#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:54:12 +0200 (Sun, 24 Nov 2019) $
#$Revision: 237021 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/42/1554211.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_1554211
loop_
_publ_author_name
'Yoshida, Yukihiro'
'Tango, Shunsuke'
'Isomura, Kazuhide'
'Nakamura, Yuto'
'Kishida, Hideo'
'Koretsune, Takashi'
'Sakata, Masafumi'
'Nakano, Yoshiaki'
'Yamochi, Hideki'
'Saito, Gunzi'
_publ_section_title
;
 Charge-transfer complexes based on C2v-symmetric benzo[ghi]perylene:
 comparison of their dynamic and electronic properties with those of
 D6h-symmetric coronene
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1165
_journal_paper_doi               10.1039/C8QM00112J
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         '(C22 H12), (C12 H4 N4)'
_chemical_formula_sum            'C78 H40 N4'
_chemical_formula_weight         1033.20
_chemical_name_common            (benzo[ghi]perylene)3TCNQ
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.110(2)
_cell_angle_beta                 105.578(2)
_cell_angle_gamma                90.301(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0725(14)
_cell_length_b                   10.8786(15)
_cell_length_c                   12.9332(18)
_cell_measurement_reflns_used    3670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.76
_cell_volume                     1245.7(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13202
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9968
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0490
_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)+(0.0603P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                3124
_reflns_number_total             5057
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8qm00112j3.cif
_cod_data_source_block           bper3TCNQ-100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1554211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
C1 C 0.73119(17) -0.08386(19) 0.27129(16) 0.0336(4) Uani 1 1 d . . .
H1 H 0.7646 -0.0350 0.3523 0.040 Uiso 1 1 calc R . .
C2 C 0.69106(17) -0.22071(19) 0.22721(17) 0.0377(5) Uani 1 1 d . . .
H2 H 0.6968 -0.2621 0.2787 0.045 Uiso 1 1 calc R . .
C3 C 0.64291(16) -0.29620(18) 0.10822(17) 0.0340(4) Uani 1 1 d . . .
H3 H 0.6161 -0.3882 0.0798 0.041 Uiso 1 1 calc R . .
C4 C 0.63381(15) -0.23605(16) 0.02923(15) 0.0270(4) Uani 1 1 d . . .
C5 C 0.58573(15) -0.31163(17) -0.09517(16) 0.0318(4) Uani 1 1 d . . .
H5 H 0.5613 -0.4042 -0.1250 0.038 Uiso 1 1 calc R . .
C6 C 0.57488(15) -0.25221(17) -0.17062(15) 0.0297(4) Uani 1 1 d . . .
H6 H 0.5421 -0.3043 -0.2511 0.036 Uiso 1 1 calc R . .
C7 C 0.61281(14) -0.11096(16) -0.12907(14) 0.0246(4) Uani 1 1 d . . .
C8 C 0.60042(15) -0.04654(18) -0.20614(14) 0.0301(4) Uani 1 1 d . . .
H8 H 0.5663 -0.0973 -0.2868 0.036 Uiso 1 1 calc R . .
C9 C 0.63735(15) 0.08871(18) -0.16499(14) 0.0293(4) Uani 1 1 d . . .
H9 H 0.6282 0.1283 -0.2181 0.035 Uiso 1 1 calc R . .
C10 C 0.68912(15) 0.16960(16) -0.04336(14) 0.0246(4) Uani 1 1 d . . .
C11 C 0.72935(15) 0.31118(17) 0.00146(15) 0.0297(4) Uani 1 1 d . . .
H11 H 0.7225 0.3520 -0.0506 0.036 Uiso 1 1 calc R . .
C12 C 0.77716(15) 0.38647(17) 0.11841(16) 0.0309(4) Uani 1 1 d . . .
H12 H 0.8041 0.4782 0.1452 0.037 Uiso 1 1 calc R . .
C13 C 0.78756(15) 0.32927(16) 0.20216(15) 0.0271(4) Uani 1 1 d . . .
