# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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 2410274'
loop_
_audit_author_name
_audit_author_address
'Longwu Ye'
;Xiamen University
China
;
_audit_update_record             
;
2024-12-14 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2024-11-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_formula_moiety         'C33 H29 N O3 S'
_chemical_formula_sum            'C33 H29 N O3 S'
_chemical_formula_weight         519.669
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   13.4398(8)
_cell_length_b                   16.1210(9)
_cell_length_c                   24.2005(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5243.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.26
_exptl_absorpt_coefficient_mu    0.160
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0722 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9418.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       block
_exptl_crystal_F_000             2194.237
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.9996
_diffrn_reflns_Laue_measured_fraction_max 0.9992
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71079
_diffrn_reflns_point_group_measured_fraction_full 0.9996
_diffrn_reflns_point_group_measured_fraction_max 0.9992
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON'
_diffrn_measured_fraction_theta_full 0.9996
_diffrn_measured_fraction_theta_max 0.9992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              0
_reflns_number_gt                5445
_reflns_number_total             6519
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.4723
_refine_diff_density_min         -0.4612
_refine_diff_density_rms         0.0713
_refine_ls_d_res_high            0.7491
_refine_ls_d_res_low             9.4952
_refine_ls_goodness_of_fit_ref   1.0768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    53
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.0768
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+3.9114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1073
_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:
 C9(H9), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12a,H12b)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33)
2.d Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C27(H27a,H27b,H27c)
;
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_refinement_flags_posn
S1 S 0.62565(3) 0.38051(2) 0.480000(15) 0.02036(9) Uani 1.000000 .
O1 O 0.14411(10) 0.67999(8) 0.38649(6) 0.0398(3) Uani 1.000000 .
O2 O 0.55071(9) 0.41506(7) 0.51499(5) 0.0253(2) Uani 1.000000 .
O3 O 0.66463(9) 0.29904(7) 0.48975(5) 0.0272(3) Uani 1.000000 .
N1 N 0.57545(10) 0.37660(8) 0.41704(5) 0.0205(3) Uani 1.000000 .
C1 C 0.16952(13) 0.76241(10) 0.40207(8) 0.0297(4) Uani 1.000000 .
H1a H 0.1907(9) 0.7935(3) 0.36933(11) 0.0445(6) Uiso 1.000000 GR
H1b H 0.1114(3) 0.7895(3) 0.4186(5) 0.0445(6) Uiso 1.000000 GR
H1c H 0.2240(7) 0.76097(11) 0.4290(4) 0.0445(6) Uiso 1.000000 GR
C2 C 0.21850(12) 0.62996(10) 0.36670(7) 0.0260(3) Uani 1.000000 .
C3 C 0.19424(13) 0.54592(10) 0.36099(8) 0.0287(4) Uani 1.000000 .
H3 H 0.13060(13) 0.52640(10) 0.37208(8) 0.0345(4) Uiso 1.000000 R
C4 C 0.26308(12) 0.49166(10) 0.33921(7) 0.0240(3) Uani 1.000000 .
H4 H 0.24614(12) 0.43476(10) 0.33525(7) 0.0288(4) Uiso 1.000000 R
C5 C 0.35729(11) 0.51873(9) 0.32287(6) 0.0196(3) Uani 1.000000 .
C6 C 0.38060(12) 0.60204(10) 0.33012(7) 0.0241(3) Uani 1.000000 .
H6 H 0.44484(12) 0.62134(10) 0.31998(7) 0.0289(4) Uiso 1.000000 R
C7 C 0.31183(12) 0.65789(10) 0.35192(7) 0.0260(3) Uani 1.000000 .
H7 H 0.32905(12) 0.71462(10) 0.35656(7) 0.0311(4) Uiso 1.000000 R
C8 C 0.43233(11) 0.45947(9) 0.29998(6) 0.0190(3) Uani 1.000000 .
C9 C 0.48336(12) 0.47815(9) 0.24445(6) 0.0216(3) Uani 1.000000 .
