# Supplementary Information (SI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2400530'
loop_
_audit_author_name
_audit_author_address
Li
;Huaibei Normal University
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 O2 S'
_chemical_formula_sum            'C23 H18 O2 S'
_chemical_formula_weight         358.43
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.64(2)
_cell_length_b                   6.895(5)
_cell_length_c                   18.824(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.56(3)
_cell_angle_gamma                90
_cell_volume                     3700(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2450
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      19.56
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0797 after correction.
The Ratio of minimum to maximum transmission is 0.8534.
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    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1254
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52356
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.483
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2653
_reflns_number_total             4250
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4250
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.049
_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)+(0.0460P)²+2.2194P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1435
_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. Uiso/Uaniso restraints and constraints
C22 \\sim O2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
3. Same fragment restrains
{C22, O2A} sigma for 1-2: 0.01, 1-3: 0.02
as in
{C22, O2}
4. Others
 Sof(O2A)=1-FVAR(1)
 Sof(O2)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C15(H15)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_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 0.57852(2) 0.59351(9) 0.56386(3) 0.0643(2) Uani 1 1 d . . . . .
O1 O 0.63457(6) 0.3416(2) 0.34731(8) 0.0562(4) Uani 1 1 d . . . . .
C1 C 0.58538(8) 0.6370(3) 0.47455(12) 0.0495(5) Uani 1 1 d . . . . .
C2 C 0.61911(7) 0.5238(3) 0.44965(11) 0.0451(5) Uani 1 1 d . . . . .
C3 C 0.64095(7) 0.3962(3) 0.50373(11) 0.0454(5) Uani 1 1 d . . . . .
C4 C 0.67710(8) 0.2621(3) 0.49964(12) 0.0538(6) Uani 1 1 d . . . . .
H4 H 0.690786 0.245732 0.457218 0.065 Uiso 1 1 calc R U . . .
C5 C 0.69223(9) 0.1548(3) 0.55873(13) 0.0623(6) Uani 1 1 d . . . . .
H5 H 0.716620 0.066843 0.556207 0.075 Uiso 1 1 calc R U . . .
C6 C 0.67183(10) 0.1750(4) 0.62224(14) 0.0675(7) Uani 1 1 d . . . . .
H6 H 0.682314 0.098928 0.661356 0.081 Uiso 1 1 calc R U . . .
C7 C 0.63657(9) 0.3053(4) 0.62790(13) 0.0640(7) Uani 1 1 d . . . . .
H7 H 0.622964 0.319149 0.670510 0.077 Uiso 1 1 calc R U . . .
C8 C 0.62140(8) 0.4169(3) 0.56879(12) 0.0522(6) Uani 1 1 d . . . . .
C9 C 0.55575(8) 0.7868(3) 0.43689(12) 0.0512(5) Uani 1 1 d . . . . .
C10 C 0.52340(9) 0.7370(4) 0.38043(14) 0.0654(7) Uani 1 1 d . . . . .
H10 H 0.520108 0.608050 0.366269 0.078 Uiso 1 1 calc R U . . .
C11 C 0.49600(10) 0.8782(4) 0.34509(16) 0.0789(8) Uani 1 1 d . . . . .
H11 H 0.474277 0.844102 0.307222 0.095 Uiso 1 1 calc R U . . .
C12 C 0.50066(11) 1.0681(4) 0.36550(17) 0.0777(8) Uani 1 1 d . . . . .
H12 H 0.482421 1.163042 0.341149 0.093 Uiso 1 1 calc R U . . .
C13 C 0.53222(10) 1.1184(4) 0.42188(17) 0.0755(8) Uani 1 1 d . . . . .
H13 H 0.535198 1.247400 0.436093 0.091 Uiso 1 1 calc R U . . .
C14 C 0.55941(9) 0.9785(3) 0.45735(14) 0.0628(6) Uani 1 1 d . . . . .
H14 H 0.580621 1.013576 0.495757 0.075 Uiso 1 1 calc R U . . .
C15 C 0.63276(8) 0.5381(3) 0.37520(11) 0.0470(5) Uani 1 1 d . . . . .
H15 H 0.608384 0.610327 0.346149 0.056 Uiso 1 1 calc R U . . .
C16 C 0.67948(8) 0.6341(3) 0.36844(11) 0.0456(5) Uani 1 1 d . . . . .
C17 C 0.70359(9) 0.6004(3) 0.30974(12) 0.0598(6) Uani 1 1 d . . . . .
H17 H 0.691612 0.512112 0.275333 0.072 Uiso 1 1 calc R U . . .
C18 C 0.74489(10) 0.6945(4) 0.30092(14) 0.0700(7) Uani 1 1 d . . . . .
H18 H 0.760659 0.669088 0.261003 0.084 Uiso 1 1 calc R U . . .
C19 C 0.76272(10) 0.8247(4) 0.35062(14) 0.0687(7) Uani 1 1 d . . . . .
H19 H 0.790714 0.888505 0.344866 0.082 Uiso 1 1 calc R U . . .
