# Supplementary Information (SI) 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_taiyuan0802_4_2_auto
_database_code_depnum_ccdc_archive 'CCDC 2349041'
loop_
_audit_author_name
_audit_author_address
'Long Wang'
;Taiyuan
China
;
_audit_update_record             
;
2024-04-17 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2023-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 N3'
_chemical_formula_sum            'C31 H23 N3'
_chemical_formula_weight         437.52
_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                   9.9644(3)
_cell_length_b                   10.5293(4)
_cell_length_c                   13.1479(4)
_cell_angle_alpha                66.575(3)
_cell_angle_beta                 86.720(3)
_cell_angle_gamma                68.737(3)
_cell_volume                     1173.48(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10229
_cell_measurement_temperature    303.68(10)
_cell_measurement_theta_max      75.7810
_cell_measurement_theta_min      3.6650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13931
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.097
_diffrn_reflns_theta_min         3.683
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      303.68(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 116.00   0.50    0.05    --   46.61  60.00  88.00  170
  2  ω     95.00 171.00   0.50    0.06    --  104.21  45.00 150.00  152
  3  ω     90.00 169.00   0.50    0.06    --  104.21  60.00  88.00  158
  4  ω    117.00 175.00   0.50    0.06    --  104.21  30.00-120.00  116
  5  ω     96.00 174.00   0.50    0.06    --  104.21  30.00-150.00  156
  6  ω    -25.00  17.00   0.50    0.05    --   46.61 -19.00 -60.00   84
  7  ω    -23.00   7.00   0.50    0.05    --   46.61 -60.00 -51.00   60
  8  ω     36.00  61.00   0.50    0.06    --  104.21 -61.00  90.00   50
  9  ω     39.00  64.00   0.50    0.06    --  104.21 -60.00 -51.00   50
 10  ω     76.00 101.00   0.50    0.06    --  104.21 -94.00-120.00   50
 11  ω     72.00 103.00   0.50    0.06    --  104.21-125.00-180.00   62
 12  ω     35.00  69.00   0.50    0.06    --  104.21-125.00-180.00   68
 13  ω     65.00 112.00   0.50    0.06    --  104.21-125.00 -90.00   94
 14  ω     72.00 102.00   0.50    0.06    --  104.21 -94.00 -90.00   60
 15  ω     41.00  66.00   0.50    0.06    --  104.21 -94.00-120.00   50
 16  ω     32.00  68.00   0.50    0.06    --  104.21 -94.00 -90.00   72
 17  ω     76.00 111.00   0.50    0.06    --  104.21-125.00   0.00   70
 18  ω     36.00  71.00   0.50    0.06    --  104.21-125.00   0.00   70
 19  ω     44.00  95.00   0.50    0.06    --  104.21 -94.00   0.00  102
 20  ω     65.00 110.00   0.50    0.06    --  104.21-125.00  90.00   90
 21  ω    -55.00  23.00   0.50    0.05    --  -46.61  60.00  88.00  156
 22  ω    -59.00 -34.00   0.50    0.06    -- -102.00 125.00 120.00   50
 23  ω    -90.00 -50.00   0.50    0.05    --  -46.61 125.00  30.00   80
 24  ω    -42.00 -16.00   0.50    0.05    --  -46.61 125.00  30.00   52
 25  ω   -112.00 -63.00   0.50    0.06    -- -102.00 125.00 120.00   98
 26  ω   -108.00 -76.00   0.50    0.06    -- -102.00 109.00  80.34   64
 27  ω     -6.00  29.00   0.50    0.05    --  -46.61  19.00-120.00   70
 28  ω    -36.00   6.00   0.50    0.05    --  -46.61  37.00-120.00   84
 29  ω    -98.00 -29.00   0.50    0.06    -- -102.00  77.00-120.00  138
