# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_11
_database_code_depnum_ccdc_archive 'CCDC 2414853'
loop_
_audit_author_name
_audit_author_address
'Jian-Bo Xie'
;Northwest Agriculture and Forestry University
China
;
_audit_update_record             
;
2025-01-06 deposited with the CCDC.	2025-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 N O3 S'
_chemical_formula_sum            'C20 H21 N O3 S'
_chemical_formula_weight         355.44
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.3191(6)
_cell_length_b                   11.9918(7)
_cell_length_c                   12.3216(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.368(2)
_cell_angle_gamma                90
_cell_volume                     1820.21(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8708
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      56.942
_cell_measurement_theta_min      3.120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1448 before and 0.0857 after correction.
The Ratio of minimum to maximum transmission is 0.8147.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11193
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.780
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.953
_diffrn_reflns_theta_min         3.120
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1997996
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_full    0.612
_reflns_Friedel_fraction_max     0.568
_reflns_number_gt                5397
_reflns_number_total             5822
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 1793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.096(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5822
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.031
_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)+(0.0538P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1081
_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 Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C32(H32A,H32B), C33(H33A,H33B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C17(H17), C18(H18), C19(H19), C20(H20),
 C23(H23), C24(H24), C26(H26), C27(H27), C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C)
;
_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 0.09976(5) 0.33814(8) 0.17190(6) 0.0264(2) Uani 1 1 d . . . . .
O4 O 0.5314(2) 0.3791(3) -0.0616(2) 0.0483(8) Uani 1 1 d . . . . .
O5 O 0.13381(18) 0.4423(2) 0.1274(2) 0.0349(6) Uani 1 1 d . . . . .
O6 O 0.01113(18) 0.2792(2) 0.12287(19) 0.0372(7) Uani 1 1 d . . . . .
N1 N 0.2052(2) 0.2544(3) 0.1675(2) 0.0245(6) Uani 1 1 d . . . . .
C1 C -0.0097(4) 0.4216(5) 0.6440(3) 0.0511(12) Uani 1 1 d . . . . .
H1A H -0.080843 0.458142 0.645888 0.077 Uiso 1 1 calc R U . . .
H1B H 0.044951 0.470679 0.676748 0.077 Uiso 1 1 calc R U . . .
H1C H -0.012879 0.351490 0.684769 0.077 Uiso 1 1 calc R U . . .
C2 C 0.0203(3) 0.3975(4) 0.5278(3) 0.0360(9) Uani 1 1 d . . . . .
C3 C -0.0333(3) 0.3152(4) 0.4695(3) 0.0398(10) Uani 1 1 d . . . . .
H3 H -0.086898 0.271295 0.504487 0.048 Uiso 1 1 calc R U . . .
C4 C -0.0105(3) 0.2957(3) 0.3612(3) 0.0330(8) Uani 1 1 d . . . . .
H4 H -0.048649 0.239667 0.322021 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0693(2) 0.3595(3) 0.3102(3) 0.0251(8) Uani 1 1 d . . . . .
C6 C 0.1255(3) 0.4396(3) 0.3677(3) 0.0303(8) Uani 1 1 d . . . . .
H6 H 0.181028 0.481505 0.333399 0.036 Uiso 1 1 calc R U . . .
C7 C 0.1007(3) 0.4590(4) 0.4763(3) 0.0362(9) Uani 1 1 d . . . . .
H7 H 0.139166 0.514731 0.515564 0.043 Uiso 1 1 calc R U . . .
C8 C 0.1877(3) 0.1374(3) 0.1980(3) 0.0332(8) Uani 1 1 d . . . . .
H8A H 0.117236 0.111025 0.168726 0.040 Uiso 1 1 calc R U . . .
H8B H 0.186533 0.130081 0.277973 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2797(3) 0.0681(4) 0.1515(3) 0.0387(9) Uani 1 1 d . . . . .
H9A H 0.276651 0.070918 0.071272 0.046 Uiso 1 1 calc R U . . .
H9B H 0.270990 -0.010645 0.174115 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3904(3) 0.1121(3) 0.1914(3) 0.0333(8) Uani 1 1 d . . . . .
H10A H 0.396159 0.102085 0.270957 0.040 Uiso 1 1 calc R U . . .
H10B H 0.449181 0.068382 0.157200 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4043(2) 0.2346(3) 0.1636(2) 0.0235(7) Uani 1 1 d . . . . .