C20 C 0.73935(10) 0.8613(4) 0.40893(15) 0.0733(8) Uani 1 1 d . . . . .
H20 H 0.751351 0.950754 0.442878 0.088 Uiso 1 1 calc R U . . .
C21 C 0.69790(9) 0.7659(4) 0.41777(13) 0.0642(7) Uani 1 1 d . . . . .
H21 H 0.682299 0.791574 0.457818 0.077 Uiso 1 1 calc R U . . .
C22 C 0.60706(10) 0.2958(4) 0.28845(14) 0.0638(7) Uani 1 1 d D U . . .
O2 O 0.5841(6) 0.4139(14) 0.2534(5) 0.090(2) Uani 0.84(4) 1 d D . P A 1
C23 C 0.61307(11) 0.0891(4) 0.26960(17) 0.0881(10) Uani 1 1 d . . . . .
H23A H 0.644858 0.050263 0.283226 0.132 Uiso 1 1 calc R U . . .
H23B H 0.606066 0.072603 0.219048 0.132 Uiso 1 1 calc R U . . .
H23C H 0.592163 0.010641 0.294308 0.132 Uiso 1 1 calc R U . . .
O2A O 0.5706(9) 0.376(5) 0.272(3) 0.063(8) Uani 0.16(4) 1 d D U P A 2


_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 C1 1.738(3) . ?
S1 C8 1.726(2) . ?
O1 C15 1.456(3) . ?
O1 C22 1.334(3) . ?
C1 C2 1.360(3) . ?
C1 C9 1.474(3) . ?
C2 C3 1.441(3) . ?
C2 C15 1.494(3) . ?
C3 C4 1.396(3) . ?
C3 C8 1.402(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.364(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.387(3) . ?
C9 C10 1.384(3) . ?
C9 C14 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.367(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.509(3) . ?
C16 C17 1.378(3) . ?
C16 C21 1.368(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.360(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.364(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9300 . ?
C22 O2 1.203(4) . ?
C22 C23 1.482(4) . ?
C22 O2A 1.197(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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
C8 S1 C1 91.56(11) . . ?
C22 O1 C15 118.78(19) . . ?
C2 C1 S1 112.65(17) . . ?
C2 C1 C9 129.2(2) . . ?
C9 C1 S1 118.19(16) . . ?
C1 C2 C3 112.4(2) . . ?
C1 C2 C15 123.0(2) . . ?
C3 C2 C15 124.60(19) . . ?
C4 C3 C2 129.7(2) . . ?
C4 C3 C8 118.5(2) . . ?
C8 C3 C2 111.84(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.2(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.7 . . ?
C6 C7 C8 118.6(2) . . ?
C8 C7 H7 120.7 . . ?
C3 C8 S1 111.54(17) . . ?
C7 C8 S1 126.89(19) . . ?
C7 C8 C3 121.6(2) . . ?
C10 C9 C1 120.4(2) . . ?
C14 C9 C1 120.9(2) . . ?
C14 C9 C10 118.7(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
O1 C15 C2 107.35(16) . . ?
O1 C15 H15 108.7 . . ?
O1 C15 C16 108.35(17) . . ?
C2 C15 H15 108.7 . . ?
C2 C15 C16 115.02(18) . . ?
C16 C15 H15 108.7 . . ?
C17 C16 C15 120.74(19) . . ?
C21 C16 C15 121.4(2) . . ?
C21 C16 C17 117.8(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 120.9(2) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
O1 C22 C23 110.7(3) . . ?
O2 C22 O1 122.8(5) . . ?
O2 C22 C23 126.1(4) . . ?
O2A C22 O1 122.7(17) . . ?
O2A C22 C23 119.9(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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 C1 C2 C3 -0.2(2) . . . . ?
S1 C1 C2 C15 -177.94(16) . . . . ?
S1 C1 C9 C10 -115.8(2) . . . . ?
S1 C1 C9 C14 63.8(3) . . . . ?
O1 C15 C16 C17 37.8(3) . . . . ?
O1 C15 C16 C21 -146.3(2) . . . . ?
C1 S1 C8 C3 1.31(17) . . . . ?
C1 S1 C8 C7 -179.2(2) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C1 C2 C3 C8 1.2(3) . . . . ?
C1 C2 C15 O1 -133.1(2) . . . . ?
C1 C2 C15 C16 106.2(2) . . . . ?
C1 C9 C10 C11 -179.5(2) . . . . ?
C1 C9 C14 C13 179.3(2) . . . . ?
C2 C1 C9 C10 65.0(3) . . . . ?
C2 C1 C9 C14 -115.4(3) . . . . ?
C2 C3 C4 C5 -179.7(2) . . . . ?
C2 C3 C8 S1 -1.7(2) . . . . ?
C2 C3 C8 C7 178.8(2) . . . . ?
C2 C15 C16 C17 157.9(2) . . . . ?
C2 C15 C16 C21 -26.2(3) . . . . ?
C3 C2 C15 O1 49.5(3) . . . . ?
