# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-ap-tcnb-160k-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2347457'
loop_
_audit_author_name
_audit_author_address
'Jun xu'
;Tianjin university 
China
;
_audit_update_record             
;
2024-04-11 deposited with the CCDC.	2024-06-13 downloaded from the CCDC.
;
_audit_creation_date             2024-04-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C10 H2 N4, C5 H6 N2'
_chemical_formula_sum            'C15 H8 N6'
_chemical_formula_weight         272.27
_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           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                   7.24220(10)
_cell_length_b                   15.47710(10)
_cell_length_c                   11.65570(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.6770(10)
_cell_angle_gamma                90
_cell_volume                     1305.04(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14700
_cell_measurement_temperature    160.00(10)
_cell_measurement_theta_max      74.9890
_cell_measurement_theta_min      5.6620
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18831
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.842
_diffrn_reflns_theta_min         5.717
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160.00(10)
_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 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    138.00 163.00   0.50    0.20    --  105.21  87.00-130.00   50
  2  ω     80.00 122.00   0.50    0.20    --  105.21  87.00-130.00   84
  3  ω    -22.00   5.00   0.50    0.05    --   12.00 100.00  -0.45   54
  4  ω    -24.00  19.00   0.50    0.05    --    8.00  96.00  99.39   86
  5  ω     -2.00  23.00   0.50    0.05    --   28.00  93.00 163.32   50
  6  ω     39.00  76.00   0.50    0.05    --   60.00  73.00  44.81   74
  7  ω     36.00  69.00   0.50    0.05    --   60.00  77.00 107.22   66
  8  ω     45.00  72.00   0.50    0.05    --   68.00  77.00 -38.35   54
  9  ω     37.00  67.00   0.50    0.05    --   60.00  76.00 -88.46   60
 10  ω     36.00  70.00   0.50    0.05    --   60.00  78.00-102.58   68
 11  ω     33.00  59.00   0.50    0.05    --   56.00  76.00-158.62   52
 12  ω     45.00  71.00   0.50    0.05    --   68.00  76.00  31.62   52
 13  ω     46.00  72.00   0.50    0.05    --   68.00  76.00  99.17   52
 14  ω     46.00  72.00   0.50    0.05    --   68.00  76.00 152.10   52
 15  ω    115.00 140.00   0.50    0.05    --   68.00  76.00 152.10   50
 16  ω     71.00 127.00   0.50    0.05    --   56.00  74.00  86.98  112
 17  ω     37.00  84.00   0.50    0.05    --   60.00  76.00-127.93   94
 18  ω     36.00  61.00   0.50    0.05    --   56.00  73.00 -40.41   50
 19  ω     34.00  60.00   0.50    0.05    --   56.00  74.00  20.64   52
 20  ω     34.00  60.00   0.50    0.05    --   56.00  74.00  86.98   52
 21  ω     75.00 111.00   0.50    0.05    --   46.47  77.00 150.00   72
 22  ω     28.00  54.00   0.50    0.05    --   46.47  77.00 150.00   52
 23  ω     25.00  77.00   0.50    0.05    --   46.47  77.00  30.00  104
 24  ω     64.00 103.00   0.50    0.20    --  105.21 -77.00 -90.00   78