 30  ω    -68.00 -32.00   0.50    0.06    -- -102.00  61.00 -60.00   72
 31  ω    -59.00 -33.00   0.50    0.06    -- -102.00  60.00  88.00   52
 32  ω    -66.00 -33.00   0.50    0.06    -- -102.00  77.00 150.00   66
 33  ω   -103.00 -75.00   0.50    0.06    -- -102.00  77.00 150.00   56
 34  ω   -109.00 -69.00   0.50    0.05    --  -46.61 -60.00 -51.00   80
 35  ω   -147.00 -86.00   0.50    0.06    -- -102.00 -61.00  60.00  122
 36  ω   -175.00 -85.00   0.50    0.06    -- -102.00 -61.00  30.00  180
 37  ω   -169.00-134.00   0.50    0.06    -- -102.00 -60.00 -51.00   70
 38  ω   -128.00 -87.00   0.50    0.06    -- -102.00 -60.00 -51.00   82
 39  ω    -66.00 -40.00   0.50    0.05    --  -46.61 -60.00 -51.00   52
;
_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      0.1098228000
_diffrn_orient_matrix_UB_12      0.0225486000
_diffrn_orient_matrix_UB_13      -0.0862928000
_diffrn_orient_matrix_UB_21      -0.0639015000
_diffrn_orient_matrix_UB_22      0.1688762000
_diffrn_orient_matrix_UB_23      -0.0299152000
_diffrn_orient_matrix_UB_31      0.1080086000
_diffrn_orient_matrix_UB_32      -0.0213836000
_diffrn_orient_matrix_UB_33      0.0901960000
_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                4142
_reflns_number_total             4680
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.162
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.0150(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.067
_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)+(0.0576P)²+0.1339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1095
_refine_ls_wR_factor_ref         0.1125
_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), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.81391(11) 0.66503(10) 0.36593(8) 0.0441(2) Uani 1 1 d . . . . .
N2 N 0.76401(11) 0.80098(10) 0.37238(8) 0.0454(2) Uani 1 1 d . . . . .
N3 N 0.68886(12) 0.19994(11) 0.70204(8) 0.0535(3) Uani 1 1 d . . . . .
C1 C 0.78702(12) 0.54529(12) 0.45165(9) 0.0431(2) Uani 1 1 d . . . . .
C2 C 0.66305(13) 0.57711(13) 0.50599(10) 0.0494(3) Uani 1 1 d . . . . .
H2 H 0.600700 0.675408 0.486830 0.059 Uiso 1 1 calc R U . . .
C3 C 0.63279(14) 0.46273(13) 0.58825(10) 0.0501(3) Uani 1 1 d . . . . .
H3 H 0.549774 0.484799 0.624203 0.060 Uiso 1 1 calc R U . . .
C4 C 0.72424(13) 0.31519(13) 0.61824(9) 0.0463(3) Uani 1 1 d . . . . .
C5 C 0.84988(14) 0.28450(13) 0.56560(10) 0.0508(3) Uani 1 1 d . . . . .
H5 H 0.913347 0.186353 0.585989 0.061 Uiso 1 1 calc R U . . .
C6 C 0.88135(13) 0.39897(13) 0.48296(10) 0.0483(3) Uani 1 1 d . . . . .
H6 H 0.965901 0.377365 0.448591 0.058 Uiso 1 1 calc R U . . .
C7 C 0.87507(12) 0.67331(12) 0.26834(9) 0.0419(2) Uani 1 1 d . . . . .
C8 C 0.93179(14) 0.56825(13) 0.22177(10) 0.0505(3) Uani 1 1 d . . . . .
H8 H 0.938314 0.470180 0.259754 0.061 Uiso 1 1 calc R U . . .
C9 C 0.97720(14) 0.61657(14) 0.11773(11) 0.0565(3) Uani 1 1 d . . . . .
H9 H 1.016270 0.549024 0.085058 0.068 Uiso 1 1 calc R U . . .
C10 C 0.96681(14) 0.76404(15) 0.05896(10) 0.0559(3) Uani 1 1 d . . . . .
H10 H 0.998638 0.792306 -0.011590 0.067 Uiso 1 1 calc R U . . .
C11 C 0.91036(13) 0.86758(13) 0.10386(10) 0.0498(3) Uani 1 1 d . . . . .
H11 H 0.902561 0.965820 0.064361 0.060 Uiso 1 1 calc R U . . .
C12 C 0.86480(12) 0.82144(11) 0.21075(9) 0.0418(2) Uani 1 1 d . . . . .
