# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2346302'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-05-19 downloaded from the CCDC.
;
_audit_creation_date             2022-11-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 N2 O6 S'
_chemical_formula_sum            'C28 H20 N2 O6 S'
_chemical_formula_weight         512.52
_chemical_absolute_configuration ad
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   6.3035(4)
_cell_length_b                   9.9692(5)
_cell_length_c                   38.505(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2419.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5382
_cell_measurement_temperature    305(2)
_cell_measurement_theta_max      22.338
_cell_measurement_theta_min      2.941
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.8360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            17520
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.110
_diffrn_ambient_temperature      305.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.967
_reflns_number_gt                3691
_reflns_number_total             5398
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Flack x determined using 1135 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5398
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.043
_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)+(0.0618P)²+1.8932P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1717
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C14(H14), C18(H18)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C11(H11), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16),
 C17(H17), C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
;
_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 -0.1171(2) 0.18159(15) 0.33606(4) 0.0468(4) Uani 1 1 d . . . . .
O1 O 0.0478(7) 0.2160(4) 0.40965(11) 0.0534(11) Uani 1 1 d . . . . .
O6 O 0.6537(9) -0.1099(6) 0.24690(15) 0.0931(19) Uani 1 1 d . . . . .
O3 O -0.2130(7) 0.1078(5) 0.36366(12) 0.0610(12) Uani 1 1 d . . . . .
O4 O -0.2406(6) 0.2349(4) 0.30813(12) 0.0579(11) Uani 1 1 d . . . . .
O5 O 0.5058(6) 0.6384(4) 0.30635(11) 0.0501(10) Uani 1 1 d . . . . .
N1 N 0.0032(7) 0.3161(5) 0.35412(12) 0.0441(11) Uani 1 1 d . . . . .
O2 O 0.7745(7) -0.1278(5) 0.29887(15) 0.0686(14) Uani 1 1 d . . . . .
C3 C 0.3427(8) 0.4458(5) 0.33306(14) 0.0387(12) Uani 1 1 d . . . . .
H3 H 0.4331 0.3856 0.3194 0.046 Uiso 1 1 calc R U . . .
C1 C 0.105(2) -0.0553(9) 0.5186(2) 0.108(4) Uani 1 1 d . . . . .
H1 H 0.0861 -0.1162 0.5366 0.129 Uiso 1 1 calc R U . . .
C2 C 0.2852(19) 0.0201(10) 0.5167(2) 0.099(3) Uani 1 1 d . . . . .
H2 H 0.3889 0.0108 0.5337 0.118 Uiso 1 1 calc R U . . .
C11 C 0.3156(16) 0.1099(9) 0.4899(2) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.4395 0.1604 0.4889 0.102 Uiso 1 1 calc R U . . .
C4 C 0.1627(13) 0.1251(7) 0.46439(17) 0.0630(19) Uani 1 1 d . . . . .
C5 C 0.2021(11) 0.2158(6) 0.43554(16) 0.0544(16) Uani 1 1 d . . . . .
C6 C 0.1270(10) 0.2958(5) 0.38431(14) 0.0427(12) Uani 1 1 d . . . . .
C7 C 0.0945(9) 0.0887(5) 0.31839(15) 0.0401(12) Uani 1 1 d . . . . .
C8 C 0.2252(9) 0.0161(5) 0.34036(16) 0.0438(13) Uani 1 1 d . . . . .
H8 H 0.1931 0.0090 0.3639 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4032(10) -0.0454(5) 0.32710(16) 0.0485(14) Uani 1 1 d . . . . .
H9 H 0.4953 -0.0925 0.3415 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4414(8) -0.0353(5) 0.29211(15) 0.0404(13) Uani 1 1 d . . . . .
N11 N 0.6384(9) -0.0958(5) 0.27813(17) 0.0555(14) Uani 1 1 d . . . . .
C12 C 0.1347(10) 0.0950(6) 0.28300(16) 0.0492(14) Uani 1 1 d . . . . .
H12 H 0.0425 0.1412 0.2684 0.059 Uiso 1 1 calc R U . . .
C13 C 0.3111(9) 0.0330(7) 0.26954(17) 0.0541(16) Uani 1 1 d . . . . .
H13 H 0.3415 0.0370 0.2459 0.065 Uiso 1 1 calc R U . . .
C14 C 0.1069(8) 0.4052(5) 0.32760(14) 0.0398(12) Uani 1 1 d . . . . .
H14 H 0.1011 0.3566 0.3055 0.048 Uiso 1 1 calc R U . . .
