#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233721.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233721
loop_
_publ_author_name
'Carrie Y. K. Chan'
'Jacky W. Y. Lam'
'Zujin Zhao'
'Shuming Chen'
'Ping Lu'
'Herman H. Y. Sung'
'Hoi Sing Kwok'
'Yuguang Ma'
'Ian D. Williams'
'Ben Zhong Tang'
_publ_section_title
;
 Aggregation-induced emission, mechanochromism and blue
 electroluminescence of carbazole and triphenylamine-substituted ethenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4320
_journal_page_last               4327
_journal_paper_doi               10.1039/C4TC00097H
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C38 H29 N'
_chemical_formula_sum            'C38 H29 N'
_chemical_formula_weight         499.62
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                98.178(4)
_cell_angle_beta                 98.136(5)
_cell_angle_gamma                108.704(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9230(6)
_cell_length_b                   11.5156(6)
_cell_length_c                   12.0082(7)
_cell_measurement_reflns_used    5528
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.3422
_cell_measurement_theta_min      3.7921
_cell_volume                     1387.63(14)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'smtbx-flip (Bourhis, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   47.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 36
#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 46
#__ type_ start__ end____ width___ exp.time_
  3 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000   30.0000 100
#__ type_ start__ end____ width___ exp.time_
  4 omega   82.00  117.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   96.0000   63.0000 35
#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 42
#__ type_ start__ end____ width___ exp.time_
  6 omega  -86.00  -43.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -57.0000   31.0000 43
#__ type_ start__ end____ width___ exp.time_
  7 omega  -83.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   50.0000 -180.0000 88
#__ type_ start__ end____ width___ exp.time_
  8 omega -107.00  -28.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  111.0000  -90.0000 79
#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 29
#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   83.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000   30.0000 43
#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00  124.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000    0.0000 86
#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 26
#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 33
#__ type_ start__ end____ width___ exp.time_
 14 omega   60.00  161.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000  -90.0000 101
#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   75.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  120.0000 30
#__ type_ start__ end____ width___ exp.time_
 16 omega   38.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -180.0000 32
#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   74.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -30.0000 34
#__ type_ start__ end____ width___ exp.time_
 18 omega   49.00   82.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 33
#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  126.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 48
#__ type_ start__ end____ width___ exp.time_
 20 omega  137.00  175.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   25.0000  150.0000 38
#__ type_ start__ end____ width___ exp.time_
 21 omega   42.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 30
#__ type_ start__ end____ width___ exp.time_
 22 omega   43.00   69.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 26
#__ type_ start__ end____ width___ exp.time_
 23 omega   38.00  129.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000  135.0000 91
#__ type_ start__ end____ width___ exp.time_
 24 omega   40.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -103.0000 72
#__ type_ start__ end____ width___ exp.time_
 25 omega  -30.00   70.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000    0.0000 100
#__ type_ start__ end____ width___ exp.time_
 26 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000  150.0000 100
#__ type_ start__ end____ width___ exp.time_
 27 omega -125.00  -25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -77.0000 -120.0000 100
#__ type_ start__ end____ width___ exp.time_
 28 omega  -30.00   -5.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000   90.0000 25
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0691900000
_diffrn_orient_matrix_UB_12      0.0727287000
_diffrn_orient_matrix_UB_13      0.1227662000
_diffrn_orient_matrix_UB_21      0.1263635000
_diffrn_orient_matrix_UB_22      -0.0260849000
_diffrn_orient_matrix_UB_23      -0.0179280000
_diffrn_orient_matrix_UB_31      0.0483421000
_diffrn_orient_matrix_UB_32      0.1216992000
_diffrn_orient_matrix_UB_33      -0.0458573000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9505
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.49
_diffrn_reflns_theta_min         3.80
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0819P)²+0.2579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                4406
_reflns_number_total             4949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_cell_volume        1387.63(13)
_cod_database_code               7233721
_reflns_odcompleteness_completeness 65.32
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     68.13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.29174(13) 0.17389(11) 0.94189(11) 0.0407(3) Uani 1 1 d . . .
