# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_231123tsb_cjd_2_54
_database_code_depnum_ccdc_archive 'CCDC 2356795'
loop_
_audit_author_name
_audit_author_address
'shengbiao tang'
;university
China
;
_audit_update_record             
;
2024-05-21 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H24 N2 O3 S'
_chemical_formula_sum            'C25 H24 N2 O3 S'
_chemical_formula_weight         432.52
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.04750(10)
_cell_length_b                   10.4700(2)
_cell_length_c                   12.6844(2)
_cell_angle_alpha                70.9370(10)
_cell_angle_beta                 82.2400(10)
_cell_angle_gamma                84.1790(10)
_cell_volume                     1123.16(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    173.00
_cell_measurement_theta_max      54.985
_cell_measurement_theta_min      5.575
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.850
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0608 after correction.
The Ratio of minimum to maximum transmission is 0.8319.
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    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_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  0.0477
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17147
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.991
_diffrn_reflns_theta_min         3.894
_diffrn_ambient_temperature      173.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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             0.1995994
_diffrn_source_voltage           69.79
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3608
_reflns_number_total             4221
_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         0.329
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.043
_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)+(0.0463P)²+0.5019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C20(H20), C21(H21), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C)
;
_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 0.45359(5) 0.80829(4) 0.46746(3) 0.02584(13) Uani 1 1 d . . . . .
O1 O 0.72094(18) -0.01003(14) 1.03508(11) 0.0505(4) Uani 1 1 d . . . . .
O2 O 0.34832(13) 0.72002(12) 0.45876(10) 0.0309(3) Uani 1 1 d . . . . .
O3 O 0.44432(14) 0.94870(11) 0.39967(10) 0.0327(3) Uani 1 1 d . . . . .
N1 N 0.44671(16) 0.49167(14) 0.81984(11) 0.0282(3) Uani 1 1 d . . . . .
N2 N 0.43811(16) 0.80899(14) 0.59560(11) 0.0285(3) Uani 1 1 d . . . . .
H2 H 0.445370 0.885772 0.608278 0.034 Uiso 1 1 calc R U . . .
C1 C 0.51605(19) 0.58563(16) 0.72782(13) 0.0267(4) Uani 1 1 d . . . . .
H1 H 0.617190 0.579169 0.697057 0.032 Uiso 1 1 calc R U . . .
C2 C 0.41311(19) 0.68967(16) 0.68890(13) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.27554(19) 0.66101(17) 0.75942(14) 0.0274(4) Uani 1 1 d . . . . .
C4 C 0.29981(19) 0.53704(17) 0.83930(14) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.1906(2) 0.4512(2) 0.92575(18) 0.0457(5) Uani 1 1 d . . . . .
H5A H 0.212012 0.356275 0.929366 0.069 Uiso 1 1 calc R U . . .
H5B H 0.089009 0.480462 0.905546 0.069 Uiso 1 1 calc R U . . .
H5C H 0.199280 0.460441 0.999061 0.069 Uiso 1 1 calc R U . . .
C6 C 0.13331(19) 0.74543(17) 0.75086(15) 0.0297(4) Uani 1 1 d . . . . .
C7 C 0.0731(2) 0.80200(19) 0.64940(16) 0.0377(4) Uani 1 1 d . . . . .
H7 H 0.125010 0.788761 0.583132 0.045 Uiso 1 1 calc R U . . .
C8 C -0.0625(2) 0.8778(2) 0.64424(18) 0.0458(5) Uani 1 1 d . . . . .
H8 H -0.102234 0.916642 0.574286 0.055 Uiso 1 1 calc R U . . .
C9 C -0.1399(2) 0.8973(2) 0.73944(19) 0.0445(5) Uani 1 1 d . . . . .
H9 H -0.233741 0.947353 0.735522 0.053 Uiso 1 1 calc R U . . .
C10 C -0.0806(2) 0.8438(2) 0.84068(18) 0.0432(5) Uani 1 1 d . . . . .
H10 H -0.132706 0.858371 0.906372 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0552(2) 0.76863(19) 0.84632(16) 0.0369(4) Uani 1 1 d . . . . .
H11 H 0.095595 0.732395 0.916165 0.044 Uiso 1 1 calc R U . . .
C12 C 0.51565(19) 0.36330(17) 0.87860(14) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.5092(2) 0.31854(19) 0.99464(15) 0.0372(4) Uani 1 1 d . . . . .
H13 H 0.458773 0.373722 1.036337 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5760(2) 0.19340(18) 1.05035(15) 0.0379(4) Uani 1 1 d . . . . .
H14 H 0.570174 0.162590 1.129950 0.045 Uiso 1 1 calc R U . . .
