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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2142464'
loop_
_audit_author_name
_audit_author_address
'Fusheng He'
;Taizhou University
China
;
_audit_update_record             
;
2022-01-17 deposited with the CCDC.	2022-02-17 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H19 N O4 S, C H2 Cl2'
_chemical_formula_sum            'C26 H21 Cl2 N O4 S'
_chemical_formula_weight         514.40
_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'
Cl Cl 0.1484 0.1585 '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                   10.4342(12)
_cell_length_b                   23.655(3)
_cell_length_c                   11.1778(13)
_cell_angle_alpha                90
_cell_angle_beta                 116.254(2)
_cell_angle_gamma                90
_cell_volume                     2474.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3582
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.908
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1122 before and 0.0304 after correction.
The Ratio of minimum to maximum transmission is 0.8098.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12493
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.776
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3320
_reflns_number_total             4345
_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       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         4345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.008
_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)+(0.1153P)²+3.3682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2088
_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 Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C8(H8), C17(H17), C11(H11), C4(H4), C18(H18), C1(H1), C9(H9),
 C3(H3), C19(H19), C21(H21), C2(H2), C20(H20)
;
_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 0.69594(9) 0.26117(4) 0.74624(9) 0.0371(3) Uani 1 1 d . . . . .
Cl1 Cl 1.0158(3) 0.58276(11) 0.1234(2) 0.1422(9) Uani 1 1 d . . . . .
Cl2 Cl 0.7183(3) 0.57423(11) 0.0673(3) 0.1469(9) Uani 1 1 d . . . . .
O2 O 0.8837(3) 0.31299(12) 0.6465(3) 0.0554(8) Uani 1 1 d . . . . .
O3 O 0.8034(3) 0.28888(12) 0.8607(3) 0.0532(7) Uani 1 1 d . . . . .
O4 O 0.5729(3) 0.24053(12) 0.7578(3) 0.0523(7) Uani 1 1 d . . . . .
C13 C 0.5064(3) 0.32745(13) 0.5379(3) 0.0289(7) Uani 1 1 d . . . . .
C7 C 0.4688(3) 0.37514(13) 0.4335(3) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.6424(3) 0.31049(13) 0.6096(3) 0.0301(7) Uani 1 1 d . . . . .
C16 C 0.3790(3) 0.30416(14) 0.5492(3) 0.0317(7) Uani 1 1 d . . . . .
C12 C 0.3601(4) 0.35249(15) 0.3015(3) 0.0364(8) Uani 1 1 d . . . . .
H12 H 0.3871 0.3232 0.2620 0.044 Uiso 1 1 calc R . . . .
C8 C 0.4107(4) 0.42384(14) 0.4832(3) 0.0364(8) Uani 1 1 d . . . . .
H8 H 0.4708 0.4408 0.5637 0.044 Uiso 1 1 calc R . . . .
O1 O 0.0505(3) 0.43435(18) 0.2384(4) 0.0892(12) Uani 1 1 d . . . . .
C6 C 0.5958(4) 0.39849(14) 0.4157(3) 0.0342(8) Uani 1 1 d . . . . .
C17 C 0.3284(4) 0.32909(15) 0.6330(4) 0.0391(8) Uani 1 1 d . . . . .
H17 H 0.3783 0.3588 0.6885 0.047 Uiso 1 1 calc R . . . .
C5 C 0.7340(3) 0.37966(14) 0.4913(3) 0.0336(7) Uani 1 1 d . . . . .
C15 C 0.7636(3) 0.33304(14) 0.5878(4) 0.0353(8) Uani 1 1 d . . . . .
C22 C 0.7737(4) 0.20337(15) 0.7013(4) 0.0414(9) Uani 1 1 d . . . . .
H22A H 0.8514 0.2173 0.6841 0.050 Uiso 1 1 calc R . . . .
H22B H 0.8139 0.1774 0.7760 0.050 Uiso 1 1 calc R . . . .