C14 C 0.83218(16) 0.40794(18) 0.32299(16) 0.0357(4) Uani 1 1 d . . .
H14 H 0.8579 0.5001 0.3508 0.043 Uiso 1 1 calc R . .
C15 C 0.83842(17) 0.35016(19) 0.40113(16) 0.0397(5) Uani 1 1 d . . .
H15 H 0.8665 0.4038 0.4815 0.048 Uiso 1 1 calc R . .
C16 C 0.80336(16) 0.21304(18) 0.36155(14) 0.0331(4) Uani 1 1 d . . .
H16 H 0.8086 0.1762 0.4162 0.040 Uiso 1 1 calc R . .
C17 C 0.76020(14) 0.12827(16) 0.24185(14) 0.0248(4) Uani 1 1 d . . .
C18 C 0.72301(14) -0.01700(16) 0.19764(14) 0.0245(4) Uani 1 1 d . . .
C19 C 0.67405(14) -0.09491(15) 0.07408(14) 0.0223(4) Uani 1 1 d . . .
C20 C 0.66274(14) -0.03253(15) -0.00655(13) 0.0207(4) Uani 1 1 d . . .
C21 C 0.70110(14) 0.10861(15) 0.03638(13) 0.0211(3) Uani 1 1 d . . .
C22 C 0.75037(14) 0.18826(15) 0.16055(13) 0.0226(4) Uani 1 1 d . . .
C31 C 0.4748(6) 0.6841(6) 0.4359(4) 0.0308(10) Uani 0.50 1 d P A -1
H31 H 0.3914 0.6272 0.4014 0.037 Uiso 0.50 1 calc PR A -1
C32 C 0.5966(5) 0.6316(5) 0.4633(4) 0.0367(12) Uani 0.50 1 d P A -1
H32 H 0.5946 0.5401 0.4464 0.044 Uiso 0.50 1 calc PR A -1
C33 C 0.7238(7) 0.7153(6) 0.5166(5) 0.0276(11) Uani 0.50 1 d P A -1
H33 H 0.8054 0.6792 0.5365 0.033 Uiso 0.50 1 calc PR A -1
C34 C 0.7293(6) 0.8523(8) 0.5400(4) 0.0258(10) Uani 0.50 1 d P A -1
C35 C 0.8569(7) 0.9397(6) 0.5928(4) 0.0255(11) Uani 0.50 1 d P A -1
H35 H 0.9402 0.9043 0.6083 0.031 Uiso 0.50 1 calc PR A -1
C36 C 0.8588(5) 1.0734(6) 0.6207(4) 0.0286(10) Uani 0.50 1 d P A -1
H36 H 0.9436 1.1282 0.6548 0.034 Uiso 0.50 1 calc PR A -1
C37 C 0.7325(7) 1.1328(6) 0.5988(4) 0.0221(9) Uani 0.50 1 d P A -1
C38 C 0.7352(4) 1.2730(4) 0.6322(3) 0.0297(8) Uani 0.50 1 d P A -1
H38 H 0.8192 1.3289 0.6712 0.036 Uiso 0.50 1 calc PR A -1
C39 C 0.6142(4) 1.3271(4) 0.6073(3) 0.0305(8) Uani 0.50 1 d P A -1
H39 H 0.6169 1.4196 0.6294 0.037 Uiso 0.50 1 calc PR A -1
C40 C 0.4866(5) 1.2447(7) 0.5491(4) 0.0267(10) Uani 0.50 1 d P A -1
C41 C 0.3593(6) 1.2991(6) 0.5188(4) 0.0322(11) Uani 0.50 1 d P A -1
H41 H 0.3616 1.3907 0.5361 0.039 Uiso 0.50 1 calc PR A -1
C42 C 0.2352(6) 1.2181(7) 0.4651(4) 0.0275(11) Uani 0.50 1 d P A -1
H42 H 0.1547 1.2562 0.4467 0.033 Uiso 0.50 1 calc PR A -1
