#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/50/7235031.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_7235031
loop_
_publ_author_name
'Yuichiro Watanabe'
'Ryo Yoshioka'
'Hisahiro Sasabe'
'Takahiro Kamata'
'Hiroshi Katagiri'
'Daisuke Yokoyama'
'Junji Kido'
_publ_section_title
;
 Fundamental functions of peripheral and core pyridine rings in a series
 of bis-terpyridine derivatives for high-performance organic
 light-emitting devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8980
_journal_page_last               8988
_journal_paper_doi               10.1039/C6TC02631A
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C36 H24 N6'
_chemical_formula_sum            'C36 H24 N6'
_chemical_formula_weight         540.61
_chemical_name_systematic        1,4-bis(4,2':6'4''-terpyridin-4'-yl)benzene
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 109.928(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5568(5)
_cell_length_b                   32.8316(17)
_cell_length_c                   10.9474(7)
_cell_measurement_reflns_used    7185
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.4
_cell_measurement_theta_min      2.1
_cell_volume                     2553.4(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD area detector'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31257
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.175
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(REQAB; Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0775P)²+0.6629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5293
_reflns_number_total             5821
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-8980.cif
_cod_data_source_block           ydkr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235031
_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.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.983
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.61359(15) 0.13288(3) 0.51456(10) 0.0217(2) Uani 1 1 d . . . . .
N2 N 0.35700(13) 0.25079(3) 0.20460(9) 0.0163(2) Uani 1 1 d . . . . .
N3 N -0.10031(15) 0.28272(3) -0.24482(10) 0.0221(2) Uani 1 1 d . . . . .
N4 N 0.77642(14) 0.51313(3) -0.19920(9) 0.0194(2) Uani 1 1 d . . . . .
N5 N 0.80222(13) 0.54113(3) 0.25832(9) 0.0162(2) Uani 1 1 d . . . . .
N6 N 0.99202(14) 0.65048(3) 0.60445(9) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.69415(18) 0.16742(4) 0.57351(11) 0.0217(2) Uani 1 1 d . . . . .
H1 H 0.7814 0.1654 0.6595 0.026 Uiso 1 1 calc R U . . .
C2 C 0.65855(17) 0.20579(3) 0.51724(11) 0.0197(2) Uani 1 1 d . . . . .
H2 H 0.7210 0.2290 0.5640 0.024 Uiso 1 1 calc R U . . .
C3 C 0.52988(16) 0.20996(3) 0.39103(10) 0.0157(2) Uani 1 1 d . . . . .
C4 C 0.44527(16) 0.17429(3) 0.32817(11) 0.0178(2) Uani 1 1 d . . . . .
H4 H 0.3576 0.1754 0.2421 0.021 Uiso 1 1 calc R U . . .
C5 C 0.49050(17) 0.13728(3) 0.39269(11) 0.0195(2) Uani 1 1 d . . . . .
H5 H 0.4308 0.1135 0.3481 0.023 Uiso 1 1 calc R U . . .
C6 C 0.47843(16) 0.25060(3) 0.32794(11) 0.0160(2) Uani 1 1 d . . . . .
C7 C 0.54602(16) 0.28630(3) 0.39712(10) 0.0168(2) Uani 1 1 d . . . . .
H7 H 0.6315 0.2850 0.4839 0.020 Uiso 1 1 calc R U . . .
C8 C 0.48718(16) 0.32387(3) 0.33794(10) 0.0159(2) Uani 1 1 d . . . . .
C9 C 0.36269(16) 0.32396(3) 0.21025(10) 0.0168(2) Uani 1 1 d . . . . .
H9 H 0.3211 0.3490 0.1663 0.020 Uiso 1 1 calc R U . . .
C10 C 0.29956(16) 0.28706(3) 0.14730(10) 0.0160(2) Uani 1 1 d . . . . .
C11 C 0.16049(16) 0.28603(3) 0.01251(10) 0.0163(2) Uani 1 1 d . . . . .
C12 C 0.06617(17) 0.32085(3) -0.05133(11) 0.0200(2) Uani 1 1 d . . . . .