C11 C 0.2276(4) 0.37234(17) 0.2387(4) 0.0441(9) Uani 1 1 d . . . . .
H11 H 0.1662 0.3568 0.1568 0.053 Uiso 1 1 calc R . . . .
C4 C 0.8474(4) 0.40360(16) 0.4744(4) 0.0435(9) Uani 1 1 d . . . . .
H4 H 0.9401 0.3906 0.5251 0.052 Uiso 1 1 calc R . . . .
C18 C 0.2031(4) 0.30937(19) 0.6333(4) 0.0505(10) Uani 1 1 d . . . . .
H18 H 0.1698 0.3258 0.6898 0.061 Uiso 1 1 calc R . . . .
C1 C 0.5720(4) 0.44158(16) 0.3220(4) 0.0466(9) Uani 1 1 d . . . . .
H1 H 0.4797 0.4547 0.2703 0.056 Uiso 1 1 calc R . . . .
C9 C 0.2792(4) 0.44339(16) 0.4183(4) 0.0451(9) Uani 1 1 d . . . . .
H9 H 0.2516 0.4744 0.4524 0.054 Uiso 1 1 calc R . . . .
C3 C 0.8228(5) 0.44622(17) 0.3831(4) 0.0527(10) Uani 1 1 d . . . . .
H3 H 0.8985 0.4626 0.3731 0.063 Uiso 1 1 calc R . . . .
C19 C 0.1280(4) 0.26566(19) 0.5503(4) 0.0541(11) Uani 1 1 d . . . . .
H19 H 0.0433 0.2530 0.5497 0.065 Uiso 1 1 calc R . . . .
C21 C 0.3037(4) 0.25976(16) 0.4675(4) 0.0429(9) Uani 1 1 d . . . . .
H21 H 0.3371 0.2426 0.4118 0.052 Uiso 1 1 calc R . . . .
C23 C 0.6696(4) 0.17146(16) 0.5797(4) 0.0472(9) Uani 1 1 d . . . . .
H23A H 0.6284 0.1969 0.5041 0.057 Uiso 1 1 calc R . . . .
H23B H 0.5927 0.1562 0.5964 0.057 Uiso 1 1 calc R . . . .
C2 C 0.6847(5) 0.46442(18) 0.3065(4) 0.0536(10) Uani 1 1 d . . . . .
H2 H 0.6677 0.4926 0.2432 0.064 Uiso 1 1 calc R . . . .
C10 C 0.1755(4) 0.41766(18) 0.2940(4) 0.0516(10) Uani 1 1 d . . . . .
C24 C 0.7477(4) 0.12351(17) 0.5487(4) 0.0502(10) Uani 1 1 d . . . . .
H24A H 0.8270 0.1392 0.5365 0.060 Uiso 1 1 calc R . . . .
H24B H 0.7869 0.0981 0.6247 0.060 Uiso 1 1 calc R . . . .
C20 C 0.1783(4) 0.24090(18) 0.4687(5) 0.0550(11) Uani 1 1 d . . . . .
H20 H 0.1280 0.2112 0.4135 0.066 Uiso 1 1 calc R . . . .
C25 C 0.6575(5) 0.09126(19) 0.4307(5) 0.0642(12) Uani 1 1 d . . . . .
N1 N 0.5892(6) 0.0668(2) 0.3379(5) 0.1033(18) Uani 1 1 d . . . . .
C26 C 0.8626(8) 0.5407(3) 0.0644(8) 0.113(2) Uani 1 1 d . . . . .
H26A H 0.8385 0.5293 -0.0265 0.136 Uiso 1 1 calc R . . . .
H26B H 0.8830 0.5068 0.1184 0.136 Uiso 1 1 calc R . . . .


_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 O3 1.433(3) . ?
S1 O4 1.432(3) . ?
S1 C14 1.803(3) . ?
S1 C22 1.772(4) . ?
Cl1 C26 1.745(8) . ?
Cl2 C26 1.714(8) . ?
