# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_nt-film
_database_code_depnum_ccdc_archive 'CCDC 2501061'
loop_
_audit_author_name
_audit_author_address
'Mingoo Jin'
;Hokkaido University
Japan
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_audit_creation_date             2025-04-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 N2'
_chemical_formula_sum            'C30 H16 N2'
_chemical_formula_weight         404.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.0383(8)
_cell_length_b                   3.78670(10)
_cell_length_c                   29.7945(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.237(2)
_cell_angle_gamma                90
_cell_volume                     3697.78(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6271
_cell_measurement_temperature    123
_cell_measurement_theta_max      75.9380
_cell_measurement_theta_min      2.6740
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0983
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            32514
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.931
_diffrn_reflns_theta_min         2.696
_diffrn_ambient_temperature      123
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -85.00  -2.00   0.50    5.00    --  -48.16 109.00 178.00  166
  2  ω    -37.00  24.00   0.50    5.00    --  -48.16  37.00  60.00  122
  3  ω    -14.00  25.00   0.50    5.00    --  -48.16  19.00   0.00   78
  4  ω    -61.00  24.00   0.50    5.00    --  -48.16  57.00 150.00  170
  5  ω    -65.00 -30.00   0.50   10.00    -- -102.00  57.00 150.00   70
  6  ω    -65.00 -30.00   0.50   10.00    -- -102.00  57.00 120.00   70
  7  ω   -108.00 -30.00   0.50   10.00    -- -102.00 109.00 178.00  156
  8  ω   -111.00 -30.00   0.50   10.00    -- -102.00 125.00 -30.00  162
  9  ω    -65.00 -30.00   0.50   10.00    -- -102.00  57.00-150.00   70
 10  ω    -65.00 -30.00   0.50   10.00    -- -102.00  57.00-180.00   70
 11  ω   -111.00 -30.00   0.50   10.00    -- -102.00 125.00-180.00  162
 12  ω   -174.00 -89.00   0.50   10.00    -- -102.00 -57.00-180.00  170
 13  ω   -119.00 -74.00   0.50    5.00    --  -48.16-125.00 -60.00   90
 14  ω   -119.00 -27.00   0.50    5.00    --  -48.16 -77.00  30.00  184
 15  ω      6.00  85.00   0.50    5.00    --   48.16-109.00  82.00  158
 16  ω     31.00 108.00   0.50   10.00    --  102.75-109.00  82.00  154
 17  ω     31.00  69.00   0.50   10.00    --  102.75 -57.00 120.00   76
 18  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00 150.00  150
 19  ω     31.00  69.00   0.50   10.00    --  102.75 -57.00   0.00   76
 20  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00 -30.00  150
 21  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00 -90.00  150
 22  ω     31.00  69.00   0.50   10.00    --  102.75 -57.00 -90.00   76
 23  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00-150.00  150
 24  ω     31.00  69.00   0.50   10.00    --  102.75 -57.00 -30.00   76
 25  ω     31.00  69.00   0.50   10.00    --  102.75 -57.00 -60.00   76
 26  ω     95.00 175.00   0.50   10.00    --  102.75  19.00 -90.00  160
 27  ω     95.00 174.00   0.50   10.00    --  102.75  37.00 -30.00  158
 28  ω     95.00 174.00   0.50   10.00    --  102.75  37.00  90.00  158
 29  ω     79.00 174.00   0.50   10.00    --  102.75 125.00  30.00  190