H12 H 0.0888 0.3465 -0.0087 0.024 Uiso 1 1 calc R U . . .
C13 C -0.06048(17) 0.31767(4) -0.17729(11) 0.0206(2) Uani 1 1 d . . . . .
H13 H -0.1228 0.3417 -0.2182 0.025 Uiso 1 1 calc R U . . .
C14 C -0.01087(18) 0.24953(4) -0.18245(11) 0.0231(3) Uani 1 1 d . . . . .
H14 H -0.0370 0.2243 -0.2274 0.028 Uiso 1 1 calc R U . . .
C15 C 0.11772(17) 0.24958(3) -0.05626(11) 0.0202(2) Uani 1 1 d . . . . .
H15 H 0.1759 0.2249 -0.0174 0.024 Uiso 1 1 calc R U . . .
C16 C 0.54561(15) 0.36242(3) 0.41133(10) 0.0158(2) Uani 1 1 d . . . . .
C17 C 0.54850(16) 0.36434(3) 0.53949(11) 0.0176(2) Uani 1 1 d . . . . .
H17 H 0.5209 0.3408 0.5801 0.021 Uiso 1 1 calc R U . . .
C18 C 0.59177(17) 0.40081(3) 0.60720(11) 0.0192(2) Uani 1 1 d . . . . .
H18 H 0.5909 0.4023 0.6937 0.023 Uiso 1 1 calc R U . . .
C19 C 0.63634(16) 0.43512(3) 0.54955(10) 0.0173(2) Uani 1 1 d . . . . .
H19 H 0.6644 0.4600 0.5968 0.021 Uiso 1 1 calc R U . . .
C20 C 0.64053(15) 0.43368(3) 0.42241(10) 0.0152(2) Uani 1 1 d . . . . .
C21 C 0.59235(15) 0.39696(3) 0.35402(10) 0.0158(2) Uani 1 1 d . . . . .
H21 H 0.5914 0.3955 0.2671 0.019 Uiso 1 1 calc R U . . .
C22 C 0.69703(15) 0.47044(3) 0.36470(10) 0.0150(2) Uani 1 1 d . . . . .
C23 C 0.75497(15) 0.50594(3) 0.43742(10) 0.0168(2) Uani 1 1 d . . . . .
H23 H 0.7595 0.5068 0.5252 0.020 Uiso 1 1 calc R U . . .
C24 C 0.80635(15) 0.54026(3) 0.38213(10) 0.0152(2) Uani 1 1 d . . . . .
C25 C 0.74968(15) 0.50671(3) 0.18809(10) 0.0152(2) Uani 1 1 d . . . . .
C26 C 0.69739(15) 0.47120(3) 0.23679(10) 0.0158(2) Uani 1 1 d . . . . .
H26 H 0.6622 0.4476 0.1836 0.019 Uiso 1 1 calc R U . . .
C27 C 0.75281(15) 0.50859(3) 0.05280(10) 0.0160(2) Uani 1 1 d . . . . .
C28 C 0.74848(16) 0.54599(3) -0.00931(11) 0.0182(2) Uani 1 1 d . . . . .
H28 H 0.7386 0.5707 0.0329 0.022 Uiso 1 1 calc R U . . .
C29 C 0.75876(16) 0.54648(4) -0.13333(11) 0.0192(2) Uani 1 1 d . . . . .
H29 H 0.7529 0.5722 -0.1745 0.023 Uiso 1 1 calc R U . . .
C30 C 0.78125(17) 0.47757(4) -0.13815(11) 0.0202(2) Uani 1 1 d . . . . .
H30 H 0.7954 0.4534 -0.1817 0.024 Uiso 1 1 calc R U . . .
C31 C 0.76693(16) 0.47359(3) -0.01541(10) 0.0183(2) Uani 1 1 d . . . . .
H31 H 0.7668 0.4474 0.0214 0.022 Uiso 1 1 calc R U . . .
C32 C 0.87066(15) 0.57815(3) 0.45970(10) 0.0153(2) Uani 1 1 d . . . . .
C33 C 0.88532(16) 0.58066(3) 0.59039(11) 0.0178(2) Uani 1 1 d . . . . .
