# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_DBTDBFCZ
_audit_block_doi                 10.5517/ccdc.csd.cc2g1dxv
_database_code_depnum_ccdc_archive 'CCDC 2265477'
loop_
_audit_author_name
_audit_author_address
'Wenbin Huang'
;Harbin Institute of Technology, Shenzhen
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H21 N O S'
_chemical_formula_sum            'C36 H21 N O S'
_chemical_formula_weight         515.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
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'
O O 0.0492 0.0322 '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                   24.7977(11)
_cell_length_b                   3.9818(2)
_cell_length_c                   24.8783(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.267(4)
_cell_angle_gamma                90
_cell_volume                     2436.74(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2552
_cell_measurement_temperature    303.7(4)
_cell_measurement_theta_max      72.4620
_cell_measurement_theta_min      2.3510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0927
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            12504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.486
_diffrn_reflns_theta_min         2.370
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.7(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  50.00   0.50    1.94    --   43.30 -39.00 -37.00  168
  2  ω     44.00  69.00   0.50    1.94    --   43.30 -19.00 -60.00   50
  3  ω     83.00 131.00   0.50    7.75    --  108.63 -39.00 -37.00   96
  4  ω     81.00 106.00   0.50    7.75    --  108.63 -94.00  30.00   50
  5  ω     31.00 128.00   0.50    7.75    --  108.63 -30.00 120.00  194
  6  ω     85.00 178.00   0.50    7.75    --  108.63  30.00  60.00  186
  7  ω    105.00 178.00   0.50    7.75    --  108.63  39.00 116.00  146
  8  ω     27.00 120.00   0.50    1.94    --   43.30  39.00 116.00  186
  9  ω     22.00  94.00   0.50    1.94    --   43.30-125.00-120.00  144
 10  ω     70.00  97.00   0.50    7.75    --  108.63-125.00-180.00   54
 11  ω     36.00  67.00   0.50    7.75    --  108.63-125.00-180.00   62
 12  ω    -29.00  -4.00   0.50    1.94    --   43.30 -19.00 -60.00   50
 13  ω    -71.00 -46.00   0.50    1.94    --  -43.30 -39.00 -37.00   50
 14  ω    -74.00 -28.00   0.50    7.75    -- -102.00 125.00 -60.00   92
 15  ω   -122.00 -61.00   0.50    7.75    -- -102.00  39.00 116.00  122
 16  ω   -152.00-127.00   0.50    7.75    -- -102.00 -39.00 -37.00   50
 17  ω   -112.00 -31.00   0.50    7.75    -- -102.00 125.00-120.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030051000
_diffrn_orient_matrix_UB_12      -0.1477181000
_diffrn_orient_matrix_UB_13      -0.0575066000
_diffrn_orient_matrix_UB_21      -0.0581862000
_diffrn_orient_matrix_UB_22      -0.1248394000
_diffrn_orient_matrix_UB_23      0.0039583000
_diffrn_orient_matrix_UB_31      -0.0229998000
_diffrn_orient_matrix_UB_32      0.3350187000
_diffrn_orient_matrix_UB_33      -0.0239551000
_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                2597
_reflns_number_total             4824
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4824
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      0.923
_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)+(0.0702P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1524
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C18(H18), C20(H20), C21(H21), C22(H22), C26(H26), C27(H27), C28(H28),
  C32(H32), C33(H33), C34(H34), C35(H35)
;
_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 0.27172(3) 0.7116(2) 0.51503(3) 0.0564(2) Uani 1 1 d . . . . .
O1 O 0.42071(7) 0.7077(6) 0.39056(7) 0.0487(5) Uani 1 1 d . . . . .
N1 N 0.46434(10) 0.4523(7) 0.18254(9) 0.0508(7) Uani 1 1 d . . . . .
C1 C 0.42884(12) 0.3165(9) 0.13908(11) 0.0495(7) Uani 1 1 d . . . . .
C2 C 0.37449(13) 0.2275(9) 0.13651(12) 0.0562(8) Uani 1 1 d . . . . .
H2 H 0.355625 0.254092 0.166253 0.067 Uiso 1 1 calc R U . . .
C3 C 0.34942(15) 0.0981(10) 0.08830(13) 0.0680(10) Uani 1 1 d . . . . .
H3 H 0.312923 0.038080 0.085507 0.082 Uiso 1 1 calc R U . . .
C4 C 0.37729(17) 0.0554(11) 0.04399(14) 0.0742(11) Uani 1 1 d . . . . .
H4 H 0.359329 -0.033644 0.012079 0.089 Uiso 1 1 calc R U . . .
C5 C 0.43121(17) 0.1430(10) 0.04653(13) 0.0693(10) Uani 1 1 d . . . . .
H5 H 0.449863 0.113421 0.016712 0.083 Uiso 1 1 calc R U . . .
C6 C 0.45734(14) 0.2769(9) 0.09469(11) 0.0538(8) Uani 1 1 d . . . . .
C7 C 0.51202(13) 0.4009(9) 0.11034(12) 0.0549(8) Uani 1 1 d . . . . .
C8 C 0.55740(16) 0.4334(10) 0.08317(14) 0.0677(10) Uani 1 1 d . . . . .
