)+(0.0496P)²+1.6166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1107
_refine_ls_wR_factor_ref         0.1230
_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:
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_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
Cl1 Cl -0.03102(8) 0.00866(4) 0.31954(8) 0.0481(2) Uani 1 1 d . . . . .
S1 S 0.28775(6) 0.49118(3) 0.64131(6) 0.02423(18) Uani 1 1 d . . . . .
S2 S -0.01706(6) 0.33159(3) 0.35940(6) 0.02502(18) Uani 1 1 d . . . . .
O1 O 0.46007(17) 0.43002(10) 0.88036(17) 0.0326(5) Uani 1 1 d . . . . .
O2 O 0.52838(16) 0.35040(9) 0.77983(16) 0.0280(4) Uani 1 1 d . . . . .
O3 O 0.22027(17) 0.51433(10) 0.50994(17) 0.0347(5) Uani 1 1 d . . . . .
O4 O 0.00164(17) 0.35013(10) 0.48918(18) 0.0339(5) Uani 1 1 d . . . . .
O5 O -0.11894(16) 0.35917(10) 0.25414(19) 0.0356(5) Uani 1 1 d . . . . .
N1 N 0.09787(18) 0.35131(11) 0.3281(2) 0.0222(5) Uani 1 1 d . . . . .
C1 C 0.4601(2) 0.40495(13) 0.7810(2) 0.0239(6) Uani 1 1 d . . . . .
C2 C 0.3856(2) 0.42681(13) 0.6514(2) 0.0221(6) Uani 1 1 d . . . . .
C3 C 0.3977(2) 0.40376(12) 0.5348(2) 0.0212(5) Uani 1 1 d . . . . .
C4 C 0.5203(2) 0.40547(15) 0.5379(3) 0.0276(6) Uani 1 1 d . . . . .
H4A H 0.524330 0.442480 0.480707 0.041 Uiso 1 1 calc R U . . .
H4B H 0.537130 0.360698 0.508239 0.041 Uiso 1 1 calc R U . . .
H4C H 0.578592 0.414334 0.626628 0.041 Uiso 1 1 calc R U . . .
C5 C 0.3036(2) 0.38255(12) 0.4242(2) 0.0212(5) Uani 1 1 d . . . . .
C6 C 0.1929(2) 0.36764(12) 0.4286(2) 0.0207(5) Uani 1 1 d . . . . .
H6 H 0.189025 0.369872 0.510222 0.025 Uiso 1 1 calc R U . . .
C7 C 0.3147(2) 0.36923(13) 0.3000(2) 0.0217(6) Uani 1 1 d . . . . .
C8 C 0.3185(2) 0.42398(14) 0.2224(2) 0.0285(6) Uani 1 1 d . . . . .
H8 H 0.313073 0.470387 0.247784 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3300(3) 0.41151(16) 0.1082(3) 0.0372(7) Uani 1 1 d . . . . .
H9 H 0.332584 0.449470 0.056098 0.045 Uiso 1 1 calc R U . . .
C10 C 0.3379(2) 0.34479(17) 0.0698(3) 0.0365(7) Uani 1 1 d . . . . .
H10 H 0.345190 0.336728 -0.008950 0.044 Uiso 1 1 calc R U . . .
C11 C 0.3351(3) 0.28958(16) 0.1455(3) 0.0380(7) Uani 1 1 d . . . . .
H11 H 0.342573 0.243414 0.120479 0.046 Uiso 1 1 calc R U . . .
C12 C 0.3211(3) 0.30187(15) 0.2594(3) 0.0323(7) Uani 1 1 d . . . . .
H12 H 0.315899 0.263721 0.309775 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1928(2) 0.46610(15) 0.7135(3) 0.0332(7) Uani 1 1 d . . . . .
H13A H 0.151367 0.507046 0.724665 0.050 Uiso 1 1 calc R U . . .
H13B H 0.239405 0.444995 0.798196 0.050 Uiso 1 1 calc R U . . .
H13C H 0.135073 0.432354 0.657582 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3625(3) 0.56277(14) 0.7377(3) 0.0328(7) Uani 1 1 d . . . . .
