#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500020.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_4500020
loop_
_publ_author_name
'Duong, Adam'
'Maris, Thierry'
'Wuest,James D'
_publ_section_title
;
 Structural Similarity of Hydrogen-Bonded Networks in Crystals of Isomeric
 Pyridyl-Substituted Diaminotriazines
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              287
_journal_page_last               294
_journal_paper_doi               10.1021/cg101290r
_journal_volume                  11
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C14 H12 N6'
_chemical_formula_sum            'C14 H12 N6'
_chemical_formula_weight         264.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 109.956(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9150(7)
_cell_length_b                   8.6926(4)
_cell_length_c                   17.8433(7)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    150
_cell_measurement_theta_max      42.22
_cell_measurement_theta_min      3.11
_cell_volume                     2466.06(18)
_computing_cell_refinement       'SAINT V7.12A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.12A(Bruker AXS, )'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10887
_diffrn_reflns_theta_full        67.45
_diffrn_reflns_theta_max         67.45
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.9304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0383
_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)+(0.0714P)²+0.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                4124
_reflns_number_total             4269
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jw1157
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_geom_bond_publ_flag'
value 'Y' changed to 'y' according to the built-in table from CIF
Core dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29
(44 times).

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (60
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to the built-in table from CIF Core dictionary named 'cif_core.dic'
version 2.4.1 from 2010-06-29 (76 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4500020
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
N1 N 0.88864(6) 0.39636(11) 0.55554(6) 0.0266(2) Uani 1 1 d .
C1 C 0.90374(7) 0.32428(13) 0.62528(7) 0.0255(3) Uani 1 1 d .
H1 H 0.9579 0.2808 0.6503 0.031 Uiso 1 1 calc R
C2 C 0.84527(7) 0.30941(13) 0.66298(7) 0.0246(3) Uani 1 1 d .
H2 H 0.8593 0.2548 0.7119 0.029 Uiso 1 1 calc R
C3 C 0.76551(7) 0.37443(12) 0.62932(7) 0.0206(2) Uani 1 1 d .
C4 C 0.74972(8) 0.44971(13) 0.55648(7) 0.0247(3) Uani 1 1 d .
H4 H 0.6964 0.4956 0.5303 0.030 Uiso 1 1 calc R
C5 C 0.81198(8) 0.45709(14) 0.52270(7) 0.0285(3) Uani 1 1 d .
H5 H 0.7995 0.5086 0.4730 0.034 Uiso 1 1 calc R
C6 C 0.70275(7) 0.36861(12) 0.67041(7) 0.0206(2) Uani 1 1 d .
C7 C 0.71114(8) 0.26408(14) 0.73219(7) 0.0255(3) Uani 1 1 d .
H7 H 0.7554 0.1908 0.7455 0.031 Uiso 1 1 calc R
C8 C 0.65604(8) 0.26565(13) 0.77423(7) 0.0256(3) Uani 1 1 d .
H8 H 0.6631 0.1939 0.8162 0.031 Uiso 1 1 calc R
C9 C 0.59031(7) 0.37128(12) 0.75580(7) 0.0209(2) Uani 1 1 d .
C10 C 0.58004(7) 0.47293(13) 0.69289(7) 0.0239(3) Uani 1 1 d .
H10 H 0.5347 0.5440 0.6787 0.029 Uiso 1 1 calc R
C11 C 0.63522(7) 0.47139(13) 0.65100(7) 0.0236(3) Uani 1 1 d .
H11 H 0.6271 0.5415 0.6082 0.028 Uiso 1 1 calc R
C12 C 0.53456(7) 0.37814(12) 0.80437(7) 0.0205(2) Uani 1 1 d .
N2 N 0.53842(6) 0.26108(11) 0.85323(6) 0.0246(2) Uani 1 1 d .
C13 C 0.48983(7) 0.27815(13) 0.89924(7) 0.0239(3) Uani 1 1 d .