C43 C 0.2249(8) 1.0777(7) 0.4364(4) 0.0258(10) Uani 0.50 1 d P A -1
C44 C 0.0991(6) 0.9944(7) 0.3812(4) 0.0279(12) Uani 0.50 1 d P A -1
H44 H 0.0171 1.0311 0.3640 0.034 Uiso 0.50 1 calc PR A -1
C45 C 0.0948(5) 0.8573(5) 0.3516(4) 0.0314(11) Uani 0.50 1 d P A -1
H45 H 0.0096 0.8031 0.3161 0.038 Uiso 0.50 1 calc PR A -1
C46 C 0.2154(5) 0.7998(6) 0.3740(4) 0.0275(10) Uani 0.50 1 d P A -1
H46 H 0.2109 0.7070 0.3506 0.033 Uiso 0.50 1 calc PR A -1
C47 C 0.3464(7) 0.8815(7) 0.4327(4) 0.0221(9) Uani 0.50 1 d P A -1
C48 C 0.4731(5) 0.8216(8) 0.4588(4) 0.0246(10) Uani 0.50 1 d P A -1
C49 C 0.6008(8) 0.9062(7) 0.5118(4) 0.0191(8) Uani 0.50 1 d P A -1
C50 C 0.6067(5) 1.0461(8) 0.5422(4) 0.0219(9) Uani 0.50 1 d P A -1
C51 C 0.4799(8) 1.1062(6) 0.5182(4) 0.0196(9) Uani 0.50 1 d P A -1
C52 C 0.3509(5) 1.0202(8) 0.4616(4) 0.0211(9) Uani 0.50 1 d P A -1
C61 C 0.96533(14) 0.86047(15) 0.96512(14) 0.0224(4) Uani 1 1 d . . .
C62 C 1.01837(14) 0.95055(16) 1.08734(13) 0.0225(4) Uani 1 1 d . . .
H62 H 1.0301 0.9165 1.1444 0.027 Uiso 1 1 calc R . .
C63 C 0.94870(14) 0.91705(16) 0.87956(13) 0.0231(4) Uani 1 1 d . . .
H63 H 0.9146 0.8610 0.8000 0.028 Uiso 1 1 calc R . .
C64 C 0.93283(15) 0.72463(16) 0.93201(15) 0.0277(4) Uani 1 1 d . . .
C65 C 0.94808(17) 0.67059(17) 1.01870(18) 0.0354(4) Uani 1 1 d . . .
C66 C 0.88373(17) 0.63403(18) 0.81033(19) 0.0377(5) Uani 1 1 d . . .
N1 N 0.96167(16) 0.63162(16) 1.09094(17) 0.0500(5) Uani 1 1 d . . .
N2 N 0.84600(16) 0.56592(17) 0.71179(16) 0.0591(5) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 '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
C2 C1 C18 121.80(17) .
C2 C1 H1 119.1 .
C18 C1 H1 119.1 .
C3 C2 C1 120.66(17) .
C3 C2 H2 119.7 .
C1 C2 H2 119.7 .
C2 C3 C4 120.58(17) .
C2 C3 H3 119.7 .
C4 C3 H3 119.7 .
C3 C4 C19 119.05(16) .
C3 C4 C5 122.15(16) .
C19 C4 C5 118.80(15) .
C6 C5 C4 121.68(16) .
C6 C5 H5 119.2 .
C4 C5 H5 119.2 .
C5 C6 C7 121.15(16) .
C5 C6 H6 119.4 .
C7 C6 H6 119.4 .
C8 C7 C20 118.83(15) .
C8 C7 C6 122.11(15) .
C20 C7 C6 119.05(15) .
C9 C8 C7 121.40(15) .
C9 C8 H8 119.3 .
C7 C8 H8 119.3 .
C8 C9 C10 121.20(15) .
C8 C9 H9 119.4 .
C10 C9 H9 119.4 .
C9 C10 C21 118.88(15) .
