# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2n4768
_database_code_depnum_ccdc_archive 'CCDC 2446929'
loop_
_audit_author_name
_audit_author_address
CZ-PPCN
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2025-04-27 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2025-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H20 N2'
_chemical_formula_sum            'C31 H20 N2'
_chemical_formula_weight         420.49
_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 0.0181 0.0091 '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 0.0311 0.0180 '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                   18.6571(8)
_cell_length_b                   16.1840(7)
_cell_length_c                   7.4554(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.619(2)
_cell_angle_gamma                90
_cell_volume                     2250.23(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6187
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      66.13
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.3125
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0836 after correction.
The Ratio of minimum to maximum transmission is 0.4151.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17067
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.587
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         2.369
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3138
_reflns_number_total             3941
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.061
_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)+(0.0779P)²+0.2241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1457
_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), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C15(H15), C16(H16), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30)
;
_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
C1 C 0.92120(9) 0.59170(11) 1.1549(2) 0.0525(4) Uani 1 1 d . . . . .
C2 C 0.98371(10) 0.61019(12) 1.0693(3) 0.0608(5) Uani 1 1 d . . . . .
H2 H 0.9892 0.5948 0.9502 0.073 Uiso 1 1 calc R U . . .
C3 C 1.03805(10) 0.65151(13) 1.1606(3) 0.0691(5) Uani 1 1 d . . . . .
H3 H 1.0804 0.6637 1.1033 0.083 Uiso 1 1 calc R U . . .
C4 C 1.02992(12) 0.67458(14) 1.3348(3) 0.0778(6) Uani 1 1 d . . . . .
H4 H 1.0667 0.7026 1.3959 0.093 Uiso 1 1 calc R U . . .
C5 C 0.96784(14) 0.65664(17) 1.4197(3) 0.0889(7) Uani 1 1 d . . . . .
H5 H 0.9624 0.6726 1.5383 0.107 Uiso 1 1 calc R U . . .
C6 C 0.91320(11) 0.61489(14) 1.3299(3) 0.0747(6) Uani 1 1 d . . . . .
H6 H 0.8711 0.6025 1.3881 0.090 Uiso 1 1 calc R U . . .
C7 C 0.84254(8) 0.46824(11) 1.1047(2) 0.0506(4) Uani 1 1 d . . . . .
C8 C 0.86122(10) 0.41886(12) 1.2507(3) 0.0606(5) Uani 1 1 d . . . . .
H8 H 0.8947 0.4363 1.3373 0.073 Uiso 1 1 calc R U . . .
C9 C 0.82808(11) 0.34270(13) 1.2625(3) 0.0659(5) Uani 1 1 d . . . . .
H9 H 0.8393 0.3087 1.3598 0.079 Uiso 1 1 calc R U . . .
C10 C 0.77846(10) 0.31557(12) 1.1326(3) 0.0643(5) Uani 1 1 d . . . . .
H10 H 0.7571 0.2640 1.1448 0.077 Uiso 1 1 calc R U . . .
C11 C 0.76061(9) 0.36411(11) 0.9862(3) 0.0565(5) Uani 1 1 d . . . . .
H11 H 0.7275 0.3457 0.8994 0.068 Uiso 1 1 calc R U . . .
C12 C 0.79302(8) 0.44117(10) 0.9706(2) 0.0486(4) Uani 1 1 d . . . . .
C13 C 0.78607(8) 0.50726(10) 0.8408(2) 0.0475(4) Uani 1 1 d . . . . .
C14 C 0.83046(9) 0.57215(11) 0.9037(2) 0.0509(4) Uani 1 1 d . . . . .
C15 C 0.83116(10) 0.64783(11) 0.8146(2) 0.0573(4) Uani 1 1 d . . . . .
H15 H 0.8602 0.6909 0.8560 0.069 Uiso 1 1 calc R U . . .
