# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_zz
_database_code_depnum_ccdc_archive 'CCDC 2039496'
loop_
_audit_author_name
_audit_author_address
'Yi-Zhong Shi'
;Soochow University
China
;
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-11-19 downloaded from the CCDC.
;
_audit_creation_date             2020-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H32 N4 S'
_chemical_formula_sum            'C42 H32 N4 S'
_chemical_formula_weight         624.77
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.8192(10)
_cell_length_b                   16.8253(9)
_cell_length_c                   10.8415(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.731(2)
_cell_angle_gamma                90
_cell_volume                     3212.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6753
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.389
_cell_measurement_theta_min      2.397
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1381 before and 0.0534 after correction. The Ratio of minimum to maximum transmission is 0.8602. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27047
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_min         2.253
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_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                4407
_reflns_number_total             6522
_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 V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.019
_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)+(0.0447P)²+1.6605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.1267
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C18(H18), C17(H17), C41(H41), C21(H21), C20(H20),
 C23(H23), C38(H38), C27(H27), C7(H7), C14(H14), C3(H3), C39(H39), C6(H6),
 C40(H40), C29(H29), C32(H32), C4(H4), C5(H5), C13(H13), C10(H10), C31(H31),
 C12(H12), C30(H30), C11(H11)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C34(H34A,H34B,H34C)
;
_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 0.75967(3) 0.52251(3) 0.73274(6) 0.03877(17) Uani 1 1 d . . . . .
N4 N 1.02990(9) 0.33837(10) 0.62698(17) 0.0317(4) Uani 1 1 d . . . . .
N3 N 0.46127(9) 0.56538(10) 0.26834(17) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.51245(10) 0.44250(10) 0.21353(18) 0.0339(4) Uani 1 1 d . . . . .
N2 N 0.40502(9) 0.49683(10) 0.08549(18) 0.0350(4) Uani 1 1 d . . . . .
C42 C 1.10007(11) 0.37727(12) 0.6604(2) 0.0297(5) Uani 1 1 d . . . . .
C26 C 0.96233(11) 0.37848(12) 0.6507(2) 0.0321(5) Uani 1 1 d . . . . .
C37 C 1.16573(11) 0.34433(12) 0.6235(2) 0.0306(5) Uani 1 1 d . . . . .
C8 C 0.45829(11) 0.44099(12) 0.1136(2) 0.0327(5) Uani 1 1 d . . . . .
C24 C 0.86193(12) 0.47041(13) 0.5809(2) 0.0362(5) Uani 1 1 d . . . . .
H24 H 0.837169 0.505070 0.518494 0.043 Uiso 1 1 calc R . . . .
C25 C 0.92476(11) 0.42740(12) 0.5591(2) 0.0339(5) Uani 1 1 d . . . . .
H25 H 0.942164 0.431508 0.480704 0.041 Uiso 1 1 calc R . . . .
C18 C 0.64045(11) 0.57952(13) 0.5728(2) 0.0359(5) Uani 1 1 d . . . . .
H18 H 0.647304 0.625997 0.623030 0.043 Uiso 1 1 calc R . . . .
C33 C 1.09444(12) 0.21988(12) 0.5721(2) 0.0350(5) Uani 1 1 d . . . . .
C9 C 0.45937(12) 0.37238(12) 0.0274(2) 0.0333(5) Uani 1 1 d . . . . .
C19 C 0.68908(11) 0.51505(12) 0.6008(2) 0.0333(5) Uani 1 1 d . . . . .
C17 C 0.58224(11) 0.57658(12) 0.4727(2) 0.0350(5) Uani 1 1 d . . . . .
H17 H 0.549037 0.620699 0.455476 0.042 Uiso 1 1 calc R . . . .
C15 C 0.51208(11) 0.50598(12) 0.2882(2) 0.0313(5) Uani 1 1 d . . . . .
C28 C 1.02937(12) 0.25579(12) 0.6063(2) 0.0337(5) Uani 1 1 d . . . . .
C41 C 1.10526(12) 0.44739(13) 0.7302(2) 0.0381(5) Uani 1 1 d . . . . .
