# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

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

data_2022062002_0m
_database_code_depnum_ccdc_archive 'CCDC 2233028'
loop_
_audit_author_name
_audit_author_address
'Chaoman Huang'
;Zhejiang Normal University
China
;
_audit_update_record             
;
2022-12-27 deposited with the CCDC.	2023-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H21 N3 O2 S'
_chemical_formula_sum            'C25 H21 N3 O2 S'
_chemical_formula_weight         427.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6654(6)
_cell_length_b                   23.1002(14)
_cell_length_c                   12.1164(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.245(2)
_cell_angle_gamma                90
_cell_volume                     2123.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7202
_cell_measurement_temperature    152.00
_cell_measurement_theta_max      25.96
_cell_measurement_theta_min      2.83
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.965
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6856
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1022 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.9195.
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    1.337
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31988
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.826
_diffrn_ambient_temperature      152.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3486
_reflns_number_total             4846
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_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         0.188
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4846
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      0.968
_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)+(0.0558P)²+0.9373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1315
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C8(H8), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), 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
C1 C 0.2239(4) 0.55809(12) 0.4266(2) 0.0774(8) Uani 1 1 d . . . . .
H1 H 0.205821 0.560384 0.502425 0.093 Uiso 1 1 calc R U . . .
C2 C 0.3768(4) 0.54785(11) 0.3921(2) 0.0719(7) Uani 1 1 d . . . . .
H2 H 0.485869 0.541204 0.438335 0.086 Uiso 1 1 calc R U . . .
C3 C 0.1763(3) 0.55882(11) 0.2470(2) 0.0713(7) Uani 1 1 d . . . . .
H3 H 0.119518 0.561383 0.172167 0.086 Uiso 1 1 calc R U . . .
C4 C 0.4818(3) 0.53737(8) 0.20762(16) 0.0459(4) Uani 1 1 d . . . . .
C5 C 0.5395(2) 0.48037(8) 0.20010(15) 0.0442(4) Uani 1 1 d . . . . .
C6 C 0.6658(2) 0.46711(8) 0.13238(15) 0.0427(4) Uani 1 1 d . . . . .
C7 C 0.7359(3) 0.50999(9) 0.07112(16) 0.0495(5) Uani 1 1 d . . . . .
H7 H 0.821256 0.501150 0.023993 0.059 Uiso 1 1 calc R U . . .
C8 C 0.6766(3) 0.56595(9) 0.08152(17) 0.0524(5) Uani 1 1 d . . . . .
H8 H 0.724501 0.595665 0.040704 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5501(3) 0.58130(9) 0.14875(16) 0.0483(5) Uani 1 1 d . . . . .
C10 C 0.4918(3) 0.64314(9) 0.15490(19) 0.0605(6) Uani 1 1 d . . . . .
H10A H 0.410253 0.652769 0.087518 0.091 Uiso 1 1 calc R U . . .
H10B H 0.594803 0.668671 0.160605 0.091 Uiso 1 1 calc R U . . .
H10C H 0.432272 0.648336 0.220602 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4888(3) 0.42740(8) 0.24864(17) 0.0501(5) Uani 1 1 d . . . . .
H11 H 0.404634 0.423921 0.298680 0.060 Uiso 1 1 calc R U . . .
C12 C 0.5802(2) 0.38340(9) 0.21159(17) 0.0468(4) Uani 1 1 d . . . . .
C13 C 0.5672(3) 0.32153(9) 0.24161(19) 0.0519(5) Uani 1 1 d . . . . .
C14 C 0.4904(4) 0.28073(11) 0.1668(2) 0.0705(7) Uani 1 1 d . . . . .
H14 H 0.454953 0.291319 0.091104 0.085 Uiso 1 1 calc R U . . .
C15 C 0.4646(4) 0.22459(12) 0.2006(3) 0.0873(9) Uani 1 1 d . . . . .
H15 H 0.411215 0.196818 0.148599 0.105 Uiso 1 1 calc R U . . .
C16 C 0.5163(4) 0.20922(12) 0.3098(3) 0.0887(9) Uani 1 1 d . . . . .
H16 H 0.498222 0.170729 0.333291 0.106 Uiso 1 1 calc R U . . .
C17 C 0.5933(4) 0.24867(13) 0.3843(3) 0.0827(8) Uani 1 1 d . . . . .
H17 H 0.629886 0.237552 0.459536 0.099 Uiso 1 1 calc R U . . .
C18 C 0.6188(3) 0.30527(11) 0.3511(2) 0.0659(6) Uani 1 1 d . . . . .
H18 H 0.671768 0.332801 0.403822 0.079 Uiso 1 1 calc R U . . .
C19 C 0.9933(2) 0.36263(8) 0.24542(16) 0.0433(4) Uani 1 1 d . . . . .
C20 C 1.0266(3) 0.40951(9) 0.31643(17) 0.0517(5) Uani 1 1 d . . . . .