C3 C2 C15 C16 -71.2(3) . . . . ?
C3 C4 C5 C6 0.9(4) . . . . ?
C4 C3 C8 S1 178.34(16) . . . . ?
C4 C3 C8 C7 -1.2(3) . . . . ?
C4 C5 C6 C7 -1.2(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C6 C7 C8 S1 -178.5(2) . . . . ?
C6 C7 C8 C3 1.0(4) . . . . ?
C8 S1 C1 C2 -0.61(18) . . . . ?
C8 S1 C1 C9 -179.90(18) . . . . ?
C8 C3 C4 C5 0.2(3) . . . . ?
C9 C1 C2 C3 179.0(2) . . . . ?
C9 C1 C2 C15 1.3(4) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C10 C9 C14 C13 -1.1(4) . . . . ?
C10 C11 C12 C13 -0.8(4) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C14 C9 C10 C11 0.9(4) . . . . ?
C15 O1 C22 O2 7.4(12) . . . . ?
C15 O1 C22 C23 -178.6(2) . . . . ?
C15 O1 C22 O2A -27(3) . . . . ?
C15 C2 C3 C4 -1.1(4) . . . . ?
C15 C2 C3 C8 178.89(19) . . . . ?
C15 C16 C17 C18 176.5(2) . . . . ?
C15 C16 C21 C20 -176.2(2) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C16 C21 C20 -0.2(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C16 -0.2(4) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C22 O1 C15 C2 121.1(2) . . . . ?
C22 O1 C15 C16 -114.1(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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2400640'
loop_
_audit_author_name
_audit_author_address
Li
;Huaibei Normal University
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-11-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 O2 S2'
_chemical_formula_sum            'C20 H20 O2 S2'
_chemical_formula_weight         356.48
_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'
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                   5.8241(3)
_cell_length_b                   10.0409(6)
_cell_length_c                   29.8544(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1745.86(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      72.53
_cell_measurement_theta_min      4.40
_shelx_estimated_absorpt_T_max   0.765
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.6324.
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    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25343
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.501
_diffrn_reflns_theta_min         8.168
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.702
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                3383
_reflns_number_total             3434
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1386 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.039(5)
_refine_ls_extinction_coef       0.0062(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+0.3331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C20(H20A,H20B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B)
2.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C10(H10), C12(H12), C13(H13), C11(H11), C4(H4), C7(H7), C5(H5),
 C6(H6)
;
_atom_sites_solution_hydrogens   geom
_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
S2 S 0.31040(10) 0.47451(6) 0.63412(2) 0.04249(17) Uani 1 1 d . . . . .
S1 S 0.83935(11) 0.20023(6) 0.67105(2) 0.04746(18) Uani 1 1 d . . . . .
O2 O 0.2146(3) 0.40734(19) 0.59595(7) 0.0562(5) Uani 1 1 d . . . . .
O1 O 0.1549(3) 0.5217(2) 0.66806(7) 0.0608(5) Uani 1 1 d . . . . .
C1 C 0.6252(4) 0.2687(2) 0.63825(7) 0.0381(4) Uani 1 1 d . . . . .
C9 C 0.5904(4) 0.2043(2) 0.59379(7) 0.0377(4) Uani 1 1 d . . . . .
C14 C 0.3913(4) 0.1326(2) 0.58476(8) 0.0458(5) Uani 1 1 d . . . . .
H14 H 0.273094 0.129952 0.605670 0.055 Uiso 1 1 calc R U . . .
C10 C 0.7646(4) 0.2090(2) 0.56217(8) 0.0439(5) Uani 1 1 d . . . . .
H10 H 0.898430 0.256314 0.568111 0.053 Uiso 1 1 calc R U . . .
C2 C 0.5161(4) 0.3701(2) 0.65987(7) 0.0392(5) Uani 1 1 d . . . . .
C3 C 0.6023(4) 0.3947(2) 0.70484(7) 0.0421(5) Uani 1 1 d . . . . .
C12 C 0.5430(5) 0.0699(3) 0.51313(8) 0.0501(6) Uani 1 1 d . . . . .
H12 H 0.527433 0.023815 0.486271 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3700(5) 0.0653(3) 0.54459(9) 0.0516(6) Uani 1 1 d . . . . .
H13 H 0.237612 0.016537 0.538740 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7388(5) 0.1427(3) 0.52147(8) 0.0489(6) Uani 1 1 d . . . . .
H11 H 0.853899 0.147530 0.499933 0.059 Uiso 1 1 calc R U . . .
C15 C 0.4653(4) 0.6149(2) 0.61304(9) 0.0450(5) Uani 1 1 d . . . . .
H15 H 0.350169 0.672962 0.599181 0.054 Uiso 1 1 calc R U . . .
C4 C 0.5349(5) 0.4872(3) 0.73741(9) 0.0576(7) Uani 1 1 d . . . . .
H4 H 0.412176 0.544315 0.732080 0.069 Uiso 1 1 calc R U . . .