C9 C10 C11 122.06(15) .
C21 C10 C11 119.06(15) .
C12 C11 C10 120.82(15) .
C12 C11 H11 119.6 .
C10 C11 H11 119.6 .
C11 C12 C13 121.89(16) .
C11 C12 H12 119.1 .
C13 C12 H12 119.1 .
C14 C13 C22 119.39(16) .
C14 C13 C12 121.85(16) .
C22 C13 C12 118.76(15) .
C15 C14 C13 120.38(17) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C14 C15 C16 120.64(17) .
C14 C15 H15 119.7 .
C16 C15 H15 119.7 .
C15 C16 C17 121.85(17) .
C15 C16 H16 119.1 .
C17 C16 H16 119.1 .
C16 C17 C22 117.65(16) .
C16 C17 C18 122.97(15) .
C22 C17 C18 119.37(14) .
C1 C18 C19 117.81(15) .
C1 C18 C17 122.98(15) .
C19 C18 C17 119.20(14) .
C18 C19 C4 120.10(14) .
C18 C19 C20 120.69(14) .
C4 C19 C20 119.21(14) .
C7 C20 C21 119.76(14) .
C7 C20 C19 120.09(14) .
C21 C20 C19 120.16(14) .
C10 C21 C20 119.92(14) .
C10 C21 C22 120.34(15) .
C20 C21 C22 119.74(14) .
C13 C22 C17 120.05(14) .
C13 C22 C21 119.11(14) .
C17 C22 C21 120.83(15) .
C32 C31 C48 121.8(5) .
C32 C31 H31 119.1 .
C48 C31 H31 119.1 .
C31 C32 C33 120.3(5) .
C31 C32 H32 119.9 .
C33 C32 H32 119.9 .
C34 C33 C32 120.7(5) .
C34 C33 H33 119.6 .
C32 C33 H33 119.6 .
C33 C34 C35 122.1(5) .
C33 C34 C49 118.4(6) .
C35 C34 C49 119.5(7) .
C36 C35 C34 121.0(6) .
C36 C35 H35 119.5 .
C34 C35 H35 119.5 .
C35 C36 C37 121.5(5) .
C35 C36 H36 119.3 .
C37 C36 H36 119.3 .
C50 C37 C38 121.2(6) .
C50 C37 C36 117.7(4) .
C38 C37 C36 121.1(7) .
C39 C38 C37 120.2(4) .
C39 C38 H38 119.9 .
C37 C38 H38 119.9 .
C38 C39 C40 120.7(4) .
C38 C39 H39 119.6 .
C40 C39 H39 119.6 .
C51 C40 C39 120.5(6) .
C51 C40 C41 118.0(5) .
C39 C40 C41 121.5(7) .
C42 C41 C40 120.8(5) .
C42 C41 H41 119.6 .
C40 C41 H41 119.6 .
C41 C42 C43 122.3(6) .
C41 C42 H42 118.8 .
C43 C42 H42 118.8 .
C44 C43 C42 122.7(5) .
C44 C43 C52 119.4(6) .
C42 C43 C52 117.9(7) .
C45 C44 C43 120.5(5) .
C45 C44 H44 119.7 .
C43 C44 H44 119.7 .
C46 C45 C44 120.9(5) .
C46 C45 H45 119.6 .
C44 C45 H45 119.6 .
C45 C46 C47 120.6(5) .
C45 C46 H46 119.7 .
C47 C46 H46 119.7 .
C52 C47 C46 118.5(4) .
C52 C47 C48 120.8(7) .
C46 C47 C48 120.7(6) .
C31 C48 C49 118.2(5) .
C31 C48 C47 123.5(6) .
C49 C48 C47 118.3(7) .
C50 C49 C48 121.4(5) .
C50 C49 C34 118.0(7) .
C48 C49 C34 120.6(5) .
C37 C50 C49 122.2(6) .
C37 C50 C51 117.5(8) .
