# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_14482_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2kgv41
_database_code_depnum_ccdc_archive 'CCDC 2367753'
loop_
_audit_author_name
_audit_author_address
'Peng Qian'
;Fuyang Normal University
China
;
_audit_update_record             
;
2024-07-03 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H18 N2 O S3'
_chemical_formula_sum            'C17 H18 N2 O S3'
_chemical_formula_weight         362.51
_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   15.7490(13)
_cell_length_b                   17.8448(12)
_cell_length_c                   25.1694(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7073.6(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1100
_cell_measurement_theta_min      2.7780
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.99a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27330
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.365
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0606
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     32.00  59.20   0.80    7.50    --   16.96-108.00 136.00   34
  2  ω    -13.00  13.40   0.80    7.50    --   16.96-108.00 136.00   33
  3  ω     39.00  90.20   0.80    7.50    --   16.96 178.00 120.00   64
  4  ω    -38.00   7.60   0.80    7.50    --  -17.43 -77.00 -30.00   57
  5  ω    -36.00   8.00   0.80    7.50    --  -17.43 -77.00  60.00   55
  6  ω    -45.00  -9.00   0.80    7.50    --  -17.43 108.00-127.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0077826000
_diffrn_orient_matrix_UB_12      0.0069971000
_diffrn_orient_matrix_UB_13      -0.0273154000
_diffrn_orient_matrix_UB_21      0.0405992000
_diffrn_orient_matrix_UB_22      0.0168857000
_diffrn_orient_matrix_UB_23      -0.0023718000
_diffrn_orient_matrix_UB_31      0.0178562000
_diffrn_orient_matrix_UB_32      -0.0352876000
_diffrn_orient_matrix_UB_33      -0.0065676000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4296
_reflns_number_total             6220
_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       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.99a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0493
_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)+(0.0407P)²+2.9626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1133
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29)
;
_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
C1 C 0.18362(19) 0.12060(16) 0.42726(11) 0.0304(7) Uani 1 1 d . . . . .
C2 C 0.1718(2) 0.11726(18) 0.37321(12) 0.0458(9) Uani 1 1 d . . . . .
H2 H 0.1575 0.1601 0.3541 0.055 Uiso 1 1 calc R U . . .
C3 C 0.1814(3) 0.04934(19) 0.34776(13) 0.0552(10) Uani 1 1 d . . . . .
H3 H 0.1739 0.0463 0.3112 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2023(2) -0.01421(18) 0.37628(14) 0.0499(9) Uani 1 1 d . . . . .
H4 H 0.2086 -0.0598 0.3589 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2136(2) -0.01017(18) 0.43004(14) 0.0489(9) Uani 1 1 d . . . . .
H5 H 0.2270 -0.0531 0.4492 0.059 Uiso 1 1 calc R U . . .
C6 C 0.2053(2) 0.05772(18) 0.45598(12) 0.0432(9) Uani 1 1 d . . . . .
H6 H 0.2142 0.0609 0.4924 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2803(2) 0.24735(16) 0.45569(11) 0.0331(7) Uani 1 1 d . . . . .
C8 C 0.3074(2) 0.27317(17) 0.40690(12) 0.0412(8) Uani 1 1 d . . . . .
H8 H 0.2709 0.2730 0.3778 0.049 Uiso 1 1 calc R U . . .
C9 C 0.3895(2) 0.29932(19) 0.40194(15) 0.0525(9) Uani 1 1 d . . . . .
H9 H 0.4089 0.3161 0.3691 0.063 Uiso 1 1 calc R U . . .
C10 C 0.4428(2) 0.3007(2) 0.44540(17) 0.0584(10) Uani 1 1 d . . . . .
H10 H 0.4979 0.3188 0.4420 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4144(3) 0.2753(2) 0.49373(16) 0.0614(11) Uani 1 1 d . . . . .
H11 H 0.4504 0.2766 0.5230 0.074 Uiso 1 1 calc R U . . .
C12 C 0.3329(2) 0.2479(2) 0.49951(13) 0.0479(9) Uani 1 1 d . . . . .
H12 H 0.3139 0.2302 0.5322 0.058 Uiso 1 1 calc R U . . .