C8 C 0.7843(4) 0.3084(2) 0.71497(7) 0.0449(5) Uani 1 1 d . . . . .
C7 C 0.8993(5) 0.3137(3) 0.75594(9) 0.0597(7) Uani 1 1 d . . . . .
H7 H 1.018327 0.254965 0.762317 0.072 Uiso 1 1 calc R U . . .
C5 C 0.6527(6) 0.4926(3) 0.77756(9) 0.0682(8) Uani 1 1 d . . . . .
H5 H 0.609937 0.555083 0.798998 0.082 Uiso 1 1 calc R U . . .
C16 C 0.5770(6) 0.6974(3) 0.64962(11) 0.0657(8) Uani 1 1 d . . . . .
H16A H 0.704245 0.648669 0.662673 0.079 Uiso 1 1 calc R U . . .
H16B H 0.466443 0.716164 0.673087 0.079 Uiso 1 1 calc R U . . .
C6 C 0.8323(7) 0.4074(4) 0.78642(9) 0.0706(9) Uani 1 1 d . . . . .
H6 H 0.909330 0.413694 0.813623 0.085 Uiso 1 1 calc R U . . .
C20 C 0.6334(7) 0.5809(3) 0.57637(12) 0.0745(10) Uani 1 1 d . . . . .
H20A H 0.557395 0.529279 0.553253 0.089 Uiso 1 1 calc R U . . .
H20B H 0.758402 0.528142 0.588439 0.089 Uiso 1 1 calc R U . . .
C17 C 0.6632(7) 0.8276(3) 0.62910(14) 0.0782(10) Uani 1 1 d . . . . .
H17A H 0.534280 0.877739 0.617311 0.094 Uiso 1 1 calc R U . . .
H17B H 0.736584 0.881077 0.652072 0.094 Uiso 1 1 calc R U . . .
C18 C 0.8297(7) 0.8003(4) 0.59252(18) 0.1003(15) Uani 1 1 d . . . . .
H18A H 0.965088 0.757870 0.604968 0.120 Uiso 1 1 calc R U . . .
H18B H 0.876918 0.883776 0.579035 0.120 Uiso 1 1 calc R U . . .
C19 C 0.7268(9) 0.7105(4) 0.55653(16) 0.1029(16) Uani 1 1 d . . . . .
H19A H 0.843568 0.689751 0.534443 0.123 Uiso 1 1 calc R U . . .
H19B H 0.603490 0.757487 0.541461 0.123 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
S2 O2 1.4369(19) . ?
S2 O1 1.4394(19) . ?
S2 C2 1.768(2) . ?
S2 C15 1.788(3) . ?
S1 C1 1.728(2) . ?
S1 C8 1.733(2) . ?
C1 C9 1.490(3) . ?
C1 C2 1.363(3) . ?
C9 C14 1.391(3) . ?
C9 C10 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.382(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(3) . ?
C2 C3 1.454(3) . ?
C3 C4 1.401(3) . ?
C3 C8 1.402(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(4) . ?
C12 C11 1.377(4) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C15 H15 0.9800 . ?
C15 C16 1.517(4) . ?
C15 C20 1.508(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(4) . ?
C8 C7 1.395(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.365(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.529(4) . ?
C6 H6 0.9300 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C19 1.529(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.486(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.525(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?

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 S2 O1 117.93(13) . . ?
O2 S2 C2 109.24(11) . . ?
O2 S2 C15 106.67(12) . . ?
O1 S2 C2 108.40(11) . . ?
O1 S2 C15 107.79(12) . . ?
C2 S2 C15 106.19(12) . . ?
C1 S1 C8 92.63(11) . . ?
C9 C1 S1 115.51(16) . . ?
C2 C1 S1 111.42(17) . . ?
C2 C1 C9 133.0(2) . . ?
C14 C9 C1 120.7(2) . . ?
C10 C9 C1 119.5(2) . . ?
C10 C9 C14 119.7(2) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 C9 119.8(2) . . ?
C13 C14 H14 120.1 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C11 C10 H10 120.0 . . ?
C1 C2 S2 123.58(17) . . ?
C1 C2 C3 113.8(2) . . ?
C3 C2 S2 122.31(18) . . ?
C4 C3 C2 131.0(2) . . ?
C4 C3 C8 118.2(2) . . ?
C8 C3 C2 110.8(2) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.6(2) . . ?
C12 C13 H13 119.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
S2 C15 H15 105.8 . . ?
C16 C15 S2 113.2(2) . . ?
C16 C15 H15 105.8 . . ?
C20 C15 S2 113.87(19) . . ?
C20 C15 H15 105.8 . . ?
C20 C15 C16 111.6(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C8 S1 111.36(17) . . ?
C7 C8 S1 126.7(2) . . ?
C7 C8 C3 121.9(2) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 C8 118.2(3) . . ?
C6 C7 H7 120.9 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C15 C16 C17 108.6(3) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C15 C20 H20A 110.0 . . ?
C15 C20 H20B 110.0 . . ?
