# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mo_20191112wxx_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2021742'
loop_
_audit_author_name
_audit_author_address
'Qing Yan'
;Lingnan Normal University
China
;
_audit_update_record             
;
2020-08-06 deposited with the CCDC.	2022-04-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        DTE-PI
_chemical_formula_moiety         'C45 H38 Cl N3 S2'
_chemical_formula_sum            'C45 H38 Cl N3 S2'
_chemical_formula_weight         720.35
_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'
Cl Cl 0.1484 0.1585 '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                   12.3552(16)
_cell_length_b                   12.6875(16)
_cell_length_c                   14.5673(18)
_cell_angle_alpha                102.375(4)
_cell_angle_beta                 115.070(4)
_cell_angle_gamma                100.058(5)
_cell_volume                     1927.3(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7052
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0908 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.9457.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.286
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48015
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.910
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5361
_reflns_number_total             6766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+1.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C15(H15),
 C20(H20), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C32(H32),
  C44(H44)
3.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1 Cl 0.32006(12) -0.33155(12) 1.01218(10) 0.1226(4) Uani 1 1 d . . . . .
S1 S 0.32730(9) -0.11550(9) 0.96317(7) 0.0873(3) Uani 1 1 d . . . . .
S2 S 0.59090(6) 0.03354(5) 0.74266(5) 0.05199(19) Uani 1 1 d . . . . .
N3 N 0.72647(18) 0.55127(15) 0.60449(15) 0.0445(4) Uani 1 1 d . . . . .
N2 N 0.60608(18) 0.44408(16) 0.43223(15) 0.0473(5) Uani 1 1 d . . . . .
N1 N 0.6609(2) 0.35057(18) 0.66112(16) 0.0580(6) Uani 1 1 d . . . . .
C5 C 0.8913(2) 0.6723(2) 0.9420(2) 0.0583(6) Uani 1 1 d . . . . .
C6 C 0.7666(3) 0.6614(3) 0.8763(2) 0.0623(7) Uani 1 1 d . . . . .
H6 H 0.7184 0.6824 0.9076 0.075 Uiso 1 1 calc R . . . .
C7 C 0.9585(2) 0.6384(2) 0.8911(2) 0.0625(7) Uani 1 1 d . . . . .
H7 H 1.0424 0.6445 0.9325 0.075 Uiso 1 1 calc R . . . .
C8 C 0.7119(2) 0.6205(2) 0.7662(2) 0.0538(6) Uani 1 1 d . . . . .
H8 H 0.6285 0.6151 0.7241 0.065 Uiso 1 1 calc R . . . .
C9 C 0.9049(2) 0.5961(2) 0.7815(2) 0.0560(6) Uani 1 1 d . . . . .
H9 H 0.9517 0.5731 0.7495 0.067 Uiso 1 1 calc R . . . .
C10 C 0.7814(2) 0.58800(19) 0.71949(18) 0.0442(5) Uani 1 1 d . . . . .
C11 C 0.9486(3) 0.9177(3) 0.6991(3) 0.0844(10) Uani 1 1 d . . . . .
H11 H 0.9954 0.9661 0.7694 0.101 Uiso 1 1 calc R . . . .
C12 C 0.8840(3) 0.8079(2) 0.6778(2) 0.0677(7) Uani 1 1 d . . . . .
H12 H 0.8877 0.7829 0.7342 0.081 Uiso 1 1 calc R . . . .
C13 C 0.9441(3) 0.9557(3) 0.6164(3) 0.0841(10) Uani 1 1 d . . . . .
H13 H 0.9890 1.0296 0.6309 0.101 Uiso 1 1 calc R . . . .
C14 C 0.8127(2) 0.7332(2) 0.5729(2) 0.0502(6) Uani 1 1 d . . . . .
C15 C 0.8742(3) 0.8858(3) 0.5136(3) 0.0716(8) Uani 1 1 d . . . . .
H15 H 0.8723 0.9135 0.4589 0.086 Uiso 1 1 calc R . . . .