C12 C 0.3083(2) 0.3005(3) 0.2104(2) 0.0228(7) Uani 1 1 d . . . . .
H12A H 0.309269 0.295376 0.290556 0.027 Uiso 1 1 calc R U . . .
H12B H 0.314659 0.380041 0.189947 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4128(3) 0.2564(4) 0.0401(2) 0.0328(9) Uani 1 1 d . . . . .
H13A H 0.424341 0.185451 0.000798 0.039 Uiso 1 1 calc R U . . .
H13B H 0.345287 0.291344 0.012537 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5081(3) 0.3336(4) 0.0235(3) 0.0334(8) Uani 1 1 d . . . . .
C15 C 0.5657(2) 0.3429(3) 0.1280(3) 0.0288(7) Uani 1 1 d . . . . .
C16 C 0.5101(2) 0.2846(3) 0.2071(2) 0.0247(7) Uani 1 1 d . . . . .
C17 C 0.5512(3) 0.2791(4) 0.3123(3) 0.0333(9) Uani 1 1 d . . . . .
H17 H 0.513646 0.239349 0.367216 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6495(3) 0.3336(4) 0.3354(3) 0.0433(10) Uani 1 1 d . . . . .
H18 H 0.679336 0.329461 0.406544 0.052 Uiso 1 1 calc R U . . .
C19 C 0.7037(3) 0.3935(4) 0.2563(4) 0.0445(10) Uani 1 1 d . . . . .
H19 H 0.769281 0.431209 0.274097 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6630(3) 0.3986(4) 0.1515(3) 0.0397(10) Uani 1 1 d . . . . .
H20 H 0.700105 0.438958 0.096794 0.048 Uiso 1 1 calc R U . . .
S2 S 0.35259(6) 0.65795(8) 0.34133(6) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.26248(18) 0.7020(3) 0.40126(19) 0.0367(6) Uani 1 1 d . . . . .
O2 O 0.39475(19) 0.5492(2) 0.3667(2) 0.0347(6) Uani 1 1 d . . . . .
O3 O 0.7899(2) 0.5765(3) 0.5216(2) 0.0552(9) Uani 1 1 d . . . . .
N2 N 0.45334(19) 0.7465(3) 0.3578(2) 0.0247(6) Uani 1 1 d . . . . .
C21 C 0.2197(3) 0.6283(4) -0.1314(3) 0.0359(9) Uani 1 1 d . . . . .
H21A H 0.283309 0.630121 -0.178836 0.054 Uiso 1 1 calc R U . . .
H21B H 0.170102 0.688875 -0.151472 0.054 Uiso 1 1 calc R U . . .
H21C H 0.182487 0.556578 -0.139667 0.054 Uiso 1 1 calc R U . . .
C22 C 0.2556(2) 0.6427(3) -0.0153(3) 0.0270(7) Uani 1 1 d . . . . .
C23 C 0.3455(2) 0.5834(3) 0.0237(3) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.386160 0.538259 -0.024643 0.032 Uiso 1 1 calc R U . . .
C24 C 0.3761(2) 0.5896(3) 0.1317(3) 0.0256(7) Uani 1 1 d . . . . .
H24 H 0.437069 0.548649 0.157376 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3168(2) 0.6562(3) 0.2027(3) 0.0236(7) Uani 1 1 d . . . . .
C26 C 0.2002(2) 0.7118(3) 0.0558(3) 0.0278(8) Uani 1 1 d . . . . .
H26 H 0.141186 0.755243 0.029416 0.033 Uiso 1 1 calc R U . . .
C27 C 0.2291(2) 0.7189(3) 0.1641(3) 0.0285(8) Uani 1 1 d . . . . .
H27 H 0.189727 0.765909 0.211867 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4278(3) 0.8666(3) 0.3506(3) 0.0274(8) Uani 1 1 d . . . . .
H28A H 0.357954 0.882149 0.386929 0.033 Uiso 1 1 calc R U . . .
H28B H 0.421126 0.889265 0.273554 0.033 Uiso 1 1 calc R U . . .
C29 C 0.5189(3) 0.9314(3) 0.4056(3) 0.0320(8) Uani 1 1 d . . . . .
H29A H 0.521878 0.912059 0.483646 0.038 Uiso 1 1 calc R U . . .
H29B H 0.504489 1.012411 0.399356 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6282(3) 0.9040(3) 0.3527(3) 0.0309(8) Uani 1 1 d . . . . .