H14A H 0.414488 0.583606 0.702442 0.049 Uiso 1 1 calc R U . . .
H14B H 0.409822 0.547143 0.826696 0.049 Uiso 1 1 calc R U . . .
H14C H 0.304804 0.597333 0.737621 0.049 Uiso 1 1 calc R U . . .
C15 C -0.0211(2) 0.24043(13) 0.3483(2) 0.0232(6) Uani 1 1 d . . . . .
C16 C -0.0679(2) 0.20888(14) 0.2277(3) 0.0284(6) Uani 1 1 d . . . . .
H16 H -0.097483 0.236364 0.151210 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0716(3) 0.13711(14) 0.2190(3) 0.0316(7) Uani 1 1 d . . . . .
H17 H -0.103888 0.114796 0.136852 0.038 Uiso 1 1 calc R U . . .
C18 C -0.0272(2) 0.09847(14) 0.3322(3) 0.0309(7) Uani 1 1 d . . . . .
C19 C 0.0201(2) 0.12940(14) 0.4526(3) 0.0309(6) Uani 1 1 d . . . . .
H19 H 0.050350 0.101770 0.528918 0.037 Uiso 1 1 calc R U . . .
C20 C 0.0232(2) 0.20105(14) 0.4613(3) 0.0273(6) Uani 1 1 d . . . . .
H20 H 0.055148 0.223173 0.543590 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6329(2) 0.32887(14) 0.8965(2) 0.0286(6) Uani 1 1 d . . . . .
C22 C 0.5975(3) 0.30116(15) 1.0000(3) 0.0337(7) Uani 1 1 d . . . . .
H22A H 0.565667 0.339142 1.033205 0.050 Uiso 1 1 calc R U . . .
H22B H 0.666830 0.281308 1.071129 0.050 Uiso 1 1 calc R U . . .
H22C H 0.537083 0.265145 0.962602 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7177(3) 0.38948(17) 0.9446(3) 0.0413(8) Uani 1 1 d . . . . .
H23A H 0.733822 0.407832 0.873285 0.062 Uiso 1 1 calc R U . . .
H23B H 0.791744 0.373825 1.014733 0.062 Uiso 1 1 calc R U . . .
H23C H 0.682438 0.426002 0.977081 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6827(3) 0.27124(18) 0.8436(3) 0.0466(9) Uani 1 1 d . . . . .
H24A H 0.751730 0.250856 0.914243 0.070 Uiso 1 1 calc R U . . .
H24B H 0.706134 0.290203 0.777860 0.070 Uiso 1 1 calc R U . . .
H24C H 0.622358 0.235364 0.804302 0.070 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
Cl1 C18 1.734(3) . ?
S1 O3 1.4430(19) . ?
S1 C2 1.709(3) . ?
S1 C13 1.767(3) . ?
S1 C14 1.764(3) . ?
S2 O4 1.4386(18) . ?
S2 O5 1.4323(19) . ?
S2 N1 1.659(2) . ?
S2 C15 1.759(3) . ?
O1 C1 1.228(3) . ?
O2 C1 1.356(3) . ?
O2 C21 1.476(3) . ?
N1 C6 1.293(3) . ?
C1 C2 1.436(3) . ?
C2 C3 1.465(3) . ?
C3 C4 1.514(3) . ?
C3 C5 1.373(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.432(4) . ?
C5 C7 1.498(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C12 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.385(4) . ?
C15 C20 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(4) . ?
C18 C19 1.379(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.518(4) . ?
C21 C23 1.514(4) . ?
C21 C24 1.514(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?

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
O3 S1 C2 112.52(11) . . ?
O3 S1 C13 110.59(13) . . ?
O3 S1 C14 109.15(13) . . ?
C2 S1 C13 111.68(13) . . ?
C2 S1 C14 110.41(13) . . ?
C14 S1 C13 101.97(14) . . ?
O4 S2 N1 112.36(11) . . ?
O4 S2 C15 107.98(12) . . ?
O5 S2 O4 118.02(12) . . ?
