# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_3_tpa_dbpzcn
_database_code_depnum_ccdc_archive 'CCDC 2354499'
loop_
_audit_author_name
_audit_author_address
'Dmitry Yufit'
;Durham University
United Kingdom
;
_audit_update_record             
;
2024-05-24 deposited with the CCDC.	2024-05-28 downloaded from the CCDC.
;
_audit_creation_date             2024-05-21
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
d.s.yufit@durham.ac.uk


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H23 N5'
_chemical_formula_sum            'C40 H23 N5'
_chemical_formula_weight         573.63
_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'

_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                   21.6902(8)
_cell_length_b                   13.9625(5)
_cell_length_c                   9.5810(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.1281(15)
_cell_angle_gamma                90
_cell_volume                     2847.04(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.979
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.7050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.9448.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            102101
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      120.00
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7113
_reflns_number_total             8296
_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_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_computing_cell_refinement       'SAINT v8.40A (Bruker AXS, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.40A (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8296
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.091
_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)+(0.0591P)²+1.3348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1309
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_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 0.55831(6) 1.27852(9) 0.43581(16) 0.0297(3) Uani 1 1 d . . . . .
N2 N 0.68572(6) 1.32522(9) 0.19948(17) 0.0324(3) Uani 1 1 d . . . . .
N3 N 0.59359(5) 0.87601(7) 0.30876(12) 0.0160(2) Uani 1 1 d . . . . .
N4 N 0.68534(5) 0.90802(7) 0.13924(11) 0.0157(2) Uani 1 1 d . . . . .
N5 N 0.90851(5) 0.26194(7) -0.08491(12) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.57952(7) 1.21499(9) 0.38648(16) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.60629(6) 1.13492(9) 0.32435(14) 0.0179(2) Uani 1 1 d . . . . .
C3 C 0.65208(6) 1.15144(9) 0.23776(15) 0.0183(2) Uani 1 1 d . . . . .
C4 C 0.67110(6) 1.24805(9) 0.21581(17) 0.0226(3) Uani 1 1 d . . . . .
C5 C 0.67750(6) 1.07639(9) 0.17564(15) 0.0186(2) Uani 1 1 d . . . . .
C6 C 0.65829(6) 0.98163(8) 0.19783(13) 0.0156(2) Uani 1 1 d . . . . .
C7 C 0.61267(6) 0.96544(8) 0.28285(13) 0.0157(2) Uani 1 1 d . . . . .
C8 C 0.58708(6) 1.04374(9) 0.34619(14) 0.0182(2) Uani 1 1 d . . . . .
C9 C 0.62018(5) 0.80432(8) 0.25213(13) 0.0141(2) Uani 1 1 d . . . . .
C10 C 0.66687(6) 0.82071(8) 0.16621(13) 0.0140(2) Uani 1 1 d . . . . .
C11 C 0.69636(6) 0.73883(8) 0.11037(13) 0.0141(2) Uani 1 1 d . . . . .
C12 C 0.74151(6) 0.75275(9) 0.02498(13) 0.0158(2) Uani 1 1 d . . . . .
C13 C 0.77208(6) 0.67596(9) -0.02183(13) 0.0166(2) Uani 1 1 d . . . . .
C14 C 0.75907(6) 0.58197(8) 0.01679(13) 0.0144(2) Uani 1 1 d . . . . .
C15 C 0.71245(6) 0.56846(8) 0.09657(13) 0.0148(2) Uani 1 1 d . . . . .
C16 C 0.68031(5) 0.64512(8) 0.14439(13) 0.0137(2) Uani 1 1 d . . . . .
C17 C 0.63138(6) 0.62860(8) 0.22885(13) 0.0150(2) Uani 1 1 d . . . . .
C18 C 0.61290(6) 0.53595(9) 0.26061(15) 0.0194(3) Uani 1 1 d . . . . .
C19 C 0.56794(6) 0.52166(9) 0.34293(15) 0.0209(3) Uani 1 1 d . . . . .
