#------------------------------------------------------------------------------
#$Date: 2025-08-23 00:12:46 +0300 (Sat, 23 Aug 2025) $
#$Revision: 301866 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/37/7233720.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_7233720
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_absolute_configuration unk
_chemical_formula_moiety         'C38 H35 N'
_chemical_formula_sum            'C38 H35 N'
_chemical_formula_weight         505.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.622(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5655(5)
_cell_length_b                   8.9233(3)
_cell_length_c                   14.0093(5)
_cell_measurement_reflns_used    3123
_cell_measurement_temperature    143
_cell_measurement_theta_max      71.3144
_cell_measurement_theta_min      9.7439
_cell_volume                     1427.98(10)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   40.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 31
#__ type_ start__ end____ width___ exp.time_
  2 omega   46.00   85.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -54.0000 -126.0000 39
#__ type_ start__ end____ width___ exp.time_
  3 omega   80.00  106.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 26
#__ type_ start__ end____ width___ exp.time_
  4 omega  -10.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000  -90.0000 77
#__ type_ start__ end____ width___ exp.time_
  5 omega   29.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   38.0000  -90.0000 94
#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  125.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 48
#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 32
#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 35
#__ type_ start__ end____ width___ exp.time_
  9 omega   42.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 29
#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -90.0000 29
#__ type_ start__ end____ width___ exp.time_
 11 omega   39.00   69.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   60.0000 30
#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00   79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 39
#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   77.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  -90.0000 37
#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -150.0000 33
#__ type_ start__ end____ width___ exp.time_
 15 omega   37.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 25
#__ type_ start__ end____ width___ exp.time_
 16 omega   94.00  173.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000   30.0000 79
#__ type_ start__ end____ width___ exp.time_
 17 omega   37.00   71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 34
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0321632000
_diffrn_orient_matrix_UB_12      -0.0648567000
_diffrn_orient_matrix_UB_13      -0.1104184000
_diffrn_orient_matrix_UB_21      -0.0996570000
_diffrn_orient_matrix_UB_22      -0.0912584000
_diffrn_orient_matrix_UB_23      0.0087915000
_diffrn_orient_matrix_UB_31      -0.0850128000
_diffrn_orient_matrix_UB_32      0.1314529000
_diffrn_orient_matrix_UB_33      -0.0485130000
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5028
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.3144
_diffrn_reflns_theta_min         9.7439
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30607
_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_primary    red
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         2680
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0984P)²+0.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                2545
_reflns_number_total             2680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1427.98(9)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7233720
_reflns_odcompleteness_completeness 67.63
_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+1/2, -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 0.6897(2) 0.5032(3) 0.97424(18) 0.0345(6) Uani 1 1 d . . .
C1 C 0.3417(2) 0.7489(4) 0.6060(2) 0.0312(6) Uani 1 1 d . . .
C2 C 0.3534(2) 0.7705(4) 0.5148(2) 0.0305(6) Uani 1 1 d . . .
C11 C 0.6105(2) 0.5507(4) 0.8772(2) 0.0308(6) Uani 1 1 d . . .
C12 C 0.5835(2) 0.4884(4) 0.7790(2) 0.0324(6) Uani 1 1 d . . .
H12 H 0.6229 0.4014 0.7715 0.039 Uiso 1 1 calc R . .
C13 C 0.4977(2) 0.5567(3) 0.6924(2) 0.0308(6) Uani 1 1 d . . .
H13 H 0.4784 0.5153 0.6247 0.037 Uiso 1 1 calc R . .
C14 C 0.4378(2) 0.6868(4) 0.7018(2) 0.0311(6) Uani 1 1 d . . .
C15 C 0.4648(2) 0.7472(4) 0.8004(2) 0.0331(6) Uani 1 1 d . . .
H15 H 0.4238 0.8326 0.8079 0.040 Uiso 1 1 calc R . .
C16 C 0.5531(2) 0.6813(4) 0.8891(2) 0.0309(6) Uani 1 1 d . . .
C17 C 0.6020(2) 0.7126(4) 1.0007(2) 0.0331(6) Uani 1 1 d . . .
C18 C 0.5834(2) 0.8264(4) 1.0610(2) 0.0381(7) Uani 1 1 d . . .