O2 C15 1.224(4) . ?
C13 C7 1.544(4) . ?
C13 C14 1.346(4) . ?
C13 C16 1.495(4) . ?
C7 C12 1.507(4) . ?
C7 C8 1.517(4) . ?
C7 C6 1.528(4) . ?
C14 C15 1.488(4) . ?
C16 C17 1.393(5) . ?
C16 C21 1.386(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.329(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.320(5) . ?
O1 C10 1.235(5) . ?
C6 C5 1.384(5) . ?
C6 C1 1.403(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(5) . ?
C5 C15 1.476(5) . ?
C5 C4 1.399(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 C23 1.513(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.458(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.375(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.374(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.463(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.380(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(7) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.523(5) . ?
C2 H2 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.453(6) . ?
C20 H20 0.9300 . ?
C25 N1 1.125(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 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
O3 S1 O4 116.98(18) . . ?
O3 S1 C14 106.69(16) . . ?
O3 S1 C22 109.31(17) . . ?
O4 S1 C14 110.06(15) . . ?
O4 S1 C22 107.67(18) . . ?
C22 S1 C14 105.55(16) . . ?
C14 C13 C7 121.1(3) . . ?
C14 C13 C16 125.6(3) . . ?
C16 C13 C7 113.3(3) . . ?
C12 C7 C13 108.1(3) . . ?
C12 C7 C8 112.3(3) . . ?
C12 C7 C6 108.8(3) . . ?
C8 C7 C13 106.7(3) . . ?
C8 C7 C6 106.5(3) . . ?
C6 C7 C13 114.7(3) . . ?
C13 C14 S1 123.2(2) . . ?
C13 C14 C15 123.0(3) . . ?
C15 C14 S1 113.8(2) . . ?
C17 C16 C13 121.1(3) . . ?
C21 C16 C13 119.3(3) . . ?
C21 C16 C17 119.4(3) . . ?
C7 C12 H12 118.4 . . ?
C11 C12 C7 123.2(3) . . ?
C11 C12 H12 118.4 . . ?
C7 C8 H8 118.3 . . ?
C9 C8 C7 123.4(3) . . ?
C9 C8 H8 118.3 . . ?
C5 C6 C7 122.3(3) . . ?
C5 C6 C1 118.8(3) . . ?
C1 C6 C7 118.9(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C6 C5 C15 120.7(3) . . ?
C6 C5 C4 120.2(3) . . ?
C4 C5 C15 119.0(3) . . ?
O2 C15 C14 121.1(3) . . ?
O2 C15 C5 121.0(3) . . ?
C5 C15 C14 118.0(3) . . ?
S1 C22 H22A 108.8 . . ?
S1 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 S1 113.8(3) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C12 C11 H11 118.9 . . ?
C12 C11 C10 122.2(3) . . ?
C10 C11 H11 118.9 . . ?
C5 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C6 C1 H1 119.9 . . ?
C2 C1 C6 120.1(4) . . ?
C2 C1 H1 119.9 . . ?
C8 C9 H9 119.0 . . ?
C8 C9 C10 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C16 C21 H21 120.0 . . ?
C16 C21 C20 119.9(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C22 C23 C24 109.4(3) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
O1 C10 C11 122.1(4) . . ?
O1 C10 C9 121.2(4) . . ?
C11 C10 C9 116.8(3) . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 C23 113.6(3) . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N1 C25 C24 178.6(7) . . ?
Cl1 C26 H26A 108.9 . . ?
Cl1 C26 H26B 108.9 . . ?
Cl2 C26 Cl1 113.3(4) . . ?
Cl2 C26 H26A 108.9 . . ?
Cl2 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?

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 C14 C15 O2 9.7(4) . . . . ?
S1 C14 C15 C5 -171.4(2) . . . . ?
S1 C22 C23 C24 179.1(3) . . . . ?
O3 S1 C14 C13 -123.3(3) . . . . ?
O3 S1 C14 C15 53.7(3) . . . . ?