H41 H 1.060874 0.469738 0.754893 0.046 Uiso 1 1 calc R . . . .
C22 C 0.83495(11) 0.46296(12) 0.6943(2) 0.0327(5) Uani 1 1 d . . . . .
C21 C 0.67809(11) 0.44680(12) 0.5267(2) 0.0340(5) Uani 1 1 d . . . . .
H21 H 0.710139 0.401926 0.545526 0.041 Uiso 1 1 calc R . . . .
C20 C 0.62051(11) 0.44485(12) 0.4260(2) 0.0324(5) Uani 1 1 d . . . . .
H20 H 0.613703 0.398544 0.375436 0.039 Uiso 1 1 calc R . . . .
C16 C 0.57203(11) 0.50970(12) 0.3972(2) 0.0306(5) Uani 1 1 d . . . . .
C23 C 0.87141(12) 0.41244(13) 0.7841(2) 0.0375(5) Uani 1 1 d . . . . .
H23 H 0.852290 0.405980 0.860673 0.045 Uiso 1 1 calc R . . . .
C2 C 0.35194(11) 0.62226(12) 0.1387(2) 0.0342(5) Uani 1 1 d . . . . .
C1 C 0.40907(11) 0.55781(12) 0.1664(2) 0.0321(5) Uani 1 1 d . . . . .
C38 C 1.23421(12) 0.38330(14) 0.6597(2) 0.0379(5) Uani 1 1 d . . . . .
H38 H 1.279106 0.361662 0.635816 0.046 Uiso 1 1 calc R . . . .
C27 C 0.93584(12) 0.37084(13) 0.7639(2) 0.0369(5) Uani 1 1 d . . . . .
H27 H 0.961549 0.337394 0.827216 0.044 Uiso 1 1 calc R . . . .
C7 C 0.30094(12) 0.62157(14) 0.0281(2) 0.0419(6) Uani 1 1 d . . . . .
H7 H 0.301558 0.578838 -0.029056 0.050 Uiso 1 1 calc R . . . .
C14 C 0.51923(12) 0.31819(13) 0.0464(2) 0.0370(5) Uani 1 1 d . . . . .
H14 H 0.558016 0.323990 0.116289 0.044 Uiso 1 1 calc R . . . .
C3 C 0.34989(13) 0.68475(13) 0.2210(2) 0.0414(6) Uani 1 1 d . . . . .
H3 H 0.384378 0.685785 0.296955 0.050 Uiso 1 1 calc R . . . .
C39 C 1.23941(12) 0.45257(15) 0.7295(2) 0.0420(6) Uani 1 1 d . . . . .
H39 H 1.287125 0.477728 0.753404 0.050 Uiso 1 1 calc R . . . .
C35 C 1.15702(13) 0.27267(13) 0.5361(2) 0.0377(5) Uani 1 1 d . . . . .
C6 C 0.24946(13) 0.68266(15) 0.0009(3) 0.0475(6) Uani 1 1 d . . . . .
H6 H 0.214917 0.681829 -0.075021 0.057 Uiso 1 1 calc R . . . .
C40 C 1.17457(13) 0.48442(14) 0.7636(2) 0.0439(6) Uani 1 1 d . . . . .
H40 H 1.177433 0.532303 0.810520 0.053 Uiso 1 1 calc R . . . .
C29 C 0.96640(13) 0.20960(14) 0.6209(2) 0.0436(6) Uani 1 1 d . . . . .
H29 H 0.921349 0.234343 0.638794 0.052 Uiso 1 1 calc R . . . .
C32 C 1.09568(14) 0.13733(13) 0.5639(2) 0.0460(6) Uani 1 1 d . . . . .
H32 H 1.139787 0.111754 0.543802 0.055 Uiso 1 1 calc R . . . .
C4 C 0.29800(14) 0.74577(14) 0.1935(3) 0.0478(6) Uani 1 1 d . . . . .
H4 H 0.296985 0.788313 0.250858 0.057 Uiso 1 1 calc R . . . .
C5 C 0.24778(14) 0.74523(14) 0.0835(3) 0.0495(7) Uani 1 1 d . . . . .