H20 H 0.984664 0.446946 0.293564 0.062 Uiso 1 1 calc R U . . .
C21 C 1.1209(3) 0.40125(10) 0.42012(18) 0.0561(5) Uani 1 1 d . . . . .
H21 H 1.142633 0.433298 0.469293 0.067 Uiso 1 1 calc R U . . .
C22 C 1.1854(3) 0.34705(10) 0.45501(18) 0.0553(5) Uani 1 1 d . . . . .
C23 C 1.1496(3) 0.30093(10) 0.3832(2) 0.0632(6) Uani 1 1 d . . . . .
H23 H 1.191653 0.263503 0.406018 0.076 Uiso 1 1 calc R U . . .
C24 C 1.0539(3) 0.30814(9) 0.27914(19) 0.0577(5) Uani 1 1 d . . . . .
H24 H 1.029647 0.275898 0.230692 0.069 Uiso 1 1 calc R U . . .
C25 C 1.2928(4) 0.33885(13) 0.5672(2) 0.0806(8) Uani 1 1 d . . . . .
H25A H 1.418352 0.341927 0.560421 0.121 Uiso 1 1 calc R U . . .
H25B H 1.268756 0.300534 0.596292 0.121 Uiso 1 1 calc R U . . .
H25C H 1.261676 0.368739 0.618382 0.121 Uiso 1 1 calc R U . . .
N1 N 0.0965(4) 0.56484(11) 0.3373(3) 0.0927(8) Uani 1 1 d . . . . .
N2 N 0.3505(2) 0.54850(7) 0.27822(14) 0.0530(4) Uani 1 1 d . . . . .
N3 N 0.6899(2) 0.40585(7) 0.13642(13) 0.0452(4) Uani 1 1 d . . . . .
O1 O 0.9621(2) 0.41138(7) 0.04902(13) 0.0648(4) Uani 1 1 d . . . . .
O2 O 0.8248(2) 0.31642(7) 0.06742(12) 0.0617(4) Uani 1 1 d . . . . .
S1 S 0.87415(6) 0.37198(2) 0.11263(4) 0.04797(16) Uani 1 1 d . . . . .


_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
C1 H1 0.9500 . ?
C1 C2 1.321(4) . ?
C1 N1 1.359(4) . ?
C2 H2 0.9500 . ?
C2 N2 1.365(3) . ?
C3 H3 0.9500 . ?
C3 N1 1.334(3) . ?
C3 N2 1.356(3) . ?
C4 C5 1.396(3) . ?
C4 C9 1.386(3) . ?
C4 N2 1.434(2) . ?
C5 C6 1.390(3) . ?
C5 C11 1.435(3) . ?
C6 C7 1.391(3) . ?
C6 N3 1.427(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(3) . ?
C9 C10 1.502(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.348(3) . ?
C12 C13 1.482(3) . ?
C12 N3 1.423(2) . ?
C13 C14 1.380(3) . ?
C13 C18 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.357(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 C24 1.383(3) . ?
C19 S1 1.746(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.370(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C22 C23 1.378(3) . ?
C22 C25 1.497(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
N3 S1 1.6750(16) . ?
O1 S1 1.4235(15) . ?
O2 S1 1.4251(16) . ?

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
C2 C1 H1 125.2 . . ?
C2 C1 N1 109.7(2) . . ?
N1 C1 H1 125.2 . . ?
C1 C2 H2 126.0 . . ?
C1 C2 N2 108.0(3) . . ?
N2 C2 H2 126.0 . . ?
N1 C3 H3 125.1 . . ?
N1 C3 N2 109.8(3) . . ?
N2 C3 H3 125.1 . . ?
C5 C4 N2 117.64(17) . . ?
C9 C4 C5 120.69(18) . . ?
C9 C4 N2 121.68(18) . . ?
C4 C5 C11 132.11(17) . . ?
C6 C5 C4 120.02(17) . . ?
C6 C5 C11 107.84(17) . . ?
C5 C6 N3 107.22(15) . . ?
C7 C6 C5 120.87(18) . . ?
C7 C6 N3 131.78(17) . . ?
C6 C7 H7 121.3 . . ?
C8 C7 C6 117.39(18) . . ?
C8 C7 H7 121.3 . . ?
C7 C8 H8 118.1 . . ?
C7 C8 C9 123.70(18) . . ?
C9 C8 H8 118.1 . . ?
C4 C9 C8 117.32(18) . . ?
C4 C9 C10 122.26(19) . . ?
C8 C9 C10 120.41(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11 125.6 . . ?
C12 C11 C5 108.81(17) . . ?
C12 C11 H11 125.6 . . ?
C11 C12 C13 126.10(17) . . ?
C11 C12 N3 108.76(17) . . ?
N3 C12 C13 125.13(17) . . ?
C14 C13 C12 122.3(2) . . ?
C18 C13 C12 118.6(2) . . ?
C18 C13 C14 118.8(2) . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.7(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.7(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.4(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.1(3) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 120.3(2) . . ?