N3 N 0.44085(6) 0.39973(11) 0.89847(6) 0.0239(2) Uani 1 1 d .
C14 C 0.44045(7) 0.50731(13) 0.84475(7) 0.0222(2) Uani 1 1 d .
N4 N 0.48598(6) 0.50276(11) 0.79538(6) 0.0230(2) Uani 1 1 d .
N5 N 0.49110(7) 0.16213(12) 0.94846(7) 0.0359(3) Uani 1 1 d .
H5A H 0.4603 0.1666 0.9794 0.043 Uiso 1 1 calc R
H5B H 0.5228 0.0810 0.9500 0.043 Uiso 1 1 calc R
N6 N 0.39319(6) 0.63255(12) 0.83970(7) 0.0305(3) Uani 1 1 d .
H6A H 0.3633 0.6427 0.8713 0.037 Uiso 1 1 calc R
H6B H 0.3919 0.7049 0.8048 0.037 Uiso 1 1 calc R
N7 N 0.28581(7) 0.90397(13) 0.73356(7) 0.0324(3) Uani 1 1 d .
C15 C 0.35575(9) 0.98928(15) 0.75573(8) 0.0323(3) Uani 1 1 d .
H15 H 0.3643 1.0586 0.7990 0.039 Uiso 1 1 calc R
C16 C 0.41640(8) 0.98342(14) 0.71994(8) 0.0288(3) Uani 1 1 d .
H16 H 0.4645 1.0480 0.7384 0.035 Uiso 1 1 calc R
C17 C 0.40679(7) 0.88246(13) 0.65668(7) 0.0235(3) Uani 1 1 d .
C18 C 0.33369(8) 0.79410(15) 0.63333(8) 0.0311(3) Uani 1 1 d .
H18 H 0.3235 0.7230 0.5906 0.037 Uiso 1 1 calc R
C19 C 0.27597(8) 0.80949(16) 0.67211(8) 0.0345(3) Uani 1 1 d .
H19 H 0.2262 0.7491 0.6539 0.041 Uiso 1 1 calc R
C20 C 0.47030(7) 0.86973(13) 0.61641(7) 0.0221(2) Uani 1 1 d .
C21 C 0.54837(8) 0.94190(15) 0.64698(7) 0.0292(3) Uani 1 1 d .
H21 H 0.5614 0.9998 0.6948 0.035 Uiso 1 1 calc R
C22 C 0.60710(8) 0.93123(14) 0.60934(7) 0.0285(3) Uani 1 1 d .
H22 H 0.6598 0.9817 0.6316 0.034 Uiso 1 1 calc R
C23 C 0.59014(7) 0.84749(13) 0.53923(7) 0.0214(2) Uani 1 1 d .
C24 C 0.51280(8) 0.77489(15) 0.50825(8) 0.0287(3) Uani 1 1 d .
H24 H 0.5001 0.7166 0.4605 0.034 Uiso 1 1 calc R
C25 C 0.45394(8) 0.78629(15) 0.54602(8) 0.0304(3) Uani 1 1 d .
H25 H 0.4012 0.7361 0.5235 0.036 Uiso 1 1 calc R
C26 C 0.65238(7) 0.83960(13) 0.49750(7) 0.0209(2) Uani 1 1 d .
N8 N 0.71932(6) 0.93098(11) 0.52456(6) 0.0238(2) Uani 1 1 d .
C27 C 0.77284(7) 0.92155(13) 0.48341(7) 0.0222(2) Uani 1 1 d .
N9 N 0.76384(6) 0.82822(11) 0.42095(6) 0.0228(2) Uani 1 1 d .
C28 C 0.69402(7) 0.74126(13) 0.40006(7) 0.0213(2) Uani 1 1 d .
N10 N 0.63556(6) 0.74251(11) 0.43598(6) 0.0227(2) Uani 1 1 d .
N11 N 0.84004(6) 1.01416(12) 0.50736(6) 0.0282(2) Uani 1 1 d .