H30A H 0.627799 0.931349 0.276888 0.037 Uiso 1 1 calc R U . . .
H30B H 0.687071 0.942986 0.392381 0.037 Uiso 1 1 calc R U . . .
C31 C 0.6506(2) 0.7792(3) 0.3532(2) 0.0248(7) Uani 1 1 d . . . . .
C32 C 0.5545(2) 0.7177(3) 0.2997(2) 0.0242(7) Uani 1 1 d . . . . .
H32A H 0.548040 0.739858 0.222502 0.029 Uiso 1 1 calc R U . . .
H32B H 0.566696 0.636175 0.302812 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6722(2) 0.7306(3) 0.4677(2) 0.0283(8) Uani 1 1 d . . . . .
H33A H 0.693121 0.790546 0.518944 0.034 Uiso 1 1 calc R U . . .
H33B H 0.606403 0.693063 0.495506 0.034 Uiso 1 1 calc R U . . .
C34 C 0.7637(3) 0.6478(4) 0.4555(3) 0.0331(8) Uani 1 1 d . . . . .
C35 C 0.8136(2) 0.6677(3) 0.3484(3) 0.0299(8) Uani 1 1 d . . . . .
C36 C 0.7529(2) 0.7458(3) 0.2916(2) 0.0251(7) Uani 1 1 d . . . . .
C37 C 0.7847(3) 0.7774(4) 0.1883(3) 0.0345(9) Uani 1 1 d . . . . .
H37 H 0.744995 0.831948 0.148742 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8766(3) 0.7271(4) 0.1437(3) 0.0429(11) Uani 1 1 d . . . . .
H38 H 0.898711 0.747576 0.072690 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9360(3) 0.6483(4) 0.2004(3) 0.0426(10) Uani 1 1 d . . . . .
H39 H 0.997829 0.614950 0.168182 0.051 Uiso 1 1 calc R U . . .
C40 C 0.9056(3) 0.6182(4) 0.3033(3) 0.0384(9) Uani 1 1 d . . . . .
H40 H 0.946467 0.564751 0.343173 0.046 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 O5 1.428(3) . ?
S1 O6 1.431(2) . ?
S1 N1 1.643(3) . ?
S1 C5 1.765(3) . ?
O4 C14 1.218(4) . ?
N1 C8 1.469(5) . ?
N1 C12 1.479(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.509(5) . ?
C2 C3 1.386(5) . ?
C2 C7 1.391(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(4) . ?
C5 C6 1.378(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(5) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.520(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.540(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(5) . ?
C11 C12 1.537(4) . ?
C11 C13 1.548(4) . ?
C11 C16 1.527(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.509(5) . ?
C14 C15 1.470(5) . ?
C15 C16 1.386(5) . ?
C15 C20 1.400(5) . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.404(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
S2 O1 1.438(2) . ?
S2 O2 1.438(3) . ?
S2 N2 1.645(3) . ?
S2 C25 1.762(3) . ?
O3 C34 1.222(5) . ?
N2 C28 1.476(5) . ?
N2 C32 1.482(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.505(4) . ?
C22 C23 1.399(4) . ?
C22 C26 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.394(5) . ?
C25 C27 1.398(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.535(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.521(5) . ?
C31 C32 1.540(4) . ?
C31 C33 1.548(4) . ?
C31 C36 1.529(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.510(5) . ?
C34 C35 1.478(5) . ?
C35 C36 1.386(5) . ?
C35 C40 1.398(5) . ?
C36 C37 1.386(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.398(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.372(6) . ?
C40 H40 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
O5 S1 O6 119.66(16) . . ?
O5 S1 N1 106.69(14) . . ?
O5 S1 C5 107.98(17) . . ?
O6 S1 N1 106.61(16) . . ?
O6 S1 C5 108.21(14) . . ?
N1 S1 C5 107.06(14) . . ?
C8 N1 S1 117.2(2) . . ?
C8 N1 C12 113.1(3) . . ?
C12 N1 S1 116.0(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 120.6(4) . . ?
C3 C2 C7 118.7(3) . . ?
C7 C2 C1 120.8(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C3 C4 H4 120.4 . . ?
C3 C4 C5 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 S1 120.6(3) . . ?
C6 C5 S1 119.2(2) . . ?
C6 C5 C4 120.2(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 120.7(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
N1 C8 H8A 110.0 . . ?
