# 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. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2175071'
loop_
_audit_author_name
_audit_author_address
'Ye Peng'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2022-05-26 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
_audit_creation_date             2022-05-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 N3 S'
_chemical_formula_sum            'C24 H25 N3 S'
_chemical_formula_weight         387.53
_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'
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/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                   10.5924(10)
_cell_length_b                   12.6329(11)
_cell_length_c                   15.3842(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.600(4)
_cell_angle_gamma                90
_cell_volume                     2056.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6352
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1444 before and 0.0919 after correction.
The Ratio of minimum to maximum transmission is 0.8400.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23070
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.899
_diffrn_reflns_theta_min         2.087
_diffrn_ambient_temperature      296
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE TXS PHOTON 100'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   TXS
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_type              'Rotaing Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4311
_reflns_number_total             6405
_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 (Bruker, 2019)'
_computing_data_collection       'APEX3 V2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         6405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.033
_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)+(0.0820P)²+1.3322P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C16(H16), C5(H5), C23(H23), C4(H4), C17(H17), C20(H20),
 C18(H18), C22(H22), C21(H21)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C13(H13A,H13B,H13C)
;
_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 0.65746(7) 0.38859(5) 0.63315(4) 0.04759(19) Uani 1 1 d . . . . .
N1 N 0.50732(16) 0.11372(13) 0.56701(12) 0.0310(4) Uani 1 1 d . . . . .
N2 N 0.52025(17) 0.03453(13) 0.62534(12) 0.0344(4) Uani 1 1 d . . . . .
N3 N 0.63730(18) 0.03692(14) 0.65686(12) 0.0356(4) Uani 1 1 d . . . . .
C15 C 0.30741(19) 0.21651(15) 0.56376(14) 0.0314(4) Uani 1 1 d . . . . .
C14 C 0.38625(19) 0.13299(16) 0.52143(14) 0.0331(4) Uani 1 1 d . . . . .
H14A H 0.337876 0.065936 0.518407 0.040 Uiso 1 1 calc R U . . .
H14B H 0.401409 0.155188 0.461079 0.040 Uiso 1 1 calc R U . . .
C24 C 0.19848(19) 0.25556(15) 0.51553(15) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.62947(19) 0.25410(16) 0.49580(14) 0.0311(4) Uani 1 1 d . . . . .
C6 C 0.6230(2) 0.22656(17) 0.40724(14) 0.0338(4) Uani 1 1 d . . . . .
H6 H 0.615560 0.154396 0.390402 0.041 Uiso 1 1 calc R U . . .
C8 C 0.61691(19) 0.16841(15) 0.56055(14) 0.0315(4) Uani 1 1 d . . . . .
C9 C 0.6995(2) 0.11857(16) 0.61906(15) 0.0344(4) Uani 1 1 d . . . . .
C2 C 0.64757(19) 0.36031(16) 0.52069(15) 0.0334(4) Uani 1 1 d . . . . .
C3 C 0.6547(2) 0.43695(17) 0.45604(16) 0.0387(5) Uani 1 1 d . . . . .
H3 H 0.666870 0.508955 0.472148 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3340(2) 0.25226(18) 0.64650(15) 0.0395(5) Uani 1 1 d . . . . .
H16 H 0.406789 0.226716 0.678234 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1166(2) 0.32758(16) 0.55639(17) 0.0406(5) Uani 1 1 d . . . . .
C5 C 0.6277(2) 0.30569(19) 0.34403(16) 0.0401(5) Uani 1 1 d . . . . .
H5 H 0.619387 0.287903 0.284041 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1670(2) 0.22433(17) 0.42867(16) 0.0385(5) Uani 1 1 d . . . . .
H23 H 0.220610 0.176260 0.400416 0.046 Uiso 1 1 calc R U . . .
C4 C 0.6444(2) 0.41036(19) 0.36928(17) 0.0431(5) Uani 1 1 d . . . . .
H4 H 0.648793 0.464098 0.326328 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2541(3) 0.3271(2) 0.68553(17) 0.0479(6) Uani 1 1 d . . . . .
H17 H 0.275134 0.352755 0.742409 0.058 Uiso 1 1 calc R U . . .
C20 C 0.0061(2) 0.36286(19) 0.5091(2) 0.0517(7) Uani 1 1 d . . . . .
H20 H -0.050110 0.409715 0.536285 0.062 Uiso 1 1 calc R U . . .