H18 H 0.5293 0.9050 1.0286 0.046 Uiso 1 1 calc R . .
C19 C 0.6460(3) 0.8212(5) 1.1689(2) 0.0438(8) Uani 1 1 d . . .
H19 H 0.6343 0.8971 1.2111 0.053 Uiso 1 1 calc R . .
C20 C 0.7256(3) 0.7065(5) 1.2166(2) 0.0420(8) Uani 1 1 d . . .
H20 H 0.7670 0.7059 1.2909 0.050 Uiso 1 1 calc R . .
C21 C 0.7463(2) 0.5935(5) 1.1588(2) 0.0409(7) Uani 1 1 d . . .
H21 H 0.8007 0.5154 1.1918 0.049 Uiso 1 1 calc R . .
C22 C 0.6839(2) 0.5991(4) 1.0502(2) 0.0340(6) Uani 1 1 d . . .
C23 C 0.7670(3) 0.3748(4) 0.9933(2) 0.0362(7) Uani 1 1 d . . .
H23B H 0.8381 0.3927 1.0586 0.043 Uiso 1 1 calc R . .
H23A H 0.7916 0.3669 0.9349 0.043 Uiso 1 1 calc R . .
C24 C 0.7138(3) 0.2272(5) 1.0034(3) 0.0528(9) Uani 1 1 d . B .
H24A H 0.6364 0.2159 0.9435 0.063 Uiso 1 1 calc R . .
H24B H 0.7012 0.2282 1.0686 0.063 Uiso 1 1 calc R . .
C25 C 0.7905(3) 0.0921(5) 1.0060(4) 0.0582(10) Uani 1 1 d D . .
H25A H 0.7591 0.0020 1.0265 0.070 Uiso 0.80 1 calc PR A 1
H25B H 0.8706 0.1095 1.0606 0.070 Uiso 0.80 1 calc PR A 1
H25D H 0.7937 0.0201 1.0609 0.070 Uiso 0.20 1 d PR A 2
H25C H 0.8712 0.1250 1.0211 0.070 Uiso 0.20 1 d PR A 2
C26 C 0.7977(6) 0.0607(8) 0.8991(5) 0.0689(14) Uiso 0.80 1 d PD B 1
H26B H 0.8158 0.1558 0.8725 0.083 Uiso 0.80 1 calc PR B 1
H26A H 0.7201 0.0263 0.8476 0.083 Uiso 0.80 1 calc PR B 1
C27 C 0.8917(5) -0.0591(8) 0.9057(5) 0.0713(15) Uiso 0.80 1 d PD B 1
H27A H 0.9010 -0.0589 0.8389 0.086 Uiso 0.80 1 calc PR B 1
H27B H 0.9679 -0.0309 0.9626 0.086 Uiso 0.80 1 calc PR B 1
C28 C 0.8604(6) -0.2120(9) 0.9257(5) 0.0790(17) Uiso 0.80 1 d PD B 1
H28B H 0.7942 -0.2488 0.8632 0.119 Uiso 0.80 1 calc PR B 1
H28C H 0.8387 -0.2098 0.9852 0.119 Uiso 0.80 1 calc PR B 1
H28A H 0.9277 -0.2787 0.9420 0.119 Uiso 0.80 1 calc PR B 1
C26A C 0.736(2) 0.023(3) 0.9017(14) 0.068(5) Uiso 0.20 1 d PD B 2
H26D H 0.7393 0.0958 0.8499 0.082 Uiso 0.20 1 calc PR B 2
H26C H 0.6524 0.0054 0.8853 0.082 Uiso 0.20 1 calc PR B 2
C27A C 0.787(3) -0.123(3) 0.885(3) 0.089(8) Uiso 0.20 1 d PD B 2
H27D H 0.8237 -0.1688 0.9557 0.107 Uiso 0.20 1 calc PR B 2
H27C H 0.7179 -0.1859 0.8444 0.107 Uiso 0.20 1 calc PR B 2
C28A C 0.869(2) -0.149(4) 0.838(2) 0.083(7) Uiso 0.20 1 d PD B 2
H28F H 0.9118 -0.2424 0.8650 0.125 Uiso 0.20 1 calc PR B 2
H28E H 0.9249 -0.0654 0.8550 0.125 Uiso 0.20 1 calc PR B 2
H28D H 0.8262 -0.1560 0.7613 0.125 Uiso 0.20 1 calc PR B 2
C31 C 0.2294(2) 0.7780(4) 0.6143(2) 0.0323(6) Uani 1 1 d . . .