H33 H 0.8543 0.5580 0.6330 0.021 Uiso 1 1 calc R U . . .
C34 C 0.94603(16) 0.61689(3) 0.65662(11) 0.0191(2) Uani 1 1 d . . . . .
H34 H 0.9557 0.6180 0.7454 0.023 Uiso 1 1 calc R U . . .
C35 C 0.97862(17) 0.64755(3) 0.47910(11) 0.0190(2) Uani 1 1 d . . . . .
H35 H 1.0110 0.6707 0.4393 0.023 Uiso 1 1 calc R U . . .
C36 C 0.92042(16) 0.61271(3) 0.40434(10) 0.0176(2) Uani 1 1 d . . . . .
H36 H 0.9145 0.6124 0.3163 0.021 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_3
C1 N1 C5 115.56(10) . .
C10 N2 C6 118.12(9) . .
C14 N3 C13 115.78(10) . .
C30 N4 C29 115.70(9) . .
C24 N5 C25 117.26(9) . .
C34 N6 C35 115.80(9) . .
N1 C1 C2 124.43(10) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C1 C2 C3 119.44(10) . .
C1 C2 H2 120.3 . .
C3 C2 H2 120.3 . .
C4 C3 C2 116.84(10) . .
C4 C3 C6 121.21(10) . .
C2 C3 C6 121.90(10) . .
C5 C4 C3 119.39(10) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
N1 C5 C4 124.34(10) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
N2 C6 C7 122.54(10) . .
N2 C6 C3 116.64(9) . .
C7 C6 C3 120.72(10) . .
C8 C7 C6 119.45(10) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
C9 C8 C7 117.86(10) . .
C9 C8 C16 121.07(10) . .
C7 C8 C16 120.96(10) . .
C8 C9 C10 119.60(10) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
N2 C10 C9 122.41(10) . .
N2 C10 C11 116.55(9) . .
C9 C10 C11 121.02(9) . .
C15 C11 C12 116.54(10) . .
C15 C11 C10 120.66(10) . .
C12 C11 C10 122.80(10) . .
C13 C12 C11 119.67(10) . .
C13 C12 H12 120.2 . .
C11 C12 H12 120.2 . .
N3 C13 C12 124.09(10) . .
N3 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
N3 C14 C15 124.39(11) . .
N3 C14 H14 117.8 . .
C15 C14 H14 117.8 . .
C11 C15 C14 119.52(10) . .
C11 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C17 C16 C21 119.61(10) . .
C17 C16 C8 118.83(9) . .
C21 C16 C8 121.53(10) . .
C18 C17 C16 119.72(10) . .
C18 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
C17 C18 C19 120.47(10) . .
C17 C18 H18 119.8 . .
C19 C18 H18 119.8 . .
C18 C19 C20 120.96(10) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C21 C20 C19 118.02(10) . .
C21 C20 C22 122.03(9) . .
C19 C20 C22 119.95(9) . .
C16 C21 C20 121.17(10) . .
C16 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C23 C22 C26 116.63(10) . .
C23 C22 C20 120.94(9) . .
C26 C22 C20 122.43(9) . .
C22 C23 C24 120.45(10) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
N5 C24 C23 122.67(10) . .
N5 C24 C32 116.56(9) . .
C23 C24 C32 120.77(9) . .
N5 C25 C26 123.34(10) . .
N5 C25 C27 115.50(9) . .
C26 C25 C27 121.16(9) . .
C25 C26 C22 119.63(10) . .
C25 C26 H26 120.2 . .
C22 C26 H26 120.2 . .
C31 C27 C28 117.18(10) . .
C31 C27 C25 121.86(10) . .
C28 C27 C25 120.92(10) . .
C29 C28 C27 119.11(10) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
N4 C29 C28 124.45(10) . .
N4 C29 H29 117.8 . .
C28 C29 H29 117.8 . .
N4 C30 C31 124.49(10) . .
N4 C30 H30 117.8 . .
C31 C30 H30 117.8 . .
C30 C31 C27 119.03(10) . .
C30 C31 H31 120.5 . .