C10 C 0.8354(2) 0.14080(19) 0.6415(2) 0.0465(6) Uani 1 1 d . . . . .
H10A H 0.843081 0.170414 0.701067 0.056 Uiso 1 1 calc R U . . .
H10B H 0.865771 0.195188 0.601067 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1482(3) 0.36208(19) 0.64208(18) 0.0489(6) Uani 1 1 d . . . . .
H18 H 0.094233 0.410545 0.669587 0.059 Uiso 1 1 calc R U . . .
C11 C 0.9193(2) 0.0443(2) 0.63704(19) 0.0466(6) Uani 1 1 d . . . . .
H11A H 0.886376 -0.011029 0.675522 0.056 Uiso 1 1 calc R U . . .
H11B H 0.913853 0.016540 0.576822 0.056 Uiso 1 1 calc R U . . .
C22 C 0.0611(2) 0.2620(2) 0.3847(2) 0.0488(6) Uani 1 1 d . . . . .
H22 H 0.043058 0.241223 0.326063 0.059 Uiso 1 1 calc R U . . .
C12 C 1.0555(2) 0.0637(2) 0.6627(2) 0.0530(7) Uani 1 1 d . . . . .
H12A H 1.061755 0.084182 0.724861 0.064 Uiso 1 1 calc R U . . .
H12B H 1.085862 0.124283 0.628558 0.064 Uiso 1 1 calc R U . . .
C21 C -0.0210(2) 0.3311(2) 0.4258(2) 0.0552(7) Uani 1 1 d . . . . .
H21 H -0.095440 0.355683 0.395537 0.066 Uiso 1 1 calc R U . . .
C1 C 0.6847(3) 0.5287(2) 0.6363(2) 0.0533(7) Uani 1 1 d . . . . .
H1A H 0.618243 0.564817 0.601194 0.080 Uiso 1 1 calc R U . . .
H1B H 0.767149 0.544321 0.612767 0.080 Uiso 1 1 calc R U . . .
H1C H 0.683684 0.553640 0.696570 0.080 Uiso 1 1 calc R U . . .
C13 C 1.1417(3) -0.0292(2) 0.6496(3) 0.0659(9) Uani 1 1 d . . . . .
H13A H 1.131217 -0.054093 0.589398 0.099 Uiso 1 1 calc R U . . .
H13B H 1.120268 -0.086449 0.689348 0.099 Uiso 1 1 calc R U . . .
H13C H 1.229559 -0.007518 0.661628 0.099 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 C2 1.765(2) . ?
S1 C1 1.794(3) . ?
N1 N2 1.347(2) . ?
N1 C14 1.454(3) . ?
N1 C8 1.358(3) . ?
N2 N3 1.311(3) . ?
N3 C9 1.368(3) . ?
C15 C14 1.511(3) . ?
C15 C24 1.431(3) . ?
C15 C16 1.368(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C24 C19 1.423(3) . ?
C24 C23 1.418(3) . ?
C7 C6 1.405(3) . ?
C7 C8 1.481(3) . ?
C7 C2 1.406(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.397(3) . ?
C8 C9 1.378(3) . ?
C9 C10 1.492(3) . ?
C2 C3 1.392(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(3) . ?
C19 C20 1.421(4) . ?
C19 C18 1.414(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.387(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.369(3) . ?
C4 H4 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.354(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.361(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.511(3) . ?
C18 H18 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.499(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.403(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.506(4) . ?
C21 H21 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
C2 S1 C1 103.20(12) . . ?
N2 N1 C14 120.44(16) . . ?
N2 N1 C8 111.42(17) . . ?
C8 N1 C14 128.13(17) . . ?
N3 N2 N1 107.17(16) . . ?
N2 N3 C9 109.00(17) . . ?
C24 C15 C14 117.74(18) . . ?
C16 C15 C14 122.5(2) . . ?
C16 C15 C24 119.7(2) . . ?
N1 C14 C15 113.68(17) . . ?
N1 C14 H14A 108.8 . . ?
N1 C14 H14B 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
C19 C24 C15 119.0(2) . . ?
C23 C24 C15 122.83(19) . . ?
C23 C24 C19 118.2(2) . . ?
C6 C7 C8 117.99(18) . . ?
C6 C7 C2 120.03(19) . . ?
C2 C7 C8 121.98(19) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 H6 120.1 . . ?
N1 C8 C7 121.61(19) . . ?