O5 S2 N1 106.22(11) . . ?
O5 S2 C15 108.75(12) . . ?
N1 S2 C15 102.36(11) . . ?
C1 O2 C21 122.02(19) . . ?
C6 N1 S2 114.85(17) . . ?
O1 C1 O2 123.8(2) . . ?
O1 C1 C2 125.3(2) . . ?
O2 C1 C2 110.8(2) . . ?
C1 C2 S1 114.66(18) . . ?
C1 C2 C3 124.9(2) . . ?
C3 C2 S1 120.09(18) . . ?
C2 C3 C4 117.4(2) . . ?
C5 C3 C2 123.0(2) . . ?
C5 C3 C4 119.6(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 C6 119.6(2) . . ?
C3 C5 C7 122.2(2) . . ?
C6 C5 C7 118.1(2) . . ?
N1 C6 C5 123.9(2) . . ?
N1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 C7 C5 120.7(2) . . ?
C8 C7 C12 118.4(2) . . ?
C12 C7 C5 120.9(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.8(3) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 S2 119.8(2) . . ?
C16 C15 C20 121.0(2) . . ?
C20 C15 S2 119.3(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.6 . . ?
C16 C17 C18 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 Cl1 118.2(2) . . ?
C19 C18 Cl1 119.9(2) . . ?
C19 C18 C17 121.9(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C15 C20 H20 120.3 . . ?
C19 C20 C15 119.3(2) . . ?
C19 C20 H20 120.3 . . ?
O2 C21 C22 111.1(2) . . ?
O2 C21 C23 109.1(2) . . ?
O2 C21 C24 101.7(2) . . ?
C23 C21 C22 112.2(2) . . ?
C24 C21 C22 110.6(2) . . ?
C24 C21 C23 111.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
Cl1 C18 C19 C20 179.7(2) . . . . ?
S1 C2 C3 C4 125.0(2) . . . . ?
S1 C2 C3 C5 -53.6(3) . . . . ?
S2 N1 C6 C5 176.36(19) . . . . ?
S2 C15 C16 C17 -179.7(2) . . . . ?
S2 C15 C20 C19 -179.9(2) . . . . ?
O1 C1 C2 S1 -2.2(4) . . . . ?
O1 C1 C2 C3 170.7(3) . . . . ?
O2 C1 C2 S1 175.32(18) . . . . ?
O2 C1 C2 C3 -11.8(4) . . . . ?
O3 S1 C2 C1 176.30(18) . . . . ?
O3 S1 C2 C3 3.0(3) . . . . ?
O4 S2 N1 C6 12.3(2) . . . . ?
O4 S2 C15 C16 163.2(2) . . . . ?
O4 S2 C15 C20 -16.9(2) . . . . ?
O5 S2 N1 C6 142.71(19) . . . . ?
O5 S2 C15 C16 34.0(2) . . . . ?
O5 S2 C15 C20 -146.1(2) . . . . ?
N1 S2 C15 C16 -78.1(2) . . . . ?
N1 S2 C15 C20 101.8(2) . . . . ?
C1 O2 C21 C22 66.5(3) . . . . ?
C1 O2 C21 C23 -57.7(3) . . . . ?
C1 O2 C21 C24 -175.7(2) . . . . ?
C1 C2 C3 C4 -47.5(3) . . . . ?
C1 C2 C3 C5 133.9(3) . . . . ?
C2 C3 C5 C6 -13.8(4) . . . . ?
C2 C3 C5 C7 170.8(2) . . . . ?
C3 C5 C6 N1 175.8(2) . . . . ?
C3 C5 C7 C8 -77.3(3) . . . . ?
C3 C5 C7 C12 102.9(3) . . . . ?
C4 C3 C5 C6 167.6(2) . . . . ?
C4 C3 C5 C7 -7.8(4) . . . . ?
C5 C7 C8 C9 179.3(3) . . . . ?
C5 C7 C12 C11 -178.0(3) . . . . ?
C6 C5 C7 C8 107.2(3) . . . . ?
C6 C5 C7 C12 -72.6(3) . . . . ?