H8 H 0.556287 0.359434 0.047590 0.081 Uiso 1 1 calc R U . . .
C9 C 0.60405(16) 0.5763(11) 0.10951(16) 0.0738(11) Uani 1 1 d . . . . .
H9 H 0.634289 0.603282 0.091308 0.089 Uiso 1 1 calc R U . . .
C10 C 0.60620(14) 0.6796(11) 0.16270(16) 0.0719(10) Uani 1 1 d . . . . .
H10 H 0.638265 0.771928 0.179939 0.086 Uiso 1 1 calc R U . . .
C11 C 0.56186(13) 0.6495(10) 0.19106(13) 0.0599(9) Uani 1 1 d . . . . .
H11 H 0.563463 0.723104 0.226707 0.072 Uiso 1 1 calc R U . . .
C12 C 0.51467(12) 0.5047(9) 0.16429(12) 0.0518(8) Uani 1 1 d . . . . .
C13 C 0.45221(12) 0.5064(9) 0.23588(11) 0.0476(7) Uani 1 1 d . . . . .
C14 C 0.49008(12) 0.3994(9) 0.27960(11) 0.0506(8) Uani 1 1 d . . . . .
H14 H 0.521169 0.285426 0.272584 0.061 Uiso 1 1 calc R U . . .
C15 C 0.48198(12) 0.4602(9) 0.33252(11) 0.0498(8) Uani 1 1 d . . . . .
H15 H 0.507284 0.394072 0.361399 0.060 Uiso 1 1 calc R U . . .
C16 C 0.43499(11) 0.6224(8) 0.34066(10) 0.0448(7) Uani 1 1 d . . . . .
C17 C 0.39488(11) 0.7164(8) 0.29847(11) 0.0445(7) Uani 1 1 d . . . . .
C18 C 0.40438(11) 0.6635(8) 0.24541(11) 0.0462(7) Uani 1 1 d . . . . .
H18 H 0.379120 0.732182 0.216674 0.055 Uiso 1 1 calc R U . . .
C19 C 0.35186(11) 0.8634(8) 0.32476(11) 0.0464(7) Uani 1 1 d . . . . .
C20 C 0.30010(12) 0.9949(9) 0.30770(12) 0.0517(8) Uani 1 1 d . . . . .
H20 H 0.286876 1.006655 0.271062 0.062 Uiso 1 1 calc R U . . .
C21 C 0.26947(13) 1.1058(9) 0.34621(12) 0.0554(8) Uani 1 1 d . . . . .
H21 H 0.234719 1.188524 0.335403 0.066 Uiso 1 1 calc R U . . .
C22 C 0.28918(12) 1.0977(9) 0.40141(12) 0.0533(8) Uani 1 1 d . . . . .
H22 H 0.267157 1.175832 0.426328 0.064 Uiso 1 1 calc R U . . .
C23 C 0.34080(12) 0.9762(9) 0.42019(11) 0.0473(7) Uani 1 1 d . . . . .
C24 C 0.36984(11) 0.8572(8) 0.38043(11) 0.0449(7) Uani 1 1 d . . . . .
C25 C 0.36462(12) 0.9923(8) 0.47847(11) 0.0465(7) Uani 1 1 d . . . . .
C26 C 0.41682(12) 1.1219(9) 0.49144(12) 0.0539(8) Uani 1 1 d . . . . .
H26 H 0.436308 1.191561 0.463870 0.065 Uiso 1 1 calc R U . . .
C27 C 0.44026(13) 1.1484(10) 0.54543(12) 0.0590(9) Uani 1 1 d . . . . .
H27 H 0.474993 1.237863 0.553374 0.071 Uiso 1 1 calc R U . . .
C28 C 0.41264(13) 1.0441(9) 0.58674(12) 0.0563(9) Uani 1 1 d . . . . .
H28 H 0.428451 1.066132 0.622511 0.068 Uiso 1 1 calc R U . . .
C29 C 0.36070(13) 0.9045(8) 0.57524(11) 0.0502(8) Uani 1 1 d . . . . .
C30 C 0.33650(12) 0.8888(8) 0.52070(11) 0.0466(7) Uani 1 1 d . . . . .
C31 C 0.27730(14) 0.6410(9) 0.58467(12) 0.0567(8) Uani 1 1 d . . . . .
C32 C 0.23893(16) 0.4849(11) 0.61212(16) 0.0720(10) Uani 1 1 d . . . . .
H32 H 0.206367 0.408088 0.593532 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2499(2) 0.4459(12) 0.66721(17) 0.0863(13) Uani 1 1 d . . . . .
H33 H 0.224458 0.342306 0.686149 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2985(2) 0.5596(12) 0.69492(16) 0.0861(14) Uani 1 1 d . . . . .
H34 H 0.305342 0.530108 0.732240 0.103 Uiso 1 1 calc R U . . .
C35 C 0.33657(17) 0.7146(11) 0.66815(13) 0.0721(11) Uani 1 1 d . . . . .
H35 H 0.368982 0.789901 0.687236 0.087 Uiso 1 1 calc R U . . .