C13 C 0.79486(12) 0.89448(12) 0.28110(9) 0.0429(3) Uani 1 1 d . . . . .
C14 C 0.75722(13) 1.05100(12) 0.26354(9) 0.0451(3) Uani 1 1 d . . . . .
C15 C 0.62215(14) 1.13223(14) 0.28466(11) 0.0565(3) Uani 1 1 d . . . . .
H15 H 0.554475 1.087673 0.309807 0.068 Uiso 1 1 calc R U . . .
C16 C 0.58785(17) 1.27869(15) 0.26852(14) 0.0686(4) Uani 1 1 d . . . . .
H16 H 0.497109 1.332276 0.282686 0.082 Uiso 1 1 calc R U . . .
C17 C 0.68717(19) 1.34594(15) 0.23158(14) 0.0719(4) Uani 1 1 d . . . . .
H17 H 0.663780 1.444593 0.220846 0.086 Uiso 1 1 calc R U . . .
C18 C 0.82162(18) 1.26596(16) 0.21059(13) 0.0682(4) Uani 1 1 d . . . . .
H18 H 0.888951 1.311031 0.185648 0.082 Uiso 1 1 calc R U . . .
C19 C 0.85688(15) 1.11930(14) 0.22640(11) 0.0551(3) Uani 1 1 d . . . . .
H19 H 0.947755 1.066211 0.212092 0.066 Uiso 1 1 calc R U . . .
C20 C 0.62418(13) 0.22436(13) 0.79564(9) 0.0482(3) Uani 1 1 d . . . . .
C21 C 0.68169(16) 0.28288(16) 0.85139(11) 0.0619(3) Uani 1 1 d . . . . .
H21 H 0.761269 0.308796 0.826863 0.074 Uiso 1 1 calc R U . . .
C22 C 0.62074(19) 0.3029(2) 0.94375(13) 0.0772(4) Uani 1 1 d . . . . .
H22 H 0.659181 0.342892 0.980887 0.093 Uiso 1 1 calc R U . . .
C23 C 0.50334(19) 0.2638(2) 0.98109(12) 0.0792(5) Uani 1 1 d . . . . .
H23 H 0.463823 0.275700 1.044026 0.095 Uiso 1 1 calc R U . . .
C24 C 0.44530(17) 0.20752(18) 0.92530(13) 0.0709(4) Uani 1 1 d . . . . .
H24 H 0.365710 0.181795 0.950147 0.085 Uiso 1 1 calc R U . . .
C25 C 0.50410(15) 0.18858(15) 0.83216(11) 0.0570(3) Uani 1 1 d . . . . .
H25 H 0.463024 0.151735 0.793902 0.068 Uiso 1 1 calc R U . . .
C26 C 0.71517(13) 0.06291(13) 0.69441(10) 0.0479(3) Uani 1 1 d . . . . .
C27 C 0.74655(14) -0.06740(14) 0.79082(11) 0.0562(3) Uani 1 1 d . . . . .
H27 H 0.751791 -0.064156 0.860092 0.067 Uiso 1 1 calc R U . . .
C28 C 0.76998(16) -0.20156(15) 0.78437(14) 0.0679(4) Uani 1 1 d . . . . .
H28 H 0.789870 -0.287515 0.849513 0.081 Uiso 1 1 calc R U . . .
C29 C 0.76429(16) -0.20967(16) 0.68312(15) 0.0713(4) Uani 1 1 d . . . . .
H29 H 0.780500 -0.300300 0.679277 0.086 Uiso 1 1 calc R U . . .
C30 C 0.73429(17) -0.08182(17) 0.58765(14) 0.0698(4) Uani 1 1 d . . . . .
H30 H 0.731227 -0.086410 0.518671 0.084 Uiso 1 1 calc R U . . .
C31 C 0.70852(16) 0.05396(15) 0.59259(11) 0.0589(3) Uani 1 1 d . . . . .
H31 H 0.686591 0.139718 0.527097 0.071 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
N1 N2 1.3708(12) . ?
N1 C1 1.4186(13) . ?
N1 C7 1.3731(14) . ?
N2 C13 1.3197(14) . ?
