# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_tpaszn
_database_code_depnum_ccdc_archive 'CCDC 2048597'
loop_
_audit_author_name
_audit_author_address
'zhongwei man'
;Capital Normal University
China
;
_audit_update_record             
;
2020-12-07 deposited with the CCDC.	2021-05-10 downloaded from the CCDC.
;
_audit_creation_date             2020-09-17
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H25 N5 S'
_chemical_formula_sum            'C38 H25 N5 S'
_chemical_formula_weight         583.69
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9522(6)
_cell_length_b                   11.9366(9)
_cell_length_c                   13.9351(10)
_cell_angle_alpha                92.148(6)
_cell_angle_beta                 91.879(6)
_cell_angle_gamma                102.640(6)
_cell_volume                     1450.69(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3170
_cell_measurement_theta_min      2.3260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0412
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_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    -57.00  36.00   1.00    3.00    --   12.05 -57.00  60.00   93
  2  ω    -15.00  77.00   1.00    3.00    --   12.05  77.00 -30.00   92
  3  ω    -15.00  82.00   1.00    3.00    --   12.05  57.00-150.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0226924000
_diffrn_orient_matrix_UB_12      0.0542348000
_diffrn_orient_matrix_UB_13      -0.0206149000
_diffrn_orient_matrix_UB_21      -0.0331640000
_diffrn_orient_matrix_UB_22      0.0259051000
_diffrn_orient_matrix_UB_23      0.0380495000
_diffrn_orient_matrix_UB_31      0.0706424000
_diffrn_orient_matrix_UB_32      0.0101926000
_diffrn_orient_matrix_UB_33      0.0269509000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3917
_reflns_number_total             5119
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.042
_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)+(0.0546P)²+0.3337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1255
_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), C5(H5), C6(H6), C8(H8), C9(H9), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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
N1 N 1.02015(19) 0.85110(16) 0.71037(12) 0.0493(5) Uani 1 1 d . . . . .
N2 N 0.6734(2) 0.46283(15) 0.38013(13) 0.0500(5) Uani 1 1 d . . . . .
N3 N 0.5099(2) 0.40030(14) 0.23175(13) 0.0490(5) Uani 1 1 d . . . . .
N4 N 0.3718(3) 0.82283(18) 0.03624(16) 0.0710(6) Uani 1 1 d . . . . .
N5 N -0.3073(2) 0.2651(2) -0.41838(16) 0.0744(7) Uani 1 1 d . . . . .
C1 C 0.9388(2) 0.80334(18) 0.62339(15) 0.0433(5) Uani 1 1 d . . . . .
C2 C 0.9807(2) 0.71407(18) 0.57152(15) 0.0425(5) Uani 1 1 d . . . . .
H2 H 1.062955 0.684890 0.593729 0.051 Uiso 1 1 calc R U . . .
C3 C 0.9011(2) 0.66821(18) 0.48719(15) 0.0418(5) Uani 1 1 d . . . . .
H3 H 0.929166 0.607369 0.454151 0.050 Uiso 1 1 calc R U . . .
C4 C 0.7795(2) 0.71188(17) 0.45105(14) 0.0408(5) Uani 1 1 d . . . . .
C5 C 0.7365(3) 0.7994(2) 0.50476(17) 0.0574(6) Uani 1 1 d . . . . .
H5 H 0.653644 0.828374 0.483185 0.069 Uiso 1 1 calc R U . . .
C6 C 0.8149(3) 0.8441(2) 0.58968(17) 0.0586(6) Uani 1 1 d . . . . .
H6 H 0.783785 0.902274 0.624550 0.070 Uiso 1 1 calc R U . . .
C7 C 0.6969(2) 0.67049(17) 0.35827(14) 0.0401(5) Uani 1 1 d . . . . .
C8 C 0.6547(2) 0.74469(18) 0.29520(16) 0.0488(5) Uani 1 1 d . . . . .
H8 H 0.688218 0.823107 0.309480 0.059 Uiso 1 1 calc R U . . .
C9 C 0.5640(3) 0.70993(18) 0.21011(16) 0.0487(5) Uani 1 1 d . . . . .
H9 H 0.541148 0.766059 0.171171 0.058 Uiso 1 1 calc R U . . .
C10 C 0.5077(2) 0.59589(17) 0.18245(14) 0.0381(5) Uani 1 1 d . . . . .
C11 C 0.5533(2) 0.51559(16) 0.24475(14) 0.0376(5) Uani 1 1 d . . . . .
C12 C 0.6474(2) 0.55131(17) 0.33018(14) 0.0381(5) Uani 1 1 d . . . . .
C13 C 0.4042(2) 0.54981(18) 0.10079(15) 0.0424(5) Uani 1 1 d . . . . .
H13 H 0.385686 0.470324 0.091586 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3303(2) 0.60159(16) 0.03623(14) 0.0369(5) Uani 1 1 d . . . . .
