# 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).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mo_lxx_1204_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2425797'
_audit_update_record             
;
2025-02-21 deposited with the CCDC.	2025-07-30 downloaded from the CCDC.
;
_audit_creation_date             2024-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H21 N O3 S'
_chemical_formula_sum            'C18 H21 N O3 S'
_chemical_formula_weight         331.42
_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.234(7)
_cell_length_b                   11.182(7)
_cell_length_c                   15.852(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1814(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5737
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.268
_cell_measurement_theta_min      2.220
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1440 before and 0.0928 after correction.
The Ratio of minimum to maximum transmission is 0.6683.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17479
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.975
_diffrn_reflns_theta_max         24.975
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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         0.744
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                2615
_reflns_number_total             3170
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.222
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details 
;
 Flack x determined using 932 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_coef       0.041(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3170
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0498
_refine_ls_restrained_S_all      1.163
_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)+(0.0602P)²+0.4472P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1362
_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. Restrained distances
 C9A-C17A
 1.55 with sigma of 0.01
 C9-C17
 1.55 with sigma of 0.01
 O1-C9A
 1.55 with sigma of 0.01
 O1-C8
 1.55 with sigma of 0.01
 O1-C9
 1.58 with sigma of 0.01
3. Rigid bond restraints
 C3, C2, C10, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C10, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C10 \\sim C1 \\sim C3: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C2 \\sim C1: within 1.7A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 1.7A
C10 \\sim C2: within 1.7A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 1.7A
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C17A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C17A) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C9A) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C3) \\sim
Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=1-FVAR(1)
 Sof(C9)=Sof(H9A)=Sof(H9B)=FVAR(1)
 Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C9A(H9AA,H9AB)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F)
;
_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 -0.13181(12) 0.36741(11) -0.29643(7) 0.0643(4) Uani 1 1 d . . . . .
O1 O -0.0712(4) -0.0739(3) -0.4999(3) 0.0933(13) Uani 1 1 d D . . . .
O2 O -0.1720(4) 0.2914(3) -0.22877(19) 0.0790(10) Uani 1 1 d . . . . .
O6 O -0.1835(4) 0.4853(3) -0.3038(2) 0.0813(10) Uani 1 1 d . . . . .
N1 N -0.1718(3) 0.2958(3) -0.3842(2) 0.0559(9) Uani 1 1 d . . . . .
C1 C 0.4590(6) 0.3899(7) -0.3022(4) 0.1043(14) Uani 1 1 d . U . . .
H1A H 0.495553 0.360037 -0.249056 0.156 Uiso 1 1 calc R U . . .
H1B H 0.486505 0.472967 -0.310797 0.156 Uiso 1 1 calc R U . . .
H1C H 0.490624 0.340558 -0.349021 0.156 Uiso 1 1 calc R U . . .
C2 C 0.3115(6) 0.3840(7) -0.2986(4) 0.0954(13) Uani 1 1 d . U . . .
C3 C 0.2463(6) 0.2828(6) -0.2730(4) 0.0920(17) Uani 1 1 d . U . . .
H3 H 0.295232 0.214948 -0.255480 0.110 Uiso 1 1 calc R U . . .
C4 C 0.1128(6) 0.2774(5) -0.2721(3) 0.0774(14) Uani 1 1 d . . . . .
H4 H 0.070260 0.205749 -0.255188 0.093 Uiso 1 1 calc R U . . .
C5 C 0.0390(4) 0.3761(4) -0.2958(3) 0.0613(10) Uani 1 1 d . . . . .
C6 C -0.1687(4) 0.1695(4) -0.3863(3) 0.0565(10) Uani 1 1 d . . . . .
H6 H -0.160446 0.129259 -0.333766 0.068 Uiso 1 1 calc R U . . .
C7 C -0.1760(4) 0.1031(4) -0.4539(3) 0.0596(11) Uani 1 1 d . . . . .
H7 H -0.179475 0.140622 -0.507576 0.071 Uiso 1 1 calc R U . . .
C8 C -0.1790(5) -0.0309(4) -0.4491(3) 0.0755(14) Uani 1 1 d D . . . .
H8A H -0.169153 -0.057708 -0.389917 0.091 Uiso 1 1 calc R U . . .
H8B H -0.262979 -0.061741 -0.471230 0.091 Uiso 1 1 calc R U . . .
C10 C 0.2387(7) 0.4826(6) -0.3219(3) 0.0925(16) Uani 1 1 d . U . . .
H10 H 0.282319 0.553812 -0.338492 0.111 Uiso 1 1 calc R U . . .