N3 C4 1.4189(14) . ?
N3 C20 1.4271(15) . ?
N3 C26 1.4136(15) . ?
C1 C2 1.3920(16) . ?
C1 C6 1.3843(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.3790(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.3880(17) . ?
C4 C5 1.3914(17) . ?
C5 H5 0.9300 . ?
C5 C6 1.3876(15) . ?
C6 H6 0.9300 . ?
C7 C8 1.4012(15) . ?
C7 C12 1.4038(14) . ?
C8 H8 0.9300 . ?
C8 C9 1.3703(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.3990(18) . ?
C10 H10 0.9300 . ?
C10 C11 1.3720(17) . ?
C11 H11 0.9300 . ?
C11 C12 1.4004(15) . ?
C12 C13 1.4269(15) . ?
C13 C14 1.4729(14) . ?
C14 C15 1.3896(17) . ?
C14 C19 1.3875(16) . ?
C15 H15 0.9300 . ?
C15 C16 1.3805(18) . ?
C16 H16 0.9300 . ?
C16 C17 1.377(2) . ?
C17 H17 0.9300 . ?
C17 C18 1.380(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.3823(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.3815(18) . ?
C20 C25 1.3862(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.366(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.3922(16) . ?
C26 C31 1.3858(18) . ?
C27 H27 0.9300 . ?
C27 C28 1.3824(19) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.373(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.3855(19) . ?
C31 H31 0.9300 . ?

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
N2 N1 C1 118.31(9) . . ?
N2 N1 C7 110.99(8) . . ?
C7 N1 C1 130.51(9) . . ?
C13 N2 N1 106.79(9) . . ?
C4 N3 C20 118.79(9) . . ?
C26 N3 C4 121.63(9) . . ?
C26 N3 C20 119.57(9) . . ?
C2 C1 N1 118.67(10) . . ?
C6 C1 N1 121.71(10) . . ?
C6 C1 C2 119.61(10) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.93(11) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.06(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 N3 119.67(11) . . ?
C3 C4 C5 118.68(10) . . ?
C5 C4 N3 121.65(11) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.62(11) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.06(11) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N1 C7 C8 131.99(10) . . ?
N1 C7 C12 106.45(9) . . ?
C8 C7 C12 121.45(10) . . ?
C7 C8 H8 121.5 . . ?
C9 C8 C7 116.97(11) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 118.9 . . ?
C8 C9 C10 122.26(11) . . ?
C10 C9 H9 118.9 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.98(11) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.25(11) . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C13 104.88(9) . . ?
C11 C12 C7 120.07(10) . . ?
C11 C12 C13 134.87(10) . . ?
N2 C13 C12 110.88(9) . . ?
N2 C13 C14 120.25(10) . . ?
C12 C13 C14 128.87(10) . . ?
C15 C14 C13 120.69(10) . . ?
C19 C14 C13 120.36(11) . . ?
C19 C14 C15 118.95(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.39(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.41(14) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.56(12) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.44(13) . . ?
C19 C18 H18 119.8 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.26(13) . . ?
C18 C19 H19 119.9 . . ?
C21 C20 N3 120.15(11) . . ?
C21 C20 C25 119.33(12) . . ?
C25 C20 N3 120.52(11) . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.90(14) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.41(15) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.76(14) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.42(14) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.15(13) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 N3 120.04(11) . . ?
C31 C26 N3 121.74(11) . . ?
C31 C26 C27 118.21(12) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 C26 120.51(13) . . ?
C28 C27 H27 119.7 . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.91(13) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.92(13) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 119.5 . . ?
C29 C30 C31 120.94(14) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.49(13) . . ?
C30 C31 H31 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C13 C12 0.91(13) . . . . ?
N1 N2 C13 C14 -178.89(10) . . . . ?
N1 C1 C2 C3 178.82(10) . . . . ?
N1 C1 C6 C5 -178.65(10) . . . . ?
N1 C7 C8 C9 175.98(12) . . . . ?
N1 C7 C12 C11 -176.05(10) . . . . ?
N1 C7 C12 C13 -0.11(12) . . . . ?
N2 N1 C1 C2 29.84(15) . . . . ?
