# Supplementary Information (SI) 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 
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data_240514lty
_database_code_depnum_ccdc_archive 'CCDC 2372766'
loop_
_audit_author_name
_audit_author_address
'Xuebing Leng'
;Shanghai institute of Organic Chemistry, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2024-07-23 deposited with the CCDC.	2024-09-02 downloaded from the CCDC.
;
_audit_creation_date             2024-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 N O S'
_chemical_formula_sum            'C21 H23 N O S'
_chemical_formula_weight         337.46
_chemical_absolute_configuration rmad
_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      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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.7747(2)
_cell_length_b                   11.7976(2)
_cell_length_c                   14.5095(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1844.38(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      54.871
_cell_measurement_theta_min      4.203
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0747 after correction.
The Ratio of minimum to maximum transmission is 0.7986.
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    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16049
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.891
_diffrn_reflns_theta_min         4.202
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_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             0.1995708
_diffrn_source_voltage           69.78
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.747
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3388
_reflns_number_total             3491
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 1411 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.026(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.025
_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)+(0.0288P)²+0.3332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0733
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C17 \\sim C18-C17A
 with sigma of 0.02
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C16-C17 \\sim C16A-C17A
 with sigma of 0.02
 C18-C16 \\sim C18-C16A
 with sigma of 0.04
 C15-C17 \\sim C15-C17A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C15 \\sim C16 \\sim C16A \\sim C17 \\sim C17A \\sim C18: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H18C)=Sof(H18D)=Sof(H15C)=Sof(H15D)=Sof(C17A)=Sof(H17C)=Sof(H17D)=
 Sof(C16A)=Sof(H16C)=Sof(H16D)=1-FVAR(1)
 Sof(H18A)=Sof(H18B)=Sof(H15A)=Sof(H15B)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(C17)=
 Sof(H17A)=Sof(H17B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C18(H18C,H18D), C11(H11A,H11B), C15(H15A,H15B), C15(H15C,
 H15D), C16(H16A,H16B), C17(H17A,H17B), C17A(H17C,H17D), C16A(H16C,H16D)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C10(H10), C7(H7), C9(H9), C8(H8)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C)
5.e :
 C21(H21)
;
_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 0.32023(5) 0.34253(4) 0.32336(3) 0.03658(15) Uani 1 1 d . . . . .
O1 O 0.16871(16) 0.07847(12) 0.21993(10) 0.0397(4) Uani 1 1 d . . . . .
N1 N 0.22149(15) 0.14520(14) 0.36295(11) 0.0288(4) Uani 1 1 d . . . . .
C14 C 0.39394(17) 0.33246(16) 0.08732(12) 0.0227(4) Uani 1 1 d . . . . .
C2 C 0.36140(18) 0.23488(15) 0.15091(12) 0.0254(4) Uani 1 1 d . . . . .
H2 H 0.323536 0.175304 0.110743 0.031 Uiso 1 1 calc R U . . .
C19 C 0.38529(17) 0.32125(16) -0.00476(13) 0.0238(4) Uani 1 1 d . . . . .
C5 C 0.29659(19) 0.24596(16) 0.49748(14) 0.0286(4) Uani 1 1 d . . . . .
C18 C 0.41961(19) 0.41491(17) -0.07230(14) 0.0295(4) Uani 1 1 d D U . . .
H18A H 0.465378 0.381212 -0.124737 0.035 Uiso 0.625(8) 1 calc R U P A 1
H18B H 0.342526 0.449128 -0.096893 0.035 Uiso 0.625(8) 1 calc R U P A 1
H18C H 0.500869 0.397235 -0.100720 0.035 Uiso 0.375(8) 1 calc R U P A 2
H18D H 0.356846 0.417967 -0.122069 0.035 Uiso 0.375(8) 1 calc R U P A 2
C3 C 0.21234(18) 0.15290(17) 0.26669(13) 0.0281(4) Uani 1 1 d . . . . .
C1 C 0.26131(19) 0.26466(16) 0.22391(13) 0.0270(4) Uani 1 1 d . . . . .
C20 C 0.3473(2) 0.21596(17) -0.04649(13) 0.0315(4) Uani 1 1 d . . . . .
C11 C 0.4772(2) 0.18020(18) 0.19402(15) 0.0356(5) Uani 1 1 d . . . . .