C32 C 0.1653(2) 0.9094(4) 0.5748(2) 0.0370(7) Uani 1 1 d . . .
H32 H 0.1945 0.9825 0.5426 0.044 Uiso 1 1 calc R . .
C33 C 0.0594(3) 0.9350(5) 0.5821(2) 0.0455(8) Uani 1 1 d . . .
H33 H 0.0163 1.0240 0.5538 0.055 Uiso 1 1 calc R . .
C34 C 0.0175(3) 0.8304(6) 0.6304(3) 0.0497(9) Uani 1 1 d . . .
H34 H -0.0544 0.8476 0.6356 0.060 Uiso 1 1 calc R . .
C35 C 0.0801(3) 0.7004(6) 0.6712(3) 0.0526(10) Uani 1 1 d . . .
H35 H 0.0508 0.6282 0.7040 0.063 Uiso 1 1 calc R . .
C36 C 0.1853(3) 0.6756(5) 0.6640(3) 0.0441(8) Uani 1 1 d . . .
H36 H 0.2284 0.5870 0.6935 0.053 Uiso 1 1 calc R . .
C41 C 0.2487(2) 0.8002(4) 0.4140(2) 0.0318(6) Uani 1 1 d . . .
C42 C 0.2441(3) 0.9264(4) 0.3539(2) 0.0391(7) Uani 1 1 d . . .
H42 H 0.3083 0.9941 0.3760 0.047 Uiso 1 1 calc R . .
C43 C 0.1453(3) 0.9530(5) 0.2612(3) 0.0508(9) Uani 1 1 d . . .
H43 H 0.1417 1.0398 0.2208 0.061 Uiso 1 1 calc R . .
C44 C 0.0521(3) 0.8535(6) 0.2278(3) 0.0566(11) Uani 1 1 d . . .
H44 H -0.0154 0.8725 0.1648 0.068 Uiso 1 1 calc R . .
C45 C 0.0574(3) 0.7268(6) 0.2861(3) 0.0508(10) Uani 1 1 d . . .
H45 H -0.0060 0.6579 0.2627 0.061 Uiso 1 1 calc R . .
C46 C 0.1553(2) 0.6997(4) 0.3789(2) 0.0371(7) Uani 1 1 d . . .
H46 H 0.1585 0.6123 0.4188 0.044 Uiso 1 1 calc R . .
C51 C 0.4670(2) 0.7653(4) 0.5060(2) 0.0319(6) Uani 1 1 d . . .
C52 C 0.4748(3) 0.6997(4) 0.4184(2) 0.0358(7) Uani 1 1 d . . .
H52 H 0.4068 0.6562 0.3654 0.043 Uiso 1 1 calc R . .
C53 C 0.5790(3) 0.6968(4) 0.4071(3) 0.0419(7) Uani 1 1 d . . .
H53 H 0.5824 0.6506 0.3474 0.050 Uiso 1 1 calc R . .
C54 C 0.6779(3) 0.7612(4) 0.4830(3) 0.0441(8) Uani 1 1 d . . .
H54 H 0.7495 0.7603 0.4752 0.053 Uiso 1 1 calc R . .
C55 C 0.6728(2) 0.8271(4) 0.5703(3) 0.0415(7) Uani 1 1 d . . .
H55 H 0.7410 0.8712 0.6224 0.050 Uiso 1 1 calc R . .
C56 C 0.5690(2) 0.8290(4) 0.5820(2) 0.0357(6) Uani 1 1 d . . .
H56 H 0.5667 0.8743 0.6426 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 0.0000 '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 0.0000 '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
N1 C11 C12 129.3(3) . .
N1 C11 C16 109.4(2) . .
N1 C22 C17 109.1(2) . .
N1 C22 C21 129.0(3) . .
N1 C23 C24 114.7(2) . .
C1 C2 C41 121.0(2) . .
C1 C2 C51 123.9(2) . .