 30  ω     87.00 174.00   0.50   10.00    --  102.75 109.00 178.00  174
 31  ω     28.00  67.00   0.50    5.00    --   48.16  77.00 -90.00   78
 32  ω     28.00 119.00   0.50    5.00    --   48.16  77.00-180.00  182
 33  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00  30.00  150
 34  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00  90.00  150
 35  ω     31.00 106.00   0.50   10.00    --  102.75 -99.00 120.00  150
 36  ω    -24.00  18.00   0.50    5.00    --   48.16 -19.00-120.00   84
 37  ω    -24.00  18.00   0.50    5.00    --   48.16 -19.00-150.00   84
 38  ω   -174.00 -83.00   0.50   10.00    -- -102.00-109.00  82.00  182
 39  ω   -174.00 -94.00   0.50   10.00    -- -102.00 -37.00 150.00  160
 40  ω   -174.00 -87.00   0.50   10.00    -- -102.00 -99.00-120.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0317674000
_diffrn_orient_matrix_UB_12      0.0335314000
_diffrn_orient_matrix_UB_13      -0.0334198000
_diffrn_orient_matrix_UB_21      0.0342994000
_diffrn_orient_matrix_UB_22      -0.0892972000
_diffrn_orient_matrix_UB_23      0.0382810000
_diffrn_orient_matrix_UB_31      -0.0050452000
_diffrn_orient_matrix_UB_32      -0.3954480000
_diffrn_orient_matrix_UB_33      -0.0115393000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2649
_reflns_number_total             3837
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.060
_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)+(0.0854P)²+5.3374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1824
_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:
 C22(H22), C25(H25), C15(H15), C32(H32), C9(H9), C11(H11), C29(H29), C18(H18),
 C6(H6), C30(H30), C13(H13), C8(H8), C31(H31), C17(H17), C16(H16), C7(H7)
;
_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
N20 N 0.65795(6) 0.7214(5) 0.68081(7) 0.0326(5) Uani 1 1 d . . . . .
N27 N 0.59190(6) 0.4220(5) 0.72448(7) 0.0322(5) Uani 1 1 d . . . . .
C3 C 0.57246(8) 0.4281(6) 0.60421(9) 0.0318(6) Uani 1 1 d . . . . .
C4 C 0.55776(8) 0.3538(6) 0.64549(9) 0.0318(5) Uani 1 1 d . . . . .
C12 C 0.55012(8) 0.3553(6) 0.56125(8) 0.0328(6) Uani 1 1 d . . . . .
C21 C 0.66051(8) 0.6886(6) 0.72739(8) 0.0315(6) Uani 1 1 d . . . . .
C5 C 0.51907(8) 0.2046(6) 0.64599(8) 0.0318(6) Uani 1 1 d . . . . .
C2 C 0.61179(8) 0.5851(6) 0.60972(9) 0.0315(5) Uani 1 1 d . . . . .
C23 C 0.70102(8) 0.7602(6) 0.80103(9) 0.0323(6) Uani 1 1 d . . . . .
C28 C 0.59030(8) 0.4554(6) 0.68098(9) 0.0323(6) Uani 1 1 d . . . . .
C26 C 0.62817(8) 0.5366(6) 0.74907(9) 0.0319(6) Uani 1 1 d . . . . .
C24 C 0.66876(8) 0.6044(6) 0.82258(9) 0.0322(6) Uani 1 1 d . . . . .
C10 C 0.49533(8) 0.1384(6) 0.60230(9) 0.0325(6) Uani 1 1 d . . . . .
C1 C 0.63019(8) 0.6687(6) 0.57146(9) 0.0333(6) Uani 1 1 d . . . . .
C19 C 0.62374(8) 0.6036(6) 0.65846(9) 0.0317(6) Uani 1 1 d . . . . .
C14 C 0.60850(8) 0.5871(6) 0.52747(9) 0.0337(6) Uani 1 1 d . . . . .
C22 C 0.69592(8) 0.7987(6) 0.75403(9) 0.0324(6) Uani 1 1 d . . . . .
H22 H 0.717192 0.902767 0.739853 0.039 Uiso 1 1 calc R U . . .
C25 C 0.63290(8) 0.4983(6) 0.79551(9) 0.0323(6) Uani 1 1 d . . . . .
H25 H 0.611341 0.397619 0.809541 0.039 Uiso 1 1 calc R U . . .
C15 C 0.66944(8) 0.8341(6) 0.57376(9) 0.0341(6) Uani 1 1 d . . . . .
H15 H 0.683796 0.896461 0.602304 0.041 Uiso 1 1 calc R U . . .
C32 C 0.67402(8) 0.5636(7) 0.87035(9) 0.0350(6) Uani 1 1 d . . . . .
