# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_wxl-3
_database_code_depnum_ccdc_archive 'CCDC 2358829'
loop_
_audit_author_name
_audit_author_address
'Yan Jiang'
;Sichuan University of Science and Engineering
China
;
_audit_update_record             
;
2024-05-29 deposited with the CCDC.	2024-07-02 downloaded from the CCDC.
;
_audit_creation_date             2023-11-02
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N2 S'
_chemical_formula_sum            'C36 H26 N2 S'
_chemical_formula_weight         518.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.11660(10)
_cell_length_b                   13.15070(10)
_cell_length_c                   14.17090(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.7160(10)
_cell_angle_gamma                90
_cell_volume                     2600.35(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    100.00(16)
_cell_measurement_theta_max      74.0380
_cell_measurement_theta_min      3.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.327
_diffrn_reflns_theta_min         4.119
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  18.00   0.50    0.50    --    0.00 -82.00-120.00  102
  2  ω    -24.00  30.00   0.50    0.50    --    0.00 -82.00-180.00  108
  3  ω    -16.00  64.00   0.50    0.50    --    0.00  38.00   0.00  160
  4  ω    -45.00 -12.00   0.50    0.50    --    0.00 -77.00 -30.00   66
  5  ω      6.00 127.00   0.50    0.50    --   95.80 -82.00  90.00  242
  6  ω     80.00 170.00   0.50    0.50    --   95.80  45.00-150.00  180
  7  ω     21.00 114.00   0.50    0.50    --   95.80 -45.00 -60.00  186
  8  ω    139.00 185.00   0.50    0.50    --   95.80  45.00-180.00   92
  9  ω      8.00 109.00   0.50    0.50    --   95.80 -61.00  90.00  202
 10  ω     21.00 111.00   0.50    0.50    --   95.80 -61.00 -60.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0299614000
_diffrn_orient_matrix_UB_12      -0.0537537000
_diffrn_orient_matrix_UB_13      -0.0965234000
_diffrn_orient_matrix_UB_21      0.1001343000
_diffrn_orient_matrix_UB_22      0.0199603000
_diffrn_orient_matrix_UB_23      -0.0266756000
_diffrn_orient_matrix_UB_31      0.0354995000
_diffrn_orient_matrix_UB_32      -0.1021494000
_diffrn_orient_matrix_UB_33      0.0455263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4793
_reflns_number_total             5136
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0391
_refine_ls_restrained_S_all      1.038
_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)+(0.0466P)²+1.7750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C2(H2A), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
  C14(H14), C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C26(H26),
 C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36)
;
_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 0.51965(2) 0.60011(3) 0.12131(2) 0.01747(10) Uani 1 1 d . . . . .
N1 N 0.50883(9) 0.39046(9) 0.12022(9) 0.0187(3) Uani 1 1 d . . . . .
H1 H 0.504404 0.385221 0.057792 0.022 Uiso 1 1 calc R U . . .
N2 N 0.74548(9) 0.70081(9) 0.31215(8) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.785282 0.732570 0.280062 0.022 Uiso 1 1 calc R U . . .
C1 C 0.51880(10) 0.35197(11) 0.27687(10) 0.0180(3) Uani 1 1 d . . . . .
C2 C 0.52270(11) 0.28523(12) 0.35507(11) 0.0206(3) Uani 1 1 d . . . . .
H2A H 0.530487 0.310737 0.418497 0.025 Uiso 1 1 calc R U . . .
C3 C 0.51500(12) 0.18206(12) 0.33778(12) 0.0250(3) Uani 1 1 d . . . . .
H3 H 0.517919 0.136337 0.390051 0.030 Uiso 1 1 calc R U . . .
C4 C 0.50293(11) 0.14345(12) 0.24441(12) 0.0250(3) Uani 1 1 d . . . . .
H4 H 0.497671 0.072012 0.235079 0.030 Uiso 1 1 calc R U . . .
C5 C 0.49847(11) 0.20604(12) 0.16578(11) 0.0223(3) Uani 1 1 d . . . . .
H5 H 0.489508 0.179454 0.102725 0.027 Uiso 1 1 calc R U . . .
C6 C 0.50778(10) 0.31080(11) 0.18332(10) 0.0186(3) Uani 1 1 d . . . . .