H5 H 0.212379 0.787319 0.064562 0.059 Uiso 1 1 calc R . . . .
C13 C 0.52234(13) 0.25678(13) -0.0352(2) 0.0409(6) Uani 1 1 d . . . . .
H13 H 0.563396 0.220231 -0.021338 0.049 Uiso 1 1 calc R . . . .
C10 C 0.40267(14) 0.36217(14) -0.0739(2) 0.0469(6) Uani 1 1 d . . . . .
H10 H 0.361248 0.398274 -0.087423 0.056 Uiso 1 1 calc R . . . .
C31 C 1.03443(16) 0.09185(14) 0.5843(3) 0.0557(7) Uani 1 1 d . . . . .
H31 H 1.037226 0.035527 0.580970 0.067 Uiso 1 1 calc R . . . .
C12 C 0.46684(14) 0.24716(14) -0.1369(2) 0.0439(6) Uani 1 1 d . . . . .
H12 H 0.470197 0.204867 -0.193913 0.053 Uiso 1 1 calc R . . . .
C30 C 0.96932(15) 0.12805(14) 0.6095(3) 0.0536(7) Uani 1 1 d . . . . .
H30 H 0.926165 0.096810 0.619052 0.064 Uiso 1 1 calc R . . . .
C36 C 1.13057(18) 0.30244(16) 0.4023(2) 0.0572(7) Uani 1 1 d . . . . .
H36A H 1.082813 0.331753 0.399441 0.086 Uiso 1 1 calc GR . . . .
H36B H 1.122722 0.256934 0.345344 0.086 Uiso 1 1 calc GR . . . .
H36C H 1.169331 0.337572 0.376838 0.086 Uiso 1 1 calc GR . . . .
C11 C 0.40628(15) 0.29908(15) -0.1561(2) 0.0503(6) Uani 1 1 d . . . . .
H11 H 0.367149 0.291860 -0.225165 0.060 Uiso 1 1 calc R . . . .
C34 C 1.23210(15) 0.22751(16) 0.5390(3) 0.0632(8) Uani 1 1 d . . . . .
H34A H 1.270747 0.263536 0.515425 0.095 Uiso 1 1 calc GR . . . .
H34B H 1.224650 0.183024 0.480071 0.095 Uiso 1 1 calc GR . . . .
H34C H 1.248856 0.207136 0.623379 0.095 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
S1 C19 1.760(2) . ?
S1 C22 1.774(2) . ?
N4 C42 1.409(2) . ?
N4 C26 1.437(3) . ?
N4 C28 1.407(3) . ?
N3 C15 1.344(3) . ?
N3 C1 1.338(3) . ?
N1 C8 1.338(3) . ?
N1 C15 1.341(3) . ?
N2 C8 1.337(3) . ?
N2 C1 1.345(3) . ?
C42 C37 1.407(3) . ?
C42 C41 1.397(3) . ?
C26 C25 1.382(3) . ?
C26 C27 1.386(3) . ?
C37 C38 1.388(3) . ?
C37 C35 1.526(3) . ?
C8 C9 1.487(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C24 C22 1.391(3) . ?
C25 H25 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.393(3) . ?
C18 C17 1.384(3) . ?
C33 C28 1.406(3) . ?
C33 C35 1.522(3) . ?
C33 C32 1.392(3) . ?
C9 C14 1.395(3) . ?
C9 C10 1.386(3) . ?
C19 C21 1.398(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.387(3) . ?
C15 C16 1.469(3) . ?
C28 C29 1.393(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.382(3) . ?
C22 C23 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C16 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C27 1.390(3) . ?
C2 C1 1.486(3) . ?
C2 C7 1.391(3) . ?
C2 C3 1.383(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(3) . ?
C27 H27 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.379(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.366(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(3) . ?
C35 C36 1.540(3) . ?
C35 C34 1.535(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.386(4) . ?
C40 H40 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(4) . ?
C5 H5 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.375(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.374(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.380(3) . ?
C30 H30 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C11 H11 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C19 S1 C22 103.96(10) . . ?
C42 N4 C26 118.07(16) . . ?