C7 C5 C6 N1 -8.6(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C8 C7 C12 C11 2.2(4) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C9 C10 C11 C12 1.7(4) . . . . ?
C10 C11 C12 C7 -2.6(4) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
C13 S1 C2 C1 -58.6(2) . . . . ?
C13 S1 C2 C3 128.1(2) . . . . ?
C14 S1 C2 C1 54.1(2) . . . . ?
C14 S1 C2 C3 -119.2(2) . . . . ?
C15 S2 N1 C6 -103.3(2) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C15 C20 C19 0.0(4) . . . . ?
C16 C17 C18 Cl1 -179.4(2) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C15 -0.3(4) . . . . ?
C20 C15 C16 C17 0.3(4) . . . . ?
C21 O2 C1 O1 -18.2(4) . . . . ?
C21 O2 C1 C2 164.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_240925sjt
_database_code_depnum_ccdc_archive 'CCDC 2388075'
loop_
_audit_author_name
_audit_author_address
'Jiangtao Sun'
;Changzhou University
China
;
_audit_update_record             
;
2024-10-01 deposited with the CCDC.	2026-03-30 downloaded from the CCDC.
;
_audit_creation_date             2024-09-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H26 O4 S'
_chemical_formula_sum            'C19 H26 O4 S'
_chemical_formula_weight         350.46
_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 0.0137 0.0067 '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'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0456(2)
_cell_length_b                   5.83520(10)
_cell_length_c                   28.9629(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.1620(10)
_cell_angle_gamma                90
_cell_volume                     1859.18(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.898
_cell_measurement_theta_min      3.497
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1466 before and 0.0617 after correction.
The Ratio of minimum to maximum transmission is 0.8139.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            20574
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.890
_diffrn_reflns_theta_min         3.495
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2978
_reflns_number_total             3522
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0394P)²+0.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0931
_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:
 C5(H5), C7(H7), C8(H8), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_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 0.70229(3) 0.55158(7) 0.52414(2) 0.01810(12) Uani 1 1 d . . . . .
O1 O 0.41584(11) 0.1188(2) 0.57748(4) 0.0298(3) Uani 1 1 d . . . . .
O2 O 0.58559(10) 0.6582(2) 0.52930(4) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.90840(10) 0.2112(2) 0.61441(4) 0.0256(3) Uani 1 1 d . . . . .
O4 O 0.93611(10) 0.3138(2) 0.53988(4) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.87381(15) 0.3129(3) 0.57301(6) 0.0201(4) Uani 1 1 d . . . . .
C2 C 0.75443(14) 0.4076(3) 0.57284(6) 0.0194(4) Uani 1 1 d . . . . .
C3 C 0.68489(15) 0.4369(3) 0.61391(6) 0.0204(4) Uani 1 1 d . . . . .
C4 C 0.57133(14) 0.3509(3) 0.61549(5) 0.0192(4) Uani 1 1 d . . . . .
C5 C 0.52066(15) 0.1865(3) 0.58041(6) 0.0216(4) Uani 1 1 d . . . . .
H5 H 0.572818 0.129532 0.558705 0.026 Uiso 1 1 calc R U . . .
C6 C 0.49081(14) 0.4117(3) 0.65250(5) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.43402(15) 0.6243(3) 0.65213(6) 0.0233(4) Uani 1 1 d . . . . .
H7 H 0.449296 0.733665 0.629071 0.028 Uiso 1 1 calc R U . . .
C8 C 0.35475(15) 0.6780(3) 0.68540(6) 0.0257(4) Uani 1 1 d . . . . .
H8 H 0.316658 0.824114 0.684690 0.031 Uiso 1 1 calc R U . . .
C9 C 0.33052(15) 0.5215(3) 0.71959(6) 0.0255(4) Uani 1 1 d . . . . .
C10 C 0.38907(16) 0.3111(3) 0.72011(6) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.375185 0.202820 0.743558 0.033 Uiso 1 1 calc R U . . .
C11 C 0.46765(15) 0.2559(3) 0.68695(6) 0.0246(4) Uani 1 1 d . . . . .
