#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500021.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_4500021
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, H2 O'
_chemical_formula_sum            'C14 H14 N6 O'
_chemical_formula_weight         282.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                96.589(2)
_cell_angle_beta                 99.854(2)
_cell_angle_gamma                111.024(3)
_cell_formula_units_Z            4
_cell_length_a                   9.310(1)
_cell_length_b                   9.719(1)
_cell_length_c                   15.859(2)
_cell_measurement_reflns_used    6969
_cell_measurement_temperature    100
_cell_measurement_theta_max      67.78
_cell_measurement_theta_min      2.88
_cell_volume                     1295.3(3)
_computing_cell_refinement       'SAINT V7.06A(Bruker AXS, )'
_computing_data_collection       'APEX2  (Bruker AXS, 1)'
_computing_data_reduction        'SAINT V7.06A(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      100
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.037
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12512
_diffrn_reflns_theta_full        67.79
_diffrn_reflns_theta_max         67.79
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_correction_T_min  0.8756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         4604
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0371
_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)+(0.0755P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0880
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                4508
_reflns_number_total             4604
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jw1220
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               4500021
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
N1 N 0.07835(5) 0.29348(5) -0.24744(3) 0.03482(12) Uani 1 1 d U
N2 N 0.57164(5) 0.30364(5) 0.31999(3) 0.03450(12) Uani 1 1 d U
N3 N 0.55568(5) 0.14484(5) 0.42627(3) 0.03479(12) Uani 1 1 d U
N4 N 0.35672(5) 0.06530(5) 0.29352(3) 0.03466(12) Uani 1 1 d U
N5 N 0.76780(5) 0.36789(5) 0.44407(3) 0.03477(12) Uani 1 1 d U
H5A H 0.8088 0.3501 0.4939 0.042 Uiso 1 1 calc R
H5B H 0.8186 0.4504 0.4261 0.042 Uiso 1 1 calc R
N6 N 0.33553(5) -0.07336(5) 0.40170(3) 0.03445(12) Uani 1 1 d U
H6A H 0.3709 -0.0889 0.4534 0.041 Uiso 1 1 calc R
H6B H 0.2452 -0.1383 0.3684 0.041 Uiso 1 1 calc R
C1 C 0.18024(6) 0.41210(6) -0.18716(3) 0.03471(13) Uani 1 1 d U
H1 H 0.2134 0.5078 -0.2034 0.042 Uiso 1 1 calc R
C2 C 0.23991(6) 0.40371(6) -0.10294(3) 0.03499(13) Uani 1 1 d U
H2 H 0.3104 0.4924 -0.0629 0.042 Uiso 1 1 calc R
C3 C 0.19690(6) 0.26460(6) -0.07612(3) 0.03461(13) Uani 1 1 d U
C4 C 0.08984(6) 0.14139(6) -0.13951(3) 0.03479(13) Uani 1 1 d U
H4 H 0.0546 0.0441 -0.1255 0.042 Uiso 1 1 calc R
C5 C 0.03539(6) 0.16010(5) -0.22167(3) 0.03520(13) Uani 1 1 d U
H5 H -0.0370 0.0738 -0.2629 0.042 Uiso 1 1 calc R
C6 C 0.25893(6) 0.24859(5) 0.01334(3) 0.03483(13) Uani 1 1 d U
C7 C 0.36080(6) 0.37282(6) 0.07768(3) 0.03443(13) Uani 1 1 d U
H7 H 0.3905 0.4704 0.0639 0.041 Uiso 1 1 calc R