C16 C 0.8044(2) 0.7727(2) 0.4862(2) 0.0547(6) Uani 1 1 d . . . . .
C17 C 0.7429(2) 0.61681(19) 0.54335(19) 0.0453(5) Uani 1 1 d . . . . .
C18 C 0.6684(2) 0.5481(2) 0.43875(19) 0.0455(5) Uani 1 1 d . . . . .
C19 C 0.7258(2) 0.7005(2) 0.3754(2) 0.0561(6) Uani 1 1 d . . . . .
C20 C 0.7092(3) 0.7394(3) 0.2881(3) 0.0767(9) Uani 1 1 d . . . . .
H20 H 0.7512 0.8138 0.3011 0.092 Uiso 1 1 calc R . . . .
C21 C 0.6581(2) 0.5871(2) 0.3503(2) 0.0510(6) Uani 1 1 d . . . . .
C22 C 0.6331(4) 0.6706(4) 0.1851(3) 0.0909(11) Uani 1 1 d . . . . .
H22 H 0.6234 0.6990 0.1292 0.109 Uiso 1 1 calc R . . . .
C23 C 0.5701(3) 0.5590(3) 0.1622(3) 0.0846(10) Uani 1 1 d . . . . .
H23 H 0.5193 0.5126 0.0915 0.102 Uiso 1 1 calc R . . . .
C24 C 0.5830(3) 0.5173(3) 0.2447(2) 0.0656(7) Uani 1 1 d . . . . .
H24 H 0.5413 0.4422 0.2299 0.079 Uiso 1 1 calc R . . . .
C25 C 0.6422(2) 0.44832(19) 0.53270(18) 0.0438(5) Uani 1 1 d . . . . .
C26 C 0.5965(2) 0.35210(19) 0.56101(18) 0.0439(5) Uani 1 1 d . . . . .
C27 C 0.6203(3) 0.2596(2) 0.6831(2) 0.0586(7) Uani 1 1 d . . . . .
H27 H 0.6633 0.2591 0.7530 0.070 Uiso 1 1 calc R . . . .
C28 C 0.4915(2) 0.26410(19) 0.48294(18) 0.0462(5) Uani 1 1 d . . . . .
H28 H 0.4474 0.2683 0.4146 0.055 Uiso 1 1 calc R . . . .
C29 C 0.5191(2) 0.16576(19) 0.61012(18) 0.0458(5) Uani 1 1 d . . . . .
C30 C 0.4534(2) 0.1709(2) 0.50756(19) 0.0475(5) Uani 1 1 d . . . . .
H30 H 0.3835 0.1112 0.4556 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4835(2) 0.0665(2) 0.63858(19) 0.0468(5) Uani 1 1 d . . . . .
C32 C 0.3703(2) -0.01411(19) 0.59087(19) 0.0478(5) Uani 1 1 d . . . . .
H32 H 0.3006 -0.0124 0.5320 0.057 Uiso 1 1 calc R . . . .
C33 C 0.3668(2) -0.10099(19) 0.63789(19) 0.0461(5) Uani 1 1 d . . . . .
C34 C 0.4819(2) -0.08746(19) 0.72109(19) 0.0470(5) Uani 1 1 d . . . . .
C35 C 0.5239(3) -0.1631(2) 0.7862(2) 0.0582(6) Uani 1 1 d . . . . .
H35A H 0.6108 -0.1551 0.8084 0.087 Uiso 1 1 calc GR . . . .
H35B H 0.4752 -0.2403 0.7438 0.087 Uiso 1 1 calc GR . . . .
H35C H 0.5126 -0.1426 0.8482 0.087 Uiso 1 1 calc GR . . . .
C36 C 0.2518(2) -0.19479(19) 0.5957(2) 0.0485(6) Uani 1 1 d . . . . .
C37 C 0.1651(3) -0.2434(2) 0.4764(2) 0.0637(7) Uani 1 1 d . . . . .
