# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2145010'
loop_
_audit_author_name
_audit_author_address
'Fuchao Yu'
;Kunming University of Science and Technology
China
;
_audit_update_record             
;
2022-01-27 deposited with the CCDC.	2022-06-16 downloaded from the CCDC.
;
_audit_creation_date             2020-10-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N2 O3 S'
_chemical_formula_sum            'C25 H22 N2 O3 S'
_chemical_formula_weight         430.50
_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/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                   8.1561(9)
_cell_length_b                   20.032(2)
_cell_length_c                   13.5195(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.626(2)
_cell_angle_gamma                90
_cell_volume                     2198.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4449
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0570 before and 0.0365 after correction.
The Ratio of minimum to maximum transmission is 0.8915.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16940
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                2855
_reflns_number_total             4837
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.025
_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)+(0.0552P)²+0.5079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1406
_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), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), 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 0.42211(9) 0.35106(3) 0.35619(5) 0.0421(2) Uani 1 1 d . . . . .
O1 O 0.4254(3) 0.33321(9) 0.45911(14) 0.0567(6) Uani 1 1 d . . . . .
O2 O 0.5642(2) 0.33737(9) 0.30476(16) 0.0599(6) Uani 1 1 d . . . . .
O3 O 0.1575(3) 0.62617(10) 0.47581(14) 0.0584(6) Uani 1 1 d . . . . .
N1 N 0.2679(3) 0.54102(10) 0.38588(15) 0.0408(6) Uani 1 1 d . . . . .
N2 N 0.1977(3) 0.53749(11) 0.64014(17) 0.0515(6) Uani 1 1 d . . . . .
H2 H 0.155854 0.576606 0.645134 0.062 Uiso 1 1 calc R U . . .
C1 C 0.2727(3) 0.57455(12) 0.29270(19) 0.0372(6) Uani 1 1 d . . . . .
C2 C 0.2536(3) 0.30994(12) 0.2910(2) 0.0406(7) Uani 1 1 d . . . . .
C3 C 0.3129(3) 0.47417(12) 0.40713(19) 0.0362(6) Uani 1 1 d . . . . .
C4 C 0.2308(3) 0.51825(13) 0.54825(19) 0.0398(6) Uani 1 1 d . . . . .
C5 C 0.2247(3) 0.50005(14) 0.7286(2) 0.0451(7) Uani 1 1 d . . . . .
C6 C 0.3741(3) 0.43480(12) 0.3393(2) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.392083 0.453933 0.278677 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1778(3) 0.55276(15) 0.2094(2) 0.0496(7) Uani 1 1 d . . . . .
H7 H 0.113726 0.514501 0.212000 0.060 Uiso 1 1 calc R U . . .
C8 C 0.2117(3) 0.57028(13) 0.4690(2) 0.0427(7) Uani 1 1 d . . . . .
C9 C 0.3687(4) 0.63051(13) 0.2871(2) 0.0484(7) Uani 1 1 d . . . . .
H9 H 0.434766 0.645122 0.342844 0.058 Uiso 1 1 calc R U . . .
C10 C 0.2853(3) 0.46187(13) 0.50931(19) 0.0400(7) Uani 1 1 d . . . . .
H10 H 0.302500 0.421482 0.542649 0.048 Uiso 1 1 calc R U . . .
C11 C 0.2708(4) 0.27873(14) 0.2019(2) 0.0557(8) Uani 1 1 d . . . . .
H11 H 0.371439 0.279279 0.174950 0.067 Uiso 1 1 calc R U . . .
C12 C 0.2720(4) 0.64491(16) 0.1151(2) 0.0545(8) Uani 1 1 d . . . . .
C13 C 0.1781(4) 0.58806(17) 0.1218(2) 0.0582(9) Uani 1 1 d . . . . .
H13 H 0.113393 0.573141 0.065654 0.070 Uiso 1 1 calc R U . . .
C14 C 0.1028(4) 0.30990(15) 0.3310(2) 0.0579(8) Uani 1 1 d . . . . .
H14 H 0.091741 0.331017 0.391272 0.069 Uiso 1 1 calc R U . . .