N1 C8 H8B 110.0 . . ?
N1 C8 C9 108.4(3) . . ?
H8A C8 H8B 108.4 . . ?
C9 C8 H8A 110.0 . . ?
C9 C8 H8B 110.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 C10 110.7(3) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 C9 111.2(3) . . ?
C11 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C10 C11 C12 108.9(3) . . ?
C10 C11 C13 113.1(3) . . ?
C10 C11 C16 113.4(3) . . ?
C12 C11 C13 109.8(3) . . ?
C16 C11 C12 108.9(3) . . ?
C16 C11 C13 102.4(2) . . ?
N1 C12 C11 109.6(3) . . ?
N1 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C11 C12 H12A 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C11 C13 H13A 110.3 . . ?
C11 C13 H13B 110.3 . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 C11 107.1(3) . . ?
C14 C13 H13A 110.3 . . ?
C14 C13 H13B 110.3 . . ?
O4 C14 C13 125.4(3) . . ?
O4 C14 C15 127.2(4) . . ?
C15 C14 C13 107.4(3) . . ?
C16 C15 C14 109.8(3) . . ?
C16 C15 C20 121.4(3) . . ?
C20 C15 C14 128.7(3) . . ?
C15 C16 C11 112.1(3) . . ?
C15 C16 C17 120.1(3) . . ?
C17 C16 C11 127.8(3) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(3) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(4) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 120.7 . . ?
C19 C20 C15 118.5(4) . . ?
C19 C20 H20 120.7 . . ?
O1 S2 O2 120.03(16) . . ?
O1 S2 N2 106.49(15) . . ?
O1 S2 C25 108.27(14) . . ?
O2 S2 N2 106.72(15) . . ?
O2 S2 C25 106.73(16) . . ?
N2 S2 C25 108.13(14) . . ?
C28 N2 S2 117.5(2) . . ?
C28 N2 C32 112.2(3) . . ?
C32 N2 S2 115.2(2) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C23 C22 C21 119.7(3) . . ?
C26 C22 C21 121.8(3) . . ?
C26 C22 C23 118.5(3) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 S2 119.1(2) . . ?
C24 C25 C27 120.1(3) . . ?
C27 C25 S2 120.7(2) . . ?
C22 C26 H26 119.3 . . ?
C27 C26 C22 121.5(3) . . ?
C27 C26 H26 119.3 . . ?
C25 C27 H27 120.4 . . ?
C26 C27 C25 119.3(3) . . ?
C26 C27 H27 120.4 . . ?
N2 C28 H28A 110.0 . . ?
N2 C28 H28B 110.0 . . ?
N2 C28 C29 108.4(3) . . ?
H28A C28 H28B 108.4 . . ?
C29 C28 H28A 110.0 . . ?
C29 C28 H28B 110.0 . . ?
C28 C29 H29A 109.6 . . ?
C28 C29 H29B 109.6 . . ?
C28 C29 C30 110.3(3) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.6(3) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C30 C31 C32 109.3(3) . . ?
C30 C31 C33 113.9(3) . . ?
C30 C31 C36 113.9(3) . . ?
C32 C31 C33 109.7(3) . . ?
C36 C31 C32 107.2(3) . . ?
C36 C31 C33 102.5(2) . . ?
N2 C32 C31 109.1(3) . . ?
N2 C32 H32A 109.9 . . ?
N2 C32 H32B 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C31 C33 H33A 110.5 . . ?
C31 C33 H33B 110.5 . . ?
H33A C33 H33B 108.7 . . ?
C34 C33 C31 106.3(3) . . ?
C34 C33 H33A 110.5 . . ?
C34 C33 H33B 110.5 . . ?
O3 C34 C33 125.9(3) . . ?
O3 C34 C35 126.7(3) . . ?
C35 C34 C33 107.3(3) . . ?
C36 C35 C34 109.5(3) . . ?
C36 C35 C40 121.5(3) . . ?
C40 C35 C34 129.0(3) . . ?
C35 C36 C31 111.7(3) . . ?
C35 C36 C37 119.6(3) . . ?
C37 C36 C31 128.6(3) . . ?
C36 C37 H37 120.7 . . ?
C36 C37 C38 118.6(4) . . ?
C38 C37 H37 120.7 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.5(3) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(4) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.6 . . ?
C39 C40 C35 118.8(4) . . ?
C39 C40 H40 120.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