O3 S1 C22 C23 -179.2(3) . . . . ?
O4 S1 C14 C13 4.6(3) . . . . ?
O4 S1 C14 C15 -178.5(2) . . . . ?
O4 S1 C22 C23 52.8(3) . . . . ?
C13 C7 C12 C11 115.7(4) . . . . ?
C13 C7 C8 C9 -117.4(4) . . . . ?
C13 C7 C6 C5 -2.4(4) . . . . ?
C13 C7 C6 C1 179.3(3) . . . . ?
C13 C14 C15 O2 -173.3(3) . . . . ?
C13 C14 C15 C5 5.6(5) . . . . ?
C13 C16 C17 C18 174.8(3) . . . . ?
C13 C16 C21 C20 -174.5(3) . . . . ?
C7 C13 C14 S1 172.4(2) . . . . ?
C7 C13 C14 C15 -4.3(5) . . . . ?
C7 C13 C16 C17 -86.3(4) . . . . ?
C7 C13 C16 C21 88.7(4) . . . . ?
C7 C12 C11 C10 -0.9(6) . . . . ?
C7 C8 C9 C10 2.7(6) . . . . ?
C7 C6 C5 C15 3.9(5) . . . . ?
C7 C6 C5 C4 -178.0(3) . . . . ?
C7 C6 C1 C2 178.2(3) . . . . ?
C14 S1 C22 C23 -64.7(3) . . . . ?
C14 C13 C7 C12 124.0(3) . . . . ?
C14 C13 C7 C8 -115.1(3) . . . . ?
C14 C13 C7 C6 2.6(4) . . . . ?
C14 C13 C16 C17 93.2(4) . . . . ?
C14 C13 C16 C21 -91.8(4) . . . . ?
C16 C13 C7 C12 -56.4(3) . . . . ?
C16 C13 C7 C8 64.5(3) . . . . ?
C16 C13 C7 C6 -177.9(3) . . . . ?
C16 C13 C14 S1 -7.1(5) . . . . ?
C16 C13 C14 C15 176.2(3) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C16 C21 C20 C19 -0.2(6) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C12 C7 C6 C5 -123.5(3) . . . . ?
C12 C7 C6 C1 58.3(4) . . . . ?
C12 C11 C10 O1 -176.7(4) . . . . ?
C12 C11 C10 C9 4.3(6) . . . . ?
C8 C7 C12 C11 -1.7(5) . . . . ?
C8 C7 C6 C5 115.3(3) . . . . ?
C8 C7 C6 C1 -62.9(4) . . . . ?
C8 C9 C10 O1 175.8(5) . . . . ?
C8 C9 C10 C11 -5.2(6) . . . . ?
C6 C7 C12 C11 -119.3(4) . . . . ?
C6 C7 C8 C9 119.6(4) . . . . ?
C6 C5 C15 O2 173.6(3) . . . . ?
C6 C5 C15 C14 -5.2(5) . . . . ?
C6 C5 C4 C3 0.4(5) . . . . ?
C6 C1 C2 C3 -0.8(6) . . . . ?
C17 C16 C21 C20 0.6(5) . . . . ?
C17 C18 C19 C20 1.1(6) . . . . ?
C5 C6 C1 C2 -0.1(5) . . . . ?
C5 C4 C3 C2 -1.3(6) . . . . ?
C15 C5 C4 C3 178.5(3) . . . . ?
C22 S1 C14 C13 120.5(3) . . . . ?
C22 S1 C14 C15 -62.5(3) . . . . ?
C22 C23 C24 C25 -178.2(4) . . . . ?
C4 C5 C15 O2 -4.5(5) . . . . ?
C4 C5 C15 C14 176.6(3) . . . . ?
C4 C3 C2 C1 1.5(6) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C1 C6 C5 C15 -177.8(3) . . . . ?
C1 C6 C5 C4 0.3(5) . . . . ?
C21 C16 C17 C18 -0.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