C15 C20 C19 108.6(3) . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 C16 110.5(3) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
C17 C18 C19 111.7(3) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.3 . . ?
C19 C18 H18B 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 C20 111.7(3) . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?

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
S2 C2 C3 C4 7.3(4) . . . . ?
S2 C2 C3 C8 -172.23(17) . . . . ?
S2 C15 C16 C17 -169.1(2) . . . . ?
S2 C15 C20 C19 171.5(3) . . . . ?
S1 C1 C9 C14 111.6(2) . . . . ?
S1 C1 C9 C10 -64.3(3) . . . . ?
S1 C1 C2 S2 172.68(13) . . . . ?
S1 C1 C2 C3 -0.8(3) . . . . ?
S1 C8 C7 C6 179.3(2) . . . . ?
O2 S2 C2 C1 22.4(2) . . . . ?
O2 S2 C2 C3 -164.70(19) . . . . ?
O2 S2 C15 C16 179.7(2) . . . . ?
O2 S2 C15 C20 -51.5(3) . . . . ?
O1 S2 C2 C1 152.1(2) . . . . ?
O1 S2 C2 C3 -35.0(2) . . . . ?
O1 S2 C15 C16 52.2(2) . . . . ?
O1 S2 C15 C20 -179.0(2) . . . . ?
C1 S1 C8 C3 0.72(19) . . . . ?
C1 S1 C8 C7 -179.4(3) . . . . ?
C1 C9 C14 C13 -175.1(2) . . . . ?
C1 C9 C10 C11 176.3(2) . . . . ?
C1 C2 C3 C4 -179.1(3) . . . . ?
C1 C2 C3 C8 1.4(3) . . . . ?
C9 C1 C2 S2 -9.9(4) . . . . ?
C9 C1 C2 C3 176.6(2) . . . . ?
C9 C14 C13 C12 -0.8(4) . . . . ?
C9 C10 C11 C12 -1.6(4) . . . . ?
C14 C9 C10 C11 0.4(4) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C2 S2 C15 C16 -63.8(2) . . . . ?
C2 S2 C15 C20 65.0(3) . . . . ?
C2 C1 C9 C14 -65.7(3) . . . . ?
C2 C1 C9 C10 118.4(3) . . . . ?
C2 C3 C4 C5 -177.8(3) . . . . ?
C2 C3 C8 S1 -1.3(3) . . . . ?
C2 C3 C8 C7 178.9(2) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C3 C8 C7 C6 -0.9(4) . . . . ?
C13 C12 C11 C10 1.6(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C15 S2 C2 C1 -92.3(2) . . . . ?
C15 S2 C2 C3 80.6(2) . . . . ?
C15 C16 C17 C18 -58.6(4) . . . . ?
C15 C20 C19 C18 54.7(5) . . . . ?
C4 C3 C8 S1 179.1(2) . . . . ?
C4 C3 C8 C7 -0.7(4) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C8 S1 C1 C9 -177.82(17) . . . . ?
C8 S1 C1 C2 0.06(19) . . . . ?
C8 C3 C4 C5 1.7(4) . . . . ?
C8 C7 C6 C5 1.5(5) . . . . ?
C16 C15 C20 C19 -58.9(4) . . . . ?
C16 C17 C18 C19 56.3(4) . . . . ?
C20 C15 C16 C17 60.9(4) . . . . ?
C17 C18 C19 C20 -54.9(5) . . . . ?

_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_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2400641'
loop_
_audit_author_name
_audit_author_address
Li
;Huaibei Normal University
China
;
_audit_update_record             
;
2024-11-05 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;
_audit_creation_date             2024-10-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 O2 S3'
_chemical_formula_sum            'C28 H18 O2 S3'
_chemical_formula_weight         482.60
_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'
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                   12.6015(4)
_cell_length_b                   14.4095(5)
_cell_length_c                   13.0640(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.5440(10)
_cell_angle_gamma                90
_cell_volume                     2285.42(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      3.53
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.9231.
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    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51323
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.733
_diffrn_reflns_theta_min         3.356
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5127
_reflns_number_total             7293
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         7293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.039
_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)+(0.0432P)²+0.5873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C14(H14), C24(H24), C18(H18), C10(H10), C21(H21), C7(H7), C28(H28),
 C11(H11), C5(H5), C12(H12), C13(H13), C25(H25), C20(H20), C19(H19), C6(H6),
 C26(H26), C27(H27)
;
_atom_sites_solution_hydrogens   geom
_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
S3 S 0.26053(3) 0.64992(2) 0.11718(3) 0.03601(10) Uani 1 1 d . . . . .
S1 S 0.15350(4) 0.38853(3) 0.20459(4) 0.05190(12) Uani 1 1 d . . . . .
S2 S 0.48576(3) 0.64904(3) 0.42816(3) 0.04950(12) Uani 1 1 d . . . . .
O2 O 0.30613(9) 0.63648(8) 0.02879(8) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.19008(9) 0.72909(7) 0.11276(9) 0.0471(3) Uani 1 1 d . . . . .