H11A H 0.8768 1.0128 0.4824 0.034 Uiso 1 1 calc R
H11B H 0.8475 1.0764 0.5481 0.034 Uiso 1 1 calc R
N12 N 0.68117(6) 0.64192(12) 0.33946(6) 0.0270(2) Uani 1 1 d .
H12A H 0.7180 0.6352 0.3147 0.032 Uiso 1 1 calc R
H12B H 0.6359 0.5835 0.3245 0.032 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_publ_flag
C5 N1 C1 116.21(10) y
N1 C1 C2 123.83(11) y
N1 C1 H1 118.1 ?
C2 C1 H1 118.1 ?
C1 C2 C3 120.07(11) y
C1 C2 H2 120 ?
C3 C2 H2 120 ?
C2 C3 C4 116.1(1) y
C2 C3 C6 121.56(10) y
C4 C3 C6 122.3(1) y
C5 C4 C3 119.69(11) y
C5 C4 H4 120.2 ?
C3 C4 H4 120.2 ?
N1 C5 C4 124.08(11) y
N1 C5 H5 118 ?
C4 C5 H5 118 ?
C11 C6 C7 117.74(10) y
C11 C6 C3 121.2(1) y
C7 C6 C3 121.0(1) y
C8 C7 C6 121.07(10) y
C8 C7 H7 119.5 ?
C6 C7 H7 119.5 ?
C7 C8 C9 120.7(1) y
C7 C8 H8 119.6 ?
C9 C8 H8 119.6 ?
C8 C9 C10 118.62(10) y
C8 C9 C12 120.27(10) y
C10 C9 C12 121.07(10) y
C11 C10 C9 120.6(1) y
C11 C10 H10 119.7 ?
C9 C10 H10 119.7 ?
C10 C11 C6 121.22(10) y
C10 C11 H11 119.4 ?
C6 C11 H11 119.4 ?
N2 C12 N4 126.24(10) y
N2 C12 C9 117.02(10) y
N4 C12 C9 116.74(10) y
C12 N2 C13 114.24(10) y
N5 C13 N3 118.33(10) y
N5 C13 N2 116.12(10) y
N3 C13 N2 125.55(10) y
C14 N3 C13 114.25(9) y
N6 C14 N3 118.36(9) y
N6 C14 N4 116.11(10) y
N3 C14 N4 125.51(10) y
C12 N4 C14 114.11(9) y
C13 N5 H5A 120 ?
C13 N5 H5B 120 ?
H5A N5 H5B 120 ?
C14 N6 H6A 120 ?
C14 N6 H6B 120 ?
H6A N6 H6B 120 ?
C19 N7 C15 115.74(10) y
N7 C15 C16 124.36(12) y
N7 C15 H15 117.8 ?
C16 C15 H15 117.8 ?
C15 C16 C17 119.82(12) y
C15 C16 H16 120.1 ?
C17 C16 H16 120.1 ?
C18 C17 C16 115.81(10) y
C18 C17 C20 121.90(11) y
C16 C17 C20 122.29(11) y
C19 C18 C17 120.22(12) y
C19 C18 H18 119.9 ?
C17 C18 H18 119.9 ?
N7 C19 C18 124.03(12) y
N7 C19 H19 118 ?
C18 C19 H19 118 ?
C25 C20 C21 117.2(1) y
C25 C20 C17 121.35(11) y
C21 C20 C17 121.45(10) y
C22 C21 C20 121.53(11) y
C22 C21 H21 119.2 ?
C20 C21 H21 119.2 ?
C21 C22 C23 120.78(11) y
C21 C22 H22 119.6 ?
C23 C22 H22 119.6 ?
C24 C23 C22 118.3(1) y
C24 C23 C26 120.89(10) y
C22 C23 C26 120.79(10) y
C25 C24 C23 120.75(11) y
C25 C24 H24 119.6 ?
