# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_11_sq
_database_code_depnum_ccdc_archive 'CCDC 2189408'
loop_
_audit_author_name
_audit_author_address
'Jing-Wen Yu'
;Taiyuan university of technology
China
;
_audit_update_record             
;
2022-07-11 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_audit_creation_date             2022-07-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H30 N4'
_chemical_formula_sum            'C40 H30 N4'
_chemical_formula_weight         566.68
_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      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                   11.2613(5)
_cell_length_b                   12.2335(5)
_cell_length_c                   14.3259(6)
_cell_angle_alpha                66.0230(10)
_cell_angle_beta                 78.933(2)
_cell_angle_gamma                67.3370(10)
_cell_volume                     1662.60(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      57.016
_cell_measurement_theta_min      2.939
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.6242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0805 before and 0.0516 after correction.
The Ratio of minimum to maximum transmission is 0.8309.
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    1.132
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22987
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         1.992
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6136
_reflns_number_total             6782
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.042
_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         6782
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.042
_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)+(0.0521P)²+0.4956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1089
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C3(H3A), C4(H4A), C5(H5), C6(H6), C8(H8),
 C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22),
  C23(H23), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39)
;
_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 0.44840(10) 0.64522(9) 0.92720(7) 0.0259(2) Uani 1 1 d . . . . .
H1 H 0.481179 0.658981 0.970703 0.031 Uiso 1 1 calc R U . . .
N2 N 0.80372(10) 0.30201(10) 0.70565(8) 0.0296(2) Uani 1 1 d . . . . .
H2 H 0.882197 0.280220 0.678472 0.036 Uiso 1 1 calc R U . . .
N3 N 0.20169(11) 1.21271(10) 0.38283(8) 0.0335(2) Uani 1 1 d . . . . .
H3 H 0.157365 1.249277 0.426413 0.040 Uiso 1 1 calc R U . . .
N4 N 0.73236(11) 1.01769(10) 0.21510(9) 0.0383(3) Uani 1 1 d . . . . .
H4 H 0.779665 1.066192 0.199043 0.046 Uiso 1 1 calc R U . . .
C1 C 0.59975(11) 0.42236(10) 0.73174(8) 0.0215(2) Uani 1 1 d . . . . .
C2 C 0.62607(11) 0.29612(10) 0.80862(8) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.55326(11) 0.23741(11) 0.89085(9) 0.0251(2) Uani 1 1 d . . . . .
H3A H 0.467110 0.284171 0.905258 0.030 Uiso 1 1 calc R U . . .
C4 C 0.60899(13) 0.11029(12) 0.95061(9) 0.0310(3) Uani 1 1 d . . . . .
H4A H 0.561178 0.070399 1.007468 0.037 Uiso 1 1 calc R U . . .
C5 C 0.73518(13) 0.03946(12) 0.92840(10) 0.0338(3) Uani 1 1 d . . . . .
H5 H 0.770561 -0.048025 0.969845 0.041 Uiso 1 1 calc R U . . .
C6 C 0.80882(12) 0.09413(11) 0.84775(10) 0.0312(3) Uani 1 1 d . . . . .
H6 H 0.893841 0.045670 0.832618 0.037 Uiso 1 1 calc R U . . .
C7 C 0.75397(11) 0.22340(11) 0.78901(9) 0.0258(2) Uani 1 1 d . . . . .
C8 C 0.70982(11) 0.42098(11) 0.67171(9) 0.0269(2) Uani 1 1 d . . . . .
H8 H 0.720397 0.491919 0.614559 0.032 Uiso 1 1 calc R U . . .
C9 C 0.47144(10) 0.52954(10) 0.71892(8) 0.0197(2) Uani 1 1 d . . . . .
H9 H 0.404522 0.492592 0.722952 0.024 Uiso 1 1 calc R U . . .
C10 C 0.43704(10) 0.58170(10) 0.80360(8) 0.0200(2) Uani 1 1 d . . . . .
C11 C 0.51870(11) 0.58489(11) 0.86103(8) 0.0239(2) Uani 1 1 d . . . . .