 25  ω     34.00  59.00   0.50    0.20    --  105.21 -77.00 -90.00   50
 26  ω     42.00  68.00   0.50    0.20    --  105.21 -61.00 -30.00   52
 27  ω     78.00 103.00   0.50    0.20    --  105.21 -77.00  30.00   50
 28  ω     38.00  99.00   0.50    0.20    --  105.21 -77.00  60.00  122
 29  ω    -20.00  38.00   0.50    0.05    --   46.47 -37.00 150.00  116
 30  ω     35.00  67.00   0.50    0.20    --  105.21 -61.00 150.00   64
 31  ω     45.00  70.00   0.50    0.20    --  105.21 -87.00 111.00   50
 32  ω     53.00  78.00   0.50    0.20    --  105.21-125.00 120.00   50
 33  ω     87.00 112.00   0.50    0.20    --  105.21-125.00 120.00   50
 34  ω     72.00 101.00   0.50    0.20    --  105.21 -87.00 111.00   58
 35  ω     39.00 112.00   0.50    0.20    --  105.21-125.00  60.00  146
 36  ω     87.00 112.00   0.50    0.20    --  105.21-125.00 -90.00   50
 37  ω     44.00  74.00   0.50    0.20    --  105.21-125.00 -90.00   60
 38  ω    -24.00  66.00   0.50    0.05    --   46.47 -87.00 111.00  180
 39  ω    -70.00  10.00   0.50    0.05    --  -46.47  87.00-130.00  160
 40  ω   -106.00 -28.00   0.50    0.20    -- -100.00  77.00 -30.00  156
 41  ω    -63.00 -31.00   0.50    0.20    -- -100.00 125.00 -60.00   64
 42  ω    -54.00 -28.00   0.50    0.20    -- -100.00  45.00-180.00   52
 43  ω   -112.00 -85.00   0.50    0.20    -- -100.00 125.00-150.00   54
 44  ω    -83.00 -27.00   0.50    0.20    -- -100.00  87.00-130.00  112
 45  ω   -105.00 -80.00   0.50    0.20    -- -100.00 125.00 -60.00   50
 46  ω   -109.00 -43.00   0.50    0.20    -- -100.00 125.00   0.00  132
 47  ω   -112.00 -66.00   0.50    0.20    -- -100.00 125.00 150.00   92
 48  ω    -61.00 -35.00   0.50    0.05    --  -46.47 -37.00 -30.00   52
 49  ω   -116.00 -89.00   0.50    0.05    --  -46.47 -77.00 -60.00   54
 50  ω   -107.00 -80.00   0.50    0.05    --  -46.47 -77.00   0.00   54
 51  ω    -49.00 -23.00   0.50    0.05    --  -46.47 -77.00   0.00   52
 52  ω    -49.00 -23.00   0.50    0.05    --  -46.47 -77.00 -60.00   52
 53  ω    -41.00 -16.00   0.50    0.05    --  -44.00 -87.00-146.64   50
 54  ω    -41.00 -16.00   0.50    0.05    --  -44.00 -89.00  90.48   50
 55  ω    -41.00 -16.00   0.50    0.05    --  -44.00 -90.00 163.54   50
 56  ω   -146.00-120.00   0.50    0.20    -- -100.00 -87.00 111.00   52
 57  ω   -163.00-113.00   0.50    0.20    --  -92.00 -48.00 -32.84  100
 58  ω   -110.00 -76.00   0.50    0.20    -- -100.00 -77.00-120.00   68
 59  ω   -158.00-132.00   0.50    0.20    -- -100.00 -77.00-120.00   52
 60  ω   -116.00 -78.00   0.50    0.20    -- -100.00 -76.00  23.98   76
 61  ω   -166.00-137.00   0.50    0.20    --  -96.00 -76.00 121.38   58
 62  ω   -168.00-135.00   0.50    0.20    --  -96.00 -76.00 156.40   66
 63  ω   -114.00 -73.00   0.50    0.20    --  -96.00 -76.00 156.40   82
 64  ω   -107.00 -73.00   0.50    0.20    --  -96.00 -76.00 121.38   68
 65  ω    -95.00 -65.00   0.50    0.20    --  -88.00 -75.00  77.11   60
 66  ω    -92.00 -65.00   0.50    0.20    --  -88.00 -75.00  32.03   54
 67  ω    -85.00 -60.00   0.50    0.20    --  -84.00 -76.00   9.97   50