C2 C1 C14 122.3(3) . .
C2 C1 C31 121.8(2) . .
C11 N1 C22 108.6(3) . .
C11 N1 C23 125.3(3) . .
C11 C16 C17 106.1(2) . .
C12 C11 C16 121.3(3) . .
C12 C13 C14 121.9(3) . .
C13 C12 C11 118.1(3) . .
C13 C14 C1 118.9(2) . .
C14 C15 C16 119.6(3) . .
C15 C14 C1 121.5(3) . .
C15 C14 C13 119.4(3) . .
C15 C16 C11 119.6(3) . .
C15 C16 C17 134.2(3) . .
C18 C17 C16 133.5(3) . .
C18 C17 C22 119.8(3) . .
C18 C19 C20 121.1(3) . .
C19 C18 C17 118.2(3) . .
C20 C21 C22 117.1(3) . .
C21 C20 C19 121.8(3) . .
C21 C22 C17 121.9(3) . .
C22 N1 C23 126.1(2) . .
C22 C17 C16 106.7(3) . .
C23 C24 C25 112.9(3) . .
C24 C25 C26 113.9(4) . .
C25 C26 C27 114.2(5) . .
C25 C26A C27A 117.8(19) . .
C28 C27 C26 112.8(5) . .
C26A C25 C24 106.3(9) . .
C26A C25 C26 32.8(10) . .
C28A C27A C26A 129(3) . .
C31 C1 C14 115.8(2) . .
C32 C31 C1 121.6(3) . .
C33 C32 C31 121.2(3) . .
C33 C34 C35 120.2(3) . .
C34 C33 C32 119.7(4) . .
C34 C35 C36 119.9(4) . .
C35 C36 C31 121.4(4) . .
C36 C31 C1 120.8(3) . .
C36 C31 C32 117.6(3) . .
C41 C42 C43 119.8(3) . .
C42 C41 C2 120.8(3) . .
C42 C41 C46 119.4(3) . .
C44 C43 C42 120.4(4) . .
C44 C45 C46 120.2(3) . .
C45 C44 C43 119.9(3) . .
C45 C46 C41 120.3(3) . .
C46 C41 C2 119.8(3) . .
C51 C2 C41 115.1(2) . .
C52 C51 C2 120.4(3) . .
C52 C51 C56 117.4(3) . .
C53 C52 C51 121.6(3) . .
C53 C54 C55 119.9(3) . .
C54 C53 C52 119.7(3) . .
C55 C56 C51 120.9(3) . .
C56 C51 C2 122.1(3) . .
C56 C55 C54 120.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C11 1.375(4) .
N1 C22 1.391(4) .
N1 C23 1.453(4) .
C1 C2 1.359(4) .
C1 C14 1.488(4) .
C1 C31 1.487(4) .
C2 C41 1.500(4) .
C2 C51 1.484(4) .
C11 C12 1.389(4) .
C11 C16 1.416(4) .
C12 C13 1.385(4) .
C13 C14 1.419(4) .
C14 C15 1.387(4) .
C15 C16 1.405(4) .
C16 C17 1.449(4) .
C17 C18 1.401(5) .
C17 C22 1.404(4) .
C18 C19 1.384(4) .
C19 C20 1.392(5) .
C20 C21 1.384(5) .
C21 C22 1.392(4) .
C23 C24 1.510(5) .
C24 C25 1.534(5) .
C25 C26 1.563(7) .
C25 C26A 1.468(16) .
C26 C27 1.567(8) .
C27 C28 1.479(9) .
C26A C27A 1.502(19) .
C27A C28A 1.467(19) .
C31 C32 1.399(5) .
C31 C36 1.395(4) .
C32 C33 1.395(4) .
C33 C34 1.379(6) .
C34 C35 1.384(6) .
C35 C36 1.385(5) .
C41 C42 1.392(5) .
C41 C46 1.394(4) .
C42 C43 1.393(4) .
C43 C44 1.387(6) .
C44 C45 1.380(7) .
C45 C46 1.389(4) .
C51 C52 1.399(4) .
C51 C56 1.401(4) .
C52 C53 1.383(4) .
C53 C54 1.380(5) .
C54 C55 1.382(5) .
C55 C56 1.381(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102136548