H11 H 0.610041 0.550716 0.856096 0.029 Uiso 1 1 calc R U . . .
C12 C 0.30824(11) 0.64466(10) 0.83521(8) 0.0210(2) Uani 1 1 d . . . . .
C13 C 0.31944(11) 0.68046(10) 0.91473(8) 0.0226(2) Uani 1 1 d . . . . .
C14 C 0.21134(12) 0.74311(11) 0.96420(9) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.219803 0.764266 1.018893 0.034 Uiso 1 1 calc R U . . .
C15 C 0.09202(12) 0.77282(12) 0.93020(10) 0.0319(3) Uani 1 1 d . . . . .
H15 H 0.017108 0.816368 0.961732 0.038 Uiso 1 1 calc R U . . .
C16 C 0.07820(12) 0.74049(12) 0.85028(10) 0.0333(3) Uani 1 1 d . . . . .
H16 H -0.005357 0.762894 0.828491 0.040 Uiso 1 1 calc R U . . .
C17 C 0.18524(11) 0.67629(11) 0.80297(9) 0.0275(2) Uani 1 1 d . . . . .
H17 H 0.175498 0.653944 0.749370 0.033 Uiso 1 1 calc R U . . .
C18 C 0.46309(10) 0.63503(10) 0.61396(8) 0.0199(2) Uani 1 1 d . . . . .
C19 C 0.52245(11) 0.72456(11) 0.59170(8) 0.0240(2) Uani 1 1 d . . . . .
H19 H 0.568319 0.720318 0.642952 0.029 Uiso 1 1 calc R U . . .
C20 C 0.51529(11) 0.81945(11) 0.49585(9) 0.0248(2) Uani 1 1 d . . . . .
H20 H 0.557922 0.878382 0.481826 0.030 Uiso 1 1 calc R U . . .
C21 C 0.44658(11) 0.83007(10) 0.41952(8) 0.0218(2) Uani 1 1 d . . . . .
C22 C 0.38885(12) 0.74033(11) 0.44134(9) 0.0285(3) Uani 1 1 d . . . . .
H22 H 0.342608 0.744939 0.390147 0.034 Uiso 1 1 calc R U . . .
C23 C 0.39755(12) 0.64366(11) 0.53698(9) 0.0278(3) Uani 1 1 d . . . . .
H23 H 0.358084 0.582555 0.549927 0.033 Uiso 1 1 calc R U . . .
C24 C 0.43355(11) 0.93870(10) 0.31591(8) 0.0228(2) Uani 1 1 d . . . . .
H24 H 0.399555 0.917379 0.268359 0.027 Uiso 1 1 calc R U . . .
C25 C 0.56367(11) 0.94960(10) 0.27232(8) 0.0239(2) Uani 1 1 d . . . . .
C26 C 0.60618(13) 1.04718(12) 0.25227(10) 0.0333(3) Uani 1 1 d . . . . .
H26 H 0.556246 1.124517 0.262386 0.040 Uiso 1 1 calc R U . . .
C27 C 0.77228(12) 0.90053(11) 0.20717(9) 0.0276(3) Uani 1 1 d . . . . .
C28 C 0.66926(11) 0.85337(10) 0.24486(8) 0.0229(2) Uani 1 1 d . . . . .
C29 C 0.68593(12) 0.73238(11) 0.24791(9) 0.0281(3) Uani 1 1 d . . . . .
H29 H 0.619060 0.697313 0.274715 0.034 Uiso 1 1 calc R U . . .
C30 C 0.80154(13) 0.66491(12) 0.21117(11) 0.0358(3) Uani 1 1 d . . . . .
H30 H 0.813510 0.583052 0.212531 0.043 Uiso 1 1 calc R U . . .
C31 C 0.90120(13) 0.71513(12) 0.17203(10) 0.0368(3) Uani 1 1 d . . . . .
H31 H 0.979074 0.667151 0.146462 0.044 Uiso 1 1 calc R U . . .