H11A H 0.523308 0.238442 0.229248 0.043 Uiso 1 1 calc R U . . .
H11B H 0.450797 0.120577 0.237839 0.043 Uiso 1 1 calc R U . . .
C15 C 0.4432(2) 0.44056(16) 0.12975(14) 0.0313(5) Uani 1 1 d D U . . .
H15A H 0.528215 0.426389 0.152958 0.038 Uiso 0.625(8) 1 calc R U P A 1
H15B H 0.390665 0.460696 0.183268 0.038 Uiso 0.625(8) 1 calc R U P A 1
H15C H 0.374081 0.480004 0.161230 0.038 Uiso 0.375(8) 1 calc R U P A 2
H15D H 0.505587 0.420557 0.177137 0.038 Uiso 0.375(8) 1 calc R U P A 2
C6 C 0.3766(2) 0.3287(2) 0.53200(15) 0.0366(5) Uani 1 1 d . . . . .
H6 H 0.418243 0.378557 0.490917 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1508(2) 0.32715(19) 0.18100(17) 0.0409(5) Uani 1 1 d . . . . .
H13A H 0.085972 0.337534 0.227629 0.061 Uiso 1 1 calc R U . . .
H13B H 0.117705 0.282532 0.129599 0.061 Uiso 1 1 calc R U . . .
H13C H 0.178018 0.401347 0.158341 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2360(2) 0.17296(19) 0.55832(14) 0.0368(5) Uani 1 1 d . . . . .
H10 H 0.182063 0.115892 0.535368 0.044 Uiso 1 1 calc R U . . .
C4 C 0.27466(18) 0.23383(17) 0.39784(13) 0.0266(4) Uani 1 1 d . . . . .
C21 C 0.3221(3) 0.13017(18) -0.08475(15) 0.0430(6) Uani 1 1 d . . . . .
H21 H 0.301946 0.061443 -0.115409 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3954(2) 0.3382(2) 0.62666(16) 0.0458(6) Uani 1 1 d . . . . .
H7 H 0.450379 0.394153 0.650236 0.055 Uiso 1 1 calc R U . . .
C9 C 0.2549(3) 0.1840(2) 0.65229(15) 0.0486(6) Uani 1 1 d . . . . .
H9 H 0.213191 0.134743 0.693788 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3340(3) 0.2662(2) 0.68603(16) 0.0510(6) Uani 1 1 d . . . . .
H8 H 0.346244 0.273171 0.750629 0.061 Uiso 1 1 calc R U . . .
C12 C 0.5629(2) 0.1284(2) 0.1230(2) 0.0545(7) Uani 1 1 d . . . . .
H12A H 0.593071 0.187782 0.081396 0.082 Uiso 1 1 calc R U . . .
H12B H 0.517579 0.071195 0.087390 0.082 Uiso 1 1 calc R U . . .
H12C H 0.633489 0.092693 0.154103 0.082 Uiso 1 1 calc R U . . .
C16 C 0.4469(5) 0.5411(4) 0.0638(3) 0.0315(11) Uani 0.625(8) 1 d D U P A 1
H16A H 0.362013 0.571693 0.056048 0.038 Uiso 0.625(8) 1 calc R U P A 1
H16B H 0.499397 0.601633 0.090456 0.038 Uiso 0.625(8) 1 calc R U P A 1
C17 C 0.4982(5) 0.5072(3) -0.0297(2) 0.0323(11) Uani 0.625(8) 1 d D U P A 1
H17A H 0.499486 0.574026 -0.070921 0.039 Uiso 0.625(8) 1 calc R U P A 1
H17B H 0.584562 0.479765 -0.022572 0.039 Uiso 0.625(8) 1 calc R U P A 1
C17A C 0.4268(8) 0.5294(5) -0.0254(4) 0.0298(16) Uani 0.375(8) 1 d D U P A 2
H17C H 0.466621 0.584858 -0.067210 0.036 Uiso 0.375(8) 1 calc R U P A 2
H17D H 0.342000 0.556725 -0.011298 0.036 Uiso 0.375(8) 1 calc R U P A 2
C16A C 0.5010(9) 0.5201(8) 0.0628(6) 0.0358(18) Uani 0.375(8) 1 d D U P A 2
H16C H 0.585899 0.493583 0.048005 0.043 Uiso 0.375(8) 1 calc R U P A 2
H16D H 0.507937 0.596044 0.091346 0.043 Uiso 0.375(8) 1 calc R U P A 2


_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 C1 1.825(2) . ?