C36 C 0.32646(14) 0.7596(9) 0.61161(12) 0.0568(8) 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
S1 C30 1.744(3) . ?
S1 C31 1.743(3) . ?
O1 C16 1.376(3) . ?
O1 C24 1.389(3) . ?
N1 C1 1.413(4) . ?
N1 C12 1.397(4) . ?
N1 C13 1.414(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.393(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.376(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(4) . ?
C6 C7 1.449(5) . ?
C7 C8 1.390(5) . ?
C7 C12 1.398(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.396(4) . ?
C13 C14 1.410(4) . ?
C13 C18 1.388(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.386(4) . ?
C17 C19 1.444(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.401(4) . ?
C19 C24 1.400(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.369(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.399(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(4) . ?
C23 C24 1.379(4) . ?
C23 C25 1.496(4) . ?
C25 C26 1.393(4) . ?
C25 C30 1.395(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.399(5) . ?
C29 C30 1.414(4) . ?
C29 C36 1.437(5) . ?
C31 C32 1.387(5) . ?
C31 C36 1.397(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.372(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.369(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.409(4) . ?

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
C31 S1 C30 91.62(15) . . ?
C16 O1 C24 105.88(19) . . ?
C1 N1 C13 126.2(2) . . ?
C12 N1 C1 107.7(2) . . ?
C12 N1 C13 126.0(2) . . ?
C2 C1 N1 129.8(3) . . ?
C2 C1 C6 121.5(3) . . ?
C6 C1 N1 108.7(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C6 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 C7 107.4(3) . . ?
C5 C6 C7 132.7(3) . . ?
C8 C7 C6 133.5(3) . . ?
C8 C7 C12 119.8(3) . . ?
C12 C7 C6 106.7(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 121.2 . . ?
C10 C11 C12 117.7(3) . . ?
C12 C11 H11 121.2 . . ?
N1 C12 C7 109.4(3) . . ?
C11 C12 N1 129.5(3) . . ?
C11 C12 C7 121.0(3) . . ?
C14 C13 N1 118.6(3) . . ?
C18 C13 N1 121.1(3) . . ?
C18 C13 C14 120.3(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 117.0(3) . . ?
C16 C15 H15 121.5 . . ?
O1 C16 C17 111.7(2) . . ?
C15 C16 O1 124.8(2) . . ?
C15 C16 C17 123.5(3) . . ?
C16 C17 C19 105.3(2) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C19 135.8(3) . . ?
C13 C18 H18 120.6 . . ?
C17 C18 C13 118.9(3) . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C17 135.7(3) . . ?
C24 C19 C17 106.2(2) . . ?
C24 C19 C20 118.1(3) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 H20 120.8 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C25 122.9(3) . . ?
C24 C23 C22 114.8(2) . . ?
C24 C23 C25 122.1(3) . . ?
O1 C24 C19 110.8(2) . . ?
C23 C24 O1 124.2(2) . . ?
C23 C24 C19 125.0(3) . . ?
C26 C25 C23 118.8(3) . . ?
C26 C25 C30 118.3(3) . . ?
C30 C25 C23 122.9(3) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 118.8(3) . . ?
C28 C29 C36 129.2(3) . . ?
C30 C29 C36 111.9(3) . . ?
C25 C30 S1 127.0(2) . . ?
C25 C30 C29 121.2(3) . . ?
C29 C30 S1 111.7(2) . . ?
C32 C31 S1 126.1(3) . . ?
C32 C31 C36 121.8(3) . . ?
C36 C31 S1 112.2(2) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(4) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.7 . . ?
C32 C33 C34 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(4) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C29 112.5(3) . . ?
C31 C36 C35 118.0(3) . . ?
C35 C36 C29 129.4(3) . . ?

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 C31 C32 C33 179.4(3) . . . . ?
S1 C31 C36 C29 -1.1(4) . . . . ?
S1 C31 C36 C35 -179.2(3) . . . . ?
O1 C16 C17 C18 176.7(3) . . . . ?
O1 C16 C17 C19 -1.6(3) . . . . ?
N1 C1 C2 C3 -179.8(3) . . . . ?
N1 C1 C6 C5 179.4(3) . . . . ?
N1 C1 C6 C7 -1.7(4) . . . . ?
N1 C13 C14 C15 176.6(3) . . . . ?
N1 C13 C18 C17 -178.8(3) . . . . ?
C1 N1 C12 C7 -0.7(4) . . . . ?
C1 N1 C12 C11 176.3(4) . . . . ?
C1 N1 C13 C14 132.9(3) . . . . ?
C1 N1 C13 C18 -47.6(5) . . . . ?
C1 C2 C3 C4 0.5(6) . . . . ?
C1 C6 C7 C8 -178.1(4) . . . . ?
C1 C6 C7 C12 1.2(4) . . . . ?
C2 C1 C6 C5 -0.4(5) . . . . ?
C2 C1 C6 C7 178.5(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C7 -178.1(4) . . . . ?
C5 C6 C7 C8 0.7(7) . . . . ?
C5 C6 C7 C12 180.0(4) . . . . ?
C6 C1 C2 C3 -0.1(5) . . . . ?
C6 C7 C8 C9 177.5(4) . . . . ?