C13 C 0.1001(2) 0.38613(17) 0.38291(11) 0.0351(8) Uani 1 1 d . . . . .
C14 C 0.0785(2) 0.51047(17) 0.34233(13) 0.0472(9) Uani 1 1 d . . . . .
H14A H 0.0305 0.4996 0.3194 0.057 Uiso 1 1 calc R U . . .
H14B H 0.1304 0.5076 0.3216 0.057 Uiso 1 1 calc R U . . .
C15 C 0.0693(3) 0.5866(2) 0.36803(16) 0.0788(14) Uani 1 1 d . . . . .
H15A H 0.1210 0.6154 0.3630 0.095 Uiso 1 1 calc R U . . .
H15B H 0.0228 0.6138 0.3516 0.095 Uiso 1 1 calc R U . . .
C16 C 0.0529(3) 0.5775(2) 0.42395(16) 0.0732(13) Uani 1 1 d . . . . .
H16A H -0.0031 0.5967 0.4325 0.088 Uiso 1 1 calc R U . . .
H16B H 0.0944 0.6054 0.4444 0.088 Uiso 1 1 calc R U . . .
C17 C 0.0580(2) 0.49567(17) 0.43774(12) 0.0458(9) Uani 1 1 d . . . . .
H17A H 0.1007 0.4869 0.4648 0.055 Uiso 1 1 calc R U . . .
H17B H 0.0037 0.4775 0.4506 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1864(2) 0.38192(17) 0.64325(12) 0.0357(8) Uani 1 1 d . . . . .
C19 C 0.1830(2) 0.31755(18) 0.61317(13) 0.0443(9) Uani 1 1 d . . . . .
H19 H 0.1864 0.3200 0.5763 0.053 Uiso 1 1 calc R U . . .
C20 C 0.1745(2) 0.24912(19) 0.63862(14) 0.0550(10) Uani 1 1 d . . . . .
H20 H 0.1713 0.2053 0.6188 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1708(3) 0.2459(2) 0.69265(15) 0.0619(11) Uani 1 1 d . . . . .
H21 H 0.1664 0.1997 0.7096 0.074 Uiso 1 1 calc R U . . .
C22 C 0.1737(3) 0.3105(2) 0.72211(15) 0.0787(15) Uani 1 1 d . . . . .
H22 H 0.1711 0.3079 0.7590 0.094 Uiso 1 1 calc R U . . .
C23 C 0.1805(3) 0.37927(19) 0.69769(13) 0.0639(12) Uani 1 1 d . . . . .
H23 H 0.1810 0.4231 0.7177 0.077 Uiso 1 1 calc R U . . .
C24 C 0.3051(2) 0.49848(18) 0.62418(13) 0.0413(8) Uani 1 1 d . . . . .
C25 C 0.3666(2) 0.4883(2) 0.58548(14) 0.0570(10) Uani 1 1 d . . . . .
H25 H 0.3529 0.4670 0.5529 0.068 Uiso 1 1 calc R U . . .
C26 C 0.4500(3) 0.5111(2) 0.59667(18) 0.0685(12) Uani 1 1 d . . . . .
H26 H 0.4924 0.5056 0.5712 0.082 Uiso 1 1 calc R U . . .
C27 C 0.4686(3) 0.5413(2) 0.6453(2) 0.0695(12) Uani 1 1 d . . . . .
H27 H 0.5240 0.5561 0.6526 0.083 Uiso 1 1 calc R U . . .
C28 C 0.4077(3) 0.5502(2) 0.68319(17) 0.0614(11) Uani 1 1 d . . . . .
H28 H 0.4220 0.5701 0.7162 0.074 Uiso 1 1 calc R U . . .
C29 C 0.3247(2) 0.52966(18) 0.67274(14) 0.0465(9) Uani 1 1 d . . . . .
H29 H 0.2827 0.5368 0.6982 0.056 Uiso 1 1 calc R U . . .
C30 C 0.1209(2) 0.64473(18) 0.69563(12) 0.0403(8) Uani 1 1 d . . . . .
C31 C 0.0847(2) 0.76387(18) 0.65010(13) 0.0478(9) Uani 1 1 d . . . . .