C7 C 0.51803(10) 0.47986(11) 0.17186(10) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.52387(10) 0.46040(11) 0.26716(10) 0.0174(3) Uani 1 1 d . . . . .
C9 C 0.53196(10) 0.54215(11) 0.34190(10) 0.0171(3) Uani 1 1 d . . . . .
H9 H 0.538846 0.506352 0.404828 0.021 Uiso 1 1 calc R U . . .
C10 C 0.44035(11) 0.60736(11) 0.33585(10) 0.0188(3) Uani 1 1 d . . . . .
C11 C 0.35089(11) 0.56733(13) 0.29885(11) 0.0243(3) Uani 1 1 d . . . . .
H11 H 0.346733 0.500002 0.274280 0.029 Uiso 1 1 calc R U . . .
C12 C 0.26772(12) 0.62429(15) 0.29735(12) 0.0293(4) Uani 1 1 d . . . . .
H12 H 0.207414 0.595688 0.271992 0.035 Uiso 1 1 calc R U . . .
C13 C 0.27255(12) 0.72276(14) 0.33275(12) 0.0304(4) Uani 1 1 d . . . . .
H13 H 0.215760 0.761626 0.332318 0.037 Uiso 1 1 calc R U . . .
C14 C 0.36072(13) 0.76377(13) 0.36866(12) 0.0302(4) Uani 1 1 d . . . . .
H14 H 0.364506 0.831453 0.392361 0.036 Uiso 1 1 calc R U . . .
C15 C 0.44422(12) 0.70677(12) 0.37045(11) 0.0249(3) Uani 1 1 d . . . . .
H15 H 0.504357 0.735938 0.395492 0.030 Uiso 1 1 calc R U . . .
C16 C 0.66507(10) 0.64652(11) 0.27156(10) 0.0170(3) Uani 1 1 d . . . . .
C17 C 0.62122(10) 0.60624(11) 0.34374(10) 0.0164(3) Uani 1 1 d . . . . .
C18 C 0.67674(10) 0.63848(11) 0.43211(10) 0.0170(3) Uani 1 1 d . . . . .
C19 C 0.66686(11) 0.62251(12) 0.52779(10) 0.0201(3) Uani 1 1 d . . . . .
H19 H 0.615850 0.582202 0.544017 0.024 Uiso 1 1 calc R U . . .
C20 C 0.73270(12) 0.66645(12) 0.59837(11) 0.0232(3) Uani 1 1 d . . . . .
H20 H 0.726879 0.655726 0.663538 0.028 Uiso 1 1 calc R U . . .
C21 C 0.80776(11) 0.72647(12) 0.57507(11) 0.0225(3) Uani 1 1 d . . . . .
H21 H 0.851090 0.757038 0.624844 0.027 Uiso 1 1 calc R U . . .
C22 C 0.82024(10) 0.74227(11) 0.48136(10) 0.0189(3) Uani 1 1 d . . . . .
H22 H 0.871960 0.781935 0.465811 0.023 Uiso 1 1 calc R U . . .
C23 C 0.75349(11) 0.69741(11) 0.41009(10) 0.0178(3) Uani 1 1 d . . . . .
C24 C 0.64583(10) 0.64120(11) 0.16316(10) 0.0174(3) Uani 1 1 d . . . . .
C25 C 0.71332(10) 0.56735(11) 0.12250(10) 0.0176(3) Uani 1 1 d . . . . .
C26 C 0.77528(11) 0.50356(11) 0.18110(11) 0.0205(3) Uani 1 1 d . . . . .
H26 H 0.776269 0.505388 0.248257 0.025 Uiso 1 1 calc R U . . .
C27 C 0.83646(11) 0.43638(11) 0.14186(11) 0.0215(3) Uani 1 1 d . . . . .
H27 H 0.879402 0.394144 0.182556 0.026 Uiso 1 1 calc R U . . .
C28 C 0.83400(12) 0.43192(12) 0.04401(12) 0.0248(3) Uani 1 1 d . . . . .
H28 H 0.875095 0.386598 0.017223 0.030 Uiso 1 1 calc R U . . .