C16 C 0.37102(11) 0.65705(9) 0.23371(11) 0.0350(3) Uani 1 1 d . . . . .
C15 C 0.36008(12) 0.64217(10) 0.33394(11) 0.0375(3) Uani 1 1 d . . . . .
C2 C 0.18852(11) 0.54991(10) 0.13782(11) 0.0359(3) Uani 1 1 d . . . . .
C23 C 0.26339(13) 0.62417(10) 0.37496(12) 0.0409(3) Uani 1 1 d . . . . .
C17 C 0.48320(12) 0.67591(10) 0.23111(12) 0.0395(3) Uani 1 1 d . . . . .
C1 C 0.24151(12) 0.46819(10) 0.17234(11) 0.0379(3) Uani 1 1 d . . . . .
C3 C 0.07291(11) 0.54921(10) 0.13351(12) 0.0400(3) Uani 1 1 d . . . . .
C9 C 0.35800(12) 0.44139(10) 0.18722(12) 0.0385(3) Uani 1 1 d . . . . .
C8 C 0.04343(13) 0.46432(11) 0.17008(13) 0.0462(4) Uani 1 1 d . . . . .
C4 C -0.00883(13) 0.61668(12) 0.09923(14) 0.0494(4) Uani 1 1 d . . . . .
H4 H 0.007796 0.673228 0.072879 0.059 Uiso 1 1 calc R U . . .
C22 C 0.55498(12) 0.67210(11) 0.33369(13) 0.0444(3) Uani 1 1 d . . . . .
C14 C 0.41980(13) 0.40802(12) 0.28455(13) 0.0475(4) Uani 1 1 d . . . . .
H14 H 0.387580 0.400926 0.340325 0.057 Uiso 1 1 calc R U . . .
C24 C 0.17042(14) 0.67973(12) 0.34678(14) 0.0501(4) Uani 1 1 d . . . . .
H24 H 0.166251 0.727053 0.297454 0.060 Uiso 1 1 calc R U . . .
C18 C 0.52800(14) 0.69767(13) 0.14677(15) 0.0524(4) Uani 1 1 d . . . . .
H18 H 0.482589 0.703101 0.078013 0.063 Uiso 1 1 calc R U . . .
C10 C 0.40649(14) 0.44713(12) 0.10395(14) 0.0511(4) Uani 1 1 d . . . . .
H10 H 0.364943 0.466400 0.037311 0.061 Uiso 1 1 calc R U . . .
C21 C 0.66839(14) 0.68577(14) 0.35314(16) 0.0578(4) Uani 1 1 d . . . . .
H21 H 0.714703 0.682437 0.421696 0.069 Uiso 1 1 calc R U . . .
C7 C -0.06362(15) 0.44639(15) 0.17612(17) 0.0626(5) Uani 1 1 d . . . . .
H7 H -0.081864 0.389712 0.200945 0.075 Uiso 1 1 calc R U . . .
C28 C 0.26768(16) 0.55424(13) 0.44951(15) 0.0581(4) Uani 1 1 d . . . . .
H28 H 0.329302 0.516078 0.469576 0.070 Uiso 1 1 calc R U . . .
C11 C 0.51617(16) 0.42441(13) 0.11927(16) 0.0600(5) Uani 1 1 d . . . . .
H11 H 0.548342 0.429317 0.063213 0.072 Uiso 1 1 calc R U . . .
C5 C -0.11402(14) 0.59813(15) 0.10508(17) 0.0625(5) Uani 1 1 d . . . . .
H5 H -0.168497 0.642771 0.082037 0.075 Uiso 1 1 calc R U . . .
C12 C 0.57780(15) 0.39463(14) 0.21692(17) 0.0619(5) Uani 1 1 d . . . . .
H12 H 0.652069 0.380840 0.227613 0.074 Uiso 1 1 calc R U . . .
C13 C 0.52940(15) 0.38531(14) 0.29854(16) 0.0603(5) Uani 1 1 d . . . . .
H13 H 0.570694 0.363463 0.364120 0.072 Uiso 1 1 calc R U . . .
C25 C 0.08399(17) 0.66563(15) 0.39108(18) 0.0650(5) Uani 1 1 d . . . . .
H25 H 0.021625 0.702928 0.370878 0.078 Uiso 1 1 calc R U . . .
C20 C 0.70918(15) 0.70418(15) 0.26839(18) 0.0666(5) Uani 1 1 d . . . . .
H20 H 0.784589 0.712306 0.279110 0.080 Uiso 1 1 calc R U . . .
C19 C 0.63966(15) 0.71089(15) 0.16668(17) 0.0640(5) Uani 1 1 d . . . . .
H19 H 0.669287 0.724694 0.110479 0.077 Uiso 1 1 calc R U . . .
C6 C -0.14101(15) 0.51482(16) 0.14435(18) 0.0680(5) Uani 1 1 d . . . . .
H6 H -0.212453 0.505138 0.149255 0.082 Uiso 1 1 calc R U . . .