C15 C 0.3450(8) 0.5828(5) 0.31655(15) 0.0398(12) Uani 1 1 d . . . . .
C16 C 0.1262(10) 0.6324(6) 0.31407(16) 0.0493(14) Uani 1 1 d . . . . .
H16 H 0.0871 0.7192 0.3079 0.059 Uiso 1 1 calc R U . . .
C17 C -0.0061(9) 0.5343(6) 0.32192(15) 0.0459(14) Uani 1 1 d . . . . .
H17 H -0.1523 0.5447 0.3237 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4278(9) 0.4508(5) 0.37128(14) 0.0400(13) Uani 1 1 d . . . . .
H18 H 0.5762 0.4217 0.3703 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3137(9) 0.3503(5) 0.39279(15) 0.0429(13) Uani 1 1 d . . . . .
C20 C 0.3613(12) 0.2969(6) 0.42622(16) 0.0558(16) Uani 1 1 d . . . . .
H20 H 0.4819 0.3152 0.4393 0.067 Uiso 1 1 calc R U . . .
C21 C -0.0483(19) -0.0404(9) 0.4938(2) 0.096(3) Uani 1 1 d . . . . .
H21 H -0.1702 -0.0928 0.4950 0.115 Uiso 1 1 calc R U . . .
C22 C -0.0256(14) 0.0523(7) 0.4666(2) 0.075(2) Uani 1 1 d . . . . .
H22 H -0.1335 0.0647 0.4504 0.090 Uiso 1 1 calc R U . . .
C23 C 0.4278(9) 0.5876(5) 0.38829(14) 0.0408(13) Uani 1 1 d . . . . .
C24 C 0.2469(10) 0.6396(6) 0.40470(18) 0.0568(17) Uani 1 1 d . . . . .
H24 H 0.1219 0.5900 0.4048 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2527(17) 0.7653(9) 0.4209(2) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.1336 0.7975 0.4325 0.110 Uiso 1 1 calc R U . . .
C26 C 0.4341(18) 0.8409(8) 0.4197(2) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.4374 0.9258 0.4297 0.099 Uiso 1 1 calc R U . . .
C27 C 0.6079(16) 0.7907(7) 0.40391(19) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.7321 0.8411 0.4036 0.088 Uiso 1 1 calc R U . . .
C28 C 0.6055(11) 0.6668(7) 0.38824(16) 0.0566(15) Uani 1 1 d . . . . .
H28 H 0.7278 0.6359 0.3773 0.068 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 O3 1.427(4) . ?
S1 O4 1.430(4) . ?
S1 N1 1.690(5) . ?
S1 C7 1.761(6) . ?
O1 C5 1.393(8) . ?
O1 C6 1.354(7) . ?
O6 N11 1.215(7) . ?
O5 C15 1.220(6) . ?
N1 C6 1.415(7) . ?
N1 C14 1.503(7) . ?
O2 N11 1.215(7) . ?
C3 H3 0.9800 . ?
C3 C14 1.555(7) . ?
C3 C15 1.506(7) . ?
C3 C18 1.567(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.365(15) . ?
C1 C21 1.363(15) . ?
C2 H2 0.9300 . ?
C2 C11 1.381(11) . ?
C11 H11 0.9300 . ?
C11 C4 1.384(11) . ?
C4 C5 1.454(9) . ?
C4 C22 1.394(11) . ?
C5 C20 1.337(9) . ?
C6 C19 1.337(8) . ?
C7 C8 1.385(8) . ?
C7 C12 1.388(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(8) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(8) . ?
C10 N11 1.481(7) . ?
C10 C13 1.376(8) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(8) . ?
C13 H13 0.9300 . ?
C14 H14 0.9800 . ?
C14 C17 1.487(8) . ?
C15 C16 1.468(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.321(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9800 . ?
C18 C19 1.485(7) . ?
C18 C23 1.513(7) . ?
C19 C20 1.425(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.405(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.403(8) . ?
C23 C28 1.371(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.370(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.349(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(9) . ?
C28 H28 0.9300 . ?

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 121.4(3) . . ?
O3 S1 N1 107.0(3) . . ?
O3 S1 C7 109.7(3) . . ?
O4 S1 N1 105.0(3) . . ?
O4 S1 C7 108.5(3) . . ?
N1 S1 C7 103.7(2) . . ?
C6 O1 C5 105.0(5) . . ?
C6 N1 S1 118.1(4) . . ?
C6 N1 C14 113.8(4) . . ?
C14 N1 S1 112.6(3) . . ?