C27 C31 H31 120.5 . .
C36 C32 C33 117.18(10) . .
C36 C32 C24 120.94(10) . .
C33 C32 C24 121.88(10) . .
C34 C33 C32 118.79(10) . .
C34 C33 H33 120.6 . .
C32 C33 H33 120.6 . .
N6 C34 C33 124.76(10) . .
N6 C34 H34 117.6 . .
C33 C34 H34 117.6 . .
N6 C35 C36 124.02(10) . .
N6 C35 H35 118.0 . .
C36 C35 H35 118.0 . .
C35 C36 C32 119.44(10) . .
C35 C36 H36 120.3 . .
C32 C36 H36 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.3436(15) .
N1 C5 1.3491(15) .
N2 C10 1.3470(14) .
N2 C6 1.3493(14) .
N3 C14 1.3402(16) .
N3 C13 1.3422(15) .
N4 C30 1.3395(15) .
N4 C29 1.3426(15) .
N5 C24 1.3453(13) .
N5 C25 1.3482(14) .
N6 C34 1.3412(15) .
N6 C35 1.3445(14) .
C1 C2 1.3879(16) .
C1 H1 0.9500 .
C2 C3 1.3991(15) .
C2 H2 0.9500 .
C3 C4 1.3979(15) .
C3 C6 1.4919(15) .
C4 C5 1.3884(15) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.3944(15) .
C7 C8 1.3939(15) .
C7 H7 0.9500 .
C8 C9 1.3938(15) .
C8 C16 1.4833(14) .
C9 C10 1.3950(15) .
C9 H9 0.9500 .
C10 C11 1.4919(15) .
C11 C15 1.3918(15) .
C11 C12 1.4014(15) .
C12 C13 1.3888(16) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.3920(16) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.3972(15) .
C16 C21 1.3982(15) .
C17 C18 1.3873(15) .
C17 H17 0.9500 .
C18 C19 1.3879(15) .
C18 H18 0.9500 .
C19 C20 1.4038(14) .
C19 H19 0.9500 .
C20 C21 1.4002(15) .
C20 C22 1.4908(15) .
C21 H21 0.9500 .
C22 C23 1.3950(15) .
C22 C26 1.4014(14) .
C23 C24 1.3953(15) .
C23 H23 0.9500 .
C24 C32 1.4913(14) .
C25 C26 1.3938(15) .
C25 C27 1.4906(14) .
C26 H26 0.9500 .
C27 C31 1.3944(15) .
C27 C28 1.3985(15) .
C28 C29 1.3863(15) .
C28 H28 0.9500 .
C29 H29 0.9500 .
C30 C31 1.3905(15) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C36 1.3967(15) .
C32 C33 1.3993(15) .
C33 C34 1.3871(15) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 C36 1.3880(15) .
C35 H35 0.9500 .
C36 H36 0.9500 .
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
C5 N1 C1 C2 -0.14(18) . . . .
N1 C1 C2 C3 0.47(19) . . . .
C1 C2 C3 C4 -0.64(17) . . . .
C1 C2 C3 C6 176.81(11) . . . .
C2 C3 C4 C5 0.53(16) . . . .
C6 C3 C4 C5 -176.94(10) . . . .
C1 N1 C5 C4 0.02(17) . . . .
C3 C4 C5 N1 -0.23(18) . . . .
C10 N2 C6 C7 -0.18(17) . . . .
C10 N2 C6 C3 176.39(9) . . . .
C4 C3 C6 N2 -4.53(16) . . . .
C2 C3 C6 N2 178.13(10) . . . .
C4 C3 C6 C7 172.10(11) . . . .
C2 C3 C6 C7 -5.24(17) . . . .
N2 C6 C7 C8 0.02(17) . . . .
C3 C6 C7 C8 -176.41(10) . . . .
C6 C7 C8 C9 -0.42(16) . . . .
C6 C7 C8 C16 175.75(10) . . . .
C7 C8 C9 C10 0.97(16) . . . .
C16 C8 C9 C10 -175.19(10) . . . .
C6 N2 C10 C9 0.77(17) . . . .
