# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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 
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data_mo_200929b_0m
_database_code_depnum_ccdc_archive 'CCDC 2061598'
loop_
_audit_author_name
_audit_author_address
'Maomao Zhang'
;CCNU
China
;
_audit_update_record             
;
2021-02-07 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-10-14
_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         'C28 H25 N O4 S'
_chemical_formula_sum            'C28 H25 N O4 S'
_chemical_formula_weight         471.55
_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      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                   9.5627(12)
_cell_length_b                   9.8690(13)
_cell_length_c                   12.5518(16)
_cell_angle_alpha                99.428(2)
_cell_angle_beta                 91.220(2)
_cell_angle_gamma                90.737(2)
_cell_volume                     1168.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3162
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.80
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9199
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.645
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3298
_reflns_number_total             4575
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.063
_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)+(0.0903P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1575
_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 Ternary CH refined with riding coordinates: 
 C10(H10) 
2.b Secondary CH2 refined with riding coordinates: 
 C15(H15A,H15B) 
2.c Aromatic/amide H refined with riding coordinates: 
 C2(H2), C3(H3), C5(H5), C6(H6), C12(H12), C13(H13), C17(H17), C18(H18), 
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28) 
2.d Idealised Me refined as rotating group: 
 C7(H7A,H7B,H7C), C22(H22A,H22B,H22C) 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.1854(2) 0.2725(3) 0.76789(19) 0.0355(5) Uani 1 1 d . . . . .
C2 C -0.2412(3) 0.2555(3) 0.6638(2) 0.0454(6) Uani 1 1 d . . . . .
H2 H -0.2417 0.1699 0.6199 0.054 Uiso 1 1 calc R . . . .
C3 C -0.2959(3) 0.3677(3) 0.6264(2) 0.0549(7) Uani 1 1 d . . . . .
H3 H -0.3331 0.3567 0.5564 0.066 Uiso 1 1 calc R . . . .
C4 C -0.2974(3) 0.4964(3) 0.6900(2) 0.0541(7) Uani 1 1 d . . . . .
C5 C -0.2459(3) 0.5093(3) 0.7957(2) 0.0486(7) Uani 1 1 d . . . . .
H5 H -0.2495 0.5939 0.8408 0.058 Uiso 1 1 calc R . . . .
C6 C -0.1892(2) 0.3982(3) 0.8349(2) 0.0405(6) Uani 1 1 d . . . . .
H6 H -0.1542 0.4080 0.9055 0.049 Uiso 1 1 calc R . . . .
C7 C -0.3546(5) 0.6178(4) 0.6460(3) 0.0936(13) Uani 1 1 d . . . . .
H7A H -0.3565 0.5986 0.5685 0.140 Uiso 1 1 calc GR . . . .
H7B H -0.2960 0.6970 0.6703 0.140 Uiso 1 1 calc GR . . . .
H7C H -0.4477 0.6352 0.6713 0.140 Uiso 1 1 calc GR . . . .
C8 C 0.1369(3) 0.2380(2) 0.86444(18) 0.0353(5) Uani 1 1 d . . . . .
C9 C 0.2893(2) 0.2222(2) 0.83338(18) 0.0316(5) Uani 1 1 d . . . . .
C10 C 0.2913(2) 0.0769(2) 0.76495(17) 0.0297(5) Uani 1 1 d . . . . .
H10 H 0.3130 0.0131 0.8150 0.036 Uiso 1 1 calc R . . . .
C11 C 0.1399(2) 0.0414(2) 0.72124(16) 0.0292(5) Uani 1 1 d . . . . .
C12 C 0.1123(3) 0.0829(2) 0.61137(18) 0.0351(5) Uani 1 1 d . . . . .
H12 H 0.0197 0.0868 0.5880 0.042 Uiso 1 1 calc R . . . .
C13 C 0.2111(3) 0.1137(3) 0.54677(19) 0.0422(6) Uani 1 1 d . . . . .
H13 H 0.1847 0.1376 0.4807 0.051 Uiso 1 1 calc R . . . .
C14 C 0.3610(3) 0.1117(2) 0.57515(19) 0.0404(6) Uani 1 1 d . . . . .
C15 C 0.3991(2) 0.0524(3) 0.67553(18) 0.0369(6) Uani 1 1 d . . . . .