H32 H 0.652815 0.462043 0.884878 0.042 Uiso 1 1 calc R U . . .
C9 C 0.45534(8) -0.0055(7) 0.60247(9) 0.0349(6) Uani 1 1 d . . . . .
H9 H 0.439170 -0.053389 0.574460 0.042 Uiso 1 1 calc R U . . .
C11 C 0.51093(8) 0.2059(7) 0.56202(9) 0.0353(6) Uani 1 1 d . . . . .
H11 H 0.494860 0.150371 0.534192 0.042 Uiso 1 1 calc R U . . .
C29 C 0.73742(8) 0.8635(6) 0.82888(9) 0.0337(6) Uani 1 1 d . . . . .
H29 H 0.759334 0.962700 0.815326 0.040 Uiso 1 1 calc R U . . .
C18 C 0.62773(8) 0.6615(7) 0.48828(9) 0.0359(6) Uani 1 1 d . . . . .
H18 H 0.614210 0.602648 0.459198 0.043 Uiso 1 1 calc R U . . .
C6 C 0.50172(8) 0.1263(7) 0.68615(9) 0.0342(6) Uani 1 1 d . . . . .
H6 H 0.516942 0.171566 0.714794 0.041 Uiso 1 1 calc R U . . .
C30 C 0.74118(8) 0.8219(6) 0.87452(9) 0.0353(6) Uani 1 1 d . . . . .
H30 H 0.765484 0.896103 0.892501 0.042 Uiso 1 1 calc R U . . .
C13 C 0.56947(8) 0.4326(6) 0.52327(9) 0.0343(6) Uani 1 1 d . . . . .
H13 H 0.555954 0.379739 0.493985 0.041 Uiso 1 1 calc R U . . .
C8 C 0.43999(8) -0.0751(7) 0.64140(9) 0.0375(6) Uani 1 1 d . . . . .
H8 H 0.413111 -0.166692 0.640290 0.045 Uiso 1 1 calc R U . . .
C31 C 0.70933(8) 0.6694(7) 0.89553(9) 0.0353(6) Uani 1 1 d . . . . .
H31 H 0.712532 0.640294 0.927453 0.042 Uiso 1 1 calc R U . . .
C17 C 0.66525(9) 0.8161(7) 0.49203(9) 0.0376(6) Uani 1 1 d . . . . .
H17 H 0.677508 0.866776 0.465568 0.045 Uiso 1 1 calc R U . . .
C16 C 0.68617(9) 0.9019(7) 0.53532(9) 0.0373(6) Uani 1 1 d . . . . .
H16 H 0.712354 1.008786 0.537375 0.045 Uiso 1 1 calc R U . . .
C7 C 0.46339(8) -0.0133(7) 0.68401(9) 0.0363(6) Uani 1 1 d . . . . .
H7 H 0.452364 -0.069277 0.711088 0.044 Uiso 1 1 calc R U . . .


_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
N20 C21 1.385(3) . ?
N20 C19 1.315(3) . ?
N27 C28 1.297(3) . ?
N27 C26 1.393(3) . ?
C3 C4 1.407(4) . ?
C3 C12 1.422(4) . ?
C3 C2 1.419(4) . ?
C4 C5 1.399(4) . ?
C4 C28 1.461(4) . ?
C12 C11 1.416(4) . ?
C12 C13 1.399(4) . ?
C21 C26 1.437(4) . ?
C21 C22 1.392(3) . ?
C5 C10 1.454(4) . ?
C5 C6 1.422(4) . ?
C2 C1 1.394(4) . ?
C2 C19 1.458(3) . ?
C23 C24 1.438(4) . ?
C23 C22 1.397(4) . ?
C23 C29 1.427(4) . ?
C28 C19 1.474(4) . ?
C26 C25 1.380(4) . ?
C24 C25 1.405(3) . ?
C24 C32 1.420(4) . ?
C10 C9 1.430(4) . ?
C10 C11 1.388(4) . ?
C1 C14 1.446(4) . ?
C1 C15 1.434(4) . ?
C14 C18 1.426(4) . ?
C14 C13 1.407(4) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.358(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.365(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.349(4) . ?