C16 C 0.78770(10) 0.65708(11) 0.6637(2) 0.0561(4) Uani 1 1 d . . . . .
H16 H 0.7866 0.7079 0.6057 0.067 Uiso 1 1 calc R U . . .
C17 C 0.74484(9) 0.59219(10) 0.5941(2) 0.0495(4) Uani 1 1 d . . . . .
C18 C 0.74503(8) 0.51710(10) 0.6854(2) 0.0490(4) Uani 1 1 d . . . . .
H18 H 0.7174 0.4734 0.6414 0.059 Uiso 1 1 calc R U . . .
C19 C 0.69855(9) 0.60193(10) 0.4308(2) 0.0495(4) Uani 1 1 d . . . . .
C20 C 0.65995(10) 0.67425(11) 0.3942(2) 0.0547(4) Uani 1 1 d . . . . .
H20 H 0.6667 0.7199 0.4686 0.066 Uiso 1 1 calc R U . . .
C21 C 0.61224(10) 0.67952(11) 0.2506(2) 0.0551(4) Uani 1 1 d . . . . .
H21 H 0.5864 0.7280 0.2320 0.066 Uiso 1 1 calc R U . . .
C22 C 0.60184(9) 0.61325(10) 0.1319(2) 0.0489(4) Uani 1 1 d . . . . .
C23 C 0.64229(9) 0.54201(11) 0.1648(2) 0.0535(4) Uani 1 1 d . . . . .
H23 H 0.6379 0.4976 0.0862 0.064 Uiso 1 1 calc R U . . .
C24 C 0.68854(9) 0.53615(11) 0.3115(2) 0.0533(4) Uani 1 1 d . . . . .
H24 H 0.7137 0.4873 0.3315 0.064 Uiso 1 1 calc R U . . .
C25 C 0.55140(9) 0.61795(10) -0.0241(2) 0.0497(4) Uani 1 1 d . . . . .
C26 C 0.56928(9) 0.58450(12) -0.1882(2) 0.0584(5) Uani 1 1 d . . . . .
H26 H 0.6130 0.5576 -0.1979 0.070 Uiso 1 1 calc R U . . .
C27 C 0.52438(10) 0.58992(12) -0.3366(3) 0.0627(5) Uani 1 1 d . . . . .
H27 H 0.5379 0.5671 -0.4450 0.075 Uiso 1 1 calc R U . . .
C28 C 0.45884(10) 0.62952(11) -0.3243(3) 0.0594(5) Uani 1 1 d . . . . .
C29 C 0.43919(10) 0.66258(12) -0.1614(3) 0.0659(5) Uani 1 1 d . . . . .
H29 H 0.3949 0.6884 -0.1517 0.079 Uiso 1 1 calc R U . . .
C30 C 0.48517(10) 0.65730(12) -0.0139(3) 0.0611(5) Uani 1 1 d . . . . .
H30 H 0.4718 0.6804 0.0944 0.073 Uiso 1 1 calc R U . . .
C31 C 0.41167(12) 0.63655(13) -0.4790(3) 0.0730(6) Uani 1 1 d . . . . .
N1 N 0.86558(7) 0.54751(9) 1.06177(19) 0.0543(4) Uani 1 1 d . . . . .
N2 N 0.37462(12) 0.64390(14) -0.6035(3) 0.0991(7) 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
C1 C2 1.378(2) . ?
C1 C6 1.370(3) . ?
C1 N1 1.425(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.364(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.387(3) . ?
C7 C12 1.411(2) . ?
C7 N1 1.393(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.392(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(2) . ?
C12 C13 1.446(2) . ?
C13 C14 1.409(2) . ?
C13 C18 1.380(2) . ?
C14 C15 1.393(3) . ?
C14 N1 1.391(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(2) . ?
C17 C18 1.393(2) . ?
C17 C19 1.481(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(2) . ?
C19 C24 1.397(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.401(2) . ?
C22 C23 1.396(2) . ?