C32 C 0.88861(12) 0.83262(12) 0.16986(10) 0.0336(3) Uani 1 1 d . . . . .
H32 H 0.956615 0.866199 0.143912 0.040 Uiso 1 1 calc R U . . .
C33 C 0.33762(11) 1.06276(11) 0.32220(8) 0.0236(2) Uani 1 1 d . . . . .
C34 C 0.28384(12) 1.08840(12) 0.40828(9) 0.0293(3) Uani 1 1 d . . . . .
H34 H 0.300763 1.028781 0.476209 0.035 Uiso 1 1 calc R U . . .
C35 C 0.20038(12) 1.27035(11) 0.27791(9) 0.0277(3) Uani 1 1 d . . . . .
C36 C 0.13271(13) 1.39416(12) 0.21555(11) 0.0350(3) Uani 1 1 d . . . . .
H36 H 0.077244 1.455007 0.244095 0.042 Uiso 1 1 calc R U . . .
C37 C 0.14892(13) 1.42540(12) 0.11114(10) 0.0342(3) Uani 1 1 d . . . . .
H37 H 0.103796 1.509148 0.067094 0.041 Uiso 1 1 calc R U . . .
C38 C 0.23096(12) 1.33564(12) 0.06867(9) 0.0307(3) Uani 1 1 d . . . . .
H38 H 0.239776 1.359491 -0.003529 0.037 Uiso 1 1 calc R U . . .
C39 C 0.29911(11) 1.21308(11) 0.13033(9) 0.0262(2) Uani 1 1 d . . . . .
H39 H 0.354930 1.153202 0.100977 0.031 Uiso 1 1 calc R U . . .
C40 C 0.28446(11) 1.17857(10) 0.23698(9) 0.0230(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
N1 H1 0.8800 . ?
N1 C11 1.3785(14) . ?
N1 C13 1.3717(15) . ?
N2 H2 0.8800 . ?
N2 C7 1.3747(16) . ?
N2 C8 1.3817(15) . ?
N3 H3 0.8800 . ?
N3 C34 1.3770(16) . ?
N3 C35 1.3768(16) . ?
N4 H4 0.8800 . ?
N4 C26 1.3797(17) . ?
N4 C27 1.3732(16) . ?
C1 C2 1.4409(15) . ?
C1 C8 1.3648(16) . ?
C1 C9 1.5123(15) . ?
C2 C3 1.4040(16) . ?
C2 C7 1.4160(16) . ?
C3 H3A 0.9500 . ?
C3 C4 1.3847(17) . ?
C4 H4A 0.9500 . ?
C4 C5 1.4047(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.3985(17) . ?
C8 H8 0.9500 . ?
C9 H9 1.0000 . ?
C9 C10 1.5124(14) . ?
C9 C18 1.5227(14) . ?
C10 C11 1.3669(16) . ?
C10 C12 1.4396(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.4174(15) . ?
C12 C17 1.4031(16) . ?
C13 C14 1.4010(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3805(19) . ?
C15 H15 0.9500 . ?
C15 C16 1.4055(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3851(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.3953(15) . ?
C18 C23 1.3891(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3836(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3940(16) . ?
C21 C22 1.3853(16) . ?
C21 C24 1.5235(15) . ?
C22 H22 0.9500 . ?
C22 C23 1.3895(16) . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?
C24 C25 1.5120(16) . ?
C24 C33 1.5129(15) . ?
C25 C26 1.3585(17) . ?
C25 C28 1.4397(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.4116(17) . ?
C27 C32 1.3947(17) . ?
C28 C29 1.4016(16) . ?
C29 H29 0.9500 . ?
C29 C30 1.3839(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.3767(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.3665(16) . ?
C33 C40 1.4412(15) . ?
C34 H34 0.9500 . ?
C35 C36 1.3946(17) . ?
C35 C40 1.4155(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.3788(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.4053(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.3836(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.4046(16) . ?

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
C11 N1 H1 125.3 . . ?
C13 N1 H1 125.3 . . ?