H11 H 0.506010 0.110063 0.687816 0.030 Uiso 1 1 calc R U . . .
C12 C 0.24046(18) 0.5774(4) 0.75429(7) 0.0386(5) Uani 1 1 d . . . . .
H12A H 0.237412 0.743701 0.758727 0.058 Uiso 1 1 calc R U . . .
H12B H 0.265860 0.503133 0.783935 0.058 Uiso 1 1 calc R U . . .
H12C H 0.159716 0.521537 0.742690 0.058 Uiso 1 1 calc R U . . .
C13 C 0.74371(16) 0.5845(3) 0.65226(6) 0.0307(4) Uani 1 1 d . . . . .
H13A H 0.741047 0.745233 0.642435 0.046 Uiso 1 1 calc R U . . .
H13B H 0.828490 0.537153 0.659309 0.046 Uiso 1 1 calc R U . . .
H13C H 0.699879 0.567046 0.680007 0.046 Uiso 1 1 calc R U . . .
C14 C 1.03395(15) 0.1284(3) 0.62545(6) 0.0238(4) Uani 1 1 d . . . . .
C15 C 1.05990(17) -0.0731(3) 0.59483(7) 0.0311(4) Uani 1 1 d . . . . .
H15A H 0.998879 -0.192840 0.597828 0.047 Uiso 1 1 calc R U . . .
H15B H 1.140930 -0.134283 0.604379 0.047 Uiso 1 1 calc R U . . .
H15C H 1.056674 -0.022550 0.562474 0.047 Uiso 1 1 calc R U . . .
C16 C 1.12382(16) 0.3225(3) 0.62201(7) 0.0300(4) Uani 1 1 d . . . . .
H16A H 1.118706 0.379517 0.590061 0.045 Uiso 1 1 calc R U . . .
H16B H 1.206318 0.266670 0.630867 0.045 Uiso 1 1 calc R U . . .
H16C H 1.104560 0.446959 0.642863 0.045 Uiso 1 1 calc R U . . .
C17 C 1.03172(18) 0.0521(4) 0.67579(6) 0.0358(5) Uani 1 1 d . . . . .
H17A H 1.008300 0.181659 0.694595 0.054 Uiso 1 1 calc R U . . .
H17B H 1.112670 -0.001975 0.687556 0.054 Uiso 1 1 calc R U . . .
H17C H 0.972746 -0.072392 0.677535 0.054 Uiso 1 1 calc R U . . .
C18 C 0.80597(15) 0.7656(3) 0.51014(6) 0.0254(4) Uani 1 1 d . . . . .
H18A H 0.775572 0.840513 0.481107 0.038 Uiso 1 1 calc R U . . .
H18B H 0.885156 0.695454 0.506467 0.038 Uiso 1 1 calc R U . . .
H18C H 0.814727 0.879461 0.535085 0.038 Uiso 1 1 calc R U . . .
C19 C 0.69712(16) 0.3721(3) 0.47504(6) 0.0240(4) Uani 1 1 d . . . . .
H19A H 0.635183 0.253524 0.477486 0.036 Uiso 1 1 calc R U . . .
H19B H 0.776615 0.299563 0.473324 0.036 Uiso 1 1 calc R U . . .
H19C H 0.676689 0.463381 0.447021 0.036 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 1.4512(11) . ?
S1 C2 1.6974(16) . ?
S1 C18 1.7659(17) . ?
S1 C19 1.7629(16) . ?
O1 C5 1.219(2) . ?
O3 C1 1.362(2) . ?
O3 C14 1.4760(19) . ?
O4 C1 1.2300(19) . ?
C1 C2 1.429(2) . ?
C2 C3 1.483(2) . ?
C3 C4 1.356(2) . ?
C3 C13 1.506(2) . ?
C4 C5 1.471(2) . ?
C4 C6 1.496(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 C11 1.390(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.395(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.391(3) . ?
C9 C10 1.387(3) . ?
C9 C12 1.512(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.516(2) . ?
C14 C16 1.515(2) . ?
C14 C17 1.527(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?