C22 C25 1.477(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.377(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.387(2) . ?
C25 C30 1.394(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 C29 1.386(3) . ?
C28 C31 1.435(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.378(3) . ?
C30 H30 0.9300 . ?
C31 N2 1.148(3) . ?

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
C2 C1 N1 119.85(16) . . ?
C6 C1 C2 119.87(17) . . ?
C6 C1 N1 120.28(16) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.78(18) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.22(19) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.09(19) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.81(19) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C12 121.45(17) . . ?
C8 C7 N1 129.69(16) . . ?
N1 C7 C12 108.87(14) . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117.43(17) . . ?
C9 C8 H8 121.3 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.79(18) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.83(18) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.73(17) . . ?
C12 C11 H11 120.6 . . ?
C7 C12 C13 106.79(15) . . ?
C11 C12 C7 119.76(16) . . ?
C11 C12 C13 133.42(16) . . ?
C14 C13 C12 106.71(15) . . ?
C18 C13 C12 133.21(16) . . ?
C18 C13 C14 120.02(15) . . ?
C15 C14 C13 120.65(16) . . ?
N1 C14 C13 109.07(15) . . ?
N1 C14 C15 130.19(16) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.16(17) . . ?
C16 C15 H15 120.9 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.33(17) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 C19 122.34(16) . . ?
C18 C17 C16 118.44(16) . . ?
C18 C17 C19 119.21(15) . . ?
C13 C18 C17 120.31(16) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C17 122.36(15) . . ?
C24 C19 C17 120.46(15) . . ?
C24 C19 C20 117.08(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.51(16) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.30(16) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C25 122.14(15) . . ?
C23 C22 C21 117.15(16) . . ?
C23 C22 C25 120.70(15) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.36(16) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.53(16) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C22 120.70(15) . . ?
C26 C25 C30 117.51(17) . . ?
C30 C25 C22 121.78(15) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 C25 122.00(17) . . ?
C27 C26 H26 119.0 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.77(18) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.46(18) . . ?
C27 C28 C31 120.40(19) . . ?
C29 C28 C31 120.14(19) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.09(18) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.16(18) . . ?
C29 C30 H30 119.4 . . ?
N2 C31 C28 178.4(2) . . ?
C7 N1 C1 125.15(14) . . ?
C14 N1 C1 126.03(15) . . ?
C14 N1 C7 108.52(13) . . ?

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
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 C1 C6 C5 0.0(3) . . . . ?
C2 C1 N1 C7 114.2(2) . . . . ?
C2 C1 N1 C14 -58.8(2) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C6 C1 C2 C3 0.4(3) . . . . ?
C6 C1 N1 C7 -64.9(2) . . . . ?
C6 C1 N1 C14 122.1(2) . . . . ?
C7 C8 C9 C10 0.8(3) . . . . ?
C7 C12 C13 C14 -1.24(17) . . . . ?
C7 C12 C13 C18 -178.41(16) . . . . ?
C8 C7 C12 C11 1.5(2) . . . . ?
C8 C7 C12 C13 179.86(15) . . . . ?
C8 C7 N1 C1 7.3(3) . . . . ?
C8 C7 N1 C14 -178.64(17) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C10 C11 C12 C13 -178.38(17) . . . . ?
C11 C12 C13 C14 176.74(18) . . . . ?
C11 C12 C13 C18 -0.4(3) . . . . ?
C12 C7 C8 C9 -1.6(3) . . . . ?
C12 C7 N1 C1 -172.98(15) . . . . ?
C12 C7 N1 C14 1.06(18) . . . . ?
C12 C13 C14 C15 -174.87(15) . . . . ?
C12 C13 C14 N1 1.91(17) . . . . ?
C12 C13 C18 C17 174.13(16) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C13 C14 N1 C1 172.11(15) . . . . ?
C13 C14 N1 C7 -1.87(18) . . . . ?