C15 C 0.3670(4) 0.66475(15) 0.1994(2) 0.0582(8) Uani 1 1 d . . . . .
H15 H 0.432299 0.702650 0.196844 0.070 Uiso 1 1 calc R U . . .
C16 C 0.2052(4) 0.43202(15) 0.7309(2) 0.0545(8) Uani 1 1 d . . . . .
H16 H 0.174645 0.408827 0.672341 0.065 Uiso 1 1 calc R U . . .
C17 C 0.2746(4) 0.43040(19) 0.9078(2) 0.0638(9) Uani 1 1 d . . . . .
C18 C 0.2694(4) 0.53350(16) 0.8163(2) 0.0617(9) Uani 1 1 d . . . . .
H18 H 0.283017 0.579594 0.815873 0.074 Uiso 1 1 calc R U . . .
C19 C 0.2306(4) 0.39802(16) 0.8196(2) 0.0614(9) Uani 1 1 d . . . . .
H19 H 0.217657 0.351898 0.819830 0.074 Uiso 1 1 calc R U . . .
C20 C -0.0293(4) 0.27837(17) 0.2806(3) 0.0757(11) Uani 1 1 d . . . . .
H20 H -0.131003 0.278683 0.306313 0.091 Uiso 1 1 calc R U . . .
C21 C 0.2940(4) 0.4987(2) 0.9046(2) 0.0731(10) Uani 1 1 d . . . . .
H21 H 0.324346 0.521805 0.963190 0.088 Uiso 1 1 calc R U . . .
C22 C 0.1353(6) 0.24631(17) 0.1526(3) 0.0753(11) Uani 1 1 d . . . . .
H22 H 0.144950 0.224645 0.092586 0.090 Uiso 1 1 calc R U . . .
C23 C -0.0124(6) 0.24661(19) 0.1932(3) 0.0845(13) Uani 1 1 d . . . . .
H23 H -0.102567 0.224730 0.160430 0.101 Uiso 1 1 calc R U . . .
C24 C 0.2645(5) 0.68468(19) 0.0193(2) 0.0914(13) Uani 1 1 d . . . . .
H24A H 0.374281 0.695319 0.004619 0.137 Uiso 1 1 calc R U . . .
H24B H 0.204007 0.725193 0.026732 0.137 Uiso 1 1 calc R U . . .
H24C H 0.210485 0.658720 -0.033956 0.137 Uiso 1 1 calc R U . . .
C25 C 0.2958(6) 0.3925(2) 1.0054(3) 0.1021(14) Uani 1 1 d . . . . .
H25A H 0.200596 0.399240 1.040675 0.153 Uiso 1 1 calc R U . . .
H25B H 0.391973 0.408634 1.044885 0.153 Uiso 1 1 calc R U . . .
H25C H 0.308398 0.345809 0.992378 0.153 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 O1 1.4343(19) . ?
S1 O2 1.4349(19) . ?
S1 C2 1.762(3) . ?
S1 C6 1.733(3) . ?
O3 C8 1.211(3) . ?
N1 C1 1.432(3) . ?
N1 C3 1.411(3) . ?
N1 C8 1.384(3) . ?
N2 H2 0.8600 . ?
N2 C4 1.353(3) . ?
N2 C5 1.410(3) . ?
C1 C7 1.374(4) . ?
C1 C9 1.374(4) . ?
C2 C11 1.377(4) . ?
C2 C14 1.391(4) . ?
C3 C6 1.342(3) . ?
C3 C10 1.442(3) . ?
C4 C8 1.492(4) . ?
C4 C10 1.340(3) . ?
C5 C16 1.373(4) . ?
C5 C18 1.379(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C13 1.380(4) . ?
C9 H9 0.9300 . ?
C9 C15 1.368(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C22 1.394(5) . ?
C12 C13 1.380(4) . ?
C12 C15 1.372(4) . ?
C12 C24 1.517(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C14 C20 1.371(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C19 1.378(4) . ?
C17 C19 1.374(4) . ?
C17 C21 1.378(5) . ?