N1 C8 C9 103.82(17) . . ?
C9 C8 C7 134.37(19) . . ?
N3 C9 C8 108.59(19) . . ?
N3 C9 C10 121.5(2) . . ?
C8 C9 C10 129.9(2) . . ?
C7 C2 S1 117.47(16) . . ?
C3 C2 S1 123.82(17) . . ?
C3 C2 C7 118.7(2) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(2) . . ?
C4 C3 H3 119.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(2) . . ?
C17 C16 H16 119.6 . . ?
C20 C19 C24 118.6(2) . . ?
C18 C19 C24 119.1(2) . . ?
C18 C19 C20 122.3(2) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C24 C23 H23 119.3 . . ?
C22 C23 C24 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C3 C4 C5 120.5(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(2) . . ?
C21 C20 H20 119.2 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 113.6(2) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C19 C18 H18 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.7(2) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
C11 C12 C13 114.8(2) . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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 -178.97(18) . . . . ?
N1 N2 N3 C9 0.5(2) . . . . ?
N1 C8 C9 N3 0.5(2) . . . . ?
N1 C8 C9 C10 179.3(2) . . . . ?
N2 N1 C14 C15 95.1(2) . . . . ?
N2 N1 C8 C7 175.25(18) . . . . ?
N2 N1 C8 C9 -0.3(2) . . . . ?
N2 N3 C9 C8 -0.6(2) . . . . ?
N2 N3 C9 C10 -179.5(2) . . . . ?
N3 C9 C10 C11 50.0(3) . . . . ?
C15 C24 C19 C20 -177.67(19) . . . . ?
C15 C24 C19 C18 2.8(3) . . . . ?
C15 C24 C23 C22 179.0(2) . . . . ?
C15 C16 C17 C18 1.8(4) . . . . ?
C14 N1 N2 N3 -178.94(17) . . . . ?
C14 N1 C8 C7 -6.0(3) . . . . ?
C14 N1 C8 C9 178.44(19) . . . . ?
C14 C15 C24 C19 174.78(18) . . . . ?
C14 C15 C24 C23 -4.2(3) . . . . ?
C14 C15 C16 C17 -176.9(2) . . . . ?
C24 C15 C14 N1 168.30(17) . . . . ?
C24 C15 C16 C17 0.6(3) . . . . ?
C24 C19 C20 C21 -1.4(4) . . . . ?
C24 C19 C18 C17 -0.4(3) . . . . ?
C24 C23 C22 C21 -1.5(4) . . . . ?
C7 C6 C5 C4 2.9(3) . . . . ?
C7 C8 C9 N3 -174.1(2) . . . . ?
C7 C8 C9 C10 4.6(4) . . . . ?
C7 C2 C3 C4 0.0(3) . . . . ?
C6 C7 C8 N1 -66.1(3) . . . . ?
C6 C7 C8 C9 107.8(3) . . . . ?
C6 C7 C2 S1 -178.92(16) . . . . ?
C6 C7 C2 C3 2.1(3) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
C8 N1 N2 N3 -0.1(2) . . . . ?
C8 N1 C14 C15 -83.6(3) . . . . ?
C8 C7 C6 C5 176.58(19) . . . . ?
C8 C7 C2 S1 1.0(3) . . . . ?
C8 C7 C2 C3 -178.05(19) . . . . ?
C8 C9 C10 C11 -128.6(3) . . . . ?
C9 C10 C11 C12 -177.7(2) . . . . ?
C2 C7 C6 C5 -3.5(3) . . . . ?
C2 C7 C8 N1 114.0(2) . . . . ?
C2 C7 C8 C9 -72.1(3) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C16 C15 C14 N1 -14.2(3) . . . . ?
C16 C15 C24 C19 -2.8(3) . . . . ?
C16 C15 C24 C23 178.2(2) . . . . ?
C16 C17 C18 C19 -1.9(4) . . . . ?
C19 C24 C23 C22 0.0(3) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C23 C24 C19 C20 1.4(3) . . . . ?
C23 C24 C19 C18 -178.2(2) . . . . ?
C23 C22 C21 C20 1.5(4) . . . . ?
C20 C19 C18 C17 -180.0(2) . . . . ?
C10 C11 C12 C13 -174.0(3) . . . . ?
C18 C19 C20 C21 178.2(2) . . . . ?
C1 S1 C2 C7 178.35(18) . . . . ?
C1 S1 C2 C3 -2.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