C6 C7 C12 N1 -0.3(4) . . . . ?
C6 C7 C12 C11 -177.7(3) . . . . ?
C7 C8 C9 C10 1.4(6) . . . . ?
C8 C7 C12 N1 179.1(3) . . . . ?
C8 C7 C12 C11 1.8(5) . . . . ?
C8 C9 C10 C11 -1.1(6) . . . . ?
C9 C10 C11 C12 1.1(6) . . . . ?
C10 C11 C12 N1 -178.2(4) . . . . ?
C10 C11 C12 C7 -1.4(6) . . . . ?
C12 N1 C1 C2 -178.7(4) . . . . ?
C12 N1 C1 C6 1.5(4) . . . . ?
C12 N1 C13 C14 -43.0(5) . . . . ?
C12 N1 C13 C18 136.6(4) . . . . ?
C12 C7 C8 C9 -1.7(6) . . . . ?
C13 N1 C1 C2 4.8(6) . . . . ?
C13 N1 C1 C6 -174.9(3) . . . . ?
C13 N1 C12 C7 175.7(3) . . . . ?
C13 N1 C12 C11 -7.2(6) . . . . ?
C13 C14 C15 C16 1.4(5) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C14 C15 C16 O1 -179.0(3) . . . . ?
C14 C15 C16 C17 2.2(5) . . . . ?
C15 C16 C17 C18 -4.4(5) . . . . ?
C15 C16 C17 C19 177.3(3) . . . . ?
C16 O1 C24 C19 0.6(3) . . . . ?
C16 O1 C24 C23 179.3(3) . . . . ?
C16 C17 C18 C13 2.7(5) . . . . ?
C16 C17 C19 C20 -177.1(4) . . . . ?
C16 C17 C19 C24 1.9(4) . . . . ?
C17 C19 C20 C21 177.9(4) . . . . ?
C17 C19 C24 O1 -1.6(4) . . . . ?
C17 C19 C24 C23 179.7(3) . . . . ?
C18 C13 C14 C15 -2.9(5) . . . . ?
C18 C17 C19 C20 5.0(7) . . . . ?
C18 C17 C19 C24 -176.0(4) . . . . ?
C19 C17 C18 C13 -179.6(4) . . . . ?
C19 C20 C21 C22 1.6(5) . . . . ?
C20 C19 C24 O1 177.6(3) . . . . ?
C20 C19 C24 C23 -1.1(5) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.8(5) . . . . ?
C21 C22 C23 C25 174.5(3) . . . . ?
C22 C23 C24 O1 -176.1(3) . . . . ?
C22 C23 C24 C19 2.4(5) . . . . ?
C22 C23 C25 C26 -130.2(4) . . . . ?
C22 C23 C25 C30 48.6(5) . . . . ?
C23 C25 C26 C27 178.6(3) . . . . ?
C23 C25 C30 S1 2.6(5) . . . . ?
C23 C25 C30 C29 179.3(3) . . . . ?
C24 O1 C16 C15 -178.3(3) . . . . ?
C24 O1 C16 C17 0.7(3) . . . . ?
C24 C19 C20 C21 -1.0(5) . . . . ?
C24 C23 C25 C26 45.8(5) . . . . ?
C24 C23 C25 C30 -135.4(3) . . . . ?
C25 C23 C24 O1 7.5(5) . . . . ?
C25 C23 C24 C19 -173.9(3) . . . . ?
C25 C26 C27 C28 0.7(5) . . . . ?
C26 C25 C30 S1 -178.6(3) . . . . ?
C26 C25 C30 C29 -2.0(5) . . . . ?
C26 C27 C28 C29 1.0(5) . . . . ?
C27 C28 C29 C30 -3.1(5) . . . . ?
C27 C28 C29 C36 175.3(3) . . . . ?
C28 C29 C30 S1 -179.3(3) . . . . ?
C28 C29 C30 C25 3.6(5) . . . . ?
C28 C29 C36 C31 -179.1(3) . . . . ?
C28 C29 C36 C35 -1.3(6) . . . . ?
C30 S1 C31 C32 -177.7(3) . . . . ?
C30 S1 C31 C36 2.0(3) . . . . ?
C30 C25 C26 C27 -0.2(5) . . . . ?
C30 C29 C36 C31 -0.6(4) . . . . ?
C30 C29 C36 C35 177.2(4) . . . . ?
C31 S1 C30 C25 174.6(3) . . . . ?
C31 S1 C30 C29 -2.3(3) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C31 C36 C29 178.5(3) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C32 C33 C34 C35 0.3(7) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C34 C35 C36 C29 -178.0(4) . . . . ?
C34 C35 C36 C31 -0.3(6) . . . . ?
C36 C29 C30 S1 2.0(3) . . . . ?
C36 C29 C30 C25 -175.1(3) . . . . ?
C36 C31 C32 C33 -0.2(6) . . . . ?