C11 H11 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.359(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.363(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.366(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.414(4) . ?
C13 H13 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.420(4) . ?
C31 H31 0.9500 . ?
C17 H17 0.9500 . ?
C17 C16 1.422(4) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?

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 N20 C21 114.6(2) . . ?
C28 N27 C26 114.8(2) . . ?
C4 C3 C12 123.4(2) . . ?
C4 C3 C2 113.2(2) . . ?
C2 C3 C12 123.3(2) . . ?
C3 C4 C28 106.0(2) . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 C28 133.5(2) . . ?
C11 C12 C3 115.8(2) . . ?
C13 C12 C3 116.7(2) . . ?
C13 C12 C11 127.5(2) . . ?
N20 C21 C26 122.1(2) . . ?
N20 C21 C22 119.0(2) . . ?
C22 C21 C26 118.8(2) . . ?
C4 C5 C10 116.8(2) . . ?
C4 C5 C6 124.0(2) . . ?
C6 C5 C10 119.2(2) . . ?
C3 C2 C19 105.3(2) . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 C19 135.4(2) . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 C29 122.7(2) . . ?
C29 C23 C24 118.1(2) . . ?
N27 C28 C4 129.1(2) . . ?
N27 C28 C19 123.6(2) . . ?
C4 C28 C19 107.2(2) . . ?
N27 C26 C21 121.8(2) . . ?
C25 C26 N27 118.4(2) . . ?
C25 C26 C21 119.8(2) . . ?
C25 C24 C23 118.7(2) . . ?
C25 C24 C32 122.1(2) . . ?
C32 C24 C23 119.2(2) . . ?
C9 C10 C5 117.2(2) . . ?
C11 C10 C5 121.7(2) . . ?
C11 C10 C9 121.1(2) . . ?
C2 C1 C14 118.4(2) . . ?
C2 C1 C15 123.0(2) . . ?
C15 C1 C14 118.6(2) . . ?
N20 C19 C2 128.9(2) . . ?
N20 C19 C28 123.0(2) . . ?
C2 C19 C28 108.1(2) . . ?
C18 C14 C1 118.6(2) . . ?
C13 C14 C1 120.9(2) . . ?
C13 C14 C18 120.5(2) . . ?
C21 C22 C23 121.8(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C26 C25 C24 121.7(2) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C1 C15 H15 119.9 . . ?
C16 C15 C1 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C24 C32 H32 119.8 . . ?
C31 C32 C24 120.5(2) . . ?
C31 C32 H32 119.8 . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.7(2) . . ?
C8 C9 H9 119.2 . . ?
C12 C11 H11 119.1 . . ?
C10 C11 C12 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
C23 C29 H29 119.5 . . ?
C30 C29 C23 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C14 C18 H18 119.6 . . ?
C17 C18 C14 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C8 H8 119.5 . . ?
C9 C8 C7 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C32 C31 C30 120.6(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C16 C17 H17 119.8 . . ?
C15 C16 C17 121.3(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?

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
N20 C21 C26 N27 -1.7(4) . . . . ?
N20 C21 C26 C25 177.6(2) . . . . ?
N20 C21 C22 C23 -177.5(2) . . . . ?
N27 C28 C19 N20 -1.3(4) . . . . ?
N27 C28 C19 C2 177.6(2) . . . . ?
N27 C26 C25 C24 179.4(2) . . . . ?
C3 C4 C5 C10 -1.0(3) . . . . ?
C3 C4 C5 C6 -179.0(2) . . . . ?
C3 C4 C28 N27 -176.5(2) . . . . ?
C3 C4 C28 C19 2.1(3) . . . . ?
C3 C12 C11 C10 0.5(4) . . . . ?
C3 C12 C13 C14 -2.3(4) . . . . ?
C3 C2 C1 C14 -0.8(3) . . . . ?
C3 C2 C1 C15 178.7(2) . . . . ?
C3 C2 C19 N20 178.5(2) . . . . ?
C3 C2 C19 C28 -0.3(3) . . . . ?
C4 C3 C12 C11 1.1(4) . . . . ?