C1 C 0.56796(13) 0.26922(11) 0.57489(11) 0.0310(3) Uani 1 1 d . . .
C2 C 0.49956(14) 0.25494(12) 0.46717(11) 0.0319(3) Uani 1 1 d . . .
C11 C 0.50017(13) 0.23907(12) 0.67235(11) 0.0297(3) Uani 1 1 d . . .
C12 C 0.40274(14) 0.12357(12) 0.66690(12) 0.0342(3) Uani 1 1 d . . .
H12 H 0.3823 0.0589 0.6013 0.041 Uiso 1 1 calc R . .
C13 C 0.33555(13) 0.10204(12) 0.75584(12) 0.0343(3) Uani 1 1 d . . .
H13 H 0.2698 0.0228 0.7504 0.041 Uiso 1 1 calc R . .
C14 C 0.36316(13) 0.19498(12) 0.85288(11) 0.0306(3) Uani 1 1 d . . .
C15 C 0.46453(13) 0.30905(12) 0.86125(11) 0.0330(3) Uani 1 1 d . . .
H15 H 0.4873 0.3725 0.9282 0.040 Uiso 1 1 calc R . .
C16 C 0.53184(13) 0.32979(12) 0.77244(11) 0.0317(3) Uani 1 1 d . . .
H16 H 0.6010 0.4074 0.7798 0.038 Uiso 1 1 calc R . .
C21 C 0.35222(14) 0.21247(12) 0.43890(11) 0.0339(3) Uani 1 1 d . . .
C22 C 0.28274(16) 0.11042(14) 0.34989(12) 0.0418(3) Uani 1 1 d . . .
H22 H 0.3297 0.0708 0.3063 0.050 Uiso 1 1 calc R . .
C23 C 0.14611(18) 0.06589(17) 0.32413(16) 0.0552(4) Uani 1 1 d . . .
H23 H 0.0998 -0.0046 0.2640 0.066 Uiso 1 1 calc R . .
C24 C 0.07743(18) 0.1243(2) 0.38611(18) 0.0624(5) Uani 1 1 d . . .
H24 H -0.0163 0.0934 0.3693 0.075 Uiso 1 1 calc R . .
C25 C 0.14479(18) 0.22756(19) 0.47230(17) 0.0575(4) Uani 1 1 d . . .
H25 H 0.0972 0.2685 0.5136 0.069 Uiso 1 1 calc R . .
C26 C 0.28149(16) 0.27212(14) 0.49921(13) 0.0427(3) Uani 1 1 d . . .
H26 H 0.3271 0.3433 0.5588 0.051 Uiso 1 1 calc R . .
C31 C 0.71521(13) 0.31970(12) 0.60510(11) 0.0320(3) Uani 1 1 d . . .
C32 C 0.78269(15) 0.25180(14) 0.65802(13) 0.0404(3) Uani 1 1 d . . .
H32 H 0.7344 0.1734 0.6741 0.048 Uiso 1 1 calc R . .
C33 C 0.91897(16) 0.29666(16) 0.68762(15) 0.0487(4) Uani 1 1 d . . .
H33 H 0.9636 0.2484 0.7223 0.058 Uiso 1 1 calc R . .
C34 C 0.99041(16) 0.41167(16) 0.66682(14) 0.0474(4) Uani 1 1 d . . .
H34 H 1.0840 0.4428 0.6874 0.057 Uiso 1 1 calc R . .
C35 C 0.92468(15) 0.48092(14) 0.61581(13) 0.0431(4) Uani 1 1 d . . .
H35 H 0.9734 0.5604 0.6022 0.052 Uiso 1 1 calc R . .
C36 C 0.78846(14) 0.43544(12) 0.58441(11) 0.0362(3) Uani 1 1 d . . .
H36 H 0.7445 0.4835 0.5485 0.043 Uiso 1 1 calc R . .