 68  ω   -173.00 -78.00   0.50    0.20    -- -100.00 -75.00   1.61  190
 69  ω   -161.00-134.00   0.50    0.20    --  -88.00 -75.00  77.11   54
 70  ω   -161.00-106.00   0.50    0.20    --  -88.00 -75.00  32.03  110
 71  ω   -143.00-117.00   0.50    0.20    --  -84.00 -76.00   9.97   52
 72  ω    -80.00 -54.00   0.50    0.20    --  -76.00 -74.00 110.54   52
 73  ω    -91.00 -66.00   0.50    0.20    --  -88.00 -74.00 154.57   50
 74  ω    -91.00 -66.00   0.50    0.20    --  -88.00 -73.00  48.09   50
 75  ω   -148.00-122.00   0.50    0.20    --  -88.00 -73.00 -36.46   52
 76  ω    -83.00 -57.00   0.50    0.20    --  -80.00 -74.00-110.88   52
 77  ω    -95.00 -62.00   0.50    0.20    --  -84.00 -74.00-153.42   66
 78  ω   -101.00 -66.00   0.50    0.20    --  -88.00 -73.00-143.99   70
 79  ω    -78.00 -52.00   0.50    0.05    --  -72.00 -73.00 -79.19   52
 80  ω    -92.00 -66.00   0.50    0.20    --  -88.00 -73.00 -77.88   52
 81  ω   -154.00-108.00   0.50    0.20    --  -88.00 -73.00-143.99   92
 82  ω   -126.00 -79.00   0.50    0.20    -- -100.00 -72.00 -71.00   94
 83  ω    -88.00 -62.00   0.50    0.20    --  -84.00 -74.00 -35.47   52
 84  ω    -99.00 -68.00   0.50    0.20    --  -88.00 -73.00 -36.46   62
 85  ω   -169.00-134.00   0.50    0.20    -- -100.00 -72.00 -71.00   70
 86  ω    -84.00 -59.00   0.50    0.20    --  -80.00 -71.00 -82.61   50
 87  ω    -81.00 -55.00   0.50    0.20    --  -76.00 -72.00 -29.64   52
 88  ω   -126.00 -71.00   0.50    0.20    --  -92.00 -71.00   2.88  110
 89  ω   -167.00 -79.00   0.50    0.20    -- -100.00 -69.00 -47.93  176
 90  ω    -90.00 -47.00   0.50    0.05    --  -68.00 -69.00-146.42   86
 91  ω    -77.00 -51.00   0.50    0.05    --  -72.00 -69.00  60.26   52
 92  ω    -87.00 -62.00   0.50    0.20    --  -84.00 -72.00 111.42   50
 93  ω    -84.00 -58.00   0.50    0.20    --  -80.00 -73.00 177.53   52
 94  ω   -145.00-105.00   0.50    0.20    --  -84.00 -72.00 111.42   80
 95  ω   -118.00 -76.00   0.50    0.20    --  -96.00 -67.00  56.19   84
 96  ω    -80.00 -49.00   0.50    0.05    --  -68.00 -65.00  24.09   62
 97  ω   -162.00 -72.00   0.50    0.20    --  -92.00 -67.00  82.51  180
 98  ω   -159.00 -71.00   0.50    0.20    --  -88.00 -64.00 173.41  176
 99  ω    -90.00 -65.00   0.50    0.20    --  -84.00 -64.00 176.75   50
100  ω   -140.00-114.00   0.50    0.20    --  -84.00 -64.00 176.75   52
101  ω    -97.00 -72.00   0.50    0.20    --  -92.00 -67.00 -50.65   50
102  ω    -98.00 -64.00   0.50    0.20    --  -84.00 -68.00-117.20   68
103  ω    -91.00 -65.00   0.50    0.20    --  -84.00 -64.00 -62.55   52
104  ω    -74.00 -48.00   0.50    0.05    --  -68.00 -68.00 -47.29   52
105  ω    -96.00 -71.00   0.50    0.20    --  -88.00 -63.00  80.79   50
106  ω    -89.00 -64.00   0.50    0.20    --  -80.00 -62.00  80.02   50
107  ω    -97.00 -71.00   0.50    0.20    --  -88.00 -62.00 151.04   52
108  ω   -159.00-127.00   0.50    0.20    --  -88.00 -62.00 151.04   64
109  ω   -172.00 -98.00   0.50    0.20    -- -100.00 -61.00  60.00  148
110  ω   -161.00-136.00   0.50    0.20    --  -96.00 -54.00 111.16   50