N2 N1 C1 C6 -149.45(11) . . . . ?
N2 N1 C7 C8 -175.55(12) . . . . ?
N2 N1 C7 C12 0.67(12) . . . . ?
N2 C13 C14 C15 -44.98(16) . . . . ?
N2 C13 C14 C19 134.50(12) . . . . ?
N3 C4 C5 C6 179.25(11) . . . . ?
N3 C20 C21 C22 -178.39(13) . . . . ?
N3 C20 C25 C24 177.65(12) . . . . ?
N3 C26 C27 C28 178.88(12) . . . . ?
N3 C26 C31 C30 -179.76(13) . . . . ?
C1 N1 N2 C13 -176.51(9) . . . . ?
C1 N1 C7 C8 -0.7(2) . . . . ?
C1 N1 C7 C12 175.48(11) . . . . ?
C1 C2 C3 C4 0.00(19) . . . . ?
C2 C1 C6 C5 2.07(18) . . . . ?
C2 C3 C4 N3 -179.04(11) . . . . ?
C2 C3 C4 C5 1.66(18) . . . . ?
C3 C4 C5 C6 -1.46(18) . . . . ?
C4 N3 C20 C21 -47.19(17) . . . . ?
C4 N3 C20 C25 133.38(12) . . . . ?
C4 N3 C26 C27 149.30(12) . . . . ?
C4 N3 C26 C31 -31.72(18) . . . . ?
C4 C5 C6 C1 -0.39(19) . . . . ?
C6 C1 C2 C3 -1.88(18) . . . . ?
C7 N1 N2 C13 -0.99(12) . . . . ?
C7 N1 C1 C2 -144.66(12) . . . . ?
C7 N1 C1 C6 36.06(18) . . . . ?
C7 C8 C9 C10 -0.66(19) . . . . ?
C7 C12 C13 N2 -0.51(13) . . . . ?
C7 C12 C13 C14 179.27(11) . . . . ?
C8 C7 C12 C11 0.66(17) . . . . ?
C8 C7 C12 C13 176.60(11) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C10 C11 C12 0.70(19) . . . . ?
C10 C11 C12 C7 -1.12(17) . . . . ?
C10 C11 C12 C13 -175.57(13) . . . . ?
C11 C12 C13 N2 174.53(12) . . . . ?
C11 C12 C13 C14 -5.7(2) . . . . ?
C12 C7 C8 C9 0.23(18) . . . . ?
C12 C13 C14 C15 135.26(13) . . . . ?
C12 C13 C14 C19 -45.26(18) . . . . ?
C13 C14 C15 C16 179.69(12) . . . . ?
C13 C14 C19 C18 -179.62(12) . . . . ?
C14 C15 C16 C17 -0.2(2) . . . . ?
C15 C14 C19 C18 -0.14(19) . . . . ?
C15 C16 C17 C18 0.1(2) . . . . ?
C16 C17 C18 C19 0.0(2) . . . . ?
C17 C18 C19 C14 0.0(2) . . . . ?
C19 C14 C15 C16 0.20(19) . . . . ?
C20 N3 C4 C3 -37.56(16) . . . . ?
C20 N3 C4 C5 141.72(12) . . . . ?
C20 N3 C26 C27 -31.17(17) . . . . ?
C20 N3 C26 C31 147.81(13) . . . . ?
C20 C21 C22 C23 0.4(2) . . . . ?
C21 C20 C25 C24 -1.8(2) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C20 1.1(2) . . . . ?
C25 C20 C21 C22 1.0(2) . . . . ?
C26 N3 C4 C3 141.97(12) . . . . ?
C26 N3 C4 C5 -38.75(17) . . . . ?
C26 N3 C20 C21 133.27(13) . . . . ?
C26 N3 C20 C25 -46.16(17) . . . . ?
C26 C27 C28 C29 0.7(2) . . . . ?
C27 C26 C31 C30 -0.8(2) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C28 C29 C30 C31 -0.7(2) . . . . ?
C29 C30 C31 C26 1.2(2) . . . . ?
C31 C26 C27 C28 -0.14(19) . . . . ?

_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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.435