C14 C3 H3 108.9 . . ?
C14 C3 C18 117.5(4) . . ?
C15 C3 H3 108.9 . . ?
C15 C3 C14 100.9(4) . . ?
C15 C3 C18 111.4(4) . . ?
C18 C3 H3 108.9 . . ?
C2 C1 H1 120.3 . . ?
C21 C1 H1 120.3 . . ?
C21 C1 C2 119.5(8) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C11 120.8(10) . . ?
C11 C2 H2 119.6 . . ?
C2 C11 H11 119.8 . . ?
C2 C11 C4 120.3(9) . . ?
C4 C11 H11 119.8 . . ?
C11 C4 C5 119.4(7) . . ?
C11 C4 C22 119.5(7) . . ?
C22 C4 C5 121.1(7) . . ?
O1 C5 C4 115.4(6) . . ?
C20 C5 O1 109.3(5) . . ?
C20 C5 C4 135.2(7) . . ?
O1 C6 N1 118.2(5) . . ?
C19 C6 O1 112.8(5) . . ?
C19 C6 N1 128.9(5) . . ?
C8 C7 S1 119.3(4) . . ?
C8 C7 C12 121.0(5) . . ?
C12 C7 S1 119.6(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(6) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 120.8 . . ?
C10 C9 C8 118.4(5) . . ?
C10 C9 H9 120.8 . . ?
C9 C10 N11 118.3(5) . . ?
C9 C10 C13 123.4(5) . . ?
C13 C10 N11 118.2(5) . . ?
O6 N11 O2 124.4(6) . . ?
O6 N11 C10 118.3(6) . . ?
O2 N11 C10 117.4(6) . . ?
C7 C12 H12 120.1 . . ?
C13 C12 C7 119.8(6) . . ?
C13 C12 H12 120.1 . . ?
C10 C13 H13 121.1 . . ?
C12 C13 C10 117.9(6) . . ?
C12 C13 H13 121.1 . . ?
N1 C14 C3 118.6(5) . . ?
N1 C14 H14 106.4 . . ?
C3 C14 H14 106.4 . . ?
C17 C14 N1 113.8(4) . . ?
C17 C14 C3 104.6(4) . . ?
C17 C14 H14 106.4 . . ?
O5 C15 C3 123.8(5) . . ?
O5 C15 C16 127.3(5) . . ?
C16 C15 C3 108.9(5) . . ?
C15 C16 H16 125.4 . . ?
C17 C16 C15 109.2(5) . . ?
C17 C16 H16 125.4 . . ?
C14 C17 H17 124.1 . . ?
C16 C17 C14 111.9(5) . . ?
C16 C17 H17 124.1 . . ?
C3 C18 H18 106.4 . . ?
C19 C18 C3 109.7(4) . . ?
C19 C18 H18 106.4 . . ?
C19 C18 C23 111.5(5) . . ?
C23 C18 C3 115.8(4) . . ?
C23 C18 H18 106.4 . . ?
C6 C19 C18 124.4(5) . . ?
C6 C19 C20 104.7(5) . . ?
C20 C19 C18 130.8(5) . . ?
C5 C20 C19 108.1(6) . . ?
C5 C20 H20 126.0 . . ?
C19 C20 H20 126.0 . . ?
C1 C21 H21 119.3 . . ?
C1 C21 C22 121.4(10) . . ?
C22 C21 H21 119.3 . . ?
C4 C22 C21 118.4(9) . . ?
C4 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C18 121.9(5) . . ?
C28 C23 C18 121.2(5) . . ?
C28 C23 C24 116.9(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(7) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(8) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(8) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C27 121.7(7) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?

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 N1 C6 O1 -44.1(6) . . . . ?
S1 N1 C6 C19 139.5(5) . . . . ?
S1 N1 C14 C3 -128.7(4) . . . . ?
S1 N1 C14 C17 107.7(5) . . . . ?
S1 C7 C8 C9 -173.4(4) . . . . ?
S1 C7 C12 C13 173.9(5) . . . . ?
O1 C5 C20 C19 -1.3(7) . . . . ?
O1 C6 C19 C18 -174.6(5) . . . . ?
O1 C6 C19 C20 2.0(6) . . . . ?
O3 S1 N1 C6 45.6(5) . . . . ?
O3 S1 N1 C14 -178.5(4) . . . . ?
O3 S1 C7 C8 -39.1(5) . . . . ?
O3 S1 C7 C12 144.4(4) . . . . ?
O4 S1 N1 C6 175.8(4) . . . . ?