H31A H 0.0448 0.7399 0.6262 0.057 Uiso 1 1 calc R U . . .
H31B H 0.1367 0.7748 0.6310 0.057 Uiso 1 1 calc R U . . .
C32 C 0.0479(4) 0.8328(2) 0.67386(18) 0.0891(16) Uani 1 1 d . . . . .
H32A H 0.0703 0.8766 0.6558 0.107 Uiso 1 1 calc R U . . .
H32B H -0.0133 0.8325 0.6694 0.107 Uiso 1 1 calc R U . . .
C33 C 0.0681(4) 0.8363(2) 0.72833(18) 0.115(2) Uani 1 1 d . . . . .
H33A H 0.0209 0.8571 0.7482 0.138 Uiso 1 1 calc R U . . .
H33B H 0.1175 0.8679 0.7338 0.138 Uiso 1 1 calc R U . . .
C34 C 0.0862(3) 0.7580(2) 0.74658(14) 0.0682(12) Uani 1 1 d . . . . .
H34A H 0.1359 0.7566 0.7694 0.082 Uiso 1 1 calc R U . . .
H34B H 0.0382 0.7373 0.7657 0.082 Uiso 1 1 calc R U . . .
N1 N 0.10866(16) 0.24878(14) 0.42820(10) 0.0372(6) Uani 1 1 d . . . . .
N2 N 0.08135(17) 0.45854(14) 0.38773(9) 0.0374(6) Uani 1 1 d . . . . .
N3 N 0.13232(17) 0.51700(14) 0.64075(11) 0.0448(7) Uani 1 1 d . . . . .
N4 N 0.10144(18) 0.71684(14) 0.69706(10) 0.0417(7) Uani 1 1 d . . . . .
O1 O 0.16294(15) 0.19205(12) 0.51716(8) 0.0472(6) Uani 1 1 d . . . . .
O2 O 0.19252(16) 0.45866(13) 0.55396(8) 0.0536(7) Uani 1 1 d . . . . .
S1 S 0.17649(5) 0.20701(4) 0.46130(3) 0.0332(2) Uani 1 1 d . . . . .
S2 S 0.09519(6) 0.33992(5) 0.44584(3) 0.0403(2) Uani 1 1 d . . . . .
S3 S 0.12311(6) 0.34295(5) 0.32626(3) 0.0471(2) Uani 1 1 d . . . . .
S4 S 0.19853(5) 0.46953(5) 0.61082(3) 0.0381(2) Uani 1 1 d . . . . .
S5 S 0.13189(6) 0.61033(5) 0.62968(3) 0.0444(2) Uani 1 1 d . . . . .
S6 S 0.13217(8) 0.59136(6) 0.74934(4) 0.0645(3) Uani 1 1 d . . . . .


_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
C1 C2 1.374(4) . ?
C1 C6 1.378(4) . ?
C1 S1 1.768(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.382(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(4) . ?
C7 C12 1.379(4) . ?
C7 S1 1.793(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(5) . ?
C12 H12 0.9300 . ?
C13 N2 1.331(4) . ?
C13 S2 1.787(3) . ?
C13 S3 1.661(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.512(5) . ?
C14 N2 1.472(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.440(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.503(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 N2 1.469(4) . ?
C18 C19 1.377(4) . ?
C18 C23 1.374(4) . ?
C18 S4 1.774(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.362(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(5) . ?
C24 C29 1.378(4) . ?
C24 S4 1.788(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.404(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9300 . ?
C30 N4 1.323(4) . ?
C30 S5 1.778(3) . ?
C30 S6 1.663(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.486(5) . ?
C31 N4 1.473(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.409(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.498(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 N4 1.466(4) . ?
N1 S1 1.546(3) . ?
N1 S2 1.699(3) . ?
N3 S4 1.540(3) . ?
N3 S5 1.689(3) . ?
O1 S1 1.447(2) . ?
O2 S4 1.447(2) . ?

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
C2 C1 C6 121.2(3) . . ?
C2 C1 S1 120.6(2) . . ?
C6 C1 S1 118.2(2) . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.9(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.1(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.3(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 S1 119.1(2) . . ?