C29 C 0.77055(12) 0.49462(12) -0.01535(11) 0.0244(3) Uani 1 1 d . . . . .
H29 H 0.768095 0.491262 -0.082647 0.029 Uiso 1 1 calc R U . . .
C30 C 0.71201(11) 0.56078(12) 0.02330(11) 0.0215(3) Uani 1 1 d . . . . .
H30 H 0.669613 0.603136 -0.017830 0.026 Uiso 1 1 calc R U . . .
C31 C 0.64850(11) 0.74987(11) 0.12264(10) 0.0185(3) Uani 1 1 d . . . . .
C32 C 0.72670(11) 0.78539(12) 0.08310(11) 0.0224(3) Uani 1 1 d . . . . .
H32 H 0.779832 0.741807 0.080125 0.027 Uiso 1 1 calc R U . . .
C33 C 0.72781(12) 0.88411(12) 0.04788(11) 0.0257(3) Uani 1 1 d . . . . .
H33 H 0.782085 0.907467 0.021900 0.031 Uiso 1 1 calc R U . . .
C34 C 0.65077(12) 0.94863(12) 0.05028(11) 0.0254(3) Uani 1 1 d . . . . .
H34 H 0.651009 1.015219 0.024335 0.030 Uiso 1 1 calc R U . . .
C35 C 0.57331(12) 0.91479(12) 0.09103(11) 0.0251(3) Uani 1 1 d . . . . .
H35 H 0.520334 0.958744 0.093492 0.030 Uiso 1 1 calc R U . . .
C36 C 0.57238(11) 0.81697(12) 0.12840(11) 0.0220(3) Uani 1 1 d . . . . .
H36 H 0.519767 0.795493 0.158041 0.026 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 C7 1.7376(15) . ?
S1 C24 1.8699(15) . ?
N1 H1 0.8800 . ?
N1 C6 1.3789(19) . ?
N1 C7 1.3804(19) . ?
N2 H2 0.8800 . ?
N2 C16 1.3897(18) . ?
N2 C23 1.3759(18) . ?
C1 C2 1.408(2) . ?
C1 C6 1.419(2) . ?
C1 C8 1.435(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.380(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(2) . ?
C7 C8 1.365(2) . ?
C8 C9 1.501(2) . ?
C9 H9 1.0000 . ?
C9 C10 1.543(2) . ?
C9 C17 1.513(2) . ?
C10 C11 1.395(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.379(2) . ?
C16 C24 1.5206(19) . ?
C17 C18 1.4369(19) . ?
C18 C19 1.400(2) . ?
C18 C23 1.405(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.403(2) . ?
C24 C25 1.533(2) . ?
C24 C31 1.543(2) . ?
C25 C26 1.392(2) . ?
C25 C30 1.406(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.370(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(2) . ?
C31 C36 1.402(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(2) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(2) . ?
C36 H36 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
C7 S1 C24 101.75(7) . . ?
C6 N1 H1 125.9 . . ?
C6 N1 C7 108.22(12) . . ?
C7 N1 H1 125.9 . . ?
C16 N2 H2 125.1 . . ?
C23 N2 H2 125.1 . . ?
C23 N2 C16 109.75(12) . . ?
C2 C1 C6 118.91(14) . . ?
C2 C1 C8 134.26(14) . . ?
C6 C1 C8 106.83(12) . . ?
C1 C2 H2A 120.6 . . ?
C3 C2 C1 118.71(14) . . ?
C3 C2 H2A 120.6 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.20(15) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.01(15) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 121.6 . . ?
C4 C5 C6 116.85(14) . . ?
C6 C5 H5 121.6 . . ?
N1 C6 C1 107.80(13) . . ?
N1 C6 C5 129.89(14) . . ?
C5 C6 C1 122.31(14) . . ?
N1 C7 S1 124.23(11) . . ?
C8 C7 S1 125.17(12) . . ?
C8 C7 N1 110.59(13) . . ?
C1 C8 C9 130.05(13) . . ?
C7 C8 C1 106.54(13) . . ?
C7 C8 C9 123.40(13) . . ?
C8 C9 H9 106.2 . . ?
C8 C9 C10 112.66(12) . . ?
C8 C9 C17 112.66(12) . . ?