O4 S1 N1 C14 -48.3(4) . . . . ?
O4 S1 C7 C8 -173.8(4) . . . . ?
O4 S1 C7 C12 9.7(5) . . . . ?
O5 C15 C16 C17 168.3(6) . . . . ?
N1 S1 C7 C8 75.0(5) . . . . ?
N1 S1 C7 C12 -101.5(5) . . . . ?
N1 C6 C19 C18 2.0(9) . . . . ?
N1 C6 C19 C20 178.6(6) . . . . ?
N1 C14 C17 C16 147.7(5) . . . . ?
C3 C14 C17 C16 16.8(7) . . . . ?
C3 C15 C16 C17 -9.7(7) . . . . ?
C3 C18 C19 C6 -19.3(7) . . . . ?
C3 C18 C19 C20 165.1(6) . . . . ?
C3 C18 C23 C24 84.5(7) . . . . ?
C3 C18 C23 C28 -95.3(6) . . . . ?
C1 C2 C11 C4 0.1(14) . . . . ?
C1 C21 C22 C4 3.0(13) . . . . ?
C2 C1 C21 C22 -0.9(15) . . . . ?
C2 C11 C4 C5 -177.2(7) . . . . ?
C2 C11 C4 C22 2.0(12) . . . . ?
C11 C4 C5 O1 174.6(6) . . . . ?
C11 C4 C5 C20 -0.6(12) . . . . ?
C11 C4 C22 C21 -3.5(11) . . . . ?
C4 C5 C20 C19 174.1(7) . . . . ?
C5 O1 C6 N1 -179.8(5) . . . . ?
C5 O1 C6 C19 -2.8(6) . . . . ?
C5 C4 C22 C21 175.8(7) . . . . ?
C6 O1 C5 C4 -174.0(5) . . . . ?
C6 O1 C5 C20 2.4(6) . . . . ?
C6 N1 C14 C3 9.1(6) . . . . ?
C6 N1 C14 C17 -114.4(5) . . . . ?
C6 C19 C20 C5 -0.4(7) . . . . ?
C7 S1 N1 C6 -70.4(4) . . . . ?
C7 S1 N1 C14 65.5(4) . . . . ?
C7 C8 C9 C10 -1.8(8) . . . . ?
C7 C12 C13 C10 0.7(9) . . . . ?
C8 C7 C12 C13 -2.5(8) . . . . ?
C8 C9 C10 N11 177.0(5) . . . . ?
C8 C9 C10 C13 0.0(9) . . . . ?
C9 C10 N11 O6 166.2(6) . . . . ?
C9 C10 N11 O2 -13.9(7) . . . . ?
C9 C10 C13 C12 0.5(9) . . . . ?
N11 C10 C13 C12 -176.5(5) . . . . ?
C12 C7 C8 C9 3.1(8) . . . . ?
C13 C10 N11 O6 -16.6(8) . . . . ?
C13 C10 N11 O2 163.3(6) . . . . ?
C14 N1 C6 O1 -179.5(4) . . . . ?
C14 N1 C6 C19 4.1(8) . . . . ?
C14 C3 C15 O5 -159.4(6) . . . . ?
C14 C3 C15 C16 18.8(6) . . . . ?
C14 C3 C18 C19 30.5(6) . . . . ?
C14 C3 C18 C23 -96.6(5) . . . . ?
C15 C3 C14 N1 -148.6(5) . . . . ?
C15 C3 C14 C17 -20.6(5) . . . . ?
C15 C3 C18 C19 146.2(4) . . . . ?
C15 C3 C18 C23 19.0(6) . . . . ?
C15 C16 C17 C14 -4.9(7) . . . . ?
C18 C3 C14 N1 -27.4(6) . . . . ?
C18 C3 C14 C17 100.6(5) . . . . ?
C18 C3 C15 O5 75.1(7) . . . . ?
C18 C3 C15 C16 -106.7(5) . . . . ?
C18 C19 C20 C5 175.9(6) . . . . ?
C18 C23 C24 C25 178.6(6) . . . . ?
C18 C23 C28 C27 -179.3(6) . . . . ?
C19 C18 C23 C24 -41.8(7) . . . . ?
C19 C18 C23 C28 138.4(6) . . . . ?
C21 C1 C2 C11 -0.7(15) . . . . ?
C22 C4 C5 O1 -4.6(9) . . . . ?
C22 C4 C5 C20 -179.9(8) . . . . ?
C23 C18 C19 C6 110.2(6) . . . . ?