111  ω   -172.00 -82.00   0.50    0.20    -- -100.00 -61.00 -93.12  180
112  ω   -112.00 -81.00   0.50    0.20    --  -96.00 -59.00-122.66   62
113  ω   -163.00 -88.00   0.50    0.20    -- -100.00 -61.00-150.00  150
114  ω   -163.00-119.00   0.50    0.20    --  -96.00 -59.00-122.66   88
115  ω   -133.00 -82.00   0.50    0.20    --  -96.00 -54.00 111.16  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0989600000
_diffrn_orient_matrix_UB_12      -0.0878757000
_diffrn_orient_matrix_UB_13      0.0122031000
_diffrn_orient_matrix_UB_21      0.0285756000
_diffrn_orient_matrix_UB_22      0.0148433000
_diffrn_orient_matrix_UB_23      0.1303114000
_diffrn_orient_matrix_UB_31      -0.1863967000
_diffrn_orient_matrix_UB_32      -0.0443350000
_diffrn_orient_matrix_UB_33      0.0193849000
_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                1288
_reflns_number_total             1324
_reflns_odcompleteness_completeness 99.84
_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 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1324
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0291
_refine_ls_restrained_S_all      1.115
_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)+(0.0384P)²+0.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: N27(0.5) C9(0.5) H9(0.5) C5(0.5) H5(0.5) C21(0.5) C23(0.5)
 H23(0.5) N25(0.5) C2(0.5) H27A(0.5) H27B(0.5) H2(0.5)
 Fixed X: C9(0.99038)
 Fixed Y: C9(0.43816)
 Fixed Z: C9(0.24798)
3.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_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
N24 N 0.64856(13) 0.12552(6) 0.39490(7) 0.0435(2) Uani 1 1 d . . . . .
N16 N 0.63393(14) 0.57079(6) 0.40389(8) 0.0488(3) Uani 1 1 d . . . . .
C20 C 0.54768(11) 0.27151(5) 0.30383(7) 0.0279(2) Uani 1 1 d . . . . .
C14 C 0.59302(12) 0.34903(5) 0.35846(7) 0.0304(2) Uani 1 1 d . . . . .
H14 H 0.655505 0.349052 0.431957 0.036 Uiso 1 1 calc R U . . .
C18 C 0.54601(12) 0.42632(5) 0.30446(7) 0.0297(2) Uani 1 1 d . . . . .
C26 C 0.60161(12) 0.19052(6) 0.35624(7) 0.0328(2) Uani 1 1 d . . . . .
C29 C 0.59428(13) 0.50676(6) 0.35993(8) 0.0360(2) Uani 1 1 d . . . . .
N27 N 0.8384(2) 0.26639(11) 0.04442(14) 0.0367(4) Uani 0.5 1 d . . P A -1
C9 C 0.990380 0.438160 0.247980 0.0355(3) Uani 0.5 1 d S . P A -1
H9 H 0.991239 0.499195 0.256626 0.043 Uiso 0.5 1 calc R U P A -1
C5 C 0.9207(10) 0.3999(5) 0.1430(6) 0.0272(10) Uani 0.5 1 d . . P A -1
H5 H 0.880(5) 0.4333(19) 0.086(4) 0.033 Uiso 0.5 1 d . U P B -1
C21 C 0.9108(6) 0.3102(4) 0.1385(4) 0.0285(9) Uani 0.5 1 d . . P A -1
C23 C 0.9818(14) 0.26451(14) 0.2358(10) 0.0325(17) Uani 0.5 1 d . . P A -1
H23 H 0.983(5) 0.2016(12) 0.234(2) 0.039 Uiso 0.5 1 d . U P C -1
N25 N 1.0521(6) 0.3006(3) 0.3317(4) 0.0332(9) Uani 0.5 1 d . . P A -1
C2 C 1.0544(12) 0.3875(7) 0.3340(7) 0.0370(14) Uani 0.5 1 d . . P A -1
H27A H 0.827(4) 0.2076(19) 0.049(2) 0.044 Uiso 0.5 1 d . U P D -1
H27B H 0.773(4) 0.2951(17) -0.008(2) 0.044 Uiso 0.5 1 d . U P E -1
H2 H 1.113(6) 0.414(2) 0.414(4) 0.044 Uiso 0.5 1 d . U P F -1


_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
N24 C26 1.1472(13) . ?