C10 C9 H9 106.2 . . ?
C17 C9 H9 106.2 . . ?
C17 C9 C10 112.34(12) . . ?
C11 C10 C9 120.96(13) . . ?
C15 C10 C9 120.91(14) . . ?
C15 C10 C11 118.09(14) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.12(16) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.16(16) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.35(15) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.61(16) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.65(16) . . ?
C14 C15 H15 119.7 . . ?
N2 C16 C24 116.83(12) . . ?
C17 C16 N2 108.70(12) . . ?
C17 C16 C24 134.44(13) . . ?
C16 C17 C9 131.87(13) . . ?
C16 C17 C18 106.63(13) . . ?
C18 C17 C9 121.48(12) . . ?
C19 C18 C17 132.74(14) . . ?
C19 C18 C23 119.43(13) . . ?
C23 C18 C17 107.83(12) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.86(14) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 120.94(14) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.51(14) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 121.3 . . ?
C21 C22 C23 117.34(14) . . ?
C23 C22 H22 121.3 . . ?
N2 C23 C18 107.08(12) . . ?
N2 C23 C22 131.01(14) . . ?
C22 C23 C18 121.90(13) . . ?
C16 C24 S1 110.45(10) . . ?
C16 C24 C25 112.51(12) . . ?
C16 C24 C31 108.83(11) . . ?
C25 C24 S1 108.31(10) . . ?
C25 C24 C31 113.29(12) . . ?
C31 C24 S1 103.03(9) . . ?
C26 C25 C24 121.85(13) . . ?
C26 C25 C30 118.12(14) . . ?
C30 C25 C24 120.01(13) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.68(14) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 119.93(14) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.59(14) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.22(14) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.3 . . ?
C29 C30 C25 121.43(14) . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C24 121.75(13) . . ?
C32 C31 C36 118.27(14) . . ?
C36 C31 C24 119.94(13) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.67(15) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.76(15) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.10(14) . . ?
C35 C34 H34 120.5 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.60(15) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.53(15) . . ?
C35 C36 H36 119.7 . . ?

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 C7 C8 C1 179.35(11) . . . . ?
S1 C7 C8 C9 0.4(2) . . . . ?
S1 C24 C25 C26 -114.27(13) . . . . ?
S1 C24 C25 C30 64.07(15) . . . . ?
S1 C24 C31 C32 -139.08(12) . . . . ?
S1 C24 C31 C36 43.37(15) . . . . ?
N1 C7 C8 C1 0.45(16) . . . . ?
N1 C7 C8 C9 -178.49(13) . . . . ?
N2 C16 C17 C9 179.41(14) . . . . ?
N2 C16 C17 C18 0.72(16) . . . . ?
N2 C16 C24 S1 -163.38(10) . . . . ?
N2 C16 C24 C25 75.46(16) . . . . ?
N2 C16 C24 C31 -50.95(16) . . . . ?
C1 C2 C3 C4 -0.4(2) . . . . ?
C1 C8 C9 C10 -111.25(17) . . . . ?
C1 C8 C9 C17 120.39(16) . . . . ?
C2 C1 C6 N1 -178.25(13) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
C2 C1 C8 C7 178.55(16) . . . . ?
C2 C1 C8 C9 -2.6(3) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 0.8(2) . . . . ?
C4 C5 C6 N1 178.04(15) . . . . ?
C4 C5 C6 C1 -1.6(2) . . . . ?
C6 N1 C7 S1 -178.38(11) . . . . ?
C6 N1 C7 C8 0.54(16) . . . . ?
C6 C1 C2 C3 -0.4(2) . . . . ?
C6 C1 C8 C7 -1.24(16) . . . . ?
C6 C1 C8 C9 177.61(14) . . . . ?
C7 S1 C24 C16 -61.74(11) . . . . ?
C7 S1 C24 C25 61.89(11) . . . . ?
C7 S1 C24 C31 -177.84(9) . . . . ?
C7 N1 C6 C1 -1.31(16) . . . . ?
C7 N1 C6 C5 178.99(15) . . . . ?
C7 C8 C9 C10 67.43(18) . . . . ?
C7 C8 C9 C17 -60.93(18) . . . . ?
C8 C1 C2 C3 179.80(16) . . . . ?