C15 C 0.6508(2) 0.11417(18) 0.98981(15) 0.0347(4) Uani 1 1 d . . . . .
C16 C 0.6591(2) 0.1604(2) 0.87333(16) 0.0404(5) Uani 1 1 d . . . . .
H16 H 0.712689 0.106837 0.831422 0.049 Uiso 1 1 calc R U . . .
C17 C 0.5904(2) 0.28341(18) 0.81804(14) 0.0323(4) Uani 1 1 d . . . . .
H17 H 0.594398 0.313151 0.738539 0.039 Uiso 1 1 calc R U . . .
C18 C 0.7194(3) -0.0598(2) 1.15440(17) 0.0518(6) Uani 1 1 d . . . . .
H18A H 0.769916 -0.150387 1.176587 0.078 Uiso 1 1 calc R U . . .
H18B H 0.615762 -0.064414 1.189327 0.078 Uiso 1 1 calc R U . . .
H18C H 0.771363 0.001305 1.179103 0.078 Uiso 1 1 calc R U . . .
C19 C 0.63401(19) 0.74184(16) 0.43401(13) 0.0261(4) Uani 1 1 d . . . . .
C20 C 0.6527(2) 0.61803(17) 0.41458(14) 0.0292(4) Uani 1 1 d . . . . .
H20 H 0.568728 0.566961 0.421979 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7945(2) 0.56934(18) 0.38437(15) 0.0335(4) Uani 1 1 d . . . . .
H21 H 0.807049 0.484548 0.371001 0.040 Uiso 1 1 calc R U . . .
C22 C 0.9189(2) 0.64253(19) 0.37323(15) 0.0352(4) Uani 1 1 d . . . . .
C23 C 0.8980(2) 0.7657(2) 0.39404(16) 0.0387(5) Uani 1 1 d . . . . .
H23 H 0.982093 0.816269 0.387642 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7570(2) 0.81604(18) 0.42392(15) 0.0345(4) Uani 1 1 d . . . . .
H24 H 0.744342 0.900740 0.437442 0.041 Uiso 1 1 calc R U . . .
C25 C 1.0720(2) 0.5895(2) 0.3372(2) 0.0513(6) Uani 1 1 d . . . . .
H25A H 1.073976 0.490733 0.356948 0.077 Uiso 1 1 calc R U . . .
H25B H 1.146642 0.613907 0.375410 0.077 Uiso 1 1 calc R U . . .
H25C H 1.094913 0.629351 0.255854 0.077 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 1.4306(12) . ?
S1 O3 1.4410(12) . ?
S1 N2 1.6148(14) . ?
S1 C19 1.7618(18) . ?
O1 C15 1.366(2) . ?
O1 C18 1.429(2) . ?
N1 C1 1.379(2) . ?
N1 C4 1.383(2) . ?
N1 C12 1.433(2) . ?
N2 H2 0.8800 . ?
N2 C2 1.425(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(2) . ?
C2 C3 1.428(2) . ?
C3 C4 1.379(2) . ?
C3 C6 1.481(2) . ?
C4 C5 1.493(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.389(3) . ?
C6 C11 1.397(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(2) . ?
C12 C17 1.383(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 C16 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(2) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.387(2) . ?
C19 C24 1.389(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.388(3) . ?
C22 C25 1.508(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 O3 119.01(7) . . ?
O2 S1 N2 108.64(7) . . ?
O2 S1 C19 107.72(8) . . ?
O3 S1 N2 105.44(7) . . ?
O3 S1 C19 106.91(8) . . ?
N2 S1 C19 108.79(8) . . ?
C15 O1 C18 117.24(15) . . ?
C1 N1 C4 109.24(14) . . ?
C1 N1 C12 124.10(14) . . ?
C4 N1 C12 126.48(14) . . ?
S1 N2 H2 118.8 . . ?
C2 N2 S1 122.33(11) . . ?
C2 N2 H2 118.8 . . ?
N1 C1 H1 126.2 . . ?
C2 C1 N1 107.65(15) . . ?
C2 C1 H1 126.2 . . ?
N2 C2 C3 125.17(15) . . ?
C1 C2 N2 126.31(15) . . ?
C1 C2 C3 108.50(14) . . ?
C2 C3 C6 127.89(15) . . ?
C4 C3 C2 106.44(15) . . ?
C4 C3 C6 125.67(15) . . ?
N1 C4 C5 122.11(15) . . ?
C3 C4 N1 108.16(14) . . ?
C3 C4 C5 129.35(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C3 121.57(16) . . ?
C7 C6 C11 118.28(16) . . ?