_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 7.094
_oxdiff_exptl_absorpt_empirical_full_min 0.323
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_DBTDBTCZ
_audit_block_doi                 10.5517/ccdc.csd.cc2g1dyw
_database_code_depnum_ccdc_archive 'CCDC 2265478'
loop_
_audit_author_name
_audit_author_address
'Wenbin Huang'
;Harbin Institute of Technology, Shenzhen
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_audit_creation_date             2023-03-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H21 N S2'
_chemical_formula_sum            'C36 H21 N S2'
_chemical_formula_weight         531.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S N'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   19.1082(12)
_cell_length_b                   3.9400(2)
_cell_length_c                   32.2145(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2425.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.0970
_cell_measurement_theta_min      2.7580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.204
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42293
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            6853
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.318
_diffrn_reflns_theta_min         2.743
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      7.00  59.00   0.50    1.35    --   46.62 -67.00  21.00  104
  2  ω     63.00 105.00   0.50    5.39    --  107.00 -94.00  30.00   84
  3  ω     34.00  93.00   0.50    5.39    --  107.00-125.00  60.00  118
  4  ω    108.00 140.00   0.50    5.39    --  107.00  53.00 -14.00   64
  5  ω    146.00 174.00   0.50    5.39    --  107.00  53.00 -14.00   56
  6  ω     78.00 127.00   0.50    5.39    --  107.00 139.00  30.00   98
  7  ω   -107.00 -81.00   0.50    5.39    -- -102.00  67.00 155.00   52
  8  ω   -105.00 -30.00   0.50    5.39    -- -102.00  61.00 -90.00  150
  9  ω   -119.00 -31.00   0.50    1.35    --  -46.62 -53.00-159.00  176
 10  ω   -118.00 -79.00   0.50    1.35    --  -46.62-125.00-180.00   78
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0082239000
_diffrn_orient_matrix_UB_12      -0.0805930000
_diffrn_orient_matrix_UB_13      -0.0014666000
_diffrn_orient_matrix_UB_21      0.3025592000
_diffrn_orient_matrix_UB_22      -0.0001445000
_diffrn_orient_matrix_UB_23      0.0302995000
_diffrn_orient_matrix_UB_31      -0.2475590000
_diffrn_orient_matrix_UB_32      -0.0030757000
_diffrn_orient_matrix_UB_33      0.0369458000
_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         0.966
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.951
_reflns_number_gt                2916
_reflns_number_total             3482
_reflns_odcompleteness_completeness 99.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3482
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0792
_refine_ls_restrained_S_all      1.133
_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)+(0.1718P)²+5.0211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2408
_refine_ls_wR_factor_ref         0.2730
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.85(6)
 0.15(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C27(H27), C28(H28), C29(H29),
  C32(H32), C33(H33), C34(H34), C35(H35)
;
_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 -0.00803(12) -0.1294(6) -0.56328(8) 0.0319(6) Uani 1 1 d . . . . .
S2 S 0.27866(13) -0.0960(6) -0.59607(9) 0.0335(6) Uani 1 1 d . . . . .
N1 N -0.1240(4) -0.216(2) -0.3929(3) 0.0355(19) Uani 1 1 d . . . . .
C1 C -0.1920(5) -0.126(3) -0.3794(4) 0.032(2) Uani 1 1 d . . . . .
C2 C -0.2464(6) 0.016(3) -0.4018(4) 0.036(2) Uani 1 1 d . . . . .
H2 H -0.242079 0.058582 -0.430737 0.043 Uiso 1 1 calc R U . . .
C3 C -0.3081(5) 0.097(3) -0.3804(4) 0.037(2) Uani 1 1 d . . . . .
H3 H -0.346454 0.193849 -0.394955 0.044 Uiso 1 1 calc R U . . .
C4 C -0.3135(6) 0.036(3) -0.3385(4) 0.041(3) Uani 1 1 d . . . . .
H4 H -0.355295 0.097444 -0.324391 0.049 Uiso 1 1 calc R U . . .
C5 C -0.2590(6) -0.114(3) -0.3162(4) 0.040(3) Uani 1 1 d . . . . .
H5 H -0.264136 -0.161496 -0.287430 0.048 Uiso 1 1 calc R U . . .
C6 C -0.1977(6) -0.193(3) -0.3366(4) 0.034(2) Uani 1 1 d . . . . .
C7 C -0.1304(6) -0.330(3) -0.3237(3) 0.036(2) Uani 1 1 d . . . . .
C8 C -0.1062(6) -0.447(3) -0.2858(4) 0.037(2) Uani 1 1 d . . . . .
H8 H -0.135986 -0.447220 -0.262139 0.045 Uiso 1 1 calc R U . . .
C9 C -0.0377(6) -0.566(3) -0.2828(4) 0.042(3) Uani 1 1 d . . . . .
H9 H -0.020151 -0.646190 -0.256988 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0050(6) -0.565(3) -0.3182(4) 0.041(3) Uani 1 1 d . . . . .
H10 H 0.051410 -0.650137 -0.315988 0.050 Uiso 1 1 calc R U . . .
C11 C -0.0177(5) -0.448(3) -0.3555(4) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.012791 -0.440894 -0.378810 0.040 Uiso 1 1 calc R U . . .
C12 C -0.0873(6) -0.338(3) -0.3588(4) 0.035(2) Uani 1 1 d . . . . .