C14 C13 C18 C17 -2.7(2) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
C15 C14 N1 C1 -11.5(3) . . . . ?
C15 C14 N1 C7 174.50(17) . . . . ?
C15 C16 C17 C18 2.1(3) . . . . ?
C15 C16 C17 C19 -179.45(16) . . . . ?
C16 C17 C18 C13 0.4(2) . . . . ?
C16 C17 C19 C20 -39.0(2) . . . . ?
C16 C17 C19 C24 144.82(17) . . . . ?
C17 C19 C20 C21 -173.99(15) . . . . ?
C17 C19 C24 C23 175.87(15) . . . . ?
C18 C13 C14 C15 2.8(2) . . . . ?
C18 C13 C14 N1 179.53(14) . . . . ?
C18 C17 C19 C20 139.36(16) . . . . ?
C18 C17 C19 C24 -36.8(2) . . . . ?
C19 C17 C18 C13 -178.09(14) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C20 C19 C24 C23 -0.5(2) . . . . ?
C20 C21 C22 C23 -0.4(2) . . . . ?
C20 C21 C22 C25 -179.39(15) . . . . ?
C21 C22 C23 C24 2.2(2) . . . . ?
C21 C22 C25 C26 139.32(18) . . . . ?
C21 C22 C25 C30 -39.3(2) . . . . ?
C22 C23 C24 C19 -1.8(3) . . . . ?
C22 C25 C26 C27 -178.18(17) . . . . ?
C22 C25 C30 C29 178.77(16) . . . . ?
C23 C22 C25 C26 -39.6(2) . . . . ?
C23 C22 C25 C30 141.80(17) . . . . ?
C24 C19 C20 C21 2.3(2) . . . . ?
C25 C22 C23 C24 -178.80(14) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C25 C30 C29 0.1(3) . . . . ?
C26 C27 C28 C29 -0.6(3) . . . . ?
C26 C27 C28 C31 179.25(17) . . . . ?
C27 C28 C29 C30 1.2(3) . . . . ?
C28 C29 C30 C25 -0.9(3) . . . . ?
C30 C25 C26 C27 0.5(3) . . . . ?
C31 C28 C29 C30 -178.66(18) . . . . ?
N1 C1 C2 C3 -178.71(17) . . . . ?
N1 C1 C6 C5 179.1(2) . . . . ?
N1 C7 C8 C9 178.08(17) . . . . ?
N1 C7 C12 C11 -178.19(14) . . . . ?
N1 C7 C12 C13 0.12(18) . . . . ?
N1 C14 C15 C16 -176.33(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2447271'
loop_
_audit_author_name
_audit_author_address
TPA-PPCN
;Qingdao University of Science and Technology
China
;
_audit_update_record             
;
2025-04-27 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2025-01-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H22 N2'
_chemical_formula_sum            'C31 H22 N2'
_chemical_formula_weight         422.50
_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 0.0181 0.0091 '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 0.0311 0.0180 '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                   8.147
_cell_length_b                   9.625
_cell_length_c                   16.714
_cell_angle_alpha                97.07
_cell_angle_beta                 100.55
_cell_angle_gamma                113.80
_cell_volume                     1150.2
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1681
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      52.77
_cell_measurement_theta_min      2.76
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 24465 reflections, Rint = 0.1504
 (8357 with I > 3sig(I), Rint = 0.1303)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            4050
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.938
_diffrn_reflns_theta_max         66.938
_diffrn_reflns_theta_min         2.756
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2174
_reflns_number_total             4050
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4050
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.032
_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)+(0.1774P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2713
_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), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C27(H27), C29(H29), C30(H30)
;
_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
C1 C 0.2850(4) 0.4987(3) 0.88578(19) 0.1101(8) Uani 1 1 d . . . . .
C2 C 0.2747(5) 0.5229(4) 0.9673(2) 0.1286(10) Uani 1 1 d . . . . .