C28 N4 C42 118.94(16) . . ?
C28 N4 C26 120.44(16) . . ?
C1 N3 C15 115.38(18) . . ?
C8 N1 C15 115.80(18) . . ?
C8 N2 C1 114.95(19) . . ?
C37 C42 N4 119.18(18) . . ?
C41 C42 N4 120.98(18) . . ?
C41 C42 C37 119.84(19) . . ?
C25 C26 N4 118.60(19) . . ?
C25 C26 C27 119.9(2) . . ?
C27 C26 N4 121.46(19) . . ?
C42 C37 C35 118.51(18) . . ?
C38 C37 C42 117.8(2) . . ?
C38 C37 C35 123.42(19) . . ?
N1 C8 C9 116.56(18) . . ?
N2 C8 N1 124.8(2) . . ?
N2 C8 C9 118.6(2) . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C22 120.1(2) . . ?
C22 C24 H24 120.0 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(2) . . ?
C28 C33 C35 118.84(18) . . ?
C32 C33 C28 117.8(2) . . ?
C32 C33 C35 123.1(2) . . ?
C14 C9 C8 119.8(2) . . ?
C10 C9 C8 121.1(2) . . ?
C10 C9 C14 119.0(2) . . ?
C18 C19 S1 117.74(17) . . ?
C18 C19 C21 119.1(2) . . ?
C21 C19 S1 123.10(16) . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.5(2) . . ?
C16 C17 H17 119.7 . . ?
N3 C15 C16 119.16(19) . . ?
N1 C15 N3 124.1(2) . . ?
N1 C15 C16 116.74(18) . . ?
C33 C28 N4 118.70(18) . . ?
C29 C28 N4 121.2(2) . . ?
C29 C28 C33 120.0(2) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.4(2) . . ?
C40 C41 H41 119.8 . . ?
C24 C22 S1 122.12(17) . . ?
C23 C22 S1 118.31(17) . . ?
C23 C22 C24 119.37(19) . . ?
C19 C21 H21 120.1 . . ?
C20 C21 C19 119.76(19) . . ?
C20 C21 H21 120.1 . . ?
C21 C20 H20 119.4 . . ?
C21 C20 C16 121.2(2) . . ?
C16 C20 H20 119.4 . . ?
C17 C16 C15 121.56(19) . . ?
C17 C16 C20 118.7(2) . . ?
C20 C16 C15 119.75(19) . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C27 120.7(2) . . ?
C27 C23 H23 119.6 . . ?
C7 C2 C1 120.4(2) . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 C7 119.0(2) . . ?
N3 C1 N2 124.96(19) . . ?
N3 C1 C2 117.79(19) . . ?
N2 C1 C2 117.2(2) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 C37 122.3(2) . . ?
C39 C38 H38 118.8 . . ?
C26 C27 C23 119.6(2) . . ?
C26 C27 H27 120.2 . . ?
C23 C27 H27 120.2 . . ?
C2 C7 H7 119.9 . . ?
C6 C7 C2 120.3(2) . . ?
C6 C7 H7 119.9 . . ?
C9 C14 H14 119.9 . . ?
C13 C14 C9 120.3(2) . . ?
C13 C14 H14 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 119.1(2) . . ?
C40 C39 H39 120.5 . . ?
C37 C35 C36 108.39(18) . . ?
C37 C35 C34 111.8(2) . . ?
C33 C35 C37 108.15(17) . . ?
C33 C35 C36 107.5(2) . . ?
C33 C35 C34 112.10(19) . . ?
C34 C35 C36 108.8(2) . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C5 C6 H6 119.8 . . ?
C41 C40 H40 119.7 . . ?
C39 C40 C41 120.6(2) . . ?
C39 C40 H40 119.7 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C33 C32 H32 119.2 . . ?
C31 C32 C33 121.5(2) . . ?
C31 C32 H32 119.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.3 . . ?
C14 C13 H13 119.6 . . ?
C14 C13 C12 120.9(2) . . ?
C12 C13 H13 119.6 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.0 . . ?
C13 C12 H12 120.1 . . ?
C13 C12 C11 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