C13 N1 C11 109.44(9) . . ?
C7 N2 H2 125.7 . . ?
C7 N2 C8 108.54(10) . . ?
C8 N2 H2 125.7 . . ?
C34 N3 H3 125.6 . . ?
C35 N3 H3 125.6 . . ?
C35 N3 C34 108.72(10) . . ?
C26 N4 H4 125.5 . . ?
C27 N4 H4 125.5 . . ?
C27 N4 C26 109.07(10) . . ?
C2 C1 C9 125.32(10) . . ?
C8 C1 C2 106.18(10) . . ?
C8 C1 C9 128.39(10) . . ?
C3 C2 C1 133.88(11) . . ?
C3 C2 C7 119.02(10) . . ?
C7 C2 C1 107.08(10) . . ?
C2 C3 H3A 120.5 . . ?
C4 C3 C2 118.96(11) . . ?
C4 C3 H3A 120.5 . . ?
C3 C4 H4A 119.5 . . ?
C3 C4 C5 120.96(12) . . ?
C5 C4 H4A 119.5 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.45(11) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 121.2 . . ?
C5 C6 C7 117.67(12) . . ?
C7 C6 H6 121.2 . . ?
N2 C7 C2 107.65(10) . . ?
N2 C7 C6 130.44(11) . . ?
C6 C7 C2 121.90(11) . . ?
N2 C8 H8 124.7 . . ?
C1 C8 N2 110.54(10) . . ?
C1 C8 H8 124.7 . . ?
C1 C9 H9 106.6 . . ?
C1 C9 C10 113.13(9) . . ?
C1 C9 C18 111.96(9) . . ?
C10 C9 H9 106.6 . . ?
C10 C9 C18 111.49(8) . . ?
C18 C9 H9 106.6 . . ?
C11 C10 C9 128.00(10) . . ?
C11 C10 C12 106.67(9) . . ?
C12 C10 C9 125.26(10) . . ?
N1 C11 H11 125.2 . . ?
C10 C11 N1 109.68(10) . . ?
C10 C11 H11 125.2 . . ?
C13 C12 C10 106.92(10) . . ?
C17 C12 C10 134.09(10) . . ?
C17 C12 C13 118.97(10) . . ?
N1 C13 C12 107.24(10) . . ?
N1 C13 C14 130.71(11) . . ?
C14 C13 C12 122.03(11) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.26(11) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.89(11) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.64(12) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 120.4 . . ?
C16 C17 C12 119.18(11) . . ?
C16 C17 H17 120.4 . . ?
C19 C18 C9 121.15(9) . . ?
C23 C18 C9 120.80(10) . . ?
C23 C18 C19 118.04(10) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.77(10) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.13(10) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C24 120.83(10) . . ?
C22 C21 C20 118.04(10) . . ?
C22 C21 C24 121.12(10) . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.99(10) . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 121.00(10) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C21 C24 H24 107.5 . . ?
C25 C24 C21 110.70(9) . . ?
C25 C24 H24 107.5 . . ?
C25 C24 C33 112.11(9) . . ?
C33 C24 C21 111.40(9) . . ?
C33 C24 H24 107.5 . . ?
C26 C25 C24 128.61(11) . . ?
C26 C25 C28 106.28(10) . . ?
C28 C25 C24 125.10(10) . . ?
N4 C26 H26 124.9 . . ?
C25 C26 N4 110.17(11) . . ?
C25 C26 H26 124.9 . . ?
N4 C27 C28 107.06(10) . . ?
N4 C27 C32 130.66(12) . . ?
C32 C27 C28 122.27(11) . . ?
C27 C28 C25 107.35(10) . . ?
C29 C28 C25 133.80(11) . . ?
C29 C28 C27 118.84(11) . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.81(12) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.19(12) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.33(12) . . ?
C32 C31 H31 119.3 . . ?
C27 C32 H32 121.2 . . ?
C31 C32 C27 117.52(12) . . ?
C31 C32 H32 121.2 . . ?
C34 C33 C24 127.64(10) . . ?