H9 H 0.55484(12) 0.46144(9) 0.24172(6) 0.0259(4) Uiso 1.000000 R
C10 C 0.40751(12) 0.40580(9) 0.24954(6) 0.0202(3) Uani 1.000000 .
C11 C 0.44075(12) 0.31433(9) 0.24965(6) 0.0207(3) Uani 1.000000 .
H11 H 0.39359(12) 0.28336(9) 0.27406(6) 0.0248(4) Uiso 1.000000 R
C12 C 0.54606(12) 0.30202(9) 0.27364(6) 0.0218(3) Uani 1.000000 .
H12a H 0.56016(12) 0.24205(9) 0.27764(6) 0.0262(4) Uiso 1.000000 R
H12b H 0.59603(12) 0.32603(9) 0.24819(6) 0.0262(4) Uiso 1.000000 R
C13 C 0.55296(11) 0.34362(9) 0.32887(6) 0.0200(3) Uani 1.000000 .
C14 C 0.49712(11) 0.41755(9) 0.34105(6) 0.0190(3) Uani 1.000000 .
C15 C 0.45394(13) 0.54978(10) 0.21064(7) 0.0255(3) Uani 1.000000 .
H15 H 0.50193(13) 0.59145(10) 0.20288(7) 0.0306(4) Uiso 1.000000 R
C16 C 0.36148(13) 0.55833(10) 0.19034(7) 0.0278(4) Uani 1.000000 .
H16 H 0.34340(13) 0.60834(10) 0.17216(7) 0.0334(4) Uiso 1.000000 R
C17 C 0.28902(13) 0.49240(11) 0.19578(7) 0.0272(3) Uani 1.000000 .
H17 H 0.22396(13) 0.50019(11) 0.18135(7) 0.0327(4) Uiso 1.000000 R
C18 C 0.31170(12) 0.42052(10) 0.22077(6) 0.0236(3) Uani 1.000000 .
H18 H 0.26409(12) 0.37699(10) 0.22000(6) 0.0283(4) Uiso 1.000000 R
C19 C 0.51261(11) 0.43731(9) 0.39516(6) 0.0199(3) Uani 1.000000 .
H19 H 0.48575(11) 0.48360(9) 0.41434(6) 0.0239(4) Uiso 1.000000 R
C20 C 0.60139(12) 0.32018(9) 0.37564(6) 0.0214(3) Uani 1.000000 .
H20 H 0.64479(12) 0.27402(9) 0.37948(6) 0.0256(4) Uiso 1.000000 R
C21 C 0.72397(12) 0.45101(9) 0.47402(6) 0.0203(3) Uani 1.000000 .
C22 C 0.81124(13) 0.42467(10) 0.44881(7) 0.0287(4) Uani 1.000000 .
H22 H 0.81819(13) 0.36910(10) 0.43632(7) 0.0344(4) Uiso 1.000000 R
C23 C 0.88773(13) 0.48108(11) 0.44230(8) 0.0303(4) Uani 1.000000 .
H23 H 0.94776(13) 0.46378(11) 0.42508(8) 0.0363(4) Uiso 1.000000 R
C24 C 0.87883(12) 0.56281(10) 0.46043(6) 0.0238(3) Uani 1.000000 .
C25 C 0.79060(13) 0.58708(10) 0.48542(7) 0.0277(4) Uani 1.000000 .
H25 H 0.78358(13) 0.64259(10) 0.49801(7) 0.0333(4) Uiso 1.000000 R
C26 C 0.71248(13) 0.53186(10) 0.49237(7) 0.0272(3) Uani 1.000000 .
H26 H 0.65224(13) 0.54914(10) 0.50938(7) 0.0326(4) Uiso 1.000000 R
C27 C 0.96236(13) 0.62269(11) 0.45109(7) 0.0302(4) Uani 1.000000 .
H27a H 1.0238(2) 0.6001(4) 0.4669(5) 0.0453(6) Uiso 1.000000 GR
H27b H 0.9713(6) 0.6315(6) 0.41133(8) 0.0453(6) Uiso 1.000000 GR
H27c H 0.9466(5) 0.6756(3) 0.4690(5) 0.0453(6) Uiso 1.000000 GR
C28 C 0.43192(12) 0.27716(10) 0.19212(6) 0.0225(3) Uani 1.000000 .