C17 C25 1.517(4) . ?
C18 H18 0.9300 . ?
C18 C21 1.381(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C20 C23 1.361(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.372(5) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
O1 S1 O2 118.89(13) . . ?
O1 S1 C2 107.93(13) . . ?
O1 S1 C6 110.57(12) . . ?
O2 S1 C2 107.19(13) . . ?
O2 S1 C6 107.72(12) . . ?
C6 S1 C2 103.39(12) . . ?
C3 N1 C1 126.6(2) . . ?
C8 N1 C1 123.7(2) . . ?
C8 N1 C3 109.7(2) . . ?
C4 N2 H2 116.6 . . ?
C4 N2 C5 126.7(2) . . ?
C5 N2 H2 116.6 . . ?
C7 C1 N1 120.7(2) . . ?
C9 C1 N1 119.8(2) . . ?
C9 C1 C7 119.5(3) . . ?
C11 C2 S1 120.6(2) . . ?
C11 C2 C14 120.6(3) . . ?
C14 C2 S1 118.8(2) . . ?
N1 C3 C10 107.2(2) . . ?
C6 C3 N1 121.7(2) . . ?
C6 C3 C10 131.1(2) . . ?
N2 C4 C8 116.4(2) . . ?
C10 C4 N2 134.8(3) . . ?
C10 C4 C8 108.8(2) . . ?
C16 C5 N2 122.5(3) . . ?
C16 C5 C18 119.0(3) . . ?
C18 C5 N2 118.4(3) . . ?
S1 C6 H6 117.5 . . ?
C3 C6 S1 125.0(2) . . ?
C3 C6 H6 117.5 . . ?
C1 C7 H7 120.2 . . ?
C1 C7 C13 119.5(3) . . ?
C13 C7 H7 120.2 . . ?
O3 C8 N1 127.3(3) . . ?
O3 C8 C4 127.2(3) . . ?
N1 C8 C4 105.5(2) . . ?
C1 C9 H9 120.0 . . ?
C15 C9 C1 120.0(3) . . ?
C15 C9 H9 120.0 . . ?
C3 C10 H10 125.6 . . ?
C4 C10 C3 108.7(2) . . ?
C4 C10 H10 125.6 . . ?
C2 C11 H11 120.5 . . ?
C2 C11 C22 119.1(3) . . ?
C22 C11 H11 120.5 . . ?
C13 C12 C24 120.9(3) . . ?
C15 C12 C13 117.2(3) . . ?
C15 C12 C24 121.9(3) . . ?
C7 C13 C12 121.8(3) . . ?
C7 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C2 C14 H14 120.4 . . ?
C20 C14 C2 119.3(3) . . ?
C20 C14 H14 120.4 . . ?
C9 C15 C12 122.1(3) . . ?
C9 C15 H15 119.0 . . ?
C12 C15 H15 119.0 . . ?
C5 C16 H16 119.9 . . ?
C5 C16 C19 120.1(3) . . ?
C19 C16 H16 119.9 . . ?
C19 C17 C21 117.5(3) . . ?
C19 C17 C25 121.1(4) . . ?
C21 C17 C25 121.3(3) . . ?
C5 C18 H18 119.9 . . ?
C5 C18 C21 120.1(3) . . ?
C21 C18 H18 119.9 . . ?
C16 C19 H19 119.1 . . ?
C17 C19 C16 121.8(3) . . ?
C17 C19 H19 119.1 . . ?
C14 C20 H20 119.8 . . ?
C23 C20 C14 120.3(4) . . ?
C23 C20 H20 119.8 . . ?
C17 C21 C18 121.4(3) . . ?
C17 C21 H21 119.3 . . ?
C18 C21 H21 119.3 . . ?
C11 C22 H22 120.2 . . ?
C23 C22 C11 119.5(4) . . ?
C23 C22 H22 120.2 . . ?
C20 C23 C22 121.1(4) . . ?
C20 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C12 C24 H24A 109.5 . . ?
C12 C24 H24B 109.5 . . ?
C12 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 C25 H25A 109.5 . . ?