C34 C33 C40 106.12(10) . . ?
C40 C33 C24 126.24(10) . . ?
N3 C34 H34 124.7 . . ?
C33 C34 N3 110.53(11) . . ?
C33 C34 H34 124.7 . . ?
N3 C35 C36 130.52(11) . . ?
N3 C35 C40 107.48(10) . . ?
C36 C35 C40 122.00(11) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 C35 117.85(12) . . ?
C37 C36 H36 121.1 . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.21(11) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.06(11) . . ?
C39 C38 H38 119.5 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 118.97(11) . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C33 107.14(10) . . ?
C39 C40 C33 133.96(10) . . ?
C39 C40 C35 118.90(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
N1 C13 C14 C15 176.08(11) . . . . ?
N3 C35 C36 C37 -179.00(13) . . . . ?
N3 C35 C40 C33 -0.45(13) . . . . ?
N3 C35 C40 C39 179.08(11) . . . . ?
N4 C27 C28 C25 2.11(13) . . . . ?
N4 C27 C28 C29 -178.36(11) . . . . ?
N4 C27 C32 C31 179.72(13) . . . . ?
C1 C2 C3 C4 179.03(11) . . . . ?
C1 C2 C7 N2 1.07(12) . . . . ?
C1 C2 C7 C6 -177.56(10) . . . . ?
C1 C9 C10 C11 28.93(15) . . . . ?
C1 C9 C10 C12 -154.58(10) . . . . ?
C1 C9 C18 C19 -78.34(12) . . . . ?
C1 C9 C18 C23 100.68(12) . . . . ?
C2 C1 C8 N2 0.10(13) . . . . ?
C2 C1 C9 C10 70.52(13) . . . . ?
C2 C1 C9 C18 -162.49(10) . . . . ?
C2 C3 C4 C5 -1.62(17) . . . . ?
C3 C2 C7 N2 -179.91(10) . . . . ?
C3 C2 C7 C6 1.46(16) . . . . ?
C3 C4 C5 C6 1.18(19) . . . . ?
C4 C5 C6 C7 0.58(18) . . . . ?
C5 C6 C7 N2 179.82(12) . . . . ?
C5 C6 C7 C2 -1.90(17) . . . . ?
C7 N2 C8 C1 0.57(13) . . . . ?
C7 C2 C3 C4 0.33(16) . . . . ?
C8 N2 C7 C2 -1.01(13) . . . . ?
C8 N2 C7 C6 177.46(12) . . . . ?
C8 C1 C2 C3 -179.53(12) . . . . ?
C8 C1 C2 C7 -0.72(12) . . . . ?
C8 C1 C9 C10 -113.88(12) . . . . ?
C8 C1 C9 C18 13.12(16) . . . . ?
C9 C1 C2 C3 -3.11(19) . . . . ?
C9 C1 C2 C7 175.70(10) . . . . ?
C9 C1 C8 N2 -176.16(10) . . . . ?
C9 C10 C11 N1 177.49(10) . . . . ?
C9 C10 C12 C13 -178.78(10) . . . . ?
C9 C10 C12 C17 -0.23(19) . . . . ?
C9 C18 C19 C20 179.45(10) . . . . ?
C9 C18 C23 C22 179.51(11) . . . . ?
C10 C9 C18 C19 49.53(14) . . . . ?
C10 C9 C18 C23 -131.45(11) . . . . ?
C10 C12 C13 N1 2.23(12) . . . . ?
C10 C12 C13 C14 -179.26(10) . . . . ?
C10 C12 C17 C16 -179.01(12) . . . . ?
C11 N1 C13 C12 -1.98(12) . . . . ?
C11 N1 C13 C14 179.69(11) . . . . ?
C11 C10 C12 C13 -1.67(12) . . . . ?
C11 C10 C12 C17 176.88(12) . . . . ?
C12 C10 C11 N1 0.49(12) . . . . ?
C12 C13 C14 C15 -2.04(16) . . . . ?
C13 N1 C11 C10 0.94(13) . . . . ?