H37A H 0.2114 -0.2600 0.4382 0.076 Uiso 1 1 calc R . . . .
H37B H 0.1205 -0.1913 0.4504 0.076 Uiso 1 1 calc R . . . .
C38 C 0.0754(3) -0.3511(3) 0.4629(3) 0.0853(10) Uani 1 1 d . . . . .
H38A H -0.0102 -0.3561 0.4151 0.102 Uiso 1 1 calc R . . . .
H38B H 0.0944 -0.4168 0.4329 0.102 Uiso 1 1 calc R . . . .
C39 C 0.0913(3) -0.3462(2) 0.5715(3) 0.0691(8) Uani 1 1 d . . . . .
H39A H 0.1031 -0.4158 0.5858 0.083 Uiso 1 1 calc R . . . .
H39B H 0.0186 -0.3345 0.5773 0.083 Uiso 1 1 calc R . . . .
C40 C 0.2069(2) -0.2469(2) 0.6488(2) 0.0516(6) Uani 1 1 d . . . . .
C41 C 0.2508(2) -0.2186(2) 0.7641(2) 0.0560(6) Uani 1 1 d . . . . .
C42 C 0.2891(3) -0.0016(2) 0.8150(3) 0.0773(9) Uani 1 1 d . . . . .
H42A H 0.2670 0.0452 0.8612 0.116 Uiso 1 1 calc GR . . . .
H42B H 0.2307 -0.0140 0.7416 0.116 Uiso 1 1 calc GR . . . .
H42C H 0.3720 0.0352 0.8293 0.116 Uiso 1 1 calc GR . . . .
C43 C 0.2852(3) -0.1125(2) 0.8348(2) 0.0641(7) Uani 1 1 d . . . . .
C44 C 0.2579(3) -0.3026(3) 0.8166(3) 0.0698(8) Uani 1 1 d . . . . .
H44 H 0.2374 -0.3794 0.7815 0.084 Uiso 1 1 calc R . . . .
C45 C 0.2976(3) -0.2583(3) 0.9224(3) 0.0826(10) Uani 1 1 d . . . . .
C1 C 0.9548(3) 0.7199(3) 1.0636(2) 0.0871(11) Uani 1 1 d . . . . .
C2 C 0.8755(4) 0.7662(5) 1.1052(3) 0.140(2) Uani 1 1 d . U . . .
H2A H 0.8374 0.8126 1.0651 0.210 Uiso 1 1 calc GR . . . .
H2B H 0.9266 0.8108 1.1794 0.210 Uiso 1 1 calc GR . . . .
H2C H 0.8114 0.7049 1.0979 0.210 Uiso 1 1 calc GR . . . .
C3 C 1.0675(5) 0.8257(5) 1.1024(4) 0.161(2) Uani 1 1 d . U . . .
H3A H 1.1263 0.8043 1.0812 0.241 Uiso 1 1 calc GR . . . .
H3B H 1.1076 0.8572 1.1790 0.241 Uiso 1 1 calc GR . . . .
H3C H 1.0380 0.8811 1.0710 0.241 Uiso 1 1 calc GR . . . .
C4 C 1.0173(7) 0.6452(6) 1.1145(4) 0.187(3) Uani 1 1 d . U . . .
H4A H 0.9568 0.5854 1.1133 0.280 Uiso 1 1 calc GR . . . .
H4B H 1.0790 0.6874 1.1873 0.280 Uiso 1 1 calc GR . . . .
H4C H 1.0575 0.6136 1.0764 0.280 Uiso 1 1 calc GR . . . .


_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
Cl1 C45 1.720(3) . ?
S1 C43 1.727(3) . ?
S1 C45 1.700(4) . ?
S2 C31 1.731(2) . ?
S2 C34 1.727(2) . ?
N3 C10 1.441(3) . ?
N3 C17 1.392(3) . ?
N3 C25 1.378(3) . ?
N2 C18 1.369(3) . ?