C15 C 0.3544(2) 0.7253(2) 0.03840(15) 0.0460(5) Uani 1 1 d . . . . .
C16 C 0.2198(2) 0.54142(17) -0.04041(14) 0.0379(5) Uani 1 1 d . . . . .
C17 C 0.1581(2) 0.42393(18) -0.04149(16) 0.0489(6) Uani 1 1 d . . . . .
H17 H 0.186509 0.380609 0.007186 0.059 Uiso 1 1 calc R U . . .
C18 C 0.0554(3) 0.37086(18) -0.11360(16) 0.0504(6) Uani 1 1 d . . . . .
H18 H 0.016597 0.292027 -0.112423 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0077(2) 0.43035(17) -0.18783(14) 0.0401(5) Uani 1 1 d . . . . .
C20 C 0.0687(3) 0.54762(19) -0.18610(16) 0.0508(6) Uani 1 1 d . . . . .
H20 H 0.039258 0.591077 -0.234327 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1724(3) 0.60118(18) -0.11426(16) 0.0497(6) Uani 1 1 d . . . . .
H21 H 0.211502 0.679964 -0.115600 0.060 Uiso 1 1 calc R U . . .
C22 C -0.1032(2) 0.37352(19) -0.26592(15) 0.0450(5) Uani 1 1 d . . . . .
C23 C -0.1242(3) 0.2569(2) -0.29009(17) 0.0628(7) Uani 1 1 d . . . . .
H23 H -0.070691 0.211633 -0.255927 0.075 Uiso 1 1 calc R U . . .
C24 C -0.2252(3) 0.2087(3) -0.3654(2) 0.0762(8) Uani 1 1 d . . . . .
H24 H -0.236462 0.130499 -0.379909 0.091 Uiso 1 1 calc R U . . .
C25 C -0.1897(2) 0.4322(2) -0.32035(16) 0.0550(6) Uani 1 1 d . . . . .
H25 H -0.182147 0.510212 -0.307196 0.066 Uiso 1 1 calc R U . . .
C26 C -0.2874(3) 0.3760(3) -0.39412(18) 0.0689(8) Uani 1 1 d . . . . .
H26 H -0.343147 0.418917 -0.429234 0.083 Uiso 1 1 calc R U . . .
C27 C 0.9331(2) 0.87890(17) 0.78839(14) 0.0405(5) Uani 1 1 d . . . . .
C28 C 0.8155(2) 0.79547(19) 0.82106(17) 0.0490(5) Uani 1 1 d . . . . .
H28 H 0.793852 0.721920 0.792107 0.059 Uiso 1 1 calc R U . . .
C29 C 0.7302(2) 0.8207(2) 0.89637(17) 0.0508(6) Uani 1 1 d . . . . .
H29 H 0.650536 0.764469 0.917404 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7627(2) 0.9289(2) 0.94043(16) 0.0500(6) Uani 1 1 d . . . . .
H30 H 0.706339 0.945544 0.991848 0.060 Uiso 1 1 calc R U . . .
C31 C 0.8786(3) 1.0118(2) 0.90812(18) 0.0545(6) Uani 1 1 d . . . . .
H31 H 0.900257 1.085040 0.937643 0.065 Uiso 1 1 calc R U . . .
C32 C 0.9635(2) 0.98791(18) 0.83223(17) 0.0486(5) Uani 1 1 d . . . . .
H32 H 1.041292 1.045162 0.810491 0.058 Uiso 1 1 calc R U . . .
C33 C 1.1810(2) 0.88963(16) 0.71542(14) 0.0377(5) Uani 1 1 d . . . . .
C34 C 1.2643(2) 0.91548(18) 0.63325(16) 0.0481(5) Uani 1 1 d . . . . .
H34 H 1.214060 0.907294 0.573082 0.058 Uiso 1 1 calc R U . . .
C35 C 1.4222(3) 0.9534(2) 0.64147(18) 0.0563(6) Uani 1 1 d . . . . .
H35 H 1.477426 0.969203 0.586340 0.068 Uiso 1 1 calc R U . . .
C36 C 1.4985(3) 0.9680(2) 0.72983(18) 0.0561(6) Uani 1 1 d . . . . .
H36 H 1.604263 0.994664 0.734711 0.067 Uiso 1 1 calc R U . . .
C37 C 1.4165(2) 0.94287(18) 0.81081(17) 0.0480(5) Uani 1 1 d . . . . .
H37 H 1.467260 0.952705 0.870866 0.058 Uiso 1 1 calc R U . . .
C38 C 1.2603(2) 0.90331(17) 0.80399(15) 0.0408(5) Uani 1 1 d . . . . .
H38 H 1.206841 0.885394 0.859482 0.049 Uiso 1 1 calc R U . . .