H15A H 0.4882 0.0922 0.7043 0.044 Uiso 1 1 calc R . . . .
H15B H 0.4115 -0.0457 0.6553 0.044 Uiso 1 1 calc R . . . .
C16 C 0.3805(2) 0.2267(2) 0.93577(18) 0.0316(5) Uani 1 1 d . . . . .
C17 C 0.5012(3) 0.3061(3) 0.9545(2) 0.0422(6) Uani 1 1 d . . . . .
H17 H 0.5273 0.3622 0.9053 0.051 Uiso 1 1 calc R . . . .
C18 C 0.5838(3) 0.3026(3) 1.0460(2) 0.0508(7) Uani 1 1 d . . . . .
H18 H 0.6656 0.3555 1.0568 0.061 Uiso 1 1 calc R . . . .
C19 C 0.5471(3) 0.2228(3) 1.1210(2) 0.0506(7) Uani 1 1 d . . . . .
H19 H 0.6034 0.2207 1.1820 0.061 Uiso 1 1 calc R . . . .
C20 C 0.4246(3) 0.1454(3) 1.1039(2) 0.0515(7) Uani 1 1 d . . . . .
H20 H 0.3970 0.0922 1.1547 0.062 Uiso 1 1 calc R . . . .
C21 C 0.3437(3) 0.1466(3) 1.0126(2) 0.0439(6) Uani 1 1 d . . . . .
H21 H 0.2625 0.0927 1.0018 0.053 Uiso 1 1 calc R . . . .
C22 C 0.3222(3) 0.3398(3) 0.7714(2) 0.0464(7) Uani 1 1 d . . . . .
H22A H 0.2608 0.3331 0.7092 0.070 Uiso 1 1 calc GR . . . .
H22B H 0.4175 0.3338 0.7486 0.070 Uiso 1 1 calc GR . . . .
H22C H 0.3090 0.4262 0.8175 0.070 Uiso 1 1 calc GR . . . .
C23 C 0.1084(2) -0.1111(2) 0.71962(18) 0.0316(5) Uani 1 1 d . . . . .
C24 C 0.1163(3) -0.2032(3) 0.6254(2) 0.0480(7) Uani 1 1 d . . . . .
H24 H 0.1357 -0.1721 0.5612 0.058 Uiso 1 1 calc R . . . .
C25 C 0.0950(4) -0.3443(3) 0.6256(3) 0.0605(8) Uani 1 1 d . . . . .
H25 H 0.0984 -0.4061 0.5613 0.073 Uiso 1 1 calc R . . . .
C26 C 0.0695(3) -0.3909(3) 0.7199(3) 0.0547(8) Uani 1 1 d . . . . .
H26 H 0.0564 -0.4844 0.7200 0.066 Uiso 1 1 calc R . . . .
C27 C 0.0630(3) -0.2991(3) 0.8153(2) 0.0473(7) Uani 1 1 d . . . . .
H27 H 0.0451 -0.3307 0.8796 0.057 Uiso 1 1 calc R . . . .
C28 C 0.0830(3) -0.1606(3) 0.8151(2) 0.0390(6) Uani 1 1 d . . . . .
H28 H 0.0794 -0.0993 0.8797 0.047 Uiso 1 1 calc R . . . .
N1 N 0.0565(2) 0.1331(2) 0.80258(15) 0.0328(4) Uani 1 1 d . . . . .
O1 O -0.14612(19) 0.1318(2) 0.92439(14) 0.0477(5) Uani 1 1 d . . . . .
O2 O -0.16296(18) 0.00824(18) 0.73637(15) 0.0464(5) Uani 1 1 d . . . . .
O3 O 0.08982(19) 0.3288(2) 0.92899(15) 0.0519(5) Uani 1 1 d . . . . .
O4 O 0.4499(2) 0.1521(2) 0.51925(15) 0.0578(5) Uani 1 1 d . . . . .
S1 S -0.11929(6) 0.12528(6) 0.81301(5) 0.0357(2) 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 C2 1.385(3) . ?
C1 C6 1.381(4) . ?
C1 S1 1.764(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(4) . ?
C4 C5 1.392(4) . ?
C4 C7 1.503(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.520(3) . ?
C8 N1 1.398(3) . ?