C20 C 0.53997(6) 0.59973(9) 0.39702(15) 0.0191(2) Uani 1 1 d . . . . .
C21 C 0.55675(6) 0.69154(9) 0.36614(14) 0.0171(2) Uani 1 1 d . . . . .
C22 C 0.60214(6) 0.70684(8) 0.28203(13) 0.0141(2) Uani 1 1 d . . . . .
C23 C 0.79535(5) 0.49841(8) -0.01785(13) 0.0141(2) Uani 1 1 d . . . . .
C24 C 0.80655(6) 0.42257(9) 0.07895(13) 0.0169(2) Uani 1 1 d . . . . .
C25 C 0.84304(6) 0.34475(9) 0.05755(13) 0.0168(2) Uani 1 1 d . . . . .
C26 C 0.86904(6) 0.33964(9) -0.06439(13) 0.0152(2) Uani 1 1 d . . . . .
C27 C 0.85653(6) 0.41307(9) -0.16449(13) 0.0174(2) Uani 1 1 d . . . . .
C28 C 0.82093(6) 0.49191(9) -0.14068(13) 0.0166(2) Uani 1 1 d . . . . .
C29 C 0.96627(6) 0.28080(9) -0.12854(13) 0.0163(2) Uani 1 1 d . . . . .
C30 C 0.99178(6) 0.21487(10) -0.21111(14) 0.0190(2) Uani 1 1 d . . . . .
C31 C 1.04879(7) 0.23364(11) -0.25153(15) 0.0243(3) Uani 1 1 d . . . . .
C32 C 1.08015(7) 0.31924(13) -0.21466(16) 0.0285(3) Uani 1 1 d . . . . .
C33 C 1.05446(7) 0.38587(11) -0.13470(17) 0.0271(3) Uani 1 1 d . . . . .
C34 C 0.99835(6) 0.36663(10) -0.09064(15) 0.0216(3) Uani 1 1 d . . . . .
C35 C 0.89285(6) 0.16789(9) -0.04674(13) 0.0154(2) Uani 1 1 d . . . . .
C36 C 0.93925(6) 0.10446(9) 0.01845(14) 0.0178(2) Uani 1 1 d . . . . .
C37 C 0.92336(7) 0.01088(9) 0.04618(15) 0.0227(3) Uani 1 1 d . . . . .
C38 C 0.86168(7) -0.02010(10) 0.01334(15) 0.0238(3) Uani 1 1 d . . . . .
C39 C 0.81503(7) 0.04399(10) -0.04545(14) 0.0225(3) Uani 1 1 d . . . . .
C40 C 0.83030(6) 0.13763(10) -0.07536(14) 0.0189(2) Uani 1 1 d . . . . .
H21 H 0.5369(8) 0.7447(12) 0.4014(18) 0.022(4) Uiso 1 1 d . . . . .
H13 H 0.8038(8) 0.6889(12) -0.0792(18) 0.020(4) Uiso 1 1 d . . . . .
H40 H 0.7978(9) 0.1816(13) -0.121(2) 0.028(5) Uiso 1 1 d . . . . .
H8 H 0.5562(8) 1.0294(12) 0.4023(18) 0.020(4) Uiso 1 1 d . . . . .
H24 H 0.7900(8) 0.4262(12) 0.1666(19) 0.025(4) Uiso 1 1 d . . . . .
H25 H 0.8524(8) 0.2950(12) 0.1289(19) 0.025(4) Uiso 1 1 d . . . . .
H15 H 0.7013(8) 0.5035(12) 0.1178(18) 0.023(4) Uiso 1 1 d . . . . .
H36 H 0.9824(9) 0.1275(12) 0.0478(19) 0.025(4) Uiso 1 1 d . . . . .
H27 H 0.8742(8) 0.4102(12) -0.2511(18) 0.019(4) Uiso 1 1 d . . . . .
H19 H 0.5554(9) 0.4581(13) 0.363(2) 0.029(5) Uiso 1 1 d . . . . .