C23 C18 C19 C20 -65.4(8) . . . . ?
C23 C24 C25 C26 2.4(11) . . . . ?
C24 C23 C28 C27 0.8(9) . . . . ?
C24 C25 C26 C27 -2.4(12) . . . . ?
C25 C26 C27 C28 1.7(12) . . . . ?
C26 C27 C28 C23 -0.9(11) . . . . ?
C28 C23 C24 C25 -1.6(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3a'
_database_code_depnum_ccdc_archive 'CCDC 2346303'
loop_
_audit_author_name
_audit_author_address
'Ying-Chun Chen'
;Sichuan University
China
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-05-19 downloaded from the CCDC.
;
_audit_creation_date             2024-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H23 N O4 S'
_chemical_formula_sum            'C29 H23 N O4 S0.25 Si'
_chemical_formula_weight         485.59
_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'
Si Si 0.0817 0.0704 '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                   12.669(3)
_cell_length_b                   10.012(2)
_cell_length_c                   18.384(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.474(6)
_cell_angle_gamma                90
_cell_volume                     2317.1(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8597
_cell_measurement_temperature    131(2)
_cell_measurement_theta_max      27.409
_cell_measurement_theta_min      2.320
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1633 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.7008.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34193
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      131.0
_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_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3265
_reflns_number_total             4058
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.037
_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)+(0.0350P)²+1.6111P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1077
_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 Ternary CH refined with riding coordinates:
 C5(H5), C13(H13), C14(H14)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C9(H9), C10(H10), C15(H15), C16(H16), C18(H18),
 C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C)
;
_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 0.25558(4) 0.02099(5) 0.50424(3) 0.02229(15) Uani 1 1 d . . . . .
O1 O 0.04939(13) 0.19764(16) 0.77099(8) 0.0323(4) Uani 1 1 d . . . . .
O2 O 0.39395(11) 0.10539(14) 0.64770(7) 0.0216(3) Uani 1 1 d . . . . .
O3 O 0.15803(12) -0.02140(15) 0.46426(8) 0.0271(4) Uani 1 1 d . . . . .
O4 O 0.34023(12) -0.07149(15) 0.52156(8) 0.0293(4) Uani 1 1 d . . . . .
N1 N 0.22057(13) 0.07800(17) 0.58308(9) 0.0217(4) Uani 1 1 d . . . . .
C1 C 0.1367(2) 0.6566(2) 0.50914(12) 0.0326(6) Uani 1 1 d . . . . .
H1 H 0.1301 0.7309 0.4768 0.039 Uiso 1 1 calc R U . . .
C2 C 0.2261(2) 0.5769(2) 0.51381(12) 0.0318(5) Uani 1 1 d . . . . .
H2 H 0.2812 0.5965 0.4845 0.038 Uiso 1 1 calc R U . . .
C3 C 0.23597(18) 0.4682(2) 0.56109(12) 0.0272(5) Uani 1 1 d . . . . .
H3 H 0.2974 0.4133 0.5634 0.033 Uiso 1 1 calc R U . . .
C4 C 0.15657(17) 0.4392(2) 0.60504(11) 0.0218(5) Uani 1 1 d . . . . .
C5 C 0.16573(16) 0.3254(2) 0.66065(11) 0.0216(5) Uani 1 1 d . . . . .
H5 H 0.1537 0.3646 0.7090 0.026 Uiso 1 1 calc R U . . .
C6 C 0.27181(16) 0.2586(2) 0.67043(11) 0.0210(4) Uani 1 1 d . . . . .
C7 C 0.29183(16) 0.1487(2) 0.63195(11) 0.0208(4) Uani 1 1 d . . . . .
C8 C 0.30604(17) 0.1588(2) 0.46001(11) 0.0238(5) Uani 1 1 d . . . . .
C9 C 0.41223(18) 0.1925(2) 0.47598(12) 0.0282(5) Uani 1 1 d . . . . .
H9 H 0.4581 0.1395 0.5087 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4504(2) 0.3049(2) 0.44353(12) 0.0334(6) Uani 1 1 d . . . . .
H10 H 0.5230 0.3290 0.4544 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3840(2) 0.3829(2) 0.39531(12) 0.0332(6) Uani 1 1 d . . . . .
C12 C 0.4255(2) 0.5065(3) 0.36115(15) 0.0471(7) Uani 1 1 d . . . . .
H12A H 0.3891 0.5180 0.3116 0.071 Uiso 1 1 calc R U . . .
H12B H 0.5020 0.4972 0.3587 0.071 Uiso 1 1 calc R U . . .