C8 C1 C6 N1 1.57(16) . . . . ?
C8 C1 C6 C5 -178.71(14) . . . . ?
C8 C9 C10 C11 27.61(18) . . . . ?
C8 C9 C10 C15 -154.79(14) . . . . ?
C8 C9 C17 C16 42.0(2) . . . . ?
C8 C9 C17 C18 -139.46(14) . . . . ?
C9 C10 C11 C12 177.00(14) . . . . ?
C9 C10 C15 C14 -177.13(14) . . . . ?
C9 C17 C18 C19 0.3(2) . . . . ?
C9 C17 C18 C23 -179.17(13) . . . . ?
C10 C9 C17 C16 -86.51(19) . . . . ?
C10 C9 C17 C18 92.01(16) . . . . ?
C10 C11 C12 C13 0.1(2) . . . . ?
C11 C10 C15 C14 0.5(2) . . . . ?
C11 C12 C13 C14 0.6(2) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C10 0.1(2) . . . . ?
C15 C10 C11 C12 -0.7(2) . . . . ?
C16 N2 C23 C18 0.66(16) . . . . ?
C16 N2 C23 C22 -178.04(15) . . . . ?
C16 C17 C18 C19 179.16(16) . . . . ?
C16 C17 C18 C23 -0.32(16) . . . . ?
C16 C24 C25 C26 8.11(19) . . . . ?
C16 C24 C25 C30 -173.56(13) . . . . ?
C16 C24 C31 C32 103.67(15) . . . . ?
C16 C24 C31 C36 -73.88(16) . . . . ?
C17 C9 C10 C11 156.14(13) . . . . ?
C17 C9 C10 C15 -26.26(18) . . . . ?
C17 C16 C24 S1 18.8(2) . . . . ?
C17 C16 C24 C25 -102.41(19) . . . . ?
C17 C16 C24 C31 131.18(17) . . . . ?
C17 C18 C19 C20 -178.68(15) . . . . ?
C17 C18 C23 N2 -0.20(16) . . . . ?
C17 C18 C23 C22 178.64(13) . . . . ?
C18 C19 C20 C21 0.4(2) . . . . ?
C19 C18 C23 N2 -179.77(13) . . . . ?
C19 C18 C23 C22 -0.9(2) . . . . ?
C19 C20 C21 C22 -1.4(2) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C21 C22 C23 N2 178.45(15) . . . . ?
C21 C22 C23 C18 -0.1(2) . . . . ?
C23 N2 C16 C17 -0.88(16) . . . . ?
C23 N2 C16 C24 -179.27(12) . . . . ?
C23 C18 C19 C20 0.8(2) . . . . ?
C24 S1 C7 N1 -112.38(13) . . . . ?
C24 S1 C7 C8 68.86(14) . . . . ?
C24 C16 C17 C9 -2.6(3) . . . . ?
C24 C16 C17 C18 178.71(15) . . . . ?
C24 C25 C26 C27 179.95(13) . . . . ?
C24 C25 C30 C29 -179.16(14) . . . . ?
C24 C31 C32 C33 -179.34(14) . . . . ?
C24 C31 C36 C35 -179.17(13) . . . . ?
C25 C24 C31 C32 -22.29(19) . . . . ?
C25 C24 C31 C36 160.16(13) . . . . ?
C25 C26 C27 C28 -1.3(2) . . . . ?
C26 C25 C30 C29 -0.8(2) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 0.7(2) . . . . ?
C28 C29 C30 C25 -0.4(2) . . . . ?
C30 C25 C26 C27 1.6(2) . . . . ?
C31 C24 C25 C26 132.09(14) . . . . ?
C31 C24 C25 C30 -49.58(18) . . . . ?
C31 C32 C33 C34 -0.8(2) . . . . ?
C32 C31 C36 C35 3.2(2) . . . . ?
C32 C33 C34 C35 2.0(2) . . . . ?
C33 C34 C35 C36 -0.5(2) . . . . ?
C34 C35 C36 C31 -2.1(2) . . . . ?
C36 C31 C32 C33 -1.8(2) . . . . ?

_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 1.462
_oxdiff_exptl_absorpt_empirical_full_min 0.728