C11 C6 C3 120.15(16) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.41(18) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.65(19) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.75(18) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.89(18) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 121.00(18) . . ?
C10 C11 H11 119.5 . . ?
C13 C12 N1 121.13(15) . . ?
C17 C12 N1 119.17(15) . . ?
C17 C12 C13 119.70(16) . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.38(17) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.81(17) . . ?
C15 C14 H14 120.1 . . ?
O1 C15 C14 125.08(16) . . ?
O1 C15 C16 115.30(16) . . ?
C14 C15 C16 119.62(17) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.64(17) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.84(16) . . ?
C16 C17 H17 120.1 . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S1 120.17(13) . . ?
C20 C19 C24 120.18(16) . . ?
C24 C19 S1 119.62(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.58(16) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.5 . . ?
C20 C21 C22 121.08(17) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 C25 120.28(18) . . ?
C23 C22 C21 118.48(17) . . ?
C23 C22 C25 121.23(18) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.16(17) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.52(17) . . ?
C23 C24 H24 120.2 . . ?
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 N2 C2 C1 74.5(2) . . . . ?
S1 N2 C2 C3 -107.23(17) . . . . ?
S1 C19 C20 C21 177.64(13) . . . . ?
S1 C19 C24 C23 -177.89(14) . . . . ?
O1 C15 C16 C17 178.85(18) . . . . ?
O2 S1 N2 C2 39.00(15) . . . . ?
O2 S1 C19 C20 -5.14(16) . . . . ?
O2 S1 C19 C24 172.95(13) . . . . ?
O3 S1 N2 C2 167.62(13) . . . . ?
O3 S1 C19 C20 -134.13(14) . . . . ?
O3 S1 C19 C24 43.95(16) . . . . ?
N1 C1 C2 N2 179.23(15) . . . . ?
N1 C1 C2 C3 0.75(19) . . . . ?
N1 C12 C13 C14 179.67(17) . . . . ?
N1 C12 C17 C16 179.08(17) . . . . ?
N2 S1 C19 C20 112.45(14) . . . . ?
N2 S1 C19 C24 -69.47(15) . . . . ?
N2 C2 C3 C4 -179.39(15) . . . . ?
N2 C2 C3 C6 0.5(3) . . . . ?
C1 N1 C4 C3 -0.2(2) . . . . ?
C1 N1 C4 C5 173.35(18) . . . . ?
C1 N1 C12 C13 132.30(19) . . . . ?
C1 N1 C12 C17 -47.4(2) . . . . ?
C1 C2 C3 C4 -0.89(19) . . . . ?
C1 C2 C3 C6 179.03(16) . . . . ?
C2 C3 C4 N1 0.68(19) . . . . ?
C2 C3 C4 C5 -172.29(19) . . . . ?
C2 C3 C6 C7 47.7(3) . . . . ?
C2 C3 C6 C11 -133.06(19) . . . . ?
C3 C6 C7 C8 178.28(18) . . . . ?
C3 C6 C11 C10 -177.91(18) . . . . ?
C4 N1 C1 C2 -0.33(19) . . . . ?
C4 N1 C12 C13 -53.1(3) . . . . ?
C4 N1 C12 C17 127.24(19) . . . . ?
C4 C3 C6 C7 -132.4(2) . . . . ?
C4 C3 C6 C11 46.9(3) . . . . ?
C6 C3 C4 N1 -179.25(16) . . . . ?
C6 C3 C4 C5 7.8(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C6 C11 C10 1.3(3) . . . . ?
C7 C8 C9 C10 1.6(3) . . . . ?
C8 C9 C10 C11 -1.2(3) . . . . ?
C9 C10 C11 C6 -0.3(3) . . . . ?
C11 C6 C7 C8 -1.0(3) . . . . ?
C12 N1 C1 C2 175.09(15) . . . . ?
C12 N1 C4 C3 -175.52(16) . . . . ?
C12 N1 C4 C5 -1.9(3) . . . . ?
C12 C13 C14 C15 0.9(3) . . . . ?
C13 C12 C17 C16 -0.6(3) . . . . ?
C13 C14 C15 O1 179.84(19) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 -1.5(3) . . . . ?
C15 C16 C17 C12 1.7(3) . . . . ?
C17 C12 C13 C14 -0.7(3) . . . . ?
C18 O1 C15 C14 -1.6(3) . . . . ?
C18 O1 C15 C16 178.06(19) . . . . ?
C19 S1 N2 C2 -78.00(15) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C19 C24 C23 0.2(3) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C20 C21 C22 C25 -178.36(17) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C24 C19 C20 C21 -0.4(3) . . . . ?
C25 C22 C23 C24 178.11(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