H28 H 0.8119(8) 0.5425(12) -0.2120(18) 0.019(4) Uiso 1 1 d . . . . .
H30 H 0.9693(8) 0.1561(13) -0.2408(19) 0.026(4) Uiso 1 1 d . . . . .
H33 H 1.0770(9) 0.4474(14) -0.106(2) 0.035(5) Uiso 1 1 d . . . . .
H18 H 0.6310(9) 0.4800(13) 0.2261(19) 0.028(5) Uiso 1 1 d . . . . .
H5 H 0.7077(9) 1.0887(13) 0.115(2) 0.031(5) Uiso 1 1 d . . . . .
H38 H 0.8510(9) -0.0883(14) 0.033(2) 0.034(5) Uiso 1 1 d . . . . .
H34 H 0.9820(9) 0.4130(13) -0.032(2) 0.031(5) Uiso 1 1 d . . . . .
H31 H 1.0655(9) 0.1871(14) -0.311(2) 0.035(5) Uiso 1 1 d . . . . .
H37 H 0.9571(9) -0.0312(13) 0.094(2) 0.030(5) Uiso 1 1 d . . . . .
H39 H 0.7714(9) 0.0229(13) -0.068(2) 0.030(5) Uiso 1 1 d . . . . .
H12 H 0.7508(8) 0.8181(12) -0.0012(18) 0.022(4) Uiso 1 1 d . . . . .
H20 H 0.5080(9) 0.5902(13) 0.4574(19) 0.027(5) Uiso 1 1 d . . . . .
H32 H 1.1206(10) 0.3336(14) -0.244(2) 0.039(5) Uiso 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
N1 C1 1.1426(18) . ?
N2 C4 1.1424(18) . ?
N3 C7 1.3534(15) . ?
N3 C9 1.3227(15) . ?
N4 C6 1.3575(15) . ?
N4 C10 1.3241(15) . ?
N5 C26 1.4191(15) . ?
N5 C29 1.4196(16) . ?
N5 C35 1.4218(15) . ?
C1 C2 1.4405(17) . ?
C2 C3 1.4303(18) . ?
C2 C8 1.3682(17) . ?
C3 C4 1.4380(17) . ?
C3 C5 1.3721(17) . ?
C5 C6 1.4155(17) . ?
C5 H5 0.972(19) . ?
C6 C7 1.4160(17) . ?
C7 C8 1.4148(16) . ?
C8 H8 0.958(17) . ?
C9 C10 1.4414(16) . ?
C9 C22 1.4598(16) . ?
C10 C11 1.4610(16) . ?
C11 C12 1.4055(17) . ?
C11 C16 1.4083(16) . ?
C12 C13 1.3801(17) . ?
C12 H12 0.978(17) . ?
C13 C14 1.4068(17) . ?
C13 H13 0.977(17) . ?
C14 C15 1.3930(17) . ?
C14 C23 1.4804(16) . ?
C15 C16 1.4018(16) . ?
C15 H15 0.970(17) . ?
C16 C17 1.4716(16) . ?
C17 C18 1.4048(17) . ?
C17 C22 1.4073(16) . ?
C18 C19 1.3821(18) . ?
C18 H18 0.962(19) . ?
C19 C20 1.3950(18) . ?
C19 H19 0.958(18) . ?
C20 C21 1.3802(17) . ?
C20 H20 0.995(18) . ?
C21 C22 1.4037(17) . ?
C21 H21 0.952(17) . ?
C23 C24 1.3976(17) . ?
C23 C28 1.3975(17) . ?
C24 C25 1.3828(17) . ?
C24 H24 0.976(18) . ?
C25 C26 1.3937(17) . ?
C25 H25 0.968(18) . ?
C26 C27 1.3942(17) . ?
C27 C28 1.3886(17) . ?
C27 H27 0.979(17) . ?
C28 H28 0.976(17) . ?
C29 C30 1.3958(17) . ?
C29 C34 1.3983(18) . ?