S1 S 0.58538(8) 0.34698(5) 0.32107(5) 0.0615(2) Uani 1 1 d . . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.426(2) . ?
N1 C27 1.429(3) . ?
N1 C33 1.411(3) . ?
N2 C12 1.344(3) . ?
N2 S1 1.6142(18) . ?
N3 C11 1.349(2) . ?
N3 S1 1.6137(18) . ?
N4 C15 1.142(3) . ?
N5 C24 1.326(4) . ?
N5 C26 1.326(4) . ?
C1 C2 1.390(3) . ?
C1 C6 1.381(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(3) . ?
C4 C5 1.392(3) . ?
C4 C7 1.481(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.372(3) . ?
C7 C12 1.430(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.411(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 C11 1.431(3) . ?
C10 C13 1.455(3) . ?
C11 C12 1.431(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(3) . ?
C14 C15 1.444(3) . ?
C14 C16 1.482(3) . ?
C16 C17 1.390(3) . ?
C16 C21 1.381(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.384(3) . ?
C19 C20 1.386(3) . ?
C19 C22 1.486(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.390(3) . ?
C22 C25 1.380(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.384(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(3) . ?
C27 C32 1.384(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.380(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(3) . ?
C30 H30 0.9300 . ?
C30 C31 1.368(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.379(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(3) . ?
C33 C38 1.389(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.374(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.373(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.373(3) . ?
C38 H38 0.9300 . ?

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
C1 N1 C27 117.82(16) . . ?
C33 N1 C1 121.85(17) . . ?
C33 N1 C27 119.36(16) . . ?
C12 N2 S1 106.61(14) . . ?
C11 N3 S1 106.46(14) . . ?
C26 N5 C24 114.9(2) . . ?
C2 C1 N1 121.02(18) . . ?
C6 C1 N1 120.38(19) . . ?
C6 C1 C2 118.58(19) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.64(19) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.95(19) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 122.98(18) . . ?
C5 C4 C3 117.83(18) . . ?
C5 C4 C7 119.19(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C4 121.77(18) . . ?
C8 C7 C12 115.09(18) . . ?
C12 C7 C4 123.04(18) . . ?
C7 C8 H8 117.8 . . ?
C7 C8 C9 124.34(19) . . ?
C9 C8 H8 117.8 . . ?
C8 C9 H9 118.7 . . ?
C10 C9 C8 122.5(2) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 C11 114.89(18) . . ?
C9 C10 C13 127.45(19) . . ?
C11 C10 C13 117.61(17) . . ?
N3 C11 C10 124.60(18) . . ?
N3 C11 C12 113.04(17) . . ?
C10 C11 C12 122.34(18) . . ?
N2 C12 C7 126.07(18) . . ?
N2 C12 C11 113.12(17) . . ?
C7 C12 C11 120.70(18) . . ?
C10 C13 H13 114.2 . . ?
C14 C13 C10 131.54(19) . . ?
C14 C13 H13 114.2 . . ?
C13 C14 C15 120.44(18) . . ?
C13 C14 C16 125.17(18) . . ?
C15 C14 C16 114.39(17) . . ?
N4 C15 C14 177.2(2) . . ?
C17 C16 C14 122.39(18) . . ?
C21 C16 C14 120.76(18) . . ?
C21 C16 C17 116.84(18) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.88(19) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 118.8 . . ?
C17 C18 C19 122.5(2) . . ?
C19 C18 H18 118.8 . . ?
C18 C19 C20 116.44(19) . . ?
C18 C19 C22 122.74(19) . . ?
C20 C19 C22 120.82(19) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 122.0(2) . . ?
C16 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C23 C22 C19 121.6(2) . . ?
C25 C22 C19 122.9(2) . . ?
C25 C22 C23 115.5(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 H23 120.3 . . ?
N5 C24 C23 125.1(3) . . ?
N5 C24 H24 117.4 . . ?
C23 C24 H24 117.4 . . ?
C22 C25 H25 119.7 . . ?
C26 C25 C22 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
N5 C26 C25 124.5(3) . . ?
N5 C26 H26 117.8 . . ?
C25 C26 H26 117.8 . . ?
C28 C27 N1 119.57(18) . . ?
C32 C27 N1 121.45(19) . . ?
C32 C27 C28 118.98(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(2) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 H32 119.9 . . ?
C31 C32 C27 120.1(2) . . ?
C31 C32 H32 119.9 . . ?
C34 C33 N1 121.71(18) . . ?
C38 C33 N1 119.98(18) . . ?
C38 C33 C34 118.31(18) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(2) . . ?
C37 C36 H36 120.4 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(2) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 119.5 . . ?
C37 C38 C33 121.0(2) . . ?
C37 C38 H38 119.5 . . ?
N3 S1 N2 100.77(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 179.99(19) . . . . ?