C12 C7 C8 121.7(3) . . ?
C12 C7 S1 119.1(2) . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.9(3) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.4(3) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
N2 C13 S2 111.0(2) . . ?
N2 C13 S3 125.2(2) . . ?
S3 C13 S2 123.80(19) . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N2 C14 H14A 111.0 . . ?
N2 C14 H14B 111.0 . . ?
N2 C14 C15 103.7(3) . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 C14 109.5(3) . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
C15 C16 C17 109.0(3) . . ?
H16A C16 H16B 108.3 . . ?
C17 C16 H16A 109.9 . . ?
C17 C16 H16B 109.9 . . ?
C16 C17 H17A 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
N2 C17 C16 104.7(3) . . ?
N2 C17 H17A 110.8 . . ?
N2 C17 H17B 110.8 . . ?
C19 C18 S4 119.1(2) . . ?
C23 C18 C19 121.1(3) . . ?
C23 C18 S4 119.8(2) . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.7(4) . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 118.8(3) . . ?
C18 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 S4 119.1(3) . . ?
C29 C24 C25 121.3(3) . . ?
C29 C24 S4 119.6(3) . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(4) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C24 C29 C28 119.2(4) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
N4 C30 S5 112.6(2) . . ?
N4 C30 S6 124.0(2) . . ?
S6 C30 S5 123.4(2) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
N4 C31 H31A 111.2 . . ?
N4 C31 H31B 111.2 . . ?
N4 C31 C32 102.6(3) . . ?
C31 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C33 C32 C31 109.9(4) . . ?
C33 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C32 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
C32 C33 C34 107.5(4) . . ?
H33A C33 H33B 108.5 . . ?
C34 C33 H33A 110.2 . . ?
C34 C33 H33B 110.2 . . ?
C33 C34 H34A 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
N4 C34 C33 103.7(3) . . ?
N4 C34 H34A 111.0 . . ?
N4 C34 H34B 111.0 . . ?
S1 N1 S2 114.00(15) . . ?
C13 N2 C14 123.2(2) . . ?
C13 N2 C17 124.9(2) . . ?
C17 N2 C14 111.9(2) . . ?
S4 N3 S5 117.67(17) . . ?
C30 N4 C31 125.0(3) . . ?
C30 N4 C34 123.2(3) . . ?
C34 N4 C31 111.6(3) . . ?
C1 S1 C7 104.72(14) . . ?
N1 S1 C1 101.72(14) . . ?
N1 S1 C7 113.22(14) . . ?
O1 S1 C1 108.63(13) . . ?
O1 S1 C7 106.58(14) . . ?
O1 S1 N1 120.70(14) . . ?
N1 S2 C13 101.80(13) . . ?
C18 S4 C24 105.61(15) . . ?
N3 S4 C18 100.76(15) . . ?
N3 S4 C24 112.62(15) . . ?
O2 S4 C18 109.27(14) . . ?
O2 S4 C24 106.63(15) . . ?
O2 S4 N3 120.87(15) . . ?
N3 S5 C30 100.76(14) . . ?

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
C1 C2 C3 C4 0.3(6) . . . . ?
C2 C1 C6 C5 -1.3(5) . . . . ?
C2 C1 S1 C7 -85.4(3) . . . . ?
C2 C1 S1 N1 32.7(3) . . . . ?
C2 C1 S1 O1 161.0(3) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 -0.8(6) . . . . ?
C4 C5 C6 C1 1.4(5) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C6 C1 S1 C7 91.5(3) . . . . ?
C6 C1 S1 N1 -150.4(3) . . . . ?
C6 C1 S1 O1 -22.1(3) . . . . ?
C7 C8 C9 C10 -1.1(5) . . . . ?
C8 C7 C12 C11 0.2(5) . . . . ?
C8 C7 S1 C1 70.4(3) . . . . ?
C8 C7 S1 N1 -39.5(3) . . . . ?
C8 C7 S1 O1 -174.6(2) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C7 -0.7(6) . . . . ?
C12 C7 C8 C9 0.7(5) . . . . ?
C12 C7 S1 C1 -105.9(3) . . . . ?