H2 H 0.2621 0.4452 0.9971 0.154 Uiso 1 1 calc R U . . .
C3 C 0.2829(5) 0.6619(5) 1.0047(2) 0.1406(12) Uani 1 1 d . . . . .
H3 H 0.2736 0.6769 1.0594 0.169 Uiso 1 1 calc R U . . .
C4 C 0.3048(5) 0.7793(4) 0.9619(3) 0.1331(11) Uani 1 1 d . . . . .
H4 H 0.3126 0.8738 0.9878 0.160 Uiso 1 1 calc R U . . .
C5 C 0.3149(5) 0.7551(4) 0.8812(3) 0.1329(11) Uani 1 1 d . . . . .
H5 H 0.3304 0.8337 0.8519 0.159 Uiso 1 1 calc R U . . .
C6 C 0.3020(4) 0.6132(4) 0.8425(2) 0.1189(9) Uani 1 1 d . . . . .
H6 H 0.3050 0.5963 0.7870 0.143 Uiso 1 1 calc R U . . .
C7 C 0.1197(4) 0.2147(3) 0.85464(17) 0.1031(8) Uani 1 1 d . . . . .
C8 C -0.0589(4) 0.1992(4) 0.83085(18) 0.1141(9) Uani 1 1 d . . . . .
H8 H -0.0802 0.2768 0.8093 0.137 Uiso 1 1 calc R U . . .
C9 C -0.2055(4) 0.0707(4) 0.8385(2) 0.1212(9) Uani 1 1 d . . . . .
H9 H -0.3254 0.0621 0.8229 0.145 Uiso 1 1 calc R U . . .
C10 C -0.1756(5) -0.0452(4) 0.8691(2) 0.1250(10) Uani 1 1 d . . . . .
H10 H -0.2751 -0.1329 0.8740 0.150 Uiso 1 1 calc R U . . .
C11 C 0.0002(5) -0.0315(4) 0.8924(2) 0.1338(10) Uani 1 1 d . . . . .
H11 H 0.0205 -0.1103 0.9130 0.161 Uiso 1 1 calc R U . . .
C12 C 0.1482(4) 0.0981(4) 0.8856(2) 0.1201(9) Uani 1 1 d . . . . .
H12 H 0.2680 0.1069 0.9020 0.144 Uiso 1 1 calc R U . . .
C13 C 0.3883(4) 0.3403(3) 0.79778(17) 0.1049(8) Uani 1 1 d . . . . .
C14 C 0.5623(4) 0.4616(3) 0.8059(2) 0.1155(9) Uani 1 1 d . . . . .
H14 H 0.6024 0.5532 0.8454 0.139 Uiso 1 1 calc R U . . .
C15 C 0.6748(4) 0.4486(3) 0.75716(19) 0.1136(9) Uani 1 1 d . . . . .
H15 H 0.7885 0.5332 0.7637 0.136 Uiso 1 1 calc R U . . .
C16 C 0.6267(4) 0.3138(3) 0.69788(16) 0.0997(7) Uani 1 1 d . . . . .
C17 C 0.4553(4) 0.1944(3) 0.6920(2) 0.1187(9) Uani 1 1 d . . . . .
H17 H 0.4164 0.1018 0.6535 0.142 Uiso 1 1 calc R U . . .
C18 C 0.3401(4) 0.2054(3) 0.73977(19) 0.1199(9) Uani 1 1 d . . . . .
H18 H 0.2267 0.1205 0.7332 0.144 Uiso 1 1 calc R U . . .
C19 C 0.7480(4) 0.3009(3) 0.64421(16) 0.0997(7) Uani 1 1 d . . . . .
C20 C 0.9082(4) 0.4269(3) 0.64277(19) 0.1179(9) Uani 1 1 d . . . . .
H20 H 0.9410 0.5231 0.6766 0.141 Uiso 1 1 calc R U . . .
C21 C 1.0208(4) 0.4143(3) 0.59270(19) 0.1224(10) Uani 1 1 d . . . . .