C4 C3 C12 C13 -177.8(2) . . . . ?
C4 C3 C2 C1 179.3(2) . . . . ?
C4 C3 C2 C19 1.7(3) . . . . ?
C4 C5 C10 C9 -178.4(2) . . . . ?
C4 C5 C10 C11 2.7(3) . . . . ?
C4 C5 C6 C7 178.7(2) . . . . ?
C4 C28 C19 N20 -180.0(2) . . . . ?
C4 C28 C19 C2 -1.1(3) . . . . ?
C12 C3 C4 C5 -0.9(4) . . . . ?
C12 C3 C4 C28 177.9(2) . . . . ?
C12 C3 C2 C1 -1.1(4) . . . . ?
C12 C3 C2 C19 -178.6(2) . . . . ?
C21 N20 C19 C2 -177.4(2) . . . . ?
C21 N20 C19 C28 1.3(3) . . . . ?
C21 C26 C25 C24 0.0(4) . . . . ?
C5 C4 C28 N27 2.1(5) . . . . ?
C5 C4 C28 C19 -179.4(3) . . . . ?
C5 C10 C9 C8 0.5(4) . . . . ?
C5 C10 C11 C12 -2.5(4) . . . . ?
C5 C6 C7 C8 -1.4(4) . . . . ?
C2 C3 C4 C5 178.8(2) . . . . ?
C2 C3 C4 C28 -2.4(3) . . . . ?
C2 C3 C12 C11 -178.5(2) . . . . ?
C2 C3 C12 C13 2.6(4) . . . . ?
C2 C1 C14 C18 -178.0(2) . . . . ?
C2 C1 C14 C13 1.1(4) . . . . ?
C2 C1 C15 C16 178.5(2) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C23 C24 C32 C31 -0.3(4) . . . . ?
C23 C29 C30 C31 1.1(4) . . . . ?
C28 N27 C26 C21 1.7(3) . . . . ?
C28 N27 C26 C25 -177.7(2) . . . . ?
C28 C4 C5 C10 -179.4(2) . . . . ?
C28 C4 C5 C6 2.6(4) . . . . ?
C26 N27 C28 C4 178.1(2) . . . . ?
C26 N27 C28 C19 -0.2(3) . . . . ?
C26 C21 C22 C23 1.0(4) . . . . ?
C24 C23 C22 C21 -0.3(4) . . . . ?
C24 C23 C29 C30 -1.2(4) . . . . ?
C24 C32 C31 C30 0.1(4) . . . . ?
C10 C5 C6 C7 0.8(4) . . . . ?
C10 C9 C8 C7 -1.1(4) . . . . ?
C1 C2 C19 N20 1.6(5) . . . . ?
C1 C2 C19 C28 -177.3(3) . . . . ?
C1 C14 C18 C17 -1.9(4) . . . . ?
C1 C14 C13 C12 0.5(4) . . . . ?
C1 C15 C16 C17 0.8(4) . . . . ?
C19 N20 C21 C26 0.2(3) . . . . ?
C19 N20 C21 C22 178.6(2) . . . . ?
C19 C2 C1 C14 175.8(2) . . . . ?
C19 C2 C1 C15 -4.7(4) . . . . ?
C14 C1 C15 C16 -1.9(4) . . . . ?
C14 C18 C17 C16 0.8(4) . . . . ?
C22 C21 C26 N27 179.8(2) . . . . ?
C22 C21 C26 C25 -0.8(4) . . . . ?
C22 C23 C24 C25 -0.5(3) . . . . ?
C22 C23 C24 C32 179.7(2) . . . . ?
C22 C23 C29 C30 180.0(2) . . . . ?
C25 C24 C32 C31 179.9(2) . . . . ?
C15 C1 C14 C18 2.5(3) . . . . ?
C15 C1 C14 C13 -178.5(2) . . . . ?
C32 C24 C25 C26 -179.5(2) . . . . ?
C9 C10 C11 C12 178.6(2) . . . . ?
C9 C8 C7 C6 1.6(4) . . . . ?
C11 C12 C13 C14 179.0(2) . . . . ?