C30 C31 1.3902(18) . ?
C30 H30 0.969(18) . ?
C31 C32 1.387(2) . ?
C31 H31 0.98(2) . ?
C32 C33 1.388(2) . ?
C32 H32 0.99(2) . ?
C33 C34 1.3891(19) . ?
C33 H33 1.00(2) . ?
C34 H34 0.969(19) . ?
C35 C36 1.3946(17) . ?
C35 C40 1.3967(18) . ?
C36 C37 1.3900(18) . ?
C36 H36 0.978(18) . ?
C37 C38 1.383(2) . ?
C37 H37 0.981(19) . ?
C38 C39 1.386(2) . ?
C38 H38 1.005(19) . ?
C39 C40 1.3921(19) . ?
C39 H39 0.975(19) . ?
C40 H40 0.973(19) . ?

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
C9 N3 C7 116.75(11) . . ?
C10 N4 C6 116.43(11) . . ?
C26 N5 C29 119.29(10) . . ?
C26 N5 C35 119.34(10) . . ?
C29 N5 C35 121.01(10) . . ?
N1 C1 C2 180.0(2) . . ?
C3 C2 C1 119.67(11) . . ?
C8 C2 C1 120.00(12) . . ?
C8 C2 C3 120.32(11) . . ?
C2 C3 C4 119.15(11) . . ?
C5 C3 C2 120.70(11) . . ?
C5 C3 C4 120.15(12) . . ?
N2 C4 C3 179.12(16) . . ?
C3 C5 C6 119.62(12) . . ?
C3 C5 H5 119.9(11) . . ?
C6 C5 H5 120.5(11) . . ?
N4 C6 C5 118.85(11) . . ?
N4 C6 C7 121.52(11) . . ?
C5 C6 C7 119.61(11) . . ?
N3 C7 C6 121.68(11) . . ?
N3 C7 C8 118.36(11) . . ?
C8 C7 C6 119.94(11) . . ?
C2 C8 C7 119.80(12) . . ?
C2 C8 H8 123.2(10) . . ?
C7 C8 H8 117.0(10) . . ?
N3 C9 C10 121.61(11) . . ?
N3 C9 C22 118.07(11) . . ?
C10 C9 C22 120.31(10) . . ?
N4 C10 C9 122.01(11) . . ?
N4 C10 C11 118.59(11) . . ?
C9 C10 C11 119.37(10) . . ?
C12 C11 C10 120.56(11) . . ?
C12 C11 C16 119.62(11) . . ?
C16 C11 C10 119.80(11) . . ?
C11 C12 H12 118.7(10) . . ?
C13 C12 C11 120.94(11) . . ?
C13 C12 H12 120.4(10) . . ?
C12 C13 C14 120.39(11) . . ?
C12 C13 H13 118.3(10) . . ?
C14 C13 H13 121.3(10) . . ?
C13 C14 C23 122.28(11) . . ?
C15 C14 C13 118.32(11) . . ?
C15 C14 C23 119.32(11) . . ?
C14 C15 C16 122.37(11) . . ?
C14 C15 H15 118.6(10) . . ?
C16 C15 H15 119.0(10) . . ?
C11 C16 C17 120.64(10) . . ?
C15 C16 C11 118.23(11) . . ?
C15 C16 C17 121.12(11) . . ?
C18 C17 C16 121.98(11) . . ?
C18 C17 C22 117.97(11) . . ?
C22 C17 C16 120.04(11) . . ?
C17 C18 H18 121.4(11) . . ?
C19 C18 C17 121.26(11) . . ?
C19 C18 H18 117.4(11) . . ?
C18 C19 C20 120.30(12) . . ?
C18 C19 H19 120.4(11) . . ?
C20 C19 H19 119.3(11) . . ?
C19 C20 H20 120.9(10) . . ?
C21 C20 C19 119.64(12) . . ?
C21 C20 H20 119.4(10) . . ?
C20 C21 C22 120.50(11) . . ?