C41 C 0.56627(14) 0.27974(12) 0.36815(11) 0.0330(3) Uani 1 1 d . . .
C42 C 0.65592(16) 0.22402(13) 0.33893(13) 0.0423(4) Uani 1 1 d . . .
H42 H 0.6782 0.1697 0.3842 0.051 Uiso 1 1 calc R . .
C43 C 0.71332(17) 0.24657(14) 0.24450(14) 0.0484(4) Uani 1 1 d . . .
H43 H 0.7742 0.2076 0.2254 0.058 Uiso 1 1 calc R . .
C44 C 0.68187(17) 0.32579(14) 0.17828(13) 0.0483(4) Uani 1 1 d . . .
H44 H 0.7207 0.3409 0.1134 0.058 Uiso 1 1 calc R . .
C45 C 0.59403(17) 0.38271(14) 0.20680(13) 0.0462(4) Uani 1 1 d . . .
H45 H 0.5739 0.4386 0.1624 0.055 Uiso 1 1 calc R . .
C46 C 0.53488(15) 0.35874(13) 0.29995(12) 0.0384(3) Uani 1 1 d . . .
H46 H 0.4724 0.3964 0.3175 0.046 Uiso 1 1 calc R . .
C51 C 0.24503(13) 0.26406(12) 0.99478(12) 0.0311(3) Uani 1 1 d . . .
C52 C 0.20921(13) 0.34754(13) 0.93423(12) 0.0355(3) Uani 1 1 d . . .
H52 H 0.2191 0.3461 0.8568 0.043 Uiso 1 1 calc R . .
C53 C 0.15930(14) 0.43226(13) 0.98773(14) 0.0396(3) Uani 1 1 d . . .
H53 H 0.1354 0.4886 0.9462 0.047 Uiso 1 1 calc R . .
C54 C 0.14358(14) 0.43640(13) 1.10029(14) 0.0417(3) Uani 1 1 d . . .
H54 H 0.1095 0.4950 1.1361 0.050 Uiso 1 1 calc R . .
C55 C 0.17853(15) 0.35342(13) 1.16012(13) 0.0405(3) Uani 1 1 d . . .
H55 H 0.1677 0.3548 1.2374 0.049 Uiso 1 1 calc R . .
C56 C 0.22897(13) 0.26876(13) 1.10816(12) 0.0352(3) Uani 1 1 d . . .
H56 H 0.2530 0.2130 1.1504 0.042 Uiso 1 1 calc R . .
C61 C 0.27077(13) 0.05958(12) 0.98344(11) 0.0293(3) Uani 1 1 d . . .
C62 C 0.14476(14) -0.02813(14) 0.96362(12) 0.0379(3) Uani 1 1 d . . .
H62 H 0.0728 -0.0140 0.9206 0.045 Uiso 1 1 calc R . .
C63 C 0.12441(15) -0.13672(14) 1.00694(14) 0.0446(4) Uani 1 1 d . . .
H63 H 0.0379 -0.1965 0.9944 0.054 Uiso 1 1 calc R . .
C64 C 0.22838(17) -0.15849(13) 1.06789(13) 0.0421(4) Uani 1 1 d . . .
H64 H 0.2138 -0.2336 1.0965 0.051 Uiso 1 1 calc R . .
C65 C 0.35351(15) -0.07149(15) 1.08751(13) 0.0417(3) Uani 1 1 d . . .
H65 H 0.4254 -0.0865 1.1297 0.050 Uiso 1 1 calc R . .
C66 C 0.37499(13) 0.03857(13) 1.04570(12) 0.0361(3) Uani 1 1 d . . .
H66 H 0.4613 0.0991 1.0600 0.043 Uiso 1 1 calc R . .
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'
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
C1 C2 C21 122.48(12) . .
C1 C2 C41 122.32(13) . .
C2 C1 C11 121.93(12) . .
C2 C1 C31 122.63(11) . .
C12 C11 C1 122.63(12) . .
C12 C13 C14 120.84(12) . .