N16 C29 1.1460(13) . ?
C20 C20 1.4039(16) 2_655 ?
C20 C14 1.3904(11) . ?
C20 C26 1.4405(12) . ?
C14 H14 0.9500 . ?
C14 C18 1.3867(12) . ?
C18 C18 1.4061(17) 2_655 ?
C18 C29 1.4384(12) . ?
N27 C21 1.373(6) . ?
N27 H27A 0.92(3) . ?
N27 H27B 0.88(3) . ?
C9 H9 0.9500 . ?
C9 C5 1.430(7) . ?
C9 C2 1.338(11) . ?
C5 H5 0.88(4) . ?
C5 C21 1.391(11) . ?
C21 C23 1.413(7) . ?
C23 H23 0.974(18) . ?
C23 N25 1.330(7) . ?
N25 C2 1.346(12) . ?
C2 H2 1.09(5) . ?

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
C20 C20 C26 119.43(5) 2_655 . ?
C14 C20 C20 120.34(5) . 2_655 ?
C14 C20 C26 120.22(7) . . ?
C20 C14 H14 120.4 . . ?
C18 C14 C20 119.27(8) . . ?
C18 C14 H14 120.4 . . ?
C14 C18 C18 120.38(5) . 2_655 ?
C14 C18 C29 119.56(8) . . ?
C18 C18 C29 120.06(5) 2_655 . ?
N24 C26 C20 177.61(10) . . ?
N16 C29 C18 179.54(11) . . ?
C21 N27 H27A 118.8(17) . . ?
C21 N27 H27B 118.9(16) . . ?
H27A N27 H27B 119(2) . . ?
C5 C9 H9 120.2 . . ?
C2 C9 H9 120.2 . . ?
C2 C9 C5 119.7(2) . . ?
C9 C5 H5 120(2) . . ?
C21 C5 C9 117.4(4) . . ?
C21 C5 H5 123(2) . . ?
N27 C21 C5 122.7(4) . . ?
N27 C21 C23 120.3(5) . . ?
C5 C21 C23 117.0(4) . . ?
C21 C23 H23 119.3(16) . . ?
N25 C23 C21 125.11(18) . . ?
N25 C23 H23 115.5(16) . . ?
C23 N25 C2 116.1(5) . . ?
C9 C2 N25 124.6(5) . . ?
C9 C2 H2 122(2) . . ?
N25 C2 H2 113(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
C20 C20 C14 C18 -1.18(15) 2_655 . . . ?
C20 C14 C18 C18 -0.18(15) . . . 2_655 ?
C20 C14 C18 C29 -179.33(8) . . . . ?
C26 C20 C14 C18 177.53(8) . . . . ?
N27 C21 C23 N25 -178.9(8) . . . . ?
C9 C5 C21 N27 176.9(4) . . . . ?
C9 C5 C21 C23 -4.0(10) . . . . ?
C5 C9 C2 N25 -2.8(13) . . . . ?
C5 C21 C23 N25 1.9(15) . . . . ?
C21 C23 N25 C2 -0.1(15) . . . . ?
C23 N25 C2 C9 0.6(12) . . . . ?
C2 C9 C5 C21 4.5(12) . . . . ?

_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 5.043
_oxdiff_exptl_absorpt_empirical_full_min 0.594