C29 C 0.48936(13) 0.30823(10) 0.14875(7) 0.0263(3) Uani 1.000000 .
H29 H 0.53362(13) 0.35316(10) 0.15515(7) 0.0316(4) Uiso 1.000000 R
C30 C 0.48212(13) 0.27379(11) 0.09631(7) 0.0300(4) Uani 1.000000 .
H30 H 0.52251(13) 0.29447(11) 0.06718(7) 0.0360(5) Uiso 1.000000 R
C31 C 0.41646(14) 0.20960(12) 0.08631(7) 0.0327(4) Uani 1.000000 .
H31 H 0.41113(14) 0.18675(12) 0.05024(7) 0.0392(5) Uiso 1.000000 R
C32 C 0.35841(14) 0.17854(12) 0.12881(7) 0.0324(4) Uani 1.000000 .
H32 H 0.31317(14) 0.13442(12) 0.12201(7) 0.0389(5) Uiso 1.000000 R
C33 C 0.36669(13) 0.21237(10) 0.18171(7) 0.0272(3) Uani 1.000000 .
H33 H 0.32719(13) 0.19077(10) 0.21091(7) 0.0327(4) Uiso 1.000000 R


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 O2 1.4287(12) . ?
S1 O3 1.4335(12) . ?
S1 N1 1.6675(13) . ?
S1 C21 1.7490(16) . ?
O1 C1 1.423(2) . ?
O1 C2 1.3709(19) . ?
N1 C19 1.3970(19) . ?
N1 C20 1.3973(19) . ?
C1 H1a 0.9800 . ?
C1 H1b 0.9800 . ?
C1 H1c 0.9800 . ?
C2 C3 1.400(2) . ?
C2 C7 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(2) . ?
C5 C6 1.390(2) . ?
C5 C8 1.496(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.538(2) . ?
C8 C10 1.533(2) . ?
C8 C14 1.484(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.554(2) . ?
C9 C15 1.470(2) . ?
C10 C11 1.541(2) . ?
C10 C18 1.483(2) . ?
C11 H11 1.0000 . ?
C11 C12 1.543(2) . ?
C11 C28 1.520(2) . ?
C12 H12a 0.9900 . ?
C12 H12b 0.9900 . ?
C12 C13 1.498(2) . ?
C13 C14 1.439(2) . ?
C13 C20 1.359(2) . ?
C14 C19 1.364(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.343(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.447(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.342(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.389(2) . ?
C21 C26 1.386(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 C25 1.387(2) . ?
C24 C27 1.498(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(2) . ?
C26 H26 0.9500 . ?
C27 H27a 0.9800 . ?
C27 H27b 0.9800 . ?
C27 H27c 0.9800 . ?
C28 C29 1.396(2) . ?
C28 C33 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.396(2) . ?
C33 H33 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 O2 121.14(7) . . ?
N1 S1 O2 105.73(7) . . ?
N1 S1 O3 105.29(7) . . ?
C21 S1 O2 109.16(7) . . ?
C21 S1 O3 109.44(7) . . ?
C21 S1 N1 104.75(7) . . ?
C2 O1 C1 117.84(14) . . ?
C19 N1 S1 124.36(10) . . ?
C20 N1 S1 125.37(11) . . ?
C20 N1 C19 109.58(12) . . ?
H1a C1 O1 109.5 . . ?
H1b C1 O1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 O1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C3 C2 O1 115.71(14) . . ?
C7 C2 O1 124.16(15) . . ?
C7 C2 C3 120.12(15) . . ?
H3 C3 C2 120.15(10) . . ?
C4 C3 C2 119.70(15) . . ?
C4 C3 H3 120.15(10) . . ?
H4 C4 C3 119.38(10) . . ?
C5 C4 C3 121.24(15) . . ?
C5 C4 H4 119.38(9) . . ?
C6 C5 C4 118.08(14) . . ?
C8 C5 C4 121.11(13) . . ?
C8 C5 C6 120.79(14) . . ?