H12C H 0.4123 0.5847 0.3909 0.071 Uiso 1 1 calc R U . . .
C13 C 0.08190(17) 0.2151(2) 0.64339(11) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.0149 0.2595 0.6218 0.027 Uiso 1 1 calc R U . . .
C14 C 0.10534(16) 0.0997(2) 0.59120(11) 0.0226(5) Uani 1 1 d . . . . .
H14 H 0.0637 0.1120 0.5421 0.027 Uiso 1 1 calc R U . . .
C15 C 0.06768(17) -0.0225(2) 0.62833(13) 0.0287(5) Uani 1 1 d . . . . .
H15 H 0.0616 -0.1079 0.6058 0.034 Uiso 1 1 calc R U . . .
C16 C 0.04381(18) 0.0006(2) 0.69549(13) 0.0296(5) Uani 1 1 d . . . . .
H16 H 0.0212 -0.0652 0.7276 0.036 Uiso 1 1 calc R U . . .
C17 C 0.05751(16) 0.1429(2) 0.71270(12) 0.0246(5) Uani 1 1 d . . . . .
C18 C 0.05670(19) 0.6272(2) 0.55208(12) 0.0314(5) Uani 1 1 d . . . . .
H18 H -0.0055 0.6808 0.5488 0.038 Uiso 1 1 calc R U . . .
C19 C 0.06706(18) 0.5200(2) 0.59969(12) 0.0262(5) Uani 1 1 d . . . . .
H19 H 0.0120 0.5013 0.6292 0.031 Uiso 1 1 calc R U . . .
C20 C 0.36885(17) 0.2891(2) 0.71396(11) 0.0226(5) Uani 1 1 d . . . . .
H20 H 0.3806 0.3609 0.7477 0.027 Uiso 1 1 calc R U . . .
C21 C 0.44152(17) 0.1971(2) 0.69849(11) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.55487(17) 0.1838(2) 0.72011(11) 0.0223(5) Uani 1 1 d . . . . .
C23 C 0.62114(17) 0.1156(2) 0.67760(12) 0.0269(5) Uani 1 1 d . . . . .
H23 H 0.5918 0.0698 0.6348 0.032 Uiso 1 1 calc R U . . .
C24 C 0.73031(18) 0.1143(2) 0.69766(13) 0.0319(5) Uani 1 1 d . . . . .
H24 H 0.7754 0.0681 0.6682 0.038 Uiso 1 1 calc R U . . .
C25 C 0.77372(18) 0.1797(2) 0.76030(12) 0.0324(5) Uani 1 1 d . . . . .
H25 H 0.8484 0.1790 0.7737 0.039 Uiso 1 1 calc R U . . .
C26 C 0.70783(18) 0.2462(2) 0.80334(12) 0.0315(5) Uani 1 1 d . . . . .
H26 H 0.7374 0.2902 0.8467 0.038 Uiso 1 1 calc R U . . .
C27 C 0.59979(18) 0.2490(2) 0.78367(12) 0.0274(5) Uani 1 1 d . . . . .
H27 H 0.5553 0.2954 0.8134 0.033 Uiso 1 1 calc R U . . .
C28 C 0.23856(18) 0.2328(2) 0.41067(11) 0.0262(5) Uani 1 1 d . . . . .
H28 H 0.1663 0.2076 0.3991 0.031 Uiso 1 1 calc R U . . .
C29 C 0.2790(2) 0.3445(2) 0.37856(12) 0.0315(5) Uani 1 1 d . . . . .
H29 H 0.2338 0.3955 0.3444 0.038 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 O3 1.4292(16) . ?
S1 O4 1.4255(16) . ?
S1 N1 1.6638(17) . ?
S1 C8 1.758(2) . ?
O1 C17 1.218(3) . ?
O2 C7 1.364(2) . ?
O2 C21 1.397(2) . ?
N1 C7 1.393(3) . ?
N1 C14 1.500(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(3) . ?
C1 C18 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(3) . ?
C4 C5 1.527(3) . ?
C4 C19 1.387(3) . ?
C5 H5 1.0000 . ?
C5 C6 1.494(3) . ?
C5 C13 1.540(3) . ?
C6 C7 1.347(3) . ?
C6 C20 1.423(3) . ?
C8 C9 1.386(3) . ?
C8 C28 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 C12 1.509(3) . ?
C11 C29 1.385(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.552(3) . ?
C13 C17 1.527(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.504(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.324(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.466(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.355(3) . ?
C21 C22 1.452(3) . ?