C8 C 0.41912(6) 0.35712(6) 0.16062(3) 0.03491(13) Uani 1 1 d U
H8 H 0.4898 0.4434 0.2024 0.042 Uiso 1 1 calc R
C9 C 0.37539(6) 0.21580(6) 0.18369(3) 0.03487(13) Uani 1 1 d U
C10 C 0.27368(6) 0.09139(6) 0.12056(3) 0.03446(13) Uani 1 1 d U
H10 H 0.2422 -0.0057 0.1350 0.041 Uiso 1 1 calc R
C11 C 0.21773(6) 0.10690(6) 0.03716(3) 0.03414(13) Uani 1 1 d U
H11 H 0.1500 0.0199 -0.0050 0.041 Uiso 1 1 calc R
C12 C 0.43833(6) 0.19506(6) 0.27168(3) 0.03470(13) Uani 1 1 d U
C13 C 0.62899(6) 0.26987(5) 0.39590(3) 0.03460(13) Uani 1 1 d U
C14 C 0.41906(6) 0.04892(5) 0.37371(3) 0.03334(13) Uani 1 1 d U
N7 N 0.57179(5) 0.29232(4) -0.24658(3) 0.03358(12) Uani 1 1 d U
N8 N 1.09119(5) 0.28090(5) 0.30921(3) 0.03320(12) Uani 1 1 d U
N9 N 1.05095(5) 0.15117(5) 0.42873(3) 0.03313(12) Uani 1 1 d U
N10 N 0.83758(5) 0.09434(5) 0.30514(3) 0.03351(12) Uani 1 1 d U
N11 N 1.28863(5) 0.33926(4) 0.43169(3) 0.03347(12) Uani 1 1 d U
H11A H 1.3498 0.4086 0.4081 0.040 Uiso 1 1 calc R
H11B H 1.3252 0.3257 0.4837 0.040 Uiso 1 1 calc R
N12 N 0.80761(5) -0.03338(4) 0.41787(3) 0.03338(11) Uani 1 1 d U
H12A H 0.8447 -0.0513 0.4685 0.040 Uiso 1 1 calc R
H12B H 0.7089 -0.0861 0.3899 0.040 Uiso 1 1 calc R
C15 C 0.72700(6) 0.34184(5) -0.21313(3) 0.03339(12) Uani 1 1 d U
H15 H 0.7964 0.3890 -0.2480 0.040 Uiso 1 1 calc R
C16 C 0.79308(6) 0.32896(5) -0.13122(3) 0.03342(13) Uani 1 1 d U
H16 H 0.9047 0.3656 -0.1116 0.040 Uiso 1 1 calc R
C17 C 0.69515(6) 0.26162(6) -0.07675(3) 0.03326(13) Uani 1 1 d U
C18 C 0.53389(6) 0.20868(5) -0.11247(3) 0.03346(13) Uani 1 1 d U
H18 H 0.4611 0.1606 -0.0794 0.040 Uiso 1 1 calc R
C19 C 0.47843(6) 0.22534(5) -0.19547(3) 0.03333(13) Uani 1 1 d U
H19 H 0.3673 0.1870 -0.2177 0.040 Uiso 1 1 calc R
C20 C 0.75980(6) 0.24801(5) 0.01300(3) 0.03336(13) Uani 1 1 d U
C21 C 0.92101(6) 0.30123(5) 0.04863(3) 0.03335(13) Uani 1 1 d U
H21 H 0.9927 0.3486 0.0148 0.040 Uiso 1 1 calc R
C22 C 0.98063(6) 0.28734(5) 0.13223(3) 0.03328(13) Uani 1 1 d U
H22 H 1.0917 0.3253 0.1548 0.040 Uiso 1 1 calc R
C23 C 0.87764(6) 0.21744(6) 0.18367(3) 0.03318(13) Uani 1 1 d U
C24 C 0.71685(6) 0.16469(5) 0.14901(3) 0.03314(13) Uani 1 1 d U
H24 H 0.6455 0.1171 0.1829 0.040 Uiso 1 1 calc R
C25 C 0.65744(6) 0.17980(5) 0.06580(3) 0.03334(13) Uani 1 1 d U
H25 H 0.5463 0.1438 0.0440 0.040 Uiso 1 1 calc R
C26 C 0.94048(6) 0.19806(5) 0.27203(3) 0.03331(13) Uani 1 1 d U
C27 C 1.14177(6) 0.25548(6) 0.38910(3) 0.03329(13) Uani 1 1 d U
C28 C 0.90146(6) 0.07416(5) 0.38341(3) 0.03315(12) Uani 1 1 d U
O1 O 0.00906(4) 0.33527(4) -0.41901(2) 0.03513(11) Uani 1 1 d D
H1A H 0.0323(7) 0.2750(5) -0.4521(3) 0.053 Uiso 1 1 d D
H1B H 0.0349(8) 0.3202(7) -0.36781(17) 0.053 Uiso 1 1 d D
O2 O 0.45041(4) 0.40649(4) -0.38540(2) 0.03567(11) Uani 1 1 d D
H2A H 0.4235(7) 0.4733(5) -0.3612(3) 0.054 Uiso 1 1 d D
H2B H 0.4899(7) 0.3738(7) -0.3437(3) 0.054 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
O O 0.0492 0.0322 '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
C1 N1 C5 115.95(4) y
C12 N2 C13 114.08(4) y
C14 N3 C13 114.84(4) y
C12 N4 C14 114.09(4) 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 ?