H6 C6 C5 119.26(9) . . ?
C7 C6 C5 121.49(15) . . ?
C7 C6 H6 119.26(9) . . ?
C6 C7 C2 119.34(15) . . ?
H7 C7 C2 120.33(9) . . ?
H7 C7 C6 120.33(9) . . ?
C9 C8 C5 119.94(13) . . ?
C10 C8 C5 120.58(13) . . ?
C10 C8 C9 60.78(10) . . ?
C14 C8 C5 116.01(13) . . ?
C14 C8 C9 114.36(13) . . ?
C14 C8 C10 113.83(12) . . ?
H9 C9 C8 115.68(8) . . ?
C10 C9 C8 59.43(9) . . ?
C10 C9 H9 115.68(8) . . ?
C15 C9 C8 121.35(13) . . ?
C15 C9 H9 115.68(9) . . ?
C15 C9 C10 117.22(14) . . ?
C9 C10 C8 59.78(10) . . ?
C11 C10 C8 118.40(13) . . ?
C11 C10 C9 121.89(13) . . ?
C18 C10 C8 118.20(13) . . ?
C18 C10 C9 114.35(13) . . ?
C18 C10 C11 113.94(13) . . ?
H11 C11 C10 107.15(8) . . ?
C12 C11 C10 112.94(13) . . ?
C12 C11 H11 107.15(8) . . ?
C28 C11 C10 110.67(12) . . ?
C28 C11 H11 107.15(9) . . ?
C28 C11 C12 111.45(12) . . ?
H12a C12 C11 109.76(8) . . ?
H12b C12 C11 109.76(8) . . ?
H12b C12 H12a 108.2 . . ?
C13 C12 C11 109.58(12) . . ?
C13 C12 H12a 109.76(8) . . ?
C13 C12 H12b 109.76(8) . . ?
C14 C13 C12 121.41(13) . . ?
C20 C13 C12 130.40(14) . . ?
C20 C13 C14 108.03(13) . . ?
C13 C14 C8 123.09(13) . . ?
C19 C14 C8 128.77(14) . . ?
C19 C14 C13 108.09(13) . . ?
H15 C15 C9 118.89(9) . . ?
C16 C15 C9 122.22(15) . . ?
C16 C15 H15 118.89(10) . . ?
H16 C16 C15 119.55(10) . . ?
C17 C16 C15 120.91(15) . . ?
C17 C16 H16 119.55(9) . . ?
H17 C17 C16 119.26(9) . . ?
C18 C17 C16 121.48(15) . . ?
C18 C17 H17 119.26(10) . . ?
C17 C18 C10 123.15(15) . . ?
H18 C18 C10 118.42(9) . . ?
H18 C18 C17 118.42(10) . . ?
C14 C19 N1 107.01(13) . . ?
H19 C19 N1 126.49(8) . . ?
H19 C19 C14 126.49(9) . . ?
C13 C20 N1 107.26(13) . . ?
H20 C20 N1 126.37(8) . . ?
H20 C20 C13 126.37(9) . . ?
C22 C21 S1 118.41(12) . . ?
C26 C21 S1 120.04(13) . . ?
C26 C21 C22 121.51(15) . . ?
H22 C22 C21 120.75(9) . . ?
C23 C22 C21 118.50(15) . . ?
C23 C22 H22 120.75(10) . . ?
H23 C23 C22 119.25(10) . . ?
C24 C23 C22 121.51(16) . . ?
C24 C23 H23 119.25(10) . . ?
C25 C24 C23 118.50(15) . . ?
C27 C24 C23 119.84(15) . . ?
C27 C24 C25 121.64(15) . . ?
H25 C25 C24 119.37(10) . . ?
C26 C25 C24 121.26(15) . . ?
C26 C25 H25 119.37(10) . . ?
C25 C26 C21 118.73(15) . . ?
H26 C26 C21 120.64(10) . . ?
H26 C26 C25 120.64(10) . . ?
H27a C27 C24 109.5 . . ?
H27b C27 C24 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 C24 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
C29 C28 C11 120.26(15) . . ?
C33 C28 C11 120.84(14) . . ?