C11 C 0.1026(6) 0.4796(5) -0.3216(3) 0.0763(14) Uani 1 1 d . . . . .
H11 H 0.053779 0.547619 -0.338764 0.092 Uiso 1 1 calc R U . . .
C12 C -0.2718(4) 0.4205(4) -0.4929(3) 0.0631(11) Uani 1 1 d . . . . .
H12 H -0.351005 0.418703 -0.461657 0.076 Uiso 1 1 calc R U . . .
C13 C -0.2659(5) 0.4819(5) -0.5686(3) 0.0764(14) Uani 1 1 d . . . . .
H13 H -0.340565 0.522838 -0.589372 0.092 Uiso 1 1 calc R U . . .
C14 C -0.1519(5) 0.4833(5) -0.6130(3) 0.0747(13) Uani 1 1 d . . . . .
H14 H -0.147254 0.525975 -0.664678 0.090 Uiso 1 1 calc R U . . .
C15 C -0.0422(5) 0.4229(5) -0.5835(3) 0.0698(13) Uani 1 1 d . . . . .
H15 H 0.036348 0.423469 -0.615455 0.084 Uiso 1 1 calc R U . . .
C16 C -0.0477(4) 0.3619(4) -0.5075(3) 0.0565(10) Uani 1 1 d . . . . .
H16 H 0.026881 0.320812 -0.486636 0.068 Uiso 1 1 calc R U . . .
C36 C -0.1628(4) 0.3618(3) -0.4630(2) 0.0515(9) Uani 1 1 d . . . . .
C17 C 0.0274(18) -0.257(2) -0.5133(17) 0.147(9) Uani 0.49(2) 1 d D U P A 1
H17A H 0.033908 -0.227180 -0.571209 0.220 Uiso 0.49(2) 1 calc R U P A 1
H17B H 0.023236 -0.344670 -0.513975 0.220 Uiso 0.49(2) 1 calc R U P A 1
H17C H 0.104188 -0.231454 -0.481076 0.220 Uiso 0.49(2) 1 calc R U P A 1
C9 C -0.098(3) -0.2066(13) -0.471(2) 0.083(11) Uani 0.21(3) 1 d D U P A 1
H9A H -0.098142 -0.216171 -0.409263 0.100 Uiso 0.21(3) 1 calc R U P A 1
H9B H -0.179075 -0.239953 -0.495828 0.100 Uiso 0.21(3) 1 calc R U P A 1
C9A C -0.0666(11) -0.2009(7) -0.5134(9) 0.110(4) Uani 0.79(3) 1 d D U P A 2
H9AA H -0.151899 -0.230350 -0.534207 0.132 Uiso 0.79(3) 1 calc R U P A 2
H9AB H -0.045534 -0.242881 -0.460060 0.132 Uiso 0.79(3) 1 calc R U P A 2
C17A C 0.0400(14) -0.2231(15) -0.5789(11) 0.113(6) Uani 0.51(2) 1 d D U P A 2
H17D H 0.014340 -0.186791 -0.632718 0.169 Uiso 0.51(2) 1 calc R U P A 2
H17E H 0.051960 -0.309374 -0.586621 0.169 Uiso 0.51(2) 1 calc R U P A 2
H17F H 0.122159 -0.187361 -0.559598 0.169 Uiso 0.51(2) 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 O2 1.429(3) . ?
S1 O6 1.426(3) . ?
S1 N1 1.656(3) . ?
S1 C5 1.751(5) . ?
O1 C8 1.448(6) . ?
O1 C9 1.575(13) . ?
O1 C9A 1.437(8) . ?
N1 C6 1.414(5) . ?
N1 C36 1.454(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.512(8) . ?
C2 C3 1.375(9) . ?
C2 C10 1.381(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(7) . ?
C5 C11 1.389(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.306(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.500(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.394(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C12 C36 1.379(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C36 1.374(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C9 1.551(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C17A 1.527(12) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?

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
O2 S1 N1 105.78(19) . . ?
O2 S1 C5 108.4(2) . . ?
O6 S1 O2 120.3(2) . . ?
O6 S1 N1 106.7(2) . . ?
O6 S1 C5 108.6(2) . . ?
N1 S1 C5 106.16(19) . . ?
C8 O1 C9 91.2(9) . . ?
C9A O1 C8 115.9(6) . . ?
C6 N1 S1 119.8(3) . . ?
C6 N1 C36 119.0(3) . . ?
C36 N1 S1 117.4(3) . . ?