C23 C24 H24 119.6 ?
C24 C25 C20 121.44(11) y
C24 C25 H25 119.3 ?
C20 C25 H25 119.3 ?
N8 C26 N10 126.23(10) y
N8 C26 C23 116.85(10) y
N10 C26 C23 116.93(10) y
C26 N8 C27 114.34(10) y
N11 C27 N9 118.11(10) y
N11 C27 N8 116.38(10) y
N9 C27 N8 125.51(10) y
C28 N9 C27 114.18(9) y
N12 C28 N9 118.10(9) y
N12 C28 N10 116.38(10) y
N9 C28 N10 125.51(10) y
C26 N10 C28 114.22(10) y
C27 N11 H11A 120 ?
C27 N11 H11B 120 ?
H11A N11 H11B 120 ?
C28 N12 H12A 120 ?
C28 N12 H12B 120 ?
H12A N12 H12B 120 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C5 1.3360(16) y
N1 C1 1.3376(16) y
C1 C2 1.3789(15) y
C1 H1 0.95 ?
C2 C3 1.3955(16) y
C2 H2 0.95 ?
C3 C4 1.3970(16) y
C3 C6 1.4828(14) y
C4 C5 1.3819(16) y
C4 H4 0.95 ?
C5 H5 0.95 ?
C6 C11 1.3975(16) y
C6 C7 1.3978(16) y
C7 C8 1.3816(16) y
C7 H7 0.95 ?
C8 C9 1.3920(16) y
C8 H8 0.95 ?
C9 C10 1.3921(16) y
C9 C12 1.4840(14) y
C10 C11 1.3807(16) y
C10 H10 0.95 ?
C11 H11 0.95 ?
C12 N2 1.3269(15) y
C12 N4 1.3358(15) y
N2 C13 1.3536(14) y
C13 N5 1.3327(15) y
C13 N3 1.3400(15) y
N3 C14 1.3375(15) y
C14 N6 1.3354(15) y
C14 N4 1.3543(14) y
N5 H5a 0.88 ?
N5 H5b 0.88 ?
N6 H6a 0.88 ?
N6 H6b 0.88 ?
N7 C19 1.3342(18) y
N7 C15 1.3366(18) y
C15 C16 1.3820(16) y
C15 H15 0.95 ?
C16 C17 1.3947(18) y
C16 H16 0.95 ?
C17 C18 1.3931(18) y
C17 C20 1.4865(15) y
C18 C19 1.3824(17) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 C25 1.3938(17) y
C20 C21 1.3940(17) y
C21 C22 1.3791(16) y
C21 H21 0.95 ?
C22 C23 1.3901(17) y
C22 H22 0.95 ?
C23 C24 1.3863(17) y
C23 C26 1.4841(14) y
C24 C25 1.3833(17) y
C24 H24 0.95 ?
C25 H25 0.95 ?
C26 N8 1.3315(15) y
C26 N10 1.3361(15) y
N8 C27 1.3487(14) y
C27 N11 1.3384(15) y
C27 N9 1.3445(15) y
N9 C28 1.3433(15) y
C28 N12 1.3422(15) y
C28 N10 1.3496(14) y
N11 H11a 0.88 ?
N11 H11b 0.88 ?
N12 H12a 0.88 ?
N12 H12b 0.88 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 H5A N1 0.88 2.18 3.0287(13) 162.9 4_566
N5 H5B N1 0.88 2.22 3.0951(14) 171.9 2_646
N6 H6A N9 0.88 2.17 3.0283(13) 165.6 4_576
N6 H6B N7 0.88 2.5 3.1787(14) 133.9 .