C13 C -0.0498(5) -0.171(3) -0.5147(3) 0.029(2) Uani 1 1 d . . . . .
C14 C -0.1140(6) -0.321(3) -0.5075(4) 0.036(2) Uani 1 1 d . . . . .
H14 H -0.140983 -0.411751 -0.529634 0.043 Uiso 1 1 calc R U . . .
C15 C -0.1376(6) -0.335(3) -0.4671(4) 0.037(2) Uani 1 1 d . . . . .
H15 H -0.180996 -0.443294 -0.461376 0.045 Uiso 1 1 calc R U . . .
C16 C -0.0991(5) -0.193(2) -0.4343(3) 0.031(2) Uani 1 1 d . . . . .
C17 C -0.0343(6) -0.044(3) -0.4420(4) 0.036(2) Uani 1 1 d . . . . .
H17 H -0.007522 0.048764 -0.419850 0.043 Uiso 1 1 calc R U . . .
C18 C -0.0094(5) -0.032(3) -0.4825(3) 0.030(2) Uani 1 1 d . . . . .
C19 C 0.0576(5) 0.110(2) -0.4979(4) 0.028(2) Uani 1 1 d . . . . .
C20 C 0.1088(5) 0.261(2) -0.4741(3) 0.030(2) Uani 1 1 d . . . . .
H20 H 0.102853 0.290664 -0.445045 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1693(5) 0.371(3) -0.4940(4) 0.034(2) Uani 1 1 d . . . . .
H21 H 0.205436 0.476501 -0.478426 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1774(5) 0.327(3) -0.5363(4) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.218916 0.408055 -0.549057 0.038 Uiso 1 1 calc R U . . .
C23 C 0.1271(5) 0.168(3) -0.5610(4) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.0637(5) 0.066(3) -0.5408(3) 0.030(2) Uani 1 1 d . . . . .
C25 C 0.2017(6) -0.003(3) -0.6225(4) 0.034(2) Uani 1 1 d . . . . .
C26 C 0.1362(5) 0.117(2) -0.6060(4) 0.034(2) Uani 1 1 d . . . . .
C27 C 0.0844(5) 0.181(3) -0.6345(4) 0.032(2) Uani 1 1 d . . . . .
H27 H 0.041609 0.274952 -0.624771 0.038 Uiso 1 1 calc R U . . .
C28 C 0.0911(5) 0.116(3) -0.6766(4) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.053088 0.163052 -0.694696 0.039 Uiso 1 1 calc R U . . .
C29 C 0.1515(5) -0.015(3) -0.6923(3) 0.032(2) Uani 1 1 d . . . . .
H29 H 0.155706 -0.061694 -0.721079 0.039 Uiso 1 1 calc R U . . .
C30 C 0.2062(4) -0.078(2) -0.6657(3) 0.027(2) Uani 1 1 d . . . . .
C31 C 0.2748(5) -0.225(2) -0.6757(4) 0.033(2) Uani 1 1 d . . . . .
C32 C 0.2995(6) -0.345(3) -0.7138(4) 0.037(2) Uani 1 1 d . . . . .
H32 H 0.270612 -0.328844 -0.737764 0.045 Uiso 1 1 calc R U . . .
C33 C 0.3652(6) -0.487(3) -0.7172(4) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.381448 -0.567872 -0.743198 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4081(6) -0.511(3) -0.6817(4) 0.037(2) Uani 1 1 d . . . . .
H34 H 0.452993 -0.613084 -0.683982 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3860(5) -0.389(3) -0.6438(4) 0.034(2) Uani 1 1 d . . . . .
H35 H 0.415695 -0.395799 -0.620212 0.041 Uiso 1 1 calc R U . . .
C36 C 0.3187(5) -0.254(2) -0.6412(4) 0.031(2) 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
S1 C13 1.765(10) . ?
S1 C24 1.731(10) . ?
S2 C25 1.738(12) . ?
S2 C36 1.756(11) . ?
N1 C1 1.415(13) . ?
N1 C12 1.387(14) . ?
N1 C16 1.421(13) . ?
C1 C2 1.385(15) . ?
C1 C6 1.409(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.402(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(15) . ?
C6 C7 1.454(16) . ?
C7 C8 1.384(16) . ?
C7 C12 1.401(16) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.403(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.361(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.403(15) . ?
C13 C14 1.382(15) . ?
C13 C18 1.402(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(15) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(16) . ?
C16 C17 1.393(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(14) . ?
C18 C19 1.481(14) . ?
C19 C20 1.379(14) . ?
C19 C24 1.398(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(15) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(15) . ?
C23 C24 1.434(14) . ?
C23 C26 1.474(15) . ?
C25 C26 1.441(16) . ?
C25 C30 1.425(15) . ?
C26 C27 1.372(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.387(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.361(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(14) . ?
C30 C31 1.467(13) . ?
C31 C32 1.399(16) . ?
C31 C36 1.398(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.408(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.380(16) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(14) . ?

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
C24 S1 C13 91.6(5) . . ?
C25 S2 C36 92.1(5) . . ?
C1 N1 C16 125.4(9) . . ?
C12 N1 C1 108.0(9) . . ?
C12 N1 C16 126.5(9) . . ?