C6 N2 C10 C11 -178.04(9) . . . .
C8 C9 C10 N2 -1.19(17) . . . .
C8 C9 C10 C11 177.57(10) . . . .
N2 C10 C11 C15 -10.08(16) . . . .
C9 C10 C11 C15 171.09(11) . . . .
N2 C10 C11 C12 169.67(10) . . . .
C9 C10 C11 C12 -9.16(17) . . . .
C15 C11 C12 C13 -0.74(17) . . . .
C10 C11 C12 C13 179.50(10) . . . .
C14 N3 C13 C12 0.87(18) . . . .
C11 C12 C13 N3 -0.21(19) . . . .
C13 N3 C14 C15 -0.59(18) . . . .
C12 C11 C15 C14 0.99(17) . . . .
C10 C11 C15 C14 -179.24(11) . . . .
N3 C14 C15 C11 -0.35(19) . . . .
C9 C8 C16 C17 135.19(11) . . . .
C7 C8 C16 C17 -40.85(15) . . . .
C9 C8 C16 C21 -42.98(16) . . . .
C7 C8 C16 C21 140.98(11) . . . .
C21 C16 C17 C18 2.06(17) . . . .
C8 C16 C17 C18 -176.14(10) . . . .
C16 C17 C18 C19 -1.47(17) . . . .
C17 C18 C19 C20 -0.63(18) . . . .
C18 C19 C20 C21 2.07(16) . . . .
C18 C19 C20 C22 -177.31(10) . . . .
C17 C16 C21 C20 -0.59(16) . . . .
C8 C16 C21 C20 177.57(10) . . . .
C19 C20 C21 C16 -1.46(16) . . . .
C22 C20 C21 C16 177.91(10) . . . .
C21 C20 C22 C23 -176.22(10) . . . .
C19 C20 C22 C23 3.13(16) . . . .
C21 C20 C22 C26 2.95(16) . . . .
C19 C20 C22 C26 -177.70(10) . . . .
C26 C22 C23 C24 1.21(16) . . . .
C20 C22 C23 C24 -179.57(10) . . . .
C25 N5 C24 C23 -1.48(16) . . . .
C25 N5 C24 C32 178.10(9) . . . .
C22 C23 C24 N5 0.31(17) . . . .
C22 C23 C24 C32 -179.25(10) . . . .
C24 N5 C25 C26 1.13(16) . . . .
C24 N5 C25 C27 -178.17(9) . . . .
N5 C25 C26 C22 0.39(17) . . . .
C27 C25 C26 C22 179.65(10) . . . .
C23 C22 C26 C25 -1.54(15) . . . .
C20 C22 C26 C25 179.26(10) . . . .
N5 C25 C27 C31 157.38(11) . . . .
C26 C25 C27 C31 -21.94(16) . . . .
N5 C25 C27 C28 -20.27(15) . . . .
C26 C25 C27 C28 160.41(11) . . . .
C31 C27 C28 C29 -0.17(16) . . . .
C25 C27 C28 C29 177.59(10) . . . .
C30 N4 C29 C28 0.97(17) . . . .
C27 C28 C29 N4 -1.31(18) . . . .
C29 N4 C30 C31 0.86(17) . . . .
N4 C30 C31 C27 -2.28(19) . . . .
C28 C27 C31 C30 1.81(16) . . . .
C25 C27 C31 C30 -175.92(10) . . . .
N5 C24 C32 C36 1.05(15) . . . .
C23 C24 C32 C36 -179.36(10) . . . .
N5 C24 C32 C33 -178.43(10) . . . .
C23 C24 C32 C33 1.16(16) . . . .
C36 C32 C33 C34 0.54(16) . . . .
C24 C32 C33 C34 -179.96(10) . . . .
C35 N6 C34 C33 -0.78(17) . . . .
C32 C33 C34 N6 0.31(18) . . . .
C34 N6 C35 C36 0.41(17) . . . .
N6 C35 C36 C32 0.41(18) . . . .
C33 C32 C36 C35 -0.87(16) . . . .
C24 C32 C36 C35 179.62(10) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 85885491