H21 H 1.1271 0.5021 0.5936 0.147 Uiso 1 1 calc R U . . .
C22 C 0.9793(4) 0.2733(3) 0.54078(17) 0.1041(8) Uani 1 1 d . . . . .
C23 C 0.8185(4) 0.1488(3) 0.54113(19) 0.1129(9) Uani 1 1 d . . . . .
H23 H 0.7838 0.0536 0.5058 0.136 Uiso 1 1 calc R U . . .
C24 C 0.7070(4) 0.1598(3) 0.5917(2) 0.1147(9) Uani 1 1 d . . . . .
H24 H 0.6017 0.0714 0.5910 0.138 Uiso 1 1 calc R U . . .
C25 C 1.1038(4) 0.2596(3) 0.48921(18) 0.1029(7) Uani 1 1 d . . . . .
C26 C 1.0376(4) 0.1831(3) 0.40553(19) 0.1142(9) Uani 1 1 d . . . . .
H26 H 0.9110 0.1403 0.3804 0.137 Uiso 1 1 calc R U . . .
C27 C 1.1564(4) 0.1694(3) 0.3591(2) 0.1164(9) Uani 1 1 d . . . . .
H27 H 1.1101 0.1187 0.3032 0.140 Uiso 1 1 calc R U . . .
C28 C 1.3451(4) 0.2316(3) 0.39629(19) 0.1073(8) Uani 1 1 d . . . . .
C29 C 1.4131(4) 0.3079(3) 0.4798(2) 0.1132(8) Uani 1 1 d . . . . .
H29 H 1.5394 0.3493 0.5050 0.136 Uiso 1 1 calc R U . . .
C30 C 1.2939(4) 0.3222(3) 0.52508(19) 0.1124(8) Uani 1 1 d . . . . .
H30 H 1.3410 0.3746 0.5807 0.135 Uiso 1 1 calc R U . . .
C31 C 1.4744(4) 0.2174(3) 0.3512(2) 0.1135(9) Uani 1 1 d . . . . .
N1 N 0.2714(3) 0.3506(3) 0.84767(16) 0.1132(7) Uani 1 1 d . . . . .
N2 N 1.5819(4) 0.2062(3) 0.31878(18) 0.1313(9) 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
C1 C2 1.378(4) . ?
C1 C6 1.366(4) . ?
C1 N1 1.440(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.377(4) . ?
C7 C12 1.375(4) . ?
C7 N1 1.427(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.360(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(4) . ?
C13 C18 1.385(4) . ?
C13 N1 1.399(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.364(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.396(4) . ?
C16 C17 1.380(4) . ?
C16 C19 1.481(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 C24 1.400(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.394(4) . ?
C22 C23 1.375(4) . ?
C22 C25 1.479(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(4) . ?
C25 C30 1.392(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.382(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.387(4) . ?
C28 C29 1.389(4) . ?
C28 C31 1.441(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.374(4) . ?
C30 H30 0.9300 . ?
C31 N2 1.144(3) . ?

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
C2 C1 N1 118.7(3) . . ?
C6 C1 C2 119.4(3) . . ?
C6 C1 N1 121.8(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 N1 120.1(3) . . ?
C12 C7 C8 118.8(3) . . ?
C12 C7 N1 121.1(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 120.3(3) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 122.3(2) . . ?
C18 C13 C14 116.2(2) . . ?
C18 C13 N1 121.4(2) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 118.6 . . ?
C14 C15 C16 122.8(3) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 C19 122.7(2) . . ?
C17 C16 C15 114.8(2) . . ?
C17 C16 C19 122.5(2) . . ?
C16 C17 H17 118.3 . . ?
C18 C17 C16 123.3(3) . . ?
C18 C17 H17 118.3 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.5(3) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C16 122.3(2) . . ?
C20 C19 C24 115.9(2) . . ?