S1 C4 1.7475(19) . ?
O1 C3 1.205(2) . ?
N1 C3 1.403(2) . ?
N1 C4 1.295(3) . ?
C14 C2 1.516(2) . ?
C14 C19 1.346(3) . ?
C14 C15 1.512(3) . ?
C2 H2 1.0000 . ?
C2 C1 1.552(3) . ?
C2 C11 1.538(3) . ?
C19 C18 1.522(3) . ?
C19 C20 1.441(3) . ?
C5 C6 1.395(3) . ?
C5 C10 1.395(3) . ?
C5 C4 1.472(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 H18C 0.9900 . ?
C18 H18D 0.9900 . ?
C18 C17 1.511(4) . ?
C18 C17A 1.514(6) . ?
C3 C1 1.550(3) . ?
C1 C13 1.533(3) . ?
C20 C21 1.186(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.513(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 C16 1.524(5) . ?
C15 C16A 1.488(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C10 H10 0.9500 . ?
C10 C9 1.385(3) . ?
C21 H21 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.379(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.381(4) . ?
C8 H8 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.519(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C16A 1.513(10) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?

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
C4 S1 C1 91.25(9) . . ?
C4 N1 C3 111.58(17) . . ?
C19 C14 C2 120.89(16) . . ?
C19 C14 C15 120.75(17) . . ?
C15 C14 C2 118.27(15) . . ?
C14 C2 H2 105.9 . . ?
C14 C2 C1 113.83(15) . . ?
C14 C2 C11 112.23(16) . . ?
C1 C2 H2 105.9 . . ?
C11 C2 H2 105.9 . . ?
C11 C2 C1 112.41(16) . . ?
C14 C19 C18 123.42(17) . . ?
C14 C19 C20 121.42(17) . . ?
C20 C19 C18 115.10(16) . . ?
C6 C5 C4 121.31(18) . . ?
C10 C5 C6 119.58(19) . . ?
C10 C5 C4 119.10(19) . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C19 C18 H18C 109.3 . . ?
C19 C18 H18D 109.3 . . ?
H18A C18 H18B 107.7 . . ?
H18C C18 H18D 107.9 . . ?
C17 C18 C19 113.30(19) . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17A C18 C19 111.8(3) . . ?
C17A C18 H18C 109.3 . . ?
C17A C18 H18D 109.3 . . ?
O1 C3 N1 122.73(18) . . ?
O1 C3 C1 121.81(17) . . ?
N1 C3 C1 115.46(17) . . ?
C2 C1 S1 114.33(14) . . ?
C3 C1 S1 103.30(12) . . ?
C3 C1 C2 108.50(15) . . ?
C13 C1 S1 110.45(15) . . ?
C13 C1 C2 111.81(16) . . ?
C13 C1 C3 107.91(16) . . ?
C21 C20 C19 175.8(2) . . ?
C2 C11 H11A 109.0 . . ?
C2 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 C2 112.79(19) . . ?
C12 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C14 C15 H15C 108.7 . . ?
C14 C15 H15D 108.7 . . ?
C14 C15 C16 114.2(2) . . ?
H15A C15 H15B 107.6 . . ?
H15C C15 H15D 107.6 . . ?
C16 C15 H15A 108.7 . . ?
C16 C15 H15B 108.7 . . ?
C16A C15 C14 114.4(4) . . ?
C16A C15 H15C 108.7 . . ?
C16A C15 H15D 108.7 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C1 C13 H13A 109.5 . . ?
C1 C13 H13B 109.5 . . ?
C1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C10 H10 120.1 . . ?
C9 C10 C5 119.8(2) . . ?
C9 C10 H10 120.1 . . ?
N1 C4 S1 118.36(14) . . ?
N1 C4 C5 122.23(18) . . ?
C5 C4 S1 119.41(15) . . ?
C20 C21 H21 180.0 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.7(2) . . ?
C8 C7 H7 120.1 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.4(2) . . ?