C20 C19 S1 120.11(15) . . ?
C24 C19 S1 119.60(16) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.5(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C25 121.0(2) . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C25 120.6(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.6(2) . . ?
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 . . ?
C3 N1 C1 106.2(2) . . ?
C2 N2 C4 125.9(2) . . ?
C3 N2 C2 106.3(2) . . ?
C3 N2 C4 127.77(19) . . ?
C6 N3 S1 124.45(13) . . ?
C12 N3 C6 107.32(15) . . ?
C12 N3 S1 122.00(13) . . ?
N3 S1 C19 103.99(8) . . ?
O1 S1 C19 110.62(10) . . ?
O1 S1 N3 105.73(9) . . ?
O1 S1 O2 119.20(10) . . ?
O2 S1 C19 108.53(9) . . ?
O2 S1 N3 107.64(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
C1 C2 N2 C3 -0.7(3) . . . . ?
C1 C2 N2 C4 -177.8(2) . . . . ?
C2 C1 N1 C3 -0.4(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C4 C5 C6 N3 -176.58(17) . . . . ?
C4 C5 C11 C12 177.6(2) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C5 C4 C9 C10 -179.84(19) . . . . ?
C5 C4 N2 C2 72.3(3) . . . . ?
C5 C4 N2 C3 -104.2(3) . . . . ?
C5 C6 C7 C8 0.8(3) . . . . ?
C5 C6 N3 C12 -2.3(2) . . . . ?
C5 C6 N3 S1 -154.81(14) . . . . ?
C5 C11 C12 C13 180.0(2) . . . . ?
C5 C11 C12 N3 -1.2(2) . . . . ?
C6 C5 C11 C12 -0.3(2) . . . . ?
C6 C7 C8 C9 -0.7(3) . . . . ?
C6 N3 S1 C19 94.70(16) . . . . ?
C6 N3 S1 O1 -21.86(18) . . . . ?
C6 N3 S1 O2 -150.27(15) . . . . ?
C7 C6 N3 C12 -178.1(2) . . . . ?
C7 C6 N3 S1 29.4(3) . . . . ?
C7 C8 C9 C4 0.0(3) . . . . ?
C7 C8 C9 C10 -179.6(2) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C9 C4 C5 C11 -178.1(2) . . . . ?
C9 C4 N2 C2 -107.6(3) . . . . ?
C9 C4 N2 C3 75.9(3) . . . . ?
C11 C5 C6 C7 177.93(18) . . . . ?
C11 C5 C6 N3 1.6(2) . . . . ?
C11 C12 C13 C14 109.3(3) . . . . ?
C11 C12 C13 C18 -64.5(3) . . . . ?
C11 C12 N3 C6 2.2(2) . . . . ?
C11 C12 N3 S1 155.51(16) . . . . ?
C12 C13 C14 C15 -173.5(2) . . . . ?
C12 C13 C18 C17 174.1(2) . . . . ?
C12 N3 S1 C19 -53.99(17) . . . . ?
C12 N3 S1 O1 -170.55(16) . . . . ?
C12 N3 S1 O2 61.03(18) . . . . ?
C13 C12 N3 C6 -178.98(19) . . . . ?
C13 C12 N3 S1 -25.7(3) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C14 C13 C18 C17 0.1(3) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C19 C24 C23 -0.8(3) . . . . ?
C20 C19 S1 N3 -52.68(17) . . . . ?
C20 C19 S1 O1 60.41(18) . . . . ?
C20 C19 S1 O2 -167.07(15) . . . . ?
C20 C21 C22 C23 -1.2(3) . . . . ?
C20 C21 C22 C25 178.2(2) . . . . ?
C21 C22 C23 C24 0.6(3) . . . . ?
C22 C23 C24 C19 0.4(4) . . . . ?
C24 C19 C20 C21 0.3(3) . . . . ?
C24 C19 S1 N3 127.26(17) . . . . ?
C24 C19 S1 O1 -119.65(17) . . . . ?
C24 C19 S1 O2 12.87(19) . . . . ?
C25 C22 C23 C24 -178.7(2) . . . . ?
N1 C1 C2 N2 0.7(3) . . . . ?
N1 C3 N2 C2 0.4(3) . . . . ?
N1 C3 N2 C4 177.5(2) . . . . ?
N2 C3 N1 C1 0.0(3) . . . . ?
N2 C4 C5 C6 179.65(18) . . . . ?
N2 C4 C5 C11 2.0(3) . . . . ?
N2 C4 C9 C8 -179.54(18) . . . . ?
N2 C4 C9 C10 0.0(3) . . . . ?
N3 C6 C7 C8 176.1(2) . . . . ?
N3 C12 C13 C14 -69.3(3) . . . . ?
N3 C12 C13 C18 116.9(2) . . . . ?
S1 C19 C20 C21 -179.78(15) . . . . ?
S1 C19 C24 C23 179.23(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