C24 C19 C16 121.8(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(3) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C25 121.3(2) . . ?
C23 C22 C21 116.3(2) . . ?
C23 C22 C25 122.4(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.5(2) . . ?
C24 C23 H23 118.8 . . ?
C19 C24 H24 119.2 . . ?
C23 C24 C19 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C22 122.4(3) . . ?
C30 C25 C22 119.6(2) . . ?
C30 C25 C26 118.1(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 C31 121.9(3) . . ?
C29 C28 C31 118.4(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.4 . . ?
C29 C30 C25 121.2(3) . . ?
C29 C30 H30 119.4 . . ?
N2 C31 C28 176.9(3) . . ?
C7 N1 C1 117.0(2) . . ?
C13 N1 C1 121.4(2) . . ?
C13 N1 C7 121.1(2) . . ?

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
C1 C2 C3 C4 -1.1(5) . . . . ?
C2 C1 C6 C5 2.1(5) . . . . ?
C2 C1 N1 C7 50.1(4) . . . . ?
C2 C1 N1 C13 -137.2(3) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C4 C5 C6 C1 -2.1(5) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C1 N1 C7 -127.8(3) . . . . ?
C6 C1 N1 C13 44.8(4) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C8 C7 N1 C1 52.7(4) . . . . ?
C8 C7 N1 C13 -120.0(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C12 C7 C8 C9 0.6(4) . . . . ?
C12 C7 N1 C1 -126.8(3) . . . . ?
C12 C7 N1 C13 60.5(4) . . . . ?
C13 C14 C15 C16 -1.6(5) . . . . ?
C14 C13 C18 C17 -1.7(5) . . . . ?
C14 C13 N1 C1 24.7(4) . . . . ?
C14 C13 N1 C7 -162.9(3) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C14 C15 C16 C19 179.1(3) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C15 C16 C19 C20 -7.1(5) . . . . ?
C15 C16 C19 C24 172.9(3) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C16 C19 C20 C21 180.0(3) . . . . ?
C16 C19 C24 C23 179.1(3) . . . . ?
C17 C16 C19 C20 171.5(3) . . . . ?
C17 C16 C19 C24 -8.5(5) . . . . ?
C18 C13 C14 C15 2.1(5) . . . . ?
C18 C13 N1 C1 -158.2(3) . . . . ?
C18 C13 N1 C7 14.2(4) . . . . ?
C19 C16 C17 C18 -178.6(3) . . . . ?
C19 C20 C21 C22 -0.2(5) . . . . ?
C20 C19 C24 C23 -0.9(5) . . . . ?
C20 C21 C22 C23 1.3(5) . . . . ?
C20 C21 C22 C25 -178.1(3) . . . . ?
C21 C22 C23 C24 -2.3(5) . . . . ?
C21 C22 C25 C26 -134.2(3) . . . . ?
C21 C22 C25 C30 47.2(4) . . . . ?
C22 C23 C24 C19 2.1(5) . . . . ?
C22 C25 C26 C27 -178.7(3) . . . . ?
C22 C25 C30 C29 178.1(3) . . . . ?
C23 C22 C25 C26 46.5(4) . . . . ?
C23 C22 C25 C30 -132.2(3) . . . . ?
C24 C19 C20 C21 -0.1(5) . . . . ?
C25 C22 C23 C24 177.1(3) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C25 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C26 C27 C28 C31 178.6(3) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C25 0.8(4) . . . . ?
C30 C25 C26 C27 -0.1(4) . . . . ?
C31 C28 C29 C30 -179.3(3) . . . . ?
N1 C1 C2 C3 -178.5(3) . . . . ?
N1 C1 C6 C5 -180.0(3) . . . . ?
N1 C7 C8 C9 -178.9(2) . . . . ?
N1 C7 C12 C11 179.5(3) . . . . ?
N1 C13 C14 C15 179.4(3) . . . . ?
N1 C13 C18 C17 -179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