C11 C10 C9 C8 179.4(2) . . . . ?
C29 C23 C24 C25 -179.4(2) . . . . ?
C29 C23 C24 C32 0.8(3) . . . . ?
C29 C23 C22 C21 178.5(2) . . . . ?
C29 C30 C31 C32 -0.5(4) . . . . ?
C18 C14 C13 C12 179.6(2) . . . . ?
C18 C17 C16 C15 -0.2(4) . . . . ?
C6 C5 C10 C9 -0.3(3) . . . . ?
C6 C5 C10 C11 -179.2(2) . . . . ?
C13 C12 C11 C10 179.3(2) . . . . ?
C13 C14 C18 C17 179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.099
_oxdiff_exptl_absorpt_empirical_full_min 0.448
####################################################################### 
# 
# 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_20241010test-3-nt-153k
_database_code_depnum_ccdc_archive 'CCDC 2501062'
loop_
_audit_author_name
_audit_author_address
'Mingoo Jin'
;Hokkaido University
Japan
;
_audit_update_record             
;
2025-11-12 deposited with the CCDC.	2026-01-28 downloaded from the CCDC.
;
_audit_creation_date             2024-10-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 N2'
_chemical_formula_sum            'C30 H16 N2'
_chemical_formula_weight         404.45
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   6.4452(3)
_cell_length_b                   18.7153(9)
_cell_length_c                   16.2545(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1960.68(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2337
_cell_measurement_temperature    153
_cell_measurement_theta_max      73.2290
_cell_measurement_theta_min      3.5630
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9945
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.126
_diffrn_reflns_theta_min         3.602
_diffrn_ambient_temperature      153
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  25.00   0.50   10.00    --  -48.77  21.00 -44.00   84
  2  ω    -14.00  25.00   0.50   10.00    --  -48.77  19.00  30.00   78
  3  ω    -14.00  25.00   0.50   10.00    --  -48.77  19.00  90.00   78
  4  ω    -37.00  24.00   0.50   10.00    --  -48.77  37.00  90.00  122
  5  ω    -65.00 -30.00   0.50   15.00    -- -102.00  57.00  30.00   70
  6  ω    -14.00  25.00   0.50   10.00    --  -48.77  19.00-120.00   78
  7  ω    -24.00  18.00   0.50   10.00    --   48.77 -19.00-120.00   84
  8  ω     31.00  69.00   0.50   15.00    --  102.75 -57.00-150.00   76
  9  ω     31.00 107.00   0.50   15.00    --  102.75-105.00 -13.00  152
 10  ω     31.00 126.00   0.50   15.00    --  102.75-144.00 -78.00  190
 11  ω     31.00  69.00   0.50   15.00    --  102.75 -57.00  30.00   76
 12  ω     31.00  69.00   0.50   15.00    --  102.75 -57.00 120.00   76
 13  ω     41.00  70.00   0.50   10.00    --   48.77  37.00  60.00   58
 14  ω   -121.00 -36.00   0.50   10.00    --  -48.77 -57.00 -60.00  170
 15  ω   -175.00 -94.00   0.50   15.00    -- -102.00 -21.00 148.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0404400000
_diffrn_orient_matrix_UB_12      -0.0585458000
_diffrn_orient_matrix_UB_13      0.0631837000
_diffrn_orient_matrix_UB_21      -0.0507666000
_diffrn_orient_matrix_UB_22      0.0743165000
_diffrn_orient_matrix_UB_23      0.0479975000
_diffrn_orient_matrix_UB_31      -0.2299993000
_diffrn_orient_matrix_UB_32      -0.0061279000
_diffrn_orient_matrix_UB_33      -0.0218726000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1256
_reflns_number_total             2029
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.072
_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     148
_refine_ls_number_reflns         2029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0830
_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)+(0.1778P)²+0.1537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2667
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C6(H6), C3(H3), C14(H14), C5(H5), C4(H4), C16(H16), C17(H17)
;
_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
N12 N 0.2983(3) 0.32775(15) 0.48113(13) 0.0550(8) Uani 1 1 d . . . . .