C26 C 0.08965(19) 0.59678(16) 0.4649(2) 0.0761(6) Uani 1 1 d . . . . .
H26 H 0.031523 0.587874 0.495149 0.091 Uiso 1 1 calc R U . . .
C27 C 0.18067(19) 0.54131(16) 0.49384(19) 0.0776(6) Uani 1 1 d . . . . .
H27 H 0.184158 0.494546 0.543702 0.093 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
S3 O2 1.4340(11) . ?
S3 O1 1.4372(11) . ?
S3 C16 1.7694(14) . ?
S3 C2 1.7619(14) . ?
S1 C1 1.7250(15) . ?
S1 C8 1.7276(17) . ?
S2 C15 1.7286(15) . ?
S2 C22 1.7237(17) . ?
C16 C15 1.370(2) . ?
C16 C17 1.4489(19) . ?
C15 C23 1.480(2) . ?
C2 C1 1.369(2) . ?
C2 C3 1.4428(19) . ?
C23 C24 1.385(2) . ?
C23 C28 1.392(2) . ?
C17 C22 1.403(2) . ?
C17 C18 1.402(2) . ?
C1 C9 1.479(2) . ?
C3 C8 1.399(2) . ?
C3 C4 1.400(2) . ?
C9 C14 1.387(2) . ?
C9 C10 1.386(2) . ?
C8 C7 1.396(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(2) . ?
C22 C21 1.397(2) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(2) . ?
C21 H21 0.9300 . ?
C21 C20 1.366(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.371(3) . ?
C28 H28 0.9300 . ?
C28 C27 1.383(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(3) . ?
C13 H13 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.372(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.385(3) . ?
C19 H19 0.9300 . ?
C6 H6 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.366(3) . ?
C27 H27 0.9300 . ?

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 S3 O1 116.83(7) . . ?
O2 S3 C16 107.94(7) . . ?
O2 S3 C2 110.29(7) . . ?
O1 S3 C16 108.88(7) . . ?
O1 S3 C2 108.51(7) . . ?
C2 S3 C16 103.57(6) . . ?
C1 S1 C8 92.26(7) . . ?
C22 S2 C15 92.53(7) . . ?
C15 C16 S3 123.77(11) . . ?
C15 C16 C17 113.61(13) . . ?
C17 C16 S3 122.58(11) . . ?
C16 C15 S2 111.35(11) . . ?
C16 C15 C23 132.63(13) . . ?
C23 C15 S2 116.00(11) . . ?
C1 C2 S3 121.88(11) . . ?
C1 C2 C3 113.90(13) . . ?
C3 C2 S3 123.77(11) . . ?
C24 C23 C15 121.50(14) . . ?
C24 C23 C28 118.41(16) . . ?
C28 C23 C15 119.92(15) . . ?
C22 C17 C16 110.71(13) . . ?
C18 C17 C16 131.41(14) . . ?
C18 C17 C22 117.87(14) . . ?
C2 C1 S1 111.34(11) . . ?
C2 C1 C9 130.31(13) . . ?
C9 C1 S1 118.33(11) . . ?
C8 C3 C2 110.51(13) . . ?
C8 C3 C4 118.46(14) . . ?
C4 C3 C2 131.02(14) . . ?
C14 C9 C1 120.30(14) . . ?
C10 C9 C1 120.80(13) . . ?
C10 C9 C14 118.88(14) . . ?
C3 C8 S1 111.95(11) . . ?
C7 C8 S1 126.05(14) . . ?
C7 C8 C3 122.00(16) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.02(17) . . ?
C5 C4 H4 120.5 . . ?
C17 C22 S2 111.79(11) . . ?
C21 C22 S2 125.90(14) . . ?
C21 C22 C17 122.32(16) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 C9 119.92(16) . . ?
C13 C14 H14 120.0 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.70(17) . . ?
C25 C24 H24 119.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.34(17) . . ?
C19 C18 H18 120.3 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.44(16) . . ?
C11 C10 H10 119.8 . . ?
C22 C21 H21 121.0 . . ?
C20 C21 C22 117.96(17) . . ?
C20 C21 H21 121.0 . . ?
C8 C7 H7 121.0 . . ?
C6 C7 C8 118.00(18) . . ?
C6 C7 H7 121.0 . . ?
C23 C28 H28 119.9 . . ?
C27 C28 C23 120.25(18) . . ?
C27 C28 H28 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.24(17) . . ?
C12 C11 H11 119.9 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C6 121.75(18) . . ?
C6 C5 H5 119.1 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.68(17) . . ?
C13 C12 H12 120.2 . . ?
C14 C13 H13 119.6 . . ?
C12 C13 C14 120.74(17) . . ?
C12 C13 H13 119.6 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.22(19) . . ?
C26 C25 H25 119.9 . . ?
C21 C20 H20 119.6 . . ?
C21 C20 C19 120.83(17) . . ?
C19 C20 H20 119.6 . . ?
C18 C19 C20 121.62(18) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C7 C6 C5 120.72(17) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.99(19) . . ?