C17 C25 H25B 109.5 . . ?
C17 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 C2 C11 C22 179.6(2) . . . . ?
S1 C2 C14 C20 179.6(2) . . . . ?
O1 S1 C2 C11 -135.6(2) . . . . ?
O1 S1 C2 C14 44.7(2) . . . . ?
O1 S1 C6 C3 -13.8(3) . . . . ?
O2 S1 C2 C11 -6.4(3) . . . . ?
O2 S1 C2 C14 173.9(2) . . . . ?
O2 S1 C6 C3 -145.2(2) . . . . ?
N1 C1 C7 C13 176.6(3) . . . . ?
N1 C1 C9 C15 -176.6(3) . . . . ?
N1 C3 C6 S1 -176.28(19) . . . . ?
N1 C3 C10 C4 -1.4(3) . . . . ?
N2 C4 C8 O3 -6.4(4) . . . . ?
N2 C4 C8 N1 174.1(2) . . . . ?
N2 C4 C10 C3 -174.0(3) . . . . ?
N2 C5 C16 C19 -178.9(3) . . . . ?
N2 C5 C18 C21 178.8(3) . . . . ?
C1 N1 C3 C6 3.0(4) . . . . ?
C1 N1 C3 C10 -179.0(2) . . . . ?
C1 N1 C8 O3 1.2(4) . . . . ?
C1 N1 C8 C4 -179.2(2) . . . . ?
C1 C7 C13 C12 0.2(5) . . . . ?
C1 C9 C15 C12 -0.3(5) . . . . ?
C2 S1 C6 C3 101.5(3) . . . . ?
C2 C11 C22 C23 0.6(5) . . . . ?
C2 C14 C20 C23 1.0(5) . . . . ?
C3 N1 C1 C7 62.0(4) . . . . ?
C3 N1 C1 C9 -120.3(3) . . . . ?
C3 N1 C8 O3 -177.0(3) . . . . ?
C3 N1 C8 C4 2.6(3) . . . . ?
C4 N2 C5 C16 -35.5(4) . . . . ?
C4 N2 C5 C18 145.8(3) . . . . ?
C5 N2 C4 C8 -172.2(3) . . . . ?
C5 N2 C4 C10 4.6(5) . . . . ?
C5 C16 C19 C17 0.5(5) . . . . ?
C5 C18 C21 C17 -0.1(5) . . . . ?
C6 S1 C2 C11 107.2(2) . . . . ?
C6 S1 C2 C14 -72.4(2) . . . . ?
C6 C3 C10 C4 176.3(3) . . . . ?
C7 C1 C9 C15 1.1(4) . . . . ?
C8 N1 C1 C7 -115.9(3) . . . . ?
C8 N1 C1 C9 61.8(3) . . . . ?
C8 N1 C3 C6 -178.9(2) . . . . ?
C8 N1 C3 C10 -0.9(3) . . . . ?
C8 C4 C10 C3 3.0(3) . . . . ?
C9 C1 C7 C13 -1.1(4) . . . . ?
C10 C3 C6 S1 6.3(4) . . . . ?
C10 C4 C8 O3 176.0(3) . . . . ?
C10 C4 C8 N1 -3.5(3) . . . . ?
C11 C2 C14 C20 0.0(4) . . . . ?
C11 C22 C23 C20 0.4(5) . . . . ?
C13 C12 C15 C9 -0.6(5) . . . . ?
C14 C2 C11 C22 -0.7(4) . . . . ?
C14 C20 C23 C22 -1.2(5) . . . . ?
C15 C12 C13 C7 0.7(5) . . . . ?
C16 C5 C18 C21 0.1(5) . . . . ?
C18 C5 C16 C19 -0.2(5) . . . . ?
C19 C17 C21 C18 0.3(5) . . . . ?
C21 C17 C19 C16 -0.5(5) . . . . ?
C24 C12 C13 C7 -177.2(3) . . . . ?
C24 C12 C15 C9 177.2(3) . . . . ?
C25 C17 C19 C16 177.7(3) . . . . ?
C25 C17 C21 C18 -177.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