N2 C25 1.322(3) . ?
N1 C26 1.339(3) . ?
N1 C27 1.333(3) . ?
C5 C6 1.389(4) . ?
C5 C7 1.391(4) . ?
C5 C1 1.522(4) . ?
C6 H6 0.9300 . ?
C6 C8 1.379(4) . ?
C7 H7 0.9300 . ?
C7 C9 1.374(4) . ?
C8 H8 0.9300 . ?
C8 C10 1.367(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(4) . ?
C11 C13 1.375(5) . ?
C12 H12 0.9300 . ?
C12 C14 1.399(4) . ?
C13 H13 0.9300 . ?
C13 C15 1.357(5) . ?
C14 C16 1.426(3) . ?
C14 C17 1.441(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.413(4) . ?
C16 C19 1.454(4) . ?
C17 C18 1.375(3) . ?
C18 C21 1.441(3) . ?
C19 C20 1.409(4) . ?
C19 C21 1.414(4) . ?
C20 H20 0.9300 . ?
C20 C22 1.361(5) . ?
C21 C24 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.383(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.467(3) . ?
C26 C28 1.387(3) . ?
C27 H27 0.9300 . ?
C27 C29 1.386(3) . ?
C28 H28 0.9300 . ?
C28 C30 1.371(3) . ?
C29 C30 1.389(3) . ?
C29 C31 1.462(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.363(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.421(3) . ?
C33 C34 1.373(3) . ?
C33 C36 1.472(3) . ?
C34 C35 1.496(3) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.511(4) . ?
C36 C40 1.340(3) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.519(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.495(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.515(4) . ?
C40 C41 1.466(4) . ?
C41 C43 1.374(4) . ?
C41 C44 1.432(4) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C43 1.492(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.351(5) . ?
C1 C2 1.492(5) . ?
C1 C3 1.554(6) . ?
C1 C4 1.454(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
C45 S1 C43 91.41(15) . . ?
C34 S2 C31 92.84(11) . . ?
C17 N3 C10 126.02(19) . . ?
C25 N3 C10 127.70(18) . . ?
C25 N3 C17 106.17(18) . . ?
C25 N2 C18 104.95(19) . . ?
C27 N1 C26 117.1(2) . . ?
C6 C5 C7 116.6(2) . . ?
C6 C5 C1 123.1(3) . . ?
C7 C5 C1 120.3(3) . . ?
C5 C6 H6 119.0 . . ?
C8 C6 C5 122.0(2) . . ?
C8 C6 H6 119.0 . . ?
C5 C7 H7 119.0 . . ?
C9 C7 C5 122.0(2) . . ?
C9 C7 H7 119.0 . . ?
C6 C8 H8 120.3 . . ?
C10 C8 C6 119.4(2) . . ?
C10 C8 H8 120.3 . . ?
C7 C9 H9 120.3 . . ?
C7 C9 C10 119.4(2) . . ?
C10 C9 H9 120.3 . . ?
C8 C10 N3 119.4(2) . . ?
C8 C10 C9 120.5(2) . . ?
C9 C10 N3 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C13 119.9(3) . . ?
C13 C11 H11 120.0 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C14 121.3(3) . . ?
C14 C12 H12 119.3 . . ?
C11 C13 H13 119.9 . . ?
C15 C13 C11 120.2(3) . . ?
C15 C13 H13 119.9 . . ?
C12 C14 C16 119.2(2) . . ?
C12 C14 C17 125.0(2) . . ?
C16 C14 C17 115.7(2) . . ?
C13 C15 H15 118.7 . . ?
C13 C15 C16 122.7(3) . . ?
C16 C15 H15 118.7 . . ?
C14 C16 C19 121.5(2) . . ?
C15 C16 C14 116.6(3) . . ?
C15 C16 C19 121.9(2) . . ?
N3 C17 C14 131.7(2) . . ?
C18 C17 N3 105.1(2) . . ?
C18 C17 C14 123.0(2) . . ?