C27 C26 H26 120.0 . . ?
C28 C27 H27 119.8 . . ?
C26 C27 C28 120.42(19) . . ?
C26 C27 H27 119.8 . . ?

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
S3 C16 C15 S2 176.96(8) . . . . ?
S3 C16 C15 C23 -4.7(2) . . . . ?
S3 C16 C17 C22 -176.38(11) . . . . ?
S3 C16 C17 C18 4.8(2) . . . . ?
S3 C2 C1 S1 170.77(8) . . . . ?
S3 C2 C1 C9 -7.7(2) . . . . ?
S3 C2 C3 C8 -170.25(11) . . . . ?
S3 C2 C3 C4 10.4(2) . . . . ?
S1 C1 C9 C14 -53.30(18) . . . . ?
S1 C1 C9 C10 125.23(14) . . . . ?
S1 C8 C7 C6 -179.47(16) . . . . ?
S2 C15 C23 C24 128.35(14) . . . . ?
S2 C15 C23 C28 -46.94(18) . . . . ?
S2 C22 C21 C20 -179.47(15) . . . . ?
O2 S3 C16 C15 -159.77(12) . . . . ?
O2 S3 C16 C17 17.80(13) . . . . ?
O2 S3 C2 C1 67.92(14) . . . . ?
O2 S3 C2 C3 -120.28(12) . . . . ?
O1 S3 C16 C15 72.49(13) . . . . ?
O1 S3 C16 C17 -109.94(12) . . . . ?
O1 S3 C2 C1 -162.94(12) . . . . ?
O1 S3 C2 C3 8.86(14) . . . . ?
C16 S3 C2 C1 -47.35(14) . . . . ?
C16 S3 C2 C3 124.45(12) . . . . ?
C16 C15 C23 C24 -49.9(2) . . . . ?
C16 C15 C23 C28 134.77(18) . . . . ?
C16 C17 C22 S2 -1.38(16) . . . . ?
C16 C17 C22 C21 178.61(15) . . . . ?
C16 C17 C18 C19 -178.85(17) . . . . ?
C15 S2 C22 C17 0.81(12) . . . . ?
C15 S2 C22 C21 -179.17(16) . . . . ?
C15 C16 C17 C22 1.42(18) . . . . ?
C15 C16 C17 C18 -177.41(16) . . . . ?
C15 C23 C24 C25 -175.77(16) . . . . ?
C15 C23 C28 C27 175.40(18) . . . . ?
C2 S3 C16 C15 -42.83(13) . . . . ?
C2 S3 C16 C17 134.74(12) . . . . ?
C2 C1 C9 C14 125.06(18) . . . . ?
C2 C1 C9 C10 -56.4(2) . . . . ?
C2 C3 C8 S1 -1.52(16) . . . . ?
C2 C3 C8 C7 178.66(16) . . . . ?
C2 C3 C4 C5 -179.13(17) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C23 C28 C27 C26 0.1(4) . . . . ?
C17 C16 C15 S2 -0.81(15) . . . . ?
C17 C16 C15 C23 177.54(15) . . . . ?
C17 C22 C21 C20 0.6(3) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C1 S1 C8 C3 0.49(13) . . . . ?
C1 S1 C8 C7 -179.70(17) . . . . ?
C1 C2 C3 C8 2.14(18) . . . . ?
C1 C2 C3 C4 -177.22(16) . . . . ?
C1 C9 C14 C13 -178.39(16) . . . . ?
C1 C9 C10 C11 178.20(16) . . . . ?
C3 C2 C1 S1 -1.78(16) . . . . ?
C3 C2 C1 C9 179.77(14) . . . . ?
C3 C8 C7 C6 0.3(3) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C9 C14 C13 C12 -0.6(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C8 S1 C1 C2 0.74(12) . . . . ?
C8 S1 C1 C9 179.40(12) . . . . ?
C8 C3 C4 C5 1.6(2) . . . . ?
C8 C7 C6 C5 1.6(3) . . . . ?
C4 C3 C8 S1 177.92(12) . . . . ?
C4 C3 C8 C7 -1.9(2) . . . . ?
C4 C5 C6 C7 -1.9(3) . . . . ?
C22 S2 C15 C16 0.01(12) . . . . ?
C22 S2 C15 C23 -178.64(12) . . . . ?
C22 C17 C18 C19 2.4(2) . . . . ?
C22 C21 C20 C19 1.3(3) . . . . ?
C14 C9 C10 C11 -3.2(3) . . . . ?
C24 C23 C28 C27 0.0(3) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C18 C17 C22 S2 177.63(12) . . . . ?
C18 C17 C22 C21 -2.4(2) . . . . ?
C10 C9 C14 C13 3.0(3) . . . . ?
C10 C11 C12 C13 1.6(3) . . . . ?
C21 C20 C19 C18 -1.3(3) . . . . ?
C28 C23 C24 C25 -0.4(3) . . . . ?
C11 C12 C13 C14 -1.8(3) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