C22 C23 1.389(3) . ?
C22 C27 1.402(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.376(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.389(3) . ?
C29 H29 0.9500 . ?

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 N1 104.48(9) . . ?
O3 S1 C8 109.49(10) . . ?
O4 S1 O3 120.47(10) . . ?
O4 S1 N1 107.21(9) . . ?
O4 S1 C8 108.02(10) . . ?
N1 S1 C8 106.28(9) . . ?
C7 O2 C21 105.08(16) . . ?
C7 N1 S1 121.28(14) . . ?
C7 N1 C14 115.44(16) . . ?
C14 N1 S1 119.63(13) . . ?
C2 C1 H1 120.4 . . ?
C2 C1 C18 119.3(2) . . ?
C18 C1 H1 120.4 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 122.65(19) . . ?
C19 C4 C3 118.5(2) . . ?
C19 C4 C5 118.85(18) . . ?
C4 C5 H5 107.1 . . ?
C4 C5 C13 113.49(17) . . ?
C6 C5 C4 114.48(17) . . ?
C6 C5 H5 107.1 . . ?
C6 C5 C13 107.11(17) . . ?
C13 C5 H5 107.1 . . ?
C7 C6 C5 121.49(19) . . ?
C7 C6 C20 105.60(18) . . ?
C20 C6 C5 132.86(19) . . ?
O2 C7 N1 120.36(18) . . ?
C6 C7 O2 112.23(18) . . ?
C6 C7 N1 127.36(19) . . ?
C9 C8 S1 119.24(17) . . ?
C9 C8 C28 121.3(2) . . ?
C28 C8 S1 119.45(17) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 120.8(2) . . ?
C29 C11 C10 118.8(2) . . ?
C29 C11 C12 120.4(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C5 C13 H13 107.4 . . ?
C5 C13 C14 119.05(17) . . ?
C14 C13 H13 107.4 . . ?
C17 C13 C5 111.55(17) . . ?
C17 C13 H13 107.4 . . ?
C17 C13 C14 103.53(17) . . ?
N1 C14 C13 115.18(17) . . ?
N1 C14 H14 110.4 . . ?
N1 C14 C15 106.84(17) . . ?
C13 C14 H14 110.4 . . ?
C15 C14 C13 103.44(17) . . ?
C15 C14 H14 110.4 . . ?
C14 C15 H15 123.2 . . ?
C16 C15 C14 113.5(2) . . ?
C16 C15 H15 123.2 . . ?
C15 C16 H16 125.2 . . ?
C15 C16 C17 109.7(2) . . ?
C17 C16 H16 125.2 . . ?
O1 C17 C13 124.5(2) . . ?
O1 C17 C16 127.4(2) . . ?
C16 C17 C13 108.09(18) . . ?
C1 C18 H18 119.9 . . ?
C19 C18 C1 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C4 C19 H19 119.5 . . ?
C18 C19 C4 121.1(2) . . ?
C18 C19 H19 119.5 . . ?
C6 C20 H20 126.3 . . ?
C21 C20 C6 107.48(18) . . ?
C21 C20 H20 126.3 . . ?
O2 C21 C22 117.47(18) . . ?
C20 C21 O2 109.58(18) . . ?
C20 C21 C22 132.8(2) . . ?
C23 C22 C21 122.19(19) . . ?
C23 C22 C27 118.9(2) . . ?
C27 C22 C21 118.78(19) . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.7(2) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 119.7 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27 119.7 . . ?
C8 C28 H28 120.7 . . ?
C8 C28 C29 118.5(2) . . ?
C29 C28 H28 120.7 . . ?
C11 C29 C28 121.3(2) . . ?
C11 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?

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 N1 C7 O2 -44.5(2) . . . . ?
S1 N1 C7 C6 138.26(19) . . . . ?
S1 N1 C14 C13 -148.68(15) . . . . ?
S1 N1 C14 C15 97.08(18) . . . . ?
S1 C8 C9 C10 -177.03(17) . . . . ?
S1 C8 C28 C29 177.42(16) . . . . ?
O2 C21 C22 C23 20.7(3) . . . . ?
O2 C21 C22 C27 -163.33(18) . . . . ?
O3 S1 N1 C7 -169.15(15) . . . . ?
O3 S1 N1 C14 -11.68(17) . . . . ?
O3 S1 C8 C9 -161.63(16) . . . . ?
O3 S1 C8 C28 19.3(2) . . . . ?
O4 S1 N1 C7 61.92(18) . . . . ?