C1 C 0.6277(4) 0.31288(15) 0.40144(15) 0.0441(7) Uani 1 1 d . . . . .
C9 C 0.9221(6) 0.250000 0.33380(19) 0.0414(9) Uani 1 2 d S T P . .
C8 C 1.0056(4) 0.31721(14) 0.31607(15) 0.0429(7) Uani 1 1 d . . . . .
H8 H 1.134574 0.319724 0.287895 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7307(6) 0.250000 0.3777(2) 0.0424(9) Uani 1 2 d S T P . .
C2 C 0.7119(4) 0.37951(15) 0.38367(15) 0.0465(8) Uani 1 1 d . . . . .
C11 C 0.4415(4) 0.28931(16) 0.44606(15) 0.0467(7) Uani 1 1 d . . . . .
C7 C 0.9074(4) 0.38040(15) 0.33807(15) 0.0464(7) Uani 1 1 d . . . . .
C13 C 0.1418(4) 0.2883(2) 0.51918(16) 0.0586(9) Uani 1 1 d . . . . .
C6 C 0.9946(5) 0.44835(16) 0.31843(17) 0.0562(8) Uani 1 1 d . . . . .
H6 H 1.122186 0.450347 0.289237 0.067 Uiso 1 1 calc R U . . .
C3 C 0.6219(5) 0.44572(17) 0.40631(17) 0.0584(9) Uani 1 1 d . . . . .
H3 H 0.494698 0.445925 0.435842 0.070 Uiso 1 1 calc R U . . .
C14 C -0.0175(5) 0.3246(2) 0.55787(17) 0.0727(12) Uani 1 1 d . . . . .
H14 H -0.018791 0.375327 0.556721 0.087 Uiso 1 1 calc R U . . .
C15 C -0.1772(5) 0.2882(2) 0.59876(17) 0.0861(15) Uani 1 1 d . . . . .
C5 C 0.9004(6) 0.50984(18) 0.34030(18) 0.0701(10) Uani 1 1 d . . . . .
H5 H 0.959461 0.554280 0.324533 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7130(6) 0.50876(19) 0.38685(19) 0.0698(10) Uani 1 1 d . . . . .
H4 H 0.651689 0.552379 0.404283 0.084 Uiso 1 1 calc R U . . .
C16 C -0.3409(5) 0.3251(3) 0.6403(2) 0.109(2) Uani 1 1 d . . . . .
H16 H -0.343767 0.375808 0.640704 0.131 Uiso 1 1 calc R U . . .
C17 C -0.4933(6) 0.2873(3) 0.6793(2) 0.143(4) Uani 1 1 d . . . . .
H17 H -0.601076 0.312252 0.706977 0.171 Uiso 1 1 calc R U . . .


_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
N12 C11 1.302(3) . ?
N12 C13 1.395(4) . ?
C1 C10 1.405(3) . ?
C1 C2 1.390(4) . ?
C1 C11 1.470(4) . ?
C9 C8 1.398(3) . ?
C9 C8 1.398(3) 7_565 ?
C9 C10 1.425(5) . ?
C8 H8 0.9500 . ?
C8 C7 1.388(4) . ?
C2 C7 1.462(4) . ?
C2 C3 1.417(4) . ?
C11 C11 1.471(6) 7_565 ?
C7 C6 1.427(4) . ?
C13 C13 1.433(7) 7_565 ?
C13 C14 1.382(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.349(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.355(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(5) . ?
C15 C15 1.429(9) 7_565 ?
C15 C16 1.430(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.425(5) . ?
C4 H4 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.366(7) . ?
C17 C17 1.397(13) 7_565 ?
C17 H17 0.9500 . ?

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 N12 C13 114.5(3) . . ?
C10 C1 C11 105.7(2) . . ?
C2 C1 C10 120.6(3) . . ?
C2 C1 C11 133.7(3) . . ?
C8 C9 C8 128.2(4) 7_565 . ?
C8 C9 C10 115.89(18) . . ?
C8 C9 C10 115.89(18) 7_565 . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.7 . . ?
C1 C10 C1 113.7(3) . 7_565 ?
C1 C10 C9 123.13(17) 7_565 . ?