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 122.1(7) . . ?
C3 C2 C10 118.3(6) . . ?
C10 C2 C1 119.5(7) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(7) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.3(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 S1 120.0(4) . . ?
C11 C5 S1 120.8(4) . . ?
C11 C5 C4 119.2(5) . . ?
N1 C6 H6 117.0 . . ?
C7 C6 N1 125.9(4) . . ?
C7 C6 H6 117.0 . . ?
C6 C7 H7 119.1 . . ?
C6 C7 C8 121.9(4) . . ?
C8 C7 H7 119.1 . . ?
O1 C8 C7 106.7(4) . . ?
O1 C8 H8A 110.4 . . ?
O1 C8 H8B 110.4 . . ?
C7 C8 H8A 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C2 C10 H10 119.4 . . ?
C2 C10 C11 121.3(6) . . ?
C11 C10 H10 119.4 . . ?
C5 C11 C10 119.3(6) . . ?
C5 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 H12 120.0 . . ?
C36 C12 H12 120.0 . . ?
C36 C12 C13 119.9(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.6 . . ?
C36 C16 C15 118.8(4) . . ?
C36 C16 H16 120.6 . . ?
C12 C36 N1 119.1(4) . . ?
C16 C36 N1 119.8(4) . . ?
C16 C36 C12 121.1(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
O1 C9 H9A 112.8 . . ?
O1 C9 H9B 112.8 . . ?
C17 C9 O1 94.4(13) . . ?
C17 C9 H9A 112.8 . . ?
C17 C9 H9B 112.8 . . ?
H9A C9 H9B 110.3 . . ?
O1 C9A H9AA 110.4 . . ?
O1 C9A H9AB 110.4 . . ?
O1 C9A C17A 106.6(10) . . ?
H9AA C9A H9AB 108.6 . . ?
C17A C9A H9AA 110.4 . . ?
C17A C9A H9AB 110.4 . . ?
C9A C17A H17D 109.5 . . ?
C9A C17A H17E 109.5 . . ?
C9A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?

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 C7 -167.7(4) . . . . ?
S1 N1 C36 C12 -92.6(4) . . . . ?
S1 N1 C36 C16 89.3(4) . . . . ?
S1 C5 C11 C10 -178.7(4) . . . . ?
O2 S1 N1 C6 -32.4(4) . . . . ?
O2 S1 N1 C36 169.5(3) . . . . ?
O2 S1 C5 C4 34.5(4) . . . . ?
O2 S1 C5 C11 -147.7(4) . . . . ?
O6 S1 N1 C6 -161.6(3) . . . . ?
O6 S1 N1 C36 40.3(4) . . . . ?
O6 S1 C5 C4 166.8(4) . . . . ?
O6 S1 C5 C11 -15.4(4) . . . . ?
N1 S1 C5 C4 -78.8(4) . . . . ?
N1 S1 C5 C11 99.0(4) . . . . ?
N1 C6 C7 C8 -176.6(4) . . . . ?
C1 C2 C3 C4 -178.2(5) . . . . ?
C1 C2 C10 C11 178.3(5) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C2 C10 C11 C5 1.2(8) . . . . ?
C3 C2 C10 C11 -1.4(9) . . . . ?
C3 C4 C5 S1 178.8(4) . . . . ?
C3 C4 C5 C11 0.9(7) . . . . ?
C4 C5 C11 C10 -0.9(7) . . . . ?
C5 S1 N1 C6 82.7(4) . . . . ?
C5 S1 N1 C36 -75.4(3) . . . . ?
C6 N1 C36 C12 109.1(5) . . . . ?
C6 N1 C36 C16 -69.0(5) . . . . ?
C6 C7 C8 O1 -123.5(5) . . . . ?
C8 O1 C9 C17 -172.2(16) . . . . ?
C8 O1 C9A C17A 171.2(8) . . . . ?
C10 C2 C3 C4 1.5(9) . . . . ?
C12 C13 C14 C15 0.6(8) . . . . ?
C13 C12 C36 N1 -178.8(4) . . . . ?
C13 C12 C36 C16 -0.8(7) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C14 C15 C16 C36 0.5(7) . . . . ?
C15 C16 C36 N1 178.4(4) . . . . ?
C15 C16 C36 C12 0.4(7) . . . . ?
C36 N1 C6 C7 -9.9(7) . . . . ?
C36 C12 C13 C14 0.3(8) . . . . ?
C9 O1 C8 C7 174.2(14) . . . . ?
C9A O1 C8 C7 -171.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