C13 C12 C11 120.98(12) . .
C13 C14 N1 120.66(12) . .
C13 C14 C15 118.54(12) . .
C14 N1 C61 119.26(10) . .
C15 C14 N1 120.80(12) . .
C15 C16 C11 121.36(12) . .
C16 C11 C1 119.53(11) . .
C16 C11 C12 117.82(11) . .
C16 C15 C14 120.33(12) . .
C22 C21 C2 119.38(13) . .
C22 C21 C26 118.64(14) . .
C23 C22 C21 120.86(15) . .
C24 C23 C22 119.80(17) . .
C24 C25 C26 120.52(17) . .
C25 C24 C23 120.03(16) . .
C25 C26 C21 120.10(15) . .
C26 C21 C2 121.97(13) . .
C31 C1 C11 115.41(11) . .
C32 C31 C1 119.79(12) . .
C32 C31 C36 118.26(13) . .
C33 C32 C31 121.02(14) . .
C34 C33 C32 120.13(15) . .
C34 C35 C36 120.53(14) . .
C35 C34 C33 119.49(15) . .
C35 C36 C31 120.55(14) . .
C36 C31 C1 121.94(12) . .
C41 C2 C21 115.19(11) . .
C42 C41 C2 122.46(12) . .
C42 C41 C46 118.36(12) . .
C43 C42 C41 120.91(14) . .
C44 C43 C42 120.02(15) . .
C44 C45 C46 120.33(14) . .
C45 C44 C43 119.76(13) . .
C45 C46 C41 120.59(14) . .
C46 C41 C2 119.15(12) . .
C51 N1 C14 122.01(10) . .
C51 N1 C61 118.67(10) . .
C52 C51 N1 121.32(12) . .
C53 C52 C51 119.83(13) . .
C53 C54 C55 118.80(13) . .
C54 C53 C52 121.39(13) . .
C55 C56 C51 120.98(13) . .
C56 C51 N1 120.14(11) . .
C56 C51 C52 118.49(12) . .
C56 C55 C54 120.51(13) . .
C61 C62 C63 119.55(13) . .
C61 C66 C65 119.86(13) . .
C62 C61 N1 119.78(13) . .
C63 C64 C65 119.95(13) . .
C64 C63 C62 120.51(13) . .
C64 C65 C66 120.09(14) . .
C66 C61 N1 120.17(12) . .
C66 C61 C62 120.02(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C14 1.4136(16) .
N1 C51 1.4091(17) .
N1 C61 1.4352(16) .
C1 C2 1.3585(19) .
C1 C11 1.4948(16) .
C1 C31 1.4939(19) .
C2 C21 1.4960(19) .
C2 C41 1.4949(17) .
C11 C12 1.3977(18) .
C11 C16 1.3961(19) .
C12 C13 1.3860(18) .
C13 C14 1.390(2) .
C14 C15 1.3999(18) .
C15 C16 1.3844(18) .
C21 C22 1.393(2) .
C21 C26 1.397(2) .
C22 C23 1.385(2) .
C23 C24 1.382(3) .
C24 C25 1.378(3) .
C25 C26 1.386(2) .
C31 C32 1.392(2) .
C31 C36 1.3946(18) .
C32 C33 1.383(2) .
C33 C34 1.383(2) .
C34 C35 1.381(2) .
C35 C36 1.384(2) .
C41 C42 1.389(2) .
C41 C46 1.3959(19) .
C42 C43 1.388(2) .
C43 C44 1.383(2) .
C44 C45 1.378(3) .
C45 C46 1.387(2) .
C51 C52 1.4020(18) .
C51 C56 1.3929(19) .
C52 C53 1.387(2) .
C53 C54 1.383(2) .
C54 C55 1.388(2) .
C55 C56 1.383(2) .
C61 C62 1.3851(19) .
C61 C66 1.3786(19) .
C62 C63 1.387(2) .
C63 C64 1.374(2) .
C64 C65 1.375(2) .
C65 C66 1.392(2) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 18681420