C2 C1 N1 129.2(10) . . ?
C2 C1 C6 122.0(9) . . ?
C6 C1 N1 108.8(9) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.8(11) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(11) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.5(11) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.0(12) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 C7 106.4(9) . . ?
C5 C6 C1 119.2(11) . . ?
C5 C6 C7 134.3(12) . . ?
C8 C7 C6 132.1(11) . . ?
C8 C7 C12 120.6(11) . . ?
C12 C7 C6 107.2(10) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(11) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.3(11) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.3(11) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 H11 120.8 . . ?
C10 C11 C12 118.3(11) . . ?
C12 C11 H11 120.8 . . ?
N1 C12 C7 109.5(10) . . ?
N1 C12 C11 130.3(11) . . ?
C7 C12 C11 120.2(11) . . ?
C14 C13 S1 126.1(9) . . ?
C14 C13 C18 122.2(10) . . ?
C18 C13 S1 111.7(7) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(11) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.5(10) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 N1 120.4(9) . . ?
C17 C16 N1 119.5(9) . . ?
C17 C16 C15 120.1(10) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(10) . . ?
C18 C17 H17 120.5 . . ?
C13 C18 C19 112.1(9) . . ?
C17 C18 C13 119.5(10) . . ?
C17 C18 C19 128.4(10) . . ?
C20 C19 C18 126.2(10) . . ?
C20 C19 C24 122.9(9) . . ?
C24 C19 C18 110.9(9) . . ?
C19 C20 H20 121.0 . . ?
C19 C20 C21 117.9(10) . . ?
C21 C20 H20 121.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(10) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.9(10) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C24 116.6(10) . . ?
C22 C23 C26 122.9(9) . . ?
C24 C23 C26 120.4(9) . . ?
C19 C24 S1 113.7(8) . . ?
C19 C24 C23 119.0(9) . . ?
C23 C24 S1 127.2(9) . . ?
C26 C25 S2 128.6(9) . . ?
C30 C25 S2 112.6(8) . . ?
C30 C25 C26 118.7(10) . . ?
C25 C26 C23 120.7(9) . . ?
C27 C26 C23 123.2(9) . . ?
C27 C26 C25 116.2(10) . . ?
C26 C27 H27 118.2 . . ?
C26 C27 C28 123.6(9) . . ?
C28 C27 H27 118.2 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(10) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.9(10) . . ?
C30 C29 H29 120.6 . . ?
C25 C30 C31 110.4(9) . . ?
C29 C30 C25 121.6(9) . . ?
C29 C30 C31 127.9(10) . . ?
C32 C31 C30 128.8(10) . . ?
C36 C31 C30 113.2(10) . . ?
C36 C31 C32 117.9(10) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(11) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.7(10) . . ?
C34 C33 H33 120.2 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 121.0(10) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 H35 121.0 . . ?
C34 C35 C36 118.1(11) . . ?
C36 C35 H35 121.0 . . ?
C31 C36 S2 111.5(7) . . ?
C35 C36 S2 126.0(9) . . ?
C35 C36 C31 122.5(10) . . ?

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 C13 C14 C15 178.8(8) . . . . ?
S1 C13 C18 C17 -179.7(8) . . . . ?
S1 C13 C18 C19 -0.5(11) . . . . ?
S2 C25 C26 C23 -1.6(15) . . . . ?
S2 C25 C26 C27 177.8(8) . . . . ?
S2 C25 C30 C29 -178.4(8) . . . . ?
S2 C25 C30 C31 1.9(11) . . . . ?
N1 C1 C2 C3 -176.9(10) . . . . ?
N1 C1 C6 C5 177.8(9) . . . . ?
N1 C1 C6 C7 -0.1(11) . . . . ?
N1 C16 C17 C18 178.0(9) . . . . ?
C1 N1 C12 C7 0.4(12) . . . . ?
C1 N1 C12 C11 -177.7(11) . . . . ?
C1 N1 C16 C15 -50.7(15) . . . . ?
C1 N1 C16 C17 132.6(10) . . . . ?
C1 C2 C3 C4 0.3(16) . . . . ?
C1 C6 C7 C8 -178.2(11) . . . . ?
C1 C6 C7 C12 0.4(12) . . . . ?
C2 C1 C6 C5 -0.1(15) . . . . ?
C2 C1 C6 C7 -178.0(10) . . . . ?
C2 C3 C4 C5 -1.6(17) . . . . ?
C3 C4 C5 C6 2.0(16) . . . . ?
C4 C5 C6 C1 -1.2(15) . . . . ?
C4 C5 C6 C7 176.1(11) . . . . ?
C5 C6 C7 C8 4(2) . . . . ?
C5 C6 C7 C12 -177.1(11) . . . . ?
C6 C1 C2 C3 0.5(15) . . . . ?
C6 C7 C8 C9 179.9(11) . . . . ?
C6 C7 C12 N1 -0.4(12) . . . . ?
C6 C7 C12 C11 177.9(9) . . . . ?
C7 C8 C9 C10 -0.4(16) . . . . ?
C8 C7 C12 N1 178.3(10) . . . . ?