C33 C28 C29 118.90(15) . . ?
H29 C29 C28 119.84(10) . . ?
C30 C29 C28 120.33(16) . . ?
C30 C29 H29 119.84(11) . . ?
H30 C30 C29 119.85(11) . . ?
C31 C30 C29 120.29(17) . . ?
C31 C30 H30 119.85(10) . . ?
H31 C31 C30 119.98(10) . . ?
C32 C31 C30 120.04(16) . . ?
C32 C31 H31 119.98(10) . . ?
H32 C32 C31 120.17(10) . . ?
C33 C32 C31 119.67(17) . . ?
C33 C32 H32 120.17(11) . . ?
C32 C33 C28 120.75(16) . . ?
H33 C33 C28 119.62(10) . . ?
H33 C33 C32 119.62(11) . . ?

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 C19 C14 172.65(13) . . . . ?
S1 N1 C20 C13 -172.67(14) . . . . ?
S1 C21 C22 C23 177.76(13) . . . . ?
S1 C21 C26 C25 -177.90(13) . . . . ?
O1 C2 C3 C4 177.30(16) . . . . ?
O1 C2 C7 C6 -177.40(18) . . . . ?
N1 C19 C14 C8 176.73(11) . . . . ?
N1 C19 C14 C13 -0.94(13) . . . . ?
N1 C20 C13 C12 -173.98(11) . . . . ?
N1 C20 C13 C14 1.26(14) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C7 C6 C5 0.0(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C3 C4 C5 C8 179.15(16) . . . . ?
C4 C5 C6 C7 -1.35(18) . . . . ?
C4 C5 C8 C9 127.81(15) . . . . ?
C4 C5 C8 C10 56.11(17) . . . . ?
C4 C5 C8 C14 -88.03(16) . . . . ?
C5 C8 C9 C10 -110.52(19) . . . . ?
C5 C8 C9 C15 -5.32(17) . . . . ?
C5 C8 C10 C9 109.50(18) . . . . ?
C5 C8 C10 C11 -138.17(14) . . . . ?
C5 C8 C10 C18 6.24(16) . . . . ?
C5 C8 C14 C13 162.29(13) . . . . ?
C5 C8 C14 C19 -15.07(17) . . . . ?
C8 C9 C10 C11 -106.61(11) . . . . ?
C8 C9 C10 C18 109.67(11) . . . . ?
C8 C9 C15 C16 -61.01(17) . . . . ?
C8 C10 C9 C15 -112.07(11) . . . . ?
C8 C10 C11 C12 -40.91(15) . . . . ?
C8 C10 C11 C28 -166.64(14) . . . . ?
C8 C10 C18 C17 62.79(16) . . . . ?
C8 C14 C13 C12 -2.29(17) . . . . ?
C8 C14 C13 C20 -178.04(16) . . . . ?
C9 C10 C11 C12 29.37(15) . . . . ?
C9 C10 C11 C28 -96.36(15) . . . . ?
C9 C10 C18 C17 -4.62(16) . . . . ?
C9 C15 C16 C17 -6.91(19) . . . . ?
C10 C11 C12 C13 51.56(14) . . . . ?
C10 C11 C28 C29 63.37(15) . . . . ?
C10 C11 C28 C33 -116.32(14) . . . . ?
C10 C18 C17 C16 6.44(18) . . . . ?
C11 C12 C13 C14 -31.92(15) . . . . ?
C11 C12 C13 C20 142.77(13) . . . . ?
C11 C28 C29 C30 179.34(15) . . . . ?
C11 C28 C33 C32 179.75(15) . . . . ?
C12 C13 C14 C19 175.55(15) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C21 C26 C25 C24 0.29(19) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C22 C23 C24 C27 -178.20(17) . . . . ?
C23 C24 C25 C26 -0.09(19) . . . . ?
C28 C29 C30 C31 1.37(19) . . . . ?
C28 C33 C32 C31 0.45(19) . . . . ?
C29 C30 C31 C32 -0.9(2) . . . . ?
C30 C31 C32 C33 -0.1(2) . . . . ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane and ethyl acetate'