C49 C50 C51 120.2(4) .
C40 C51 C52 121.7(6) .
C40 C51 C50 119.8(8) .
C52 C51 C50 118.4(4) .
C47 C52 C51 120.8(5) .
C47 C52 C43 120.1(5) .
C51 C52 C43 119.1(7) .
C64 C61 C63 121.54(15) .
C64 C61 C62 120.71(15) .
C63 C61 C62 117.74(14) .
C63 C62 C61 121.15(14) 2_777
C63 C62 H62 119.4 2_777
C61 C62 H62 119.4 .
C62 C63 C61 121.11(14) 2_777
C62 C63 H63 119.4 2_777
C61 C63 H63 119.4 .
C61 C64 C66 120.89(16) .
C61 C64 C65 120.67(16) .
C66 C64 C65 118.44(15) .
N1 C65 C64 177.7(2) .
N2 C66 C64 177.1(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.381(2) .
C1 C18 1.395(2) .
C1 H1 0.9300 .
C2 C3 1.371(2) .
C2 H2 0.9300 .
C3 C4 1.398(2) .
C3 H3 0.9300 .
C4 C19 1.423(2) .
C4 C5 1.427(2) .
C5 C6 1.349(2) .
C5 H5 0.9300 .
C6 C7 1.425(2) .
C6 H6 0.9300 .
C7 C8 1.408(2) .
C7 C20 1.414(2) .
C8 C9 1.364(2) .
C8 H8 0.9300 .
C9 C10 1.410(2) .
C9 H9 0.9300 .
C10 C21 1.410(2) .
C10 C11 1.428(2) .
C11 C12 1.350(2) .
C11 H11 0.9300 .
C12 C13 1.428(2) .
C12 H12 0.9300 .
C13 C14 1.395(2) .
C13 C22 1.421(2) .
C14 C15 1.373(2) .
C14 H14 0.9300 .
C15 C16 1.382(2) .
C15 H15 0.9300 .
C16 C17 1.396(2) .
C16 H16 0.9300 .
C17 C22 1.423(2) .
C17 C18 1.461(2) .
C18 C19 1.423(2) .
C19 C20 1.433(2) .
C20 C21 1.423(2) .
C21 C22 1.432(2) .
C31 C32 1.374(7) .
C31 C48 1.408(7) .
C31 H31 0.9300 .
C32 C33 1.402(7) .
C32 H32 0.9300 .
C33 C34 1.397(8) .
C33 H33 0.9300 .
C34 C35 1.425(6) .
C34 C49 1.440(8) .
C35 C36 1.353(7) .
C35 H35 0.9300 .
C36 C37 1.441(7) .
C36 H36 0.9300 .
C37 C50 1.407(6) .
C37 C38 1.411(6) .
C38 C39 1.371(6) .
C38 H38 0.9300 .
C39 C40 1.400(6) .
C39 H39 0.9300 .
C40 C51 1.395(7) .
C40 C41 1.438(8) .
C41 C42 1.365(7) .
C41 H41 0.9300 .
C42 C43 1.419(7) .
C42 H42 0.9300 .
C43 C44 1.389(7) .
C43 C52 1.434(8) .
C44 C45 1.384(7) .
C44 H44 0.9300 .
C45 C46 1.383(6) .
C45 H45 0.9300 .
C46 C47 1.423(7) .
C46 H46 0.9300 .
C47 C52 1.402(7) .
C47 C48 1.455(7) .
C48 C49 1.411(7) .
C49 C50 1.411(7) .
C50 C51 1.453(6) .
C51 C52 1.428(6) .
C61 C64 1.377(2) .
C61 C63 1.438(2) .
C61 C62 1.438(2) .
C62 C63 1.343(2) 2_777
C62 H62 0.9300 .
C63 C62 1.343(2) 2_777
C63 H63 0.9300 .
C64 C66 1.432(3) .
C64 C65 1.432(3) .
C65 N1 1.146(2) .
C66 N2 1.146(2) .