C13 C12 C17 C16 -0.59(17) . . . . ?
C13 C14 C15 C16 0.87(17) . . . . ?
C14 C15 C16 C17 0.41(19) . . . . ?
C15 C16 C17 C12 -0.54(18) . . . . ?
C17 C12 C13 N1 -176.58(10) . . . . ?
C17 C12 C13 C14 1.93(16) . . . . ?
C18 C9 C10 C11 -98.31(13) . . . . ?
C18 C9 C10 C12 78.17(13) . . . . ?
C18 C19 C20 C21 1.33(18) . . . . ?
C19 C18 C23 C22 -1.44(18) . . . . ?
C19 C20 C21 C22 -1.98(17) . . . . ?
C19 C20 C21 C24 176.94(10) . . . . ?
C20 C21 C22 C23 0.93(18) . . . . ?
C20 C21 C24 C25 49.98(14) . . . . ?
C20 C21 C24 C33 -75.48(13) . . . . ?
C21 C22 C23 C18 0.78(19) . . . . ?
C21 C24 C25 C26 -115.87(13) . . . . ?
C21 C24 C25 C28 63.26(14) . . . . ?
C21 C24 C33 C34 11.85(17) . . . . ?
C21 C24 C33 C40 -168.11(10) . . . . ?
C22 C21 C24 C25 -131.14(11) . . . . ?
C22 C21 C24 C33 103.40(13) . . . . ?
C23 C18 C19 C20 0.40(17) . . . . ?
C24 C21 C22 C23 -177.98(11) . . . . ?
C24 C25 C26 N4 178.53(11) . . . . ?
C24 C25 C28 C27 179.85(10) . . . . ?
C24 C25 C28 C29 0.4(2) . . . . ?
C24 C33 C34 N3 179.40(11) . . . . ?
C24 C33 C40 C35 -179.38(11) . . . . ?
C24 C33 C40 C39 1.2(2) . . . . ?
C25 C24 C33 C34 -112.83(13) . . . . ?
C25 C24 C33 C40 67.22(14) . . . . ?
C25 C28 C29 C30 177.57(12) . . . . ?
C26 N4 C27 C28 -2.58(14) . . . . ?
C26 N4 C27 C32 176.92(13) . . . . ?
C26 C25 C28 C27 -0.86(13) . . . . ?
C26 C25 C28 C29 179.71(13) . . . . ?
C27 N4 C26 C25 2.10(16) . . . . ?
C27 C28 C29 C30 -1.80(17) . . . . ?
C28 C25 C26 N4 -0.72(14) . . . . ?
C28 C27 C32 C31 -0.85(18) . . . . ?
C28 C29 C30 C31 0.39(19) . . . . ?
C29 C30 C31 C32 0.9(2) . . . . ?
C30 C31 C32 C27 -0.6(2) . . . . ?
C32 C27 C28 C25 -177.44(11) . . . . ?
C32 C27 C28 C29 2.08(17) . . . . ?
C33 C24 C25 C26 9.20(17) . . . . ?
C33 C24 C25 C28 -171.68(10) . . . . ?
C34 N3 C35 C36 179.73(13) . . . . ?
C34 N3 C35 C40 0.07(14) . . . . ?
C34 C33 C40 C35 0.66(13) . . . . ?
C34 C33 C40 C39 -178.76(13) . . . . ?
C35 N3 C34 C33 0.37(15) . . . . ?
C35 C36 C37 C38 0.0(2) . . . . ?
C36 C35 C40 C33 179.85(11) . . . . ?
C36 C35 C40 C39 -0.62(18) . . . . ?
C36 C37 C38 C39 -0.5(2) . . . . ?
C37 C38 C39 C40 0.54(18) . . . . ?
C38 C39 C40 C33 179.40(12) . . . . ?
C38 C39 C40 C35 0.02(17) . . . . ?
C40 C33 C34 N3 -0.64(14) . . . . ?
C40 C35 C36 C37 0.62(19) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.095 0.500 284 70 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