N1 C1 C6 C5 179.1(2) . . . . ?
N1 C27 C28 C29 180.0(2) . . . . ?
N1 C27 C32 C31 -179.3(2) . . . . ?
N1 C33 C34 C35 179.8(2) . . . . ?
N1 C33 C38 C37 -178.69(19) . . . . ?
N3 C11 C12 N2 0.0(3) . . . . ?
N3 C11 C12 C7 -176.48(18) . . . . ?
C1 N1 C27 C28 54.6(3) . . . . ?
C1 N1 C27 C32 -125.3(2) . . . . ?
C1 N1 C33 C34 19.5(3) . . . . ?
C1 N1 C33 C38 -160.9(2) . . . . ?
C1 C2 C3 C4 1.4(3) . . . . ?
C2 C1 C6 C5 -1.8(4) . . . . ?
C2 C3 C4 C5 -2.9(3) . . . . ?
C2 C3 C4 C7 176.24(19) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C3 C4 C7 C8 -138.3(2) . . . . ?
C3 C4 C7 C12 45.5(3) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C7 C8 C9 -173.9(2) . . . . ?
C4 C7 C12 N2 -3.0(3) . . . . ?
C4 C7 C12 C11 173.00(18) . . . . ?
C5 C4 C7 C8 40.8(3) . . . . ?
C5 C4 C7 C12 -135.4(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C7 C4 C5 C6 -177.1(2) . . . . ?
C7 C8 C9 C10 0.3(4) . . . . ?
C8 C7 C12 N2 -179.5(2) . . . . ?
C8 C7 C12 C11 -3.5(3) . . . . ?
C8 C9 C10 C11 -2.2(3) . . . . ?
C8 C9 C10 C13 175.0(2) . . . . ?
C9 C10 C11 N3 179.2(2) . . . . ?
C9 C10 C11 C12 1.2(3) . . . . ?
C9 C10 C13 C14 -4.5(4) . . . . ?
C10 C11 C12 N2 178.15(18) . . . . ?
C10 C11 C12 C7 1.7(3) . . . . ?
C10 C13 C14 C15 3.3(3) . . . . ?
C10 C13 C14 C16 -176.0(2) . . . . ?
C11 N3 S1 N2 0.47(17) . . . . ?
C11 C10 C13 C14 172.6(2) . . . . ?
C12 N2 S1 N3 -0.48(16) . . . . ?
C12 C7 C8 C9 2.6(3) . . . . ?
C13 C10 C11 N3 1.7(3) . . . . ?
C13 C10 C11 C12 -176.26(18) . . . . ?
C13 C14 C16 C17 13.2(3) . . . . ?
C13 C14 C16 C21 -167.5(2) . . . . ?
C14 C16 C17 C18 179.8(2) . . . . ?
C14 C16 C21 C20 -179.5(2) . . . . ?
C15 C14 C16 C17 -166.2(2) . . . . ?
C15 C14 C16 C21 13.2(3) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C17 C18 C19 C22 -180.0(2) . . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C18 C19 C22 C23 -23.6(3) . . . . ?
C18 C19 C22 C25 157.7(2) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C19 C22 C23 C24 -178.0(2) . . . . ?
C19 C22 C25 C26 177.9(2) . . . . ?
C20 C19 C22 C23 156.6(2) . . . . ?
C20 C19 C22 C25 -22.2(3) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C22 C19 C20 C21 -179.6(2) . . . . ?
C22 C23 C24 N5 -0.2(4) . . . . ?
C22 C25 C26 N5 0.4(4) . . . . ?
C23 C22 C25 C26 -0.9(3) . . . . ?
C24 N5 C26 C25 0.3(4) . . . . ?
C25 C22 C23 C24 0.9(3) . . . . ?
C26 N5 C24 C23 -0.4(4) . . . . ?
C27 N1 C1 C2 -139.3(2) . . . . ?
C27 N1 C1 C6 39.7(3) . . . . ?
C27 N1 C33 C34 -149.0(2) . . . . ?
C27 N1 C33 C38 30.6(3) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C27 C32 C31 0.8(3) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C27 -0.6(3) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C33 N1 C1 C2 52.0(3) . . . . ?
C33 N1 C1 C6 -128.9(2) . . . . ?
C33 N1 C27 C28 -136.5(2) . . . . ?
C33 N1 C27 C32 43.6(3) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C34 C35 C36 C37 1.0(4) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C36 C37 C38 C33 -1.1(3) . . . . ?
C38 C33 C34 C35 0.2(3) . . . . ?
S1 N2 C12 C7 176.58(17) . . . . ?
S1 N2 C12 C11 0.3(2) . . . . ?
S1 N3 C11 C10 -178.43(16) . . . . ?
S1 N3 C11 C12 -0.3(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.737
_oxdiff_exptl_absorpt_empirical_full_min 0.392