C12 C7 S1 N1 144.1(3) . . . . ?
C12 C7 S1 O1 9.1(3) . . . . ?
C14 C15 C16 C17 4.6(6) . . . . ?
C15 C14 N2 C13 -171.0(3) . . . . ?
C15 C14 N2 C17 11.1(4) . . . . ?
C15 C16 C17 N2 2.2(5) . . . . ?
C16 C17 N2 C13 173.7(3) . . . . ?
C16 C17 N2 C14 -8.6(4) . . . . ?
C18 C19 C20 C21 -1.0(6) . . . . ?
C19 C18 C23 C22 2.1(6) . . . . ?
C19 C18 S4 C24 -107.3(3) . . . . ?
C19 C18 S4 N3 135.4(3) . . . . ?
C19 C18 S4 O2 7.1(3) . . . . ?
C19 C20 C21 C22 1.4(7) . . . . ?
C20 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C18 -1.6(7) . . . . ?
C23 C18 C19 C20 -0.8(6) . . . . ?
C23 C18 S4 C24 72.8(3) . . . . ?
C23 C18 S4 N3 -44.6(3) . . . . ?
C23 C18 S4 O2 -172.8(3) . . . . ?
C24 C25 C26 C27 0.9(6) . . . . ?
C25 C24 C29 C28 -0.9(5) . . . . ?
C25 C24 S4 C18 100.5(3) . . . . ?
C25 C24 S4 N3 -150.5(3) . . . . ?
C25 C24 S4 O2 -15.7(3) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 C28 C29 C24 1.6(5) . . . . ?
C29 C24 C25 C26 -0.4(5) . . . . ?
C29 C24 S4 C18 -78.9(3) . . . . ?
C29 C24 S4 N3 30.1(3) . . . . ?
C29 C24 S4 O2 164.9(3) . . . . ?
C31 C32 C33 C34 -23.1(7) . . . . ?
C32 C31 N4 C30 167.7(4) . . . . ?
C32 C31 N4 C34 -7.0(4) . . . . ?
C32 C33 C34 N4 17.5(6) . . . . ?
C33 C34 N4 C30 179.2(4) . . . . ?
C33 C34 N4 C31 -6.0(5) . . . . ?
N2 C13 S2 N1 173.1(2) . . . . ?
N2 C14 C15 C16 -9.5(5) . . . . ?
N4 C30 S5 N3 -167.0(3) . . . . ?
N4 C31 C32 C33 18.5(5) . . . . ?
S1 C1 C2 C3 177.3(3) . . . . ?
S1 C1 C6 C5 -178.2(3) . . . . ?
S1 C7 C8 C9 -175.5(3) . . . . ?
S1 C7 C12 C11 176.4(3) . . . . ?
S1 N1 S2 C13 131.01(17) . . . . ?
S2 C13 N2 C14 -178.7(2) . . . . ?
S2 C13 N2 C17 -1.2(4) . . . . ?
S2 N1 S1 C1 -172.55(15) . . . . ?
S2 N1 S1 C7 -60.75(19) . . . . ?
S2 N1 S1 O1 67.3(2) . . . . ?
S3 C13 N2 C14 0.1(5) . . . . ?
S3 C13 N2 C17 177.6(3) . . . . ?
S3 C13 S2 N1 -5.7(2) . . . . ?
S4 C18 C19 C20 179.3(3) . . . . ?
S4 C18 C23 C22 -178.0(4) . . . . ?
S4 C24 C25 C26 -179.7(3) . . . . ?
S4 C24 C29 C28 178.4(3) . . . . ?
S4 N3 S5 C30 -135.98(19) . . . . ?
S5 C30 N4 C31 3.9(4) . . . . ?
S5 C30 N4 C34 178.0(3) . . . . ?
S5 N3 S4 C18 170.44(17) . . . . ?
S5 N3 S4 C24 58.4(2) . . . . ?
S5 N3 S4 O2 -69.2(2) . . . . ?
S6 C30 N4 C31 -175.1(3) . . . . ?
S6 C30 N4 C34 -0.9(5) . . . . ?
S6 C30 S5 N3 12.0(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.870
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