O4 S1 N1 C14 -140.60(15) . . . . ?
O4 S1 C8 C9 -28.7(2) . . . . ?
O4 S1 C8 C28 152.26(16) . . . . ?
N1 S1 C8 C9 86.06(18) . . . . ?
N1 S1 C8 C28 -92.96(18) . . . . ?
N1 C14 C15 C16 112.1(2) . . . . ?
C1 C2 C3 C4 -0.8(3) . . . . ?
C1 C18 C19 C4 -0.6(3) . . . . ?
C2 C1 C18 C19 0.8(3) . . . . ?
C2 C3 C4 C5 -176.88(19) . . . . ?
C2 C3 C4 C19 1.0(3) . . . . ?
C3 C4 C5 C6 7.1(3) . . . . ?
C3 C4 C5 C13 -116.3(2) . . . . ?
C3 C4 C19 C18 -0.2(3) . . . . ?
C4 C5 C6 C7 -93.4(2) . . . . ?
C4 C5 C6 C20 84.0(3) . . . . ?
C4 C5 C13 C14 86.7(2) . . . . ?
C4 C5 C13 C17 -152.82(17) . . . . ?
C5 C4 C19 C18 177.69(19) . . . . ?
C5 C6 C7 O2 178.50(17) . . . . ?
C5 C6 C7 N1 -4.1(3) . . . . ?
C5 C6 C20 C21 -177.0(2) . . . . ?
C5 C13 C14 N1 20.9(3) . . . . ?
C5 C13 C14 C15 137.13(19) . . . . ?
C5 C13 C17 O1 40.0(3) . . . . ?
C5 C13 C17 C16 -141.25(18) . . . . ?
C6 C5 C13 C14 -40.6(2) . . . . ?
C6 C5 C13 C17 79.9(2) . . . . ?
C6 C20 C21 O2 -1.6(2) . . . . ?
C6 C20 C21 C22 173.4(2) . . . . ?
C7 O2 C21 C20 1.9(2) . . . . ?
C7 O2 C21 C22 -174.00(17) . . . . ?
C7 N1 C14 C13 10.1(2) . . . . ?
C7 N1 C14 C15 -104.2(2) . . . . ?
C7 C6 C20 C21 0.7(2) . . . . ?
C8 S1 N1 C7 -53.41(18) . . . . ?
C8 S1 N1 C14 104.07(16) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C8 C28 C29 C11 -0.5(3) . . . . ?
C9 C8 C28 C29 -1.6(3) . . . . ?
C9 C10 C11 C12 178.9(2) . . . . ?
C9 C10 C11 C29 -1.7(3) . . . . ?
C10 C11 C29 C28 2.1(3) . . . . ?
C12 C11 C29 C28 -178.5(2) . . . . ?
C13 C5 C6 C7 33.3(2) . . . . ?
C13 C5 C6 C20 -149.3(2) . . . . ?
C13 C14 C15 C16 -9.9(2) . . . . ?
C14 N1 C7 O2 157.16(17) . . . . ?
C14 N1 C7 C6 -20.1(3) . . . . ?
C14 C13 C17 O1 169.2(2) . . . . ?
C14 C13 C17 C16 -12.0(2) . . . . ?
C14 C15 C16 C17 2.3(3) . . . . ?
C15 C16 C17 O1 -174.8(2) . . . . ?
C15 C16 C17 C13 6.5(3) . . . . ?
C17 C13 C14 N1 -103.53(19) . . . . ?
C17 C13 C14 C15 12.7(2) . . . . ?
C18 C1 C2 C3 0.0(3) . . . . ?
C19 C4 C5 C6 -170.75(18) . . . . ?
C19 C4 C5 C13 65.9(2) . . . . ?
C20 C6 C7 O2 0.5(2) . . . . ?
C20 C6 C7 N1 177.94(19) . . . . ?
C20 C21 C22 C23 -154.1(2) . . . . ?
C20 C21 C22 C27 21.9(3) . . . . ?
C21 O2 C7 N1 -179.11(17) . . . . ?
C21 O2 C7 C6 -1.5(2) . . . . ?
C21 C22 C23 C24 175.0(2) . . . . ?
C21 C22 C27 C26 -175.6(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C22 C27 C26 0.5(3) . . . . ?
C23 C24 C25 C26 0.4(4) . . . . ?
C24 C25 C26 C27 -0.8(4) . . . . ?
C25 C26 C27 C22 0.4(3) . . . . ?
C27 C22 C23 C24 -1.0(3) . . . . ?
C28 C8 C9 C10 2.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