C8 C9 H9 119.8 . . ?
C7 C8 C9 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
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 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 C15 111.4(4) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C18 C17 C16 110.5(4) . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C18 C17A H17C 109.7 . . ?
C18 C17A H17D 109.7 . . ?
H17C C17A H17D 108.2 . . ?
C16A C17A C18 110.0(6) . . ?
C16A C17A H17C 109.7 . . ?
C16A C17A H17D 109.7 . . ?
C15 C16A C17A 112.1(6) . . ?
C15 C16A H16C 109.2 . . ?
C15 C16A H16D 109.2 . . ?
C17A C16A H16C 109.2 . . ?
C17A C16A H16D 109.2 . . ?
H16C C16A H16D 107.9 . . ?

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
O1 C3 C1 S1 -178.15(17) . . . . ?
O1 C3 C1 C2 -56.4(3) . . . . ?
O1 C3 C1 C13 64.9(3) . . . . ?
N1 C3 C1 S1 2.4(2) . . . . ?
N1 C3 C1 C2 124.06(18) . . . . ?
N1 C3 C1 C13 -114.62(19) . . . . ?
C14 C2 C1 S1 -79.77(18) . . . . ?
C14 C2 C1 C3 165.55(15) . . . . ?
C14 C2 C1 C13 46.7(2) . . . . ?
C14 C2 C11 C12 -62.4(2) . . . . ?
C14 C19 C18 C17 16.9(4) . . . . ?
C14 C19 C18 C17A -17.0(4) . . . . ?
C14 C15 C16 C17 -44.3(5) . . . . ?
C14 C15 C16A C17A 42.3(10) . . . . ?
C2 C14 C19 C18 -178.43(18) . . . . ?
C2 C14 C19 C20 -1.2(3) . . . . ?
C2 C14 C15 C16 -167.6(3) . . . . ?
C2 C14 C15 C16A 165.8(5) . . . . ?
C19 C14 C2 C1 -124.47(19) . . . . ?
C19 C14 C2 C11 106.4(2) . . . . ?
C19 C14 C15 C16 15.8(4) . . . . ?
C19 C14 C15 C16A -10.8(5) . . . . ?
C19 C18 C17 C16 -44.7(5) . . . . ?
C19 C18 C17A C16A 47.0(8) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C5 C10 C9 C8 -0.5(3) . . . . ?
C18 C17A C16A C15 -61.2(11) . . . . ?
C3 N1 C4 S1 1.2(2) . . . . ?
C3 N1 C4 C5 -179.33(17) . . . . ?
C1 S1 C4 N1 0.21(17) . . . . ?
C1 S1 C4 C5 -179.26(16) . . . . ?
C1 C2 C11 C12 167.77(18) . . . . ?
C20 C19 C18 C17 -160.5(3) . . . . ?
C20 C19 C18 C17A 165.6(4) . . . . ?
C11 C2 C1 S1 49.2(2) . . . . ?
C11 C2 C1 C3 -65.4(2) . . . . ?
C11 C2 C1 C13 175.68(17) . . . . ?
C15 C14 C2 C1 58.9(2) . . . . ?
C15 C14 C2 C11 -70.2(2) . . . . ?
C15 C14 C19 C18 -1.9(3) . . . . ?
C15 C14 C19 C20 175.33(18) . . . . ?
C15 C16 C17 C18 59.2(6) . . . . ?
C6 C5 C10 C9 0.6(3) . . . . ?
C6 C5 C4 S1 -14.6(3) . . . . ?
C6 C5 C4 N1 165.96(19) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C10 C5 C6 C7 -0.1(3) . . . . ?
C10 C5 C4 S1 165.48(16) . . . . ?
C10 C5 C4 N1 -14.0(3) . . . . ?
C10 C9 C8 C7 -0.1(4) . . . . ?
C4 S1 C1 C2 -119.04(14) . . . . ?
C4 S1 C1 C3 -1.35(13) . . . . ?
C4 S1 C1 C13 113.82(15) . . . . ?
C4 N1 C3 O1 178.1(2) . . . . ?
C4 N1 C3 C1 -2.4(2) . . . . ?
C4 C5 C6 C7 179.94(19) . . . . ?
C4 C5 C10 C9 -179.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