C20 C21 H21 119.5(10) . . ?
C22 C21 H21 120.0(10) . . ?
C17 C22 C9 119.75(11) . . ?
C21 C22 C9 119.92(10) . . ?
C21 C22 C17 120.32(11) . . ?
C24 C23 C14 118.70(10) . . ?
C28 C23 C14 123.68(11) . . ?
C28 C23 C24 117.59(11) . . ?
C23 C24 H24 119.0(10) . . ?
C25 C24 C23 121.88(11) . . ?
C25 C24 H24 119.0(10) . . ?
C24 C25 C26 120.02(11) . . ?
C24 C25 H25 120.5(10) . . ?
C26 C25 H25 119.4(10) . . ?
C25 C26 N5 120.52(11) . . ?
C25 C26 C27 118.85(11) . . ?
C27 C26 N5 120.62(11) . . ?
C26 C27 H27 119.8(10) . . ?
C28 C27 C26 120.70(11) . . ?
C28 C27 H27 119.5(10) . . ?
C23 C28 H28 119.0(10) . . ?
C27 C28 C23 120.90(11) . . ?
C27 C28 H28 120.1(10) . . ?
C30 C29 N5 120.89(12) . . ?
C30 C29 C34 118.72(12) . . ?
C34 C29 N5 120.39(11) . . ?
C29 C30 H30 119.6(11) . . ?
C31 C30 C29 120.32(13) . . ?
C31 C30 H30 120.1(11) . . ?
C30 C31 H31 119.1(12) . . ?
C32 C31 C30 120.69(13) . . ?
C32 C31 H31 120.1(12) . . ?
C31 C32 C33 119.25(13) . . ?
C31 C32 H32 121.2(12) . . ?
C33 C32 H32 119.5(12) . . ?
C32 C33 C34 120.44(14) . . ?
C32 C33 H33 120.1(11) . . ?
C34 C33 H33 119.4(11) . . ?
C29 C34 H34 120.3(11) . . ?
C33 C34 C29 120.54(13) . . ?
C33 C34 H34 119.1(11) . . ?
C36 C35 N5 120.94(11) . . ?
C36 C35 C40 119.05(12) . . ?
C40 C35 N5 120.01(11) . . ?
C35 C36 H36 119.2(10) . . ?
C37 C36 C35 119.90(13) . . ?
C37 C36 H36 120.8(10) . . ?
C36 C37 H37 117.6(11) . . ?
C38 C37 C36 121.00(13) . . ?
C38 C37 H37 121.3(11) . . ?
C37 C38 C39 119.25(12) . . ?
C37 C38 H38 120.0(11) . . ?
C39 C38 H38 120.7(11) . . ?
C38 C39 C40 120.39(13) . . ?
C38 C39 H39 119.8(11) . . ?
C40 C39 H39 119.8(11) . . ?
C35 C40 H40 119.3(11) . . ?
C39 C40 C35 120.29(12) . . ?
C39 C40 H40 120.3(11) . . ?

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
C13 C14 C23 C24 144.91(13) . . . . ?
C13 C14 C23 C28 -33.09(19) . . . . ?
C15 C14 C23 C24 -31.75(17) . . . . ?
C15 C14 C23 C28 150.24(12) . . . . ?
C25 C26 N5 C29 -132.92(13) . . . . ?
C25 C26 N5 C35 40.31(17) . . . . ?
C27 C26 N5 C29 45.88(17) . . . . ?
C27 C26 N5 C35 -140.89(13) . . . . ?
C30 C29 N5 C26 -149.87(12) . . . . ?
C30 C29 N5 C35 37.01(18) . . . . ?
C34 C29 N5 C26 29.41(18) . . . . ?
C34 C29 N5 C35 -143.71(13) . . . . ?
C36 C35 N5 C26 -140.16(12) . . . . ?
C36 C35 N5 C29 32.95(17) . . . . ?
C40 C35 N5 C26 40.30(17) . . . . ?
C40 C35 N5 C29 -146.59(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