C8 C7 C12 C11 -3.4(16) . . . . ?
C8 C9 C10 C11 1.0(17) . . . . ?
C9 C10 C11 C12 -2.8(17) . . . . ?
C10 C11 C12 N1 -178.1(11) . . . . ?
C10 C11 C12 C7 3.9(16) . . . . ?
C12 N1 C1 C2 177.6(11) . . . . ?
C12 N1 C1 C6 -0.1(11) . . . . ?
C12 N1 C16 C15 127.5(11) . . . . ?
C12 N1 C16 C17 -49.2(15) . . . . ?
C12 C7 C8 C9 1.6(16) . . . . ?
C13 S1 C24 C19 -1.2(8) . . . . ?
C13 S1 C24 C23 175.9(9) . . . . ?
C13 C14 C15 C16 1.9(16) . . . . ?
C13 C18 C19 C20 -179.6(9) . . . . ?
C13 C18 C19 C24 -0.4(11) . . . . ?
C14 C13 C18 C17 -0.1(15) . . . . ?
C14 C13 C18 C19 179.1(9) . . . . ?
C14 C15 C16 N1 -178.9(9) . . . . ?
C14 C15 C16 C17 -2.2(16) . . . . ?
C15 C16 C17 C18 1.3(15) . . . . ?
C16 N1 C1 C2 -4.0(17) . . . . ?
C16 N1 C1 C6 178.4(9) . . . . ?
C16 N1 C12 C7 -178.1(9) . . . . ?
C16 N1 C12 C11 3.8(19) . . . . ?
C16 C17 C18 C13 -0.2(15) . . . . ?
C16 C17 C18 C19 -179.3(9) . . . . ?
C17 C18 C19 C20 -0.5(16) . . . . ?
C17 C18 C19 C24 178.7(10) . . . . ?
C18 C13 C14 C15 -0.7(15) . . . . ?
C18 C19 C20 C21 178.2(9) . . . . ?
C18 C19 C24 S1 1.2(10) . . . . ?
C18 C19 C24 C23 -176.3(8) . . . . ?
C19 C20 C21 C22 -0.1(15) . . . . ?
C20 C19 C24 S1 -179.6(7) . . . . ?
C20 C19 C24 C23 3.0(14) . . . . ?
C20 C21 C22 C23 -1.2(16) . . . . ?
C21 C22 C23 C24 3.2(15) . . . . ?
C21 C22 C23 C26 -179.0(9) . . . . ?
C22 C23 C24 S1 179.0(8) . . . . ?
C22 C23 C24 C19 -4.0(14) . . . . ?
C22 C23 C26 C25 44.2(15) . . . . ?
C22 C23 C26 C27 -135.1(11) . . . . ?
C23 C26 C27 C28 -176.4(10) . . . . ?
C24 S1 C13 C14 -178.6(10) . . . . ?
C24 S1 C13 C18 1.0(8) . . . . ?
C24 C19 C20 C21 -0.9(14) . . . . ?
C24 C23 C26 C25 -138.1(10) . . . . ?
C24 C23 C26 C27 42.6(14) . . . . ?
C25 S2 C36 C31 2.0(8) . . . . ?
C25 S2 C36 C35 -179.0(10) . . . . ?
C25 C26 C27 C28 4.2(15) . . . . ?
C25 C30 C31 C32 177.2(10) . . . . ?
C25 C30 C31 C36 -0.4(12) . . . . ?
C26 C23 C24 S1 1.2(14) . . . . ?
C26 C23 C24 C19 178.2(9) . . . . ?
C26 C25 C30 C29 4.8(15) . . . . ?
C26 C25 C30 C31 -174.9(9) . . . . ?
C26 C27 C28 C29 -0.8(16) . . . . ?
C27 C28 C29 C30 -0.8(16) . . . . ?
C28 C29 C30 C25 -1.3(15) . . . . ?
C28 C29 C30 C31 178.4(9) . . . . ?
C29 C30 C31 C32 -2.5(17) . . . . ?
C29 C30 C31 C36 179.9(10) . . . . ?
C30 C25 C26 C23 174.6(9) . . . . ?
C30 C25 C26 C27 -6.0(14) . . . . ?
C30 C31 C32 C33 -177.7(10) . . . . ?
C30 C31 C36 S2 -1.3(11) . . . . ?
C30 C31 C36 C35 179.7(9) . . . . ?
C31 C32 C33 C34 0.0(17) . . . . ?
C32 C31 C36 S2 -179.1(8) . . . . ?
C32 C31 C36 C35 1.8(15) . . . . ?
C32 C33 C34 C35 -1.3(17) . . . . ?
C33 C34 C35 C36 2.8(16) . . . . ?
C34 C35 C36 S2 178.0(8) . . . . ?
C34 C35 C36 C31 -3.1(15) . . . . ?
C36 S2 C25 C26 174.2(10) . . . . ?
C36 S2 C25 C30 -2.2(8) . . . . ?
C36 C31 C32 C33 -0.2(16) . . . . ?

_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 2.798
_oxdiff_exptl_absorpt_empirical_full_min 0.200
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.85(6)
2 0.15(6)

_exptl_crystal_preparation       Luminescent