N2 C18 C17 111.56(19) . . ?
N2 C18 C21 126.6(2) . . ?
C17 C18 C21 121.8(2) . . ?
C20 C19 C16 122.8(3) . . ?
C20 C19 C21 116.5(3) . . ?
C21 C19 C16 120.7(2) . . ?
C19 C20 H20 119.2 . . ?
C22 C20 C19 121.6(3) . . ?
C22 C20 H20 119.2 . . ?
C19 C21 C18 117.1(2) . . ?
C24 C21 C18 121.6(2) . . ?
C24 C21 C19 121.2(2) . . ?
C20 C22 H22 119.5 . . ?
C20 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C21 C24 H24 119.9 . . ?
C23 C24 C21 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
N3 C25 C26 125.5(2) . . ?
N2 C25 N3 112.21(19) . . ?
N2 C25 C26 122.3(2) . . ?
N1 C26 C25 118.5(2) . . ?
N1 C26 C28 122.2(2) . . ?
C28 C26 C25 119.3(2) . . ?
N1 C27 H27 117.4 . . ?
N1 C27 C29 125.3(2) . . ?
C29 C27 H27 117.4 . . ?
C26 C28 H28 120.3 . . ?
C30 C28 C26 119.3(2) . . ?
C30 C28 H28 120.3 . . ?
C27 C29 C30 116.1(2) . . ?
C27 C29 C31 122.3(2) . . ?
C30 C29 C31 121.6(2) . . ?
C28 C30 C29 120.0(2) . . ?
C28 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C31 S2 121.62(18) . . ?
C32 C31 S2 109.51(17) . . ?
C32 C31 C29 128.8(2) . . ?
C31 C32 H32 122.6 . . ?
C31 C32 C33 114.9(2) . . ?
C33 C32 H32 122.6 . . ?
C32 C33 C36 121.7(2) . . ?
C34 C33 C32 111.8(2) . . ?
C34 C33 C36 126.4(2) . . ?
C33 C34 S2 110.92(17) . . ?
C33 C34 C35 130.1(2) . . ?
C35 C34 S2 118.90(18) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 C37 119.6(2) . . ?
C40 C36 C33 129.4(2) . . ?
C40 C36 C37 111.1(2) . . ?
C36 C37 H37A 111.0 . . ?
C36 C37 H37B 111.0 . . ?
C36 C37 C38 104.0(2) . . ?
H37A C37 H37B 109.0 . . ?
C38 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C39 C38 C37 107.2(2) . . ?
C39 C38 H38A 110.3 . . ?
C39 C38 H38B 110.3 . . ?
C38 C39 H39A 110.7 . . ?
C38 C39 H39B 110.7 . . ?
C38 C39 C40 105.0(2) . . ?
H39A C39 H39B 108.8 . . ?
C40 C39 H39A 110.7 . . ?
C40 C39 H39B 110.7 . . ?
C36 C40 C39 110.8(2) . . ?
C36 C40 C41 129.7(2) . . ?
C41 C40 C39 119.5(2) . . ?
C43 C41 C40 126.1(2) . . ?
C43 C41 C44 111.3(3) . . ?
C44 C41 C40 122.6(3) . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C41 C43 S1 111.8(2) . . ?
C41 C43 C42 129.5(3) . . ?
C42 C43 S1 118.7(2) . . ?
C41 C44 H44 123.7 . . ?
C45 C44 C41 112.7(3) . . ?
C45 C44 H44 123.7 . . ?
S1 C45 Cl1 120.8(2) . . ?
C44 C45 Cl1 126.4(3) . . ?
C44 C45 S1 112.8(2) . . ?
C5 C1 C3 108.7(3) . . ?
C2 C1 C5 113.8(3) . . ?
C2 C1 C3 102.8(4) . . ?
C4 C1 C5 112.1(3) . . ?
C4 C1 C2 116.4(4) . . ?
C4 C1 C3 101.5(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM,ethyl acetate, n-hexane'