C8 O3 1.204(3) . ?
C9 C10 1.547(3) . ?
C9 C16 1.532(3) . ?
C9 C22 1.533(3) . ?
C10 H10 0.9800 . ?
C10 C11 1.552(3) . ?
C10 C15 1.533(3) . ?
C11 C12 1.520(3) . ?
C11 C23 1.528(3) . ?
C11 N1 1.500(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.323(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.470(4) . ?
C14 C15 1.513(4) . ?
C14 O4 1.218(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.381(3) . ?
C16 C21 1.391(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(4) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.372(3) . ?
C23 C28 1.391(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.405(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.364(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(4) . ?
C28 H28 0.9300 . ?
N1 S1 1.6906(19) . ?
O1 S1 1.4179(17) . ?
O2 S1 1.4284(18) . ?

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 S1 117.1(2) . . ?
C6 C1 C2 121.0(2) . . ?
C6 C1 S1 121.82(19) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.0(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C7 120.8(3) . . ?
C5 C4 C7 121.2(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.2(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 109.41(19) . . ?
O3 C8 C9 126.2(2) . . ?
O3 C8 N1 124.4(2) . . ?
C8 C9 C10 102.93(17) . . ?
C8 C9 C16 109.24(18) . . ?
C8 C9 C22 106.0(2) . . ?
C16 C9 C10 110.03(19) . . ?
C16 C9 C22 113.07(19) . . ?
C22 C9 C10 114.90(19) . . ?
C9 C10 H10 106.6 . . ?
C9 C10 C11 107.34(18) . . ?
C11 C10 H10 106.6 . . ?
C15 C10 C9 116.83(18) . . ?
C15 C10 H10 106.6 . . ?
C15 C10 C11 112.27(18) . . ?
C12 C11 C10 112.79(18) . . ?
C12 C11 C23 111.73(18) . . ?
C23 C11 C10 109.83(18) . . ?
N1 C11 C10 101.21(16) . . ?
N1 C11 C12 107.89(19) . . ?
N1 C11 C23 112.98(17) . . ?
C11 C12 H12 117.8 . . ?
C13 C12 C11 124.4(2) . . ?
C13 C12 H12 117.8 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.7(2) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C15 116.5(2) . . ?
O4 C14 C13 121.8(2) . . ?
O4 C14 C15 121.7(3) . . ?
C10 C15 H15A 108.6 . . ?
C10 C15 H15B 108.6 . . ?
C14 C15 C10 114.6(2) . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C9 122.3(2) . . ?
C17 C16 C21 117.9(2) . . ?
C21 C16 C9 119.75(19) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(2) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.6(3) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 H21 119.3 . . ?
C20 C21 C16 121.4(2) . . ?
C20 C21 H21 119.3 . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C11 120.5(2) . . ?
C24 C23 C28 118.8(2) . . ?
C28 C23 C11 120.5(2) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(3) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.0 . . ?
C23 C28 H28 119.5 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C8 N1 C11 113.21(18) . . ?
C8 N1 S1 121.46(16) . . ?
C11 N1 S1 125.04(14) . . ?
N1 S1 C1 106.58(10) . . ?
O1 S1 C1 109.66(11) . . ?
O1 S1 N1 106.42(10) . . ?
O1 S1 O2 120.69(11) . . ?
O2 S1 C1 107.73(12) . . ?
O2 S1 N1 104.86(10) . . ?

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 C3 C4 -0.3(4) . . . . ?
C2 C1 C6 C5 -2.0(4) . . . . ?
C2 C1 S1 N1 100.7(2) . . . . ?
C2 C1 S1 O1 -144.47(19) . . . . ?
C2 C1 S1 O2 -11.4(2) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C2 C3 C4 C7 178.4(3) . . . . ?
C3 C4 C5 C6 2.7(4) . . . . ?
C4 C5 C6 C1 -0.7(4) . . . . ?
C6 C1 C2 C3 2.5(4) . . . . ?
C6 C1 S1 N1 -82.9(2) . . . . ?
C6 C1 S1 O1 31.9(2) . . . . ?
C6 C1 S1 O2 165.01(19) . . . . ?
C7 C4 C5 C6 -178.0(3) . . . . ?