N1 C1 C2 123.96(5) y
N1 C1 H1 118 ?
C2 C1 H1 118 ?
C1 C2 C3 120.26(5) y
C1 C2 H2 119.9 ?
C3 C2 H2 119.9 ?
C4 C3 C2 115.32(5) y
C4 C3 C6 122.08(5) y
C2 C3 C6 122.60(5) y
C5 C4 C3 120.56(5) y
C5 C4 H4 119.7 ?
C3 C4 H4 119.7 ?
N1 C5 C4 123.93(4) y
N1 C5 H5 118 ?
C4 C5 H5 118 ?
C7 C6 C11 116.92(5) y
C7 C6 C3 121.95(5) y
C11 C6 C3 121.13(5) y
C8 C7 C6 121.69(5) y
C8 C7 H7 119.2 ?
C6 C7 H7 119.2 ?
C7 C8 C9 120.73(5) y
C7 C8 H8 119.6 ?
C9 C8 H8 119.6 ?
C10 C9 C8 118.22(5) y
C10 C9 C12 119.78(5) y
C8 C9 C12 121.97(5) y
C11 C10 C9 121.00(5) y
C11 C10 H10 119.5 ?
C9 C10 H10 119.5 ?
C10 C11 C6 121.42(5) y
C10 C11 H11 119.3 ?
C6 C11 H11 119.3 ?
N2 C12 N4 126.46(5) y
N2 C12 C9 117.85(4) y
N4 C12 C9 115.65(4) y
N5 C13 N3 117.77(5) y
N5 C13 N2 117.29(4) y
N3 C13 N2 124.94(5) y
N3 C14 N6 118.14(4) y
N3 C14 N4 125.28(4) y
N6 C14 N4 116.58(4) y
C15 N7 C19 115.82(4) y
C26 N8 C27 114.46(4) y
C28 N9 C27 114.84(4) y
C26 N10 C28 113.82(4) 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 ?
N7 C15 C16 124.24(4) y
N7 C15 H15 117.9 ?
C16 C15 H15 117.9 ?
C15 C16 C17 119.98(5) y
C15 C16 H16 120 ?
C17 C16 H16 120 ?
C18 C17 C16 115.40(5) y
C18 C17 C20 122.27(5) y
C16 C17 C20 122.33(5) y
C19 C18 C17 120.58(5) y
C19 C18 H18 119.7 ?
C17 C18 H18 119.7 ?
N7 C19 C18 123.96(4) y
N7 C19 H19 118 ?
C18 C19 H19 118 ?
C21 C20 C25 117.19(5) y
C21 C20 C17 122.18(5) y
C25 C20 C17 120.63(4) y
C20 C21 C22 121.91(5) y
C20 C21 H21 119 ?
C22 C21 H21 119 ?
C21 C22 C23 120.37(5) y
C21 C22 H22 119.8 ?
C23 C22 H22 119.8 ?
C24 C23 C22 118.22(5) y
C24 C23 C26 121.09(5) y
C22 C23 C26 120.67(4) y
C23 C24 C25 121.36(5) y
C23 C24 H24 119.3 ?