N11 H11A N3 0.88 2.26 3.0830(13) 155.9 4_675
N12 H12B N4 0.88 2.53 3.2742(14) 143.3 3_666
N12 H12A N7 0.88 2.16 3.0242(13) 167.5 4_675
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_publ_flag
C5 N1 C1 C2 0.59(17) y
N1 C1 C2 C3 -1.43(18) y
C1 C2 C3 C4 1.33(16) y
C1 C2 C3 C6 -176.4(1) y
C2 C3 C4 C5 -0.53(16) y
C6 C3 C4 C5 177.18(10) y
C1 N1 C5 C4 0.27(18) y
C3 C4 C5 N1 -0.28(19) y
C2 C3 C6 C11 159.55(11) y
C4 C3 C6 C11 -18.03(16) y
C2 C3 C6 C7 -17.80(16) y
C4 C3 C6 C7 164.61(11) y
C11 C6 C7 C8 -1.99(18) y
C3 C6 C7 C8 175.45(10) y
C6 C7 C8 C9 0.31(19) y
C7 C8 C9 C10 1.49(18) y
C7 C8 C9 C12 -176.37(11) y
C8 C9 C10 C11 -1.58(17) y
C12 C9 C10 C11 176.26(10) y
C9 C10 C11 C6 -0.13(18) y
C7 C6 C11 C10 1.90(17) y
C3 C6 C11 C10 -175.54(10) y
C8 C9 C12 N2 -14.08(16) y
C10 C9 C12 N2 168.11(11) y
C8 C9 C12 N4 165.11(11) y
C10 C9 C12 N4 -12.70(16) y
N4 C12 N2 C13 -2.78(18) y
C9 C12 N2 C13 176.33(9) y
C12 N2 C13 N5 179.18(11) y
C12 N2 C13 N3 -0.10(18) y
N5 C13 N3 C14 -177.05(11) y
N2 C13 N3 C14 2.22(18) y
C13 N3 C14 N6 179.88(11) y
C13 N3 C14 N4 -1.88(18) y
N2 C12 N4 C14 3.06(17) y
C9 C12 N4 C14 -176.05(9) y
N6 C14 N4 C12 177.76(11) y
N3 C14 N4 C12 -0.52(17) y
C19 N7 C15 C16 -0.65(18) y
N7 C15 C16 C17 -0.55(19) y
C15 C16 C17 C18 0.81(17) y
C15 C16 C17 C20 -179.3(1) y
C16 C17 C18 C19 0.06(18) y
C20 C17 C18 C19 -179.83(11) y
C15 N7 C19 C18 1.60(19) y
C17 C18 C19 N7 -1.3(2) y
C18 C17 C20 C25 9.80(17) y
C16 C17 C20 C25 -170.07(11) y
C18 C17 C20 C21 -170.83(12) y
C16 C17 C20 C21 9.29(17) y
C25 C20 C21 C22 -0.08(18) y
C17 C20 C21 C22 -179.46(11) y
C20 C21 C22 C23 0.0(2) y
C21 C22 C23 C24 -0.10(18) y
C21 C22 C23 C26 178.28(10) y
C22 C23 C24 C25 0.32(18) y
C26 C23 C24 C25 -178.05(11) y
C23 C24 C25 C20 -0.4(2) y
C21 C20 C25 C24 0.31(19) y
C17 C20 C25 C24 179.69(11) y
C24 C23 C26 N8 170.12(11) y
C22 C23 C26 N8 -8.22(16) y
C24 C23 C26 N10 -9.32(16) y
C22 C23 C26 N10 172.35(10) y
N10 C26 N8 C27 0.74(16) y
C23 C26 N8 C27 -178.63(9) y
C26 N8 C27 N11 178.46(10) y
C26 N8 C27 N9 -1.24(16) y
N11 C27 N9 C28 -178.9(1) y
N8 C27 N9 C28 0.80(16) y
C27 N9 C28 N12 -178.38(10) y
C27 N9 C28 N10 0.22(16) y
N8 C26 N10 C28 0.12(16) y
C23 C26 N10 C28 179.50(9) y
N12 C28 N10 C26 177.98(10) y
N9 C28 N10 C26 -0.64(16) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144277