C8 C9 C10 C11 22.6(2) . . . . ?
C8 C9 C10 C15 149.7(2) . . . . ?
C8 C9 C16 C17 -133.1(2) . . . . ?
C8 C9 C16 C21 48.2(3) . . . . ?
C8 N1 S1 C1 64.4(2) . . . . ?
C8 N1 S1 O1 -52.6(2) . . . . ?
C8 N1 S1 O2 178.49(18) . . . . ?
C9 C8 N1 C11 -2.9(3) . . . . ?
C9 C8 N1 S1 -177.05(15) . . . . ?
C9 C10 C11 C12 91.2(2) . . . . ?
C9 C10 C11 C23 -143.42(18) . . . . ?
C9 C10 C11 N1 -23.8(2) . . . . ?
C9 C10 C15 C14 -76.9(3) . . . . ?
C9 C16 C17 C18 -177.3(2) . . . . ?
C9 C16 C21 C20 178.4(3) . . . . ?
C10 C9 C16 C17 114.5(2) . . . . ?
C10 C9 C16 C21 -64.1(3) . . . . ?
C10 C11 C12 C13 16.0(3) . . . . ?
C10 C11 C23 C24 -99.7(3) . . . . ?
C10 C11 C23 C28 74.9(3) . . . . ?
C10 C11 N1 C8 16.7(2) . . . . ?
C10 C11 N1 S1 -169.39(15) . . . . ?
C11 C10 C15 C14 47.7(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C11 C23 C24 C25 176.3(3) . . . . ?
C11 C23 C28 C27 -176.0(2) . . . . ?
C11 N1 S1 C1 -109.02(19) . . . . ?
C11 N1 S1 O1 133.99(18) . . . . ?
C11 N1 S1 O2 5.0(2) . . . . ?
C12 C11 C23 C24 26.3(3) . . . . ?
C12 C11 C23 C28 -159.2(2) . . . . ?
C12 C11 N1 C8 -101.9(2) . . . . ?
C12 C11 N1 S1 72.0(2) . . . . ?
C12 C13 C14 C15 8.6(4) . . . . ?
C12 C13 C14 O4 -173.3(3) . . . . ?
C13 C14 C15 C10 -32.8(3) . . . . ?
C15 C10 C11 C12 -38.5(3) . . . . ?
C15 C10 C11 C23 86.9(2) . . . . ?
C15 C10 C11 N1 -153.48(18) . . . . ?
C16 C9 C10 C11 138.95(18) . . . . ?
C16 C9 C10 C15 -94.0(2) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
C17 C16 C21 C20 -0.3(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C19 C20 C21 C16 -1.1(5) . . . . ?
C21 C16 C17 C18 1.4(4) . . . . ?
C22 C9 C10 C11 -92.1(2) . . . . ?
C22 C9 C10 C15 35.0(3) . . . . ?
C22 C9 C16 C17 -15.4(3) . . . . ?
C22 C9 C16 C21 165.9(2) . . . . ?
C23 C11 C12 C13 -108.4(3) . . . . ?
C23 C11 N1 C8 134.1(2) . . . . ?
C23 C11 N1 S1 -52.0(2) . . . . ?
C23 C24 C25 C26 -1.4(5) . . . . ?
C24 C23 C28 C27 -1.3(4) . . . . ?
C24 C25 C26 C27 0.7(5) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C28 C23 C24 C25 1.7(4) . . . . ?
N1 C8 C9 C10 -12.4(2) . . . . ?
N1 C8 C9 C16 -129.3(2) . . . . ?
N1 C8 C9 C22 108.6(2) . . . . ?
N1 C11 C12 C13 126.9(2) . . . . ?
N1 C11 C23 C24 148.1(2) . . . . ?
N1 C11 C23 C28 -37.3(3) . . . . ?
O3 C8 C9 C10 170.2(2) . . . . ?
O3 C8 C9 C16 53.3(3) . . . . ?
O3 C8 C9 C22 -68.8(3) . . . . ?
O3 C8 N1 C11 174.6(2) . . . . ?
O3 C8 N1 S1 0.4(4) . . . . ?
O4 C14 C15 C10 149.1(2) . . . . ?
S1 C1 C2 C3 178.9(2) . . . . ?
S1 C1 C6 C5 -178.28(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