C25 C24 H24 119.3 ?
C24 C25 C20 120.94(5) y
C24 C25 H25 119.5 ?
C20 C25 H25 119.5 ?
N8 C26 N10 126.87(4) y
N8 C26 C23 117.50(4) y
N10 C26 C23 115.61(4) y
N11 C27 N8 117.65(4) y
N11 C27 N9 117.92(5) y
N8 C27 N9 124.42(5) y
N12 C28 N9 117.60(4) y
N12 C28 N10 116.87(4) y
N9 C28 N10 125.53(4) y
H1A O1 H1B 105.1(5) ?
H2A O2 H2B 105.1(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 1.3397(7) y
N1 C5 1.3465(6) y
N2 C12 1.3380(7) y
N2 C13 1.3557(6) y
N3 C14 1.3378(7) y
N3 C13 1.3515(7) y
N4 C12 1.3382(7) y
N4 C14 1.3562(6) y
N5 C13 1.3315(7) y
N5 H5a 0.88 ?
N5 H5b 0.88 ?
N6 C14 1.3380(6) y
N6 H6a 0.88 ?
N6 H6b 0.88 ?
C1 C2 1.3794(7) y
C1 H1 0.95 ?
C2 C3 1.4039(7) y
C2 H2 0.95 ?
C3 C4 1.4009(7) y
C3 C6 1.4850(7) y
C4 C5 1.3718(7) y
C4 H4 0.95 ?
C5 H5 0.95 ?
C6 C7 1.4010(7) y
C6 C11 1.4059(7) y
C7 C8 1.3817(7) y
C7 H7 0.95 ?
C8 C9 1.3969(7) y
C8 H8 0.95 ?
C9 C10 1.3918(7) y
C9 C12 1.4835(7) y
C10 C11 1.3818(7) y
C10 H10 0.95 ?
C11 H11 0.95 ?
N7 C15 1.3345(6) y
N7 C19 1.3389(6) y
N8 C26 1.3274(6) y
N8 C27 1.3560(6) y
N9 C28 1.3418(7) y
N9 C27 1.3605(7) y
N10 C26 1.3455(6) y
N10 C28 1.3491(6) y
N11 C27 1.3220(6) y
N11 H11a 0.88 ?
N11 H11b 0.88 ?
N12 C28 1.3394(6) y
N12 H12a 0.88 ?
N12 H12b 0.88 ?
C15 C16 1.3787(7) y
C15 H15 0.95 ?
C16 C17 1.4060(7) y
C16 H16 0.95 ?
C17 C18 1.3883(7) y
C17 C20 1.4874(7) y
C18 C19 1.3791(7) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 C21 1.3875(7) y
C20 C25 1.4128(7) y
C21 C22 1.3881(7) y
C21 H21 0.95 ?
C22 C23 1.4049(7) y
C22 H22 0.95 ?
C23 C24 1.3816(7) y
C23 C26 1.4833(7) y
C24 C25 1.3864(7) y
C24 H24 0.95 ?
C25 H25 0.95 ?
O1 H1a 0.851(5) ?
O1 H1b 0.851(5) ?
O2 H2a 0.851(5) ?
O2 H2b 0.851(5) ?
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 O1 0.88 2.18 2.9766(6) 149.9 1_656
N5 H5B O1 0.88 2.15 3.0070(6) 162.8 2_665
N6 H6A N3 0.88 2.11 2.9909(7) 175.3 2_656
N11 H11A O2 0.88 2.19 3.0441(6) 163.4 2_765
N11 H11B O2 0.88 2.1 2.9108(6) 152.1 1_656
N12 H12A N9 0.88 2.24 3.0963(6) 162.7 2_756
O1 H1A N9 0.851(5) 2.189(4) 3.0027(6) 160.0(5) 1_454
O1 H1B N1 0.851(5) 1.949(3) 2.7975(6) 174.1(7) .