C1 C10 C9 123.14(17) . . ?
C1 C2 C7 116.9(2) . . ?
C1 C2 C3 124.8(3) . . ?
C3 C2 C7 118.3(3) . . ?
N12 C11 C1 129.0(3) . . ?
N12 C11 C11 123.55(18) . 7_565 ?
C1 C11 C11 107.46(16) . 7_565 ?
C8 C7 C2 120.9(2) . . ?
C8 C7 C6 121.5(3) . . ?
C6 C7 C2 117.6(3) . . ?
N12 C13 C13 121.98(18) . 7_565 ?
C14 C13 N12 118.6(4) . . ?
C14 C13 C13 119.4(2) . 7_565 ?
C7 C6 H6 119.2 . . ?
C5 C6 C7 121.6(3) . . ?
C5 C6 H6 119.2 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(4) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 C15 119.1(2) . 7_565 ?
C14 C15 C16 122.1(5) . . ?
C15 C15 C16 118.9(3) 7_565 . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C17 121.1(3) . 7_565 ?
C16 C17 H17 119.4 . . ?
C17 C17 H17 119.4 7_565 . ?

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
N12 C13 C14 C15 -178.6(2) . . . . ?
C1 C2 C7 C8 -1.8(4) . . . . ?
C1 C2 C7 C6 179.2(2) . . . . ?
C1 C2 C3 C4 -180.0(3) . . . . ?
C9 C8 C7 C2 1.9(4) . . . . ?
C9 C8 C7 C6 -179.2(2) . . . . ?
C8 C9 C8 C7 -179.2(2) 7_565 . . . ?
C8 C9 C10 C1 -179.0(3) . . . 7_565 ?
C8 C9 C10 C1 179.0(3) 7_565 . . . ?
C8 C9 C10 C1 -0.8(5) 7_565 . . 7_565 ?
C8 C9 C10 C1 0.8(5) . . . . ?
C8 C7 C6 C5 -179.5(3) . . . . ?
C10 C1 C2 C7 1.4(4) . . . . ?
C10 C1 C2 C3 -178.8(2) . . . . ?
C10 C1 C11 N12 178.9(3) . . . . ?
C10 C1 C11 C11 -0.5(2) . . . 7_565 ?
C10 C9 C8 C7 -1.3(4) . . . . ?
C2 C1 C10 C1 178.88(16) . . . 7_565 ?
C2 C1 C10 C9 -0.9(5) . . . . ?
C2 C1 C11 N12 1.3(5) . . . . ?
C2 C1 C11 C11 -178.1(3) . . . 7_565 ?
C2 C7 C6 C5 -0.5(4) . . . . ?
C2 C3 C4 C5 2.0(5) . . . . ?
C11 N12 C13 C13 0.2(3) . . . 7_565 ?
C11 N12 C13 C14 -179.8(2) . . . . ?
C11 C1 C10 C1 1.0(4) . . . 7_565 ?
C11 C1 C10 C9 -178.9(3) . . . . ?
C11 C1 C2 C7 178.6(2) . . . . ?
C11 C1 C2 C3 -1.6(5) . . . . ?
C7 C2 C3 C4 -0.2(4) . . . . ?
C7 C6 C5 C4 2.4(5) . . . . ?
C13 N12 C11 C1 -179.5(2) . . . . ?
C13 N12 C11 C11 -0.2(3) . . . 7_565 ?
C13 C13 C14 C15 1.4(3) 7_565 . . . ?
C13 C14 C15 C15 -1.4(3) . . . 7_565 ?
C13 C14 C15 C16 178.9(3) . . . . ?
C6 C5 C4 C3 -3.2(5) . . . . ?
C3 C2 C7 C8 178.3(2) . . . . ?
C3 C2 C7 C6 -0.6(4) . . . . ?
C14 C15 C16 C17 -180.0(3) . . . . ?
C15 C15 C16 C17 0.3(4) 7_565 . . . ?
C15 C16 C17 C17 -0.3(4) . . . 7_565 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.715
_oxdiff_exptl_absorpt_empirical_full_min 0.593