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 C2 111.39(7) . . ?
O2 S1 C18 108.71(8) . . ?
O2 S1 C19 111.92(8) . . ?
C2 S1 C18 111.24(8) . . ?
C2 S1 C19 111.11(8) . . ?
C19 S1 C18 102.10(9) . . ?
C1 O3 C14 121.15(12) . . ?
O3 C1 C2 110.93(13) . . ?
O4 C1 O3 123.80(15) . . ?
O4 C1 C2 125.21(15) . . ?
C1 C2 S1 115.98(12) . . ?
C1 C2 C3 125.89(15) . . ?
C3 C2 S1 116.62(12) . . ?
C2 C3 C13 115.95(14) . . ?
C4 C3 C2 122.14(15) . . ?
C4 C3 C13 121.73(15) . . ?
C3 C4 C5 120.92(14) . . ?
C3 C4 C6 123.23(15) . . ?
C5 C4 C6 115.84(14) . . ?
O1 C5 C4 124.01(15) . . ?
O1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C7 C6 C4 120.22(15) . . ?
C7 C6 C11 118.48(15) . . ?
C11 C6 C4 121.27(15) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.44(16) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.13(17) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C12 120.78(17) . . ?
C10 C9 C8 118.02(15) . . ?
C10 C9 C12 121.18(17) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.15(16) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.76(17) . . ?
C10 C11 H11 119.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 C15 110.51(14) . . ?
O3 C14 C16 110.46(14) . . ?
O3 C14 C17 101.94(13) . . ?
C15 C14 C17 110.64(16) . . ?
C16 C14 C15 112.45(15) . . ?
C16 C14 C17 110.36(15) . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 C2 C3 C4 68.9(2) . . . . ?
S1 C2 C3 C13 -106.29(16) . . . . ?
O2 S1 C2 C1 -174.67(12) . . . . ?
O2 S1 C2 C3 -7.87(15) . . . . ?
O3 C1 C2 S1 177.11(11) . . . . ?
O3 C1 C2 C3 11.7(2) . . . . ?
O4 C1 C2 S1 -5.6(2) . . . . ?
O4 C1 C2 C3 -171.03(16) . . . . ?
C1 O3 C14 C15 -67.6(2) . . . . ?
C1 O3 C14 C16 57.5(2) . . . . ?
C1 O3 C14 C17 174.75(15) . . . . ?
C1 C2 C3 C4 -125.78(19) . . . . ?
C1 C2 C3 C13 59.0(2) . . . . ?
C2 C3 C4 C5 12.0(2) . . . . ?
C2 C3 C4 C6 -168.92(15) . . . . ?
C3 C4 C5 O1 -173.17(16) . . . . ?
C3 C4 C6 C7 74.9(2) . . . . ?
C3 C4 C6 C11 -107.3(2) . . . . ?
C4 C6 C7 C8 177.23(16) . . . . ?
C4 C6 C11 C10 -177.53(16) . . . . ?
C5 C4 C6 C7 -105.99(18) . . . . ?
C5 C4 C6 C11 71.8(2) . . . . ?
C6 C4 C5 O1 7.7(2) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C7 C6 C11 C10 0.3(3) . . . . ?
C7 C8 C9 C10 1.0(3) . . . . ?
C7 C8 C9 C12 -177.41(17) . . . . ?
C8 C9 C10 C11 -1.3(3) . . . . ?
C9 C10 C11 C6 0.7(3) . . . . ?
C11 C6 C7 C8 -0.6(3) . . . . ?
C12 C9 C10 C11 177.07(17) . . . . ?
C13 C3 C4 C5 -173.07(16) . . . . ?
C13 C3 C4 C6 6.0(3) . . . . ?
C14 O3 C1 O4 11.0(2) . . . . ?
C14 O3 C1 C2 -171.64(14) . . . . ?
C18 S1 C2 C1 -53.21(15) . . . . ?
C18 S1 C2 C3 113.60(14) . . . . ?
C19 S1 C2 C1 59.81(15) . . . . ?
C19 S1 C2 C3 -133.38(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