O2 H2A N2 0.851(5) 2.173(3) 2.9787(6) 157.8(6) 2_665
O2 H2B N7 0.851(5) 1.973(5) 2.8220(6) 177.4(7) .
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 -0.39(8) y
N1 C1 C2 C3 1.17(8) y
C1 C2 C3 C4 -1.32(8) y
C1 C2 C3 C6 179.24(4) y
C2 C3 C4 C5 0.83(7) y
C6 C3 C4 C5 -179.73(5) y
C1 N1 C5 C4 -0.15(8) y
C3 C4 C5 N1 -0.11(8) y
C4 C3 C6 C7 -177.27(5) y
C2 C3 C6 C7 2.13(8) y
C4 C3 C6 C11 2.85(8) y
C2 C3 C6 C11 -177.75(5) y
C11 C6 C7 C8 0.41(8) y
C3 C6 C7 C8 -179.49(5) y
C6 C7 C8 C9 -1.32(8) y
C7 C8 C9 C10 0.99(8) y
C7 C8 C9 C12 178.85(4) y
C8 C9 C10 C11 0.22(8) y
C12 C9 C10 C11 -177.69(4) y
C9 C10 C11 C6 -1.13(8) y
C7 C6 C11 C10 0.81(8) y
C3 C6 C11 C10 -179.30(4) y
C13 N2 C12 N4 3.61(8) y
C13 N2 C12 C9 -174.18(4) y
C14 N4 C12 N2 1.07(8) y
C14 N4 C12 C9 178.90(4) y
C10 C9 C12 N2 157.99(5) y
C8 C9 C12 N2 -19.83(7) y
C10 C9 C12 N4 -20.03(7) y
C8 C9 C12 N4 162.14(5) y
C14 N3 C13 N5 -178.15(4) y
C14 N3 C13 N2 2.09(8) y
C12 N2 C13 N5 174.94(5) y
C12 N2 C13 N3 -5.30(8) y
C13 N3 C14 N6 -176.36(5) y
C13 N3 C14 N4 3.41(8) y
C12 N4 C14 N3 -4.89(7) y
C12 N4 C14 N6 174.89(5) y
C19 N7 C15 C16 -0.61(7) y
N7 C15 C16 C17 -0.77(8) y
C15 C16 C17 C18 1.50(7) y
C15 C16 C17 C20 -178.48(4) y
C16 C17 C18 C19 -0.95(7) y
C20 C17 C18 C19 179.04(4) y
C15 N7 C19 C18 1.22(7) y
C17 C18 C19 N7 -0.43(8) y
C18 C17 C20 C21 -179.88(5) y
C16 C17 C20 C21 0.10(8) y
C18 C17 C20 C25 -0.10(8) y
C16 C17 C20 C25 179.88(5) y
C25 C20 C21 C22 0.63(8) y
C17 C20 C21 C22 -179.58(4) y
C20 C21 C22 C23 0.22(8) y
C21 C22 C23 C24 -0.54(8) y
C21 C22 C23 C26 178.14(4) y
C22 C23 C24 C25 -0.03(8) y
C26 C23 C24 C25 -178.70(4) y
C23 C24 C25 C20 0.92(8) y
C21 C20 C25 C24 -1.20(8) y
C17 C20 C25 C24 179.01(4) y
C27 N8 C26 N10 -0.41(7) y
C27 N8 C26 C23 -178.73(4) y
C28 N10 C26 N8 -1.82(7) y
C28 N10 C26 C23 176.53(4) y
C24 C23 C26 N8 -164.29(5) y
C22 C23 C26 N8 17.08(7) y
C24 C23 C26 N10 17.20(7) y
C22 C23 C26 N10 -161.44(5) y
C26 N8 C27 N11 -176.82(4) y
C26 N8 C27 N9 2.21(7) y
C28 N9 C27 N11 177.50(4) y
C28 N9 C27 N8 -1.53(7) y
C27 N9 C28 N12 177.99(4) y
C27 N9 C28 N10 -1.08(8) y
C26 N10 C28 N12 -176.46(4) y
C26 N10 C28 N9 2.61(7) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144278
