#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/28/8102812.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_8102812
loop_
_publ_author_name
'Chun-Hua Zhang'
'Junjun Zhang'
'Wei Li'
'Bi-Hui Li'
_publ_section_title
;
 Crystal structure of
 4,4'-bis{[3-(2-pyridyl)-1,2,4-triazol-1-yl]methyl}biphenyl, C28H22N8,
 at 113 K
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              599
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C28 H22 N8'
_chemical_formula_weight         470.54
_chemical_name_systematic
; 
4,4'-bis{[3-(2-pyridyl)-1,2,4-
triazol-1-yl]-methyl}bipheny, C28H22N8
;
_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                90.00
_cell_angle_beta                 100.834(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0956(17)
_cell_length_b                   14.817(3)
_cell_length_c                   19.235(4)
_cell_measurement_reflns_used    6839
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.7
_cell_volume                     2266.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15376
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.9828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.167
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0387
_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)+(0.0518P)²+0.1173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                3548
_reflns_number_total             3992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3132.cff
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               8102812
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.73992(14) 0.09158(9) 1.11066(6) 0.0242(3) Uani 1 1 d . . .
N2 N 0.93912(14) 0.28208(8) 1.21388(6) 0.0233(3) Uani 1 1 d . . .
N3 N 1.00174(14) 0.34045(8) 1.11292(6) 0.0242(3) Uani 1 1 d . . .
N4 N 0.90467(14) 0.26489(8) 1.09848(6) 0.0201(3) Uani 1 1 d . . .
N5 N -0.41419(13) 0.48345(8) 0.79842(6) 0.0181(3) Uani 1 1 d . . .
N6 N -0.47827(14) 0.54794(8) 0.83665(6) 0.0233(3) Uani 1 1 d . . .
N7 N -0.46379(15) 0.60089(8) 0.72766(6) 0.0254(3) Uani 1 1 d . . .
N8 N -0.28613(14) 0.38516(8) 0.68807(6) 0.0225(3) Uani 1 1 d . . .
C1 C 0.66031(18) 0.01493(11) 1.12057(8) 0.0274(4) Uani 1 1 d . . .
H1 H 0.6358 -0.0259 1.0819 0.033 Uiso 1 1 calc R . .
C2 C 0.61121(18) -0.00906(11) 1.18298(8) 0.0266(3) Uani 1 1 d . . .
H2 H 0.5575 -0.0652 1.1874 0.032 Uiso 1 1 calc R . .
C3 C 0.64226(18) 0.05083(11) 1.23883(8) 0.0271(4) Uani 1 1 d . . .
H3 H 0.6089 0.0370 1.2824 0.032 Uiso 1 1 calc R . .
C4 C 0.72248(17) 0.13106(10) 1.23039(7) 0.0239(3) Uani 1 1 d . . .
H4 H 0.7439 0.1737 1.2679 0.029 Uiso 1 1 calc R . .
C5 C 0.77145(16) 0.14863(10) 1.16635(7) 0.0193(3) Uani 1 1 d . . .
C6 C 0.86825(16) 0.23111(10) 1.15893(7) 0.0189(3) Uani 1 1 d . . .
C7 C 1.01873(17) 0.34666(10) 1.18253(8) 0.0246(3) Uani 1 1 d . . .
H7 H 1.0825 0.3933 1.2089 0.030 Uiso 1 1 calc R . .
C8 C 0.84519(17) 0.24003(10) 1.02452(7) 0.0210(3) Uani 1 1 d . . .
H8A H 0.8600 0.1742 1.0191 0.025 Uiso 1 1 calc R . .
H8B H 0.9146 0.2713 0.9947 0.025 Uiso 1 1 calc R . .
C9 C 0.66265(17) 0.26397(9) 0.99870(7) 0.0191(3) Uani 1 1 d . . .
C10 C 0.57059(16) 0.21771(9) 0.94146(7) 0.0196(3) Uani 1 1 d . . .
H10 H 0.6213 0.1691 0.9211 0.023 Uiso 1 1 calc R . .
C11 C 0.40603(16) 0.24150(9) 0.91368(7) 0.0191(3) Uani 1 1 d . . .
H11 H 0.3467 0.2098 0.8737 0.023 Uiso 1 1 calc R . .
C12 C 0.32506(16) 0.31137(9) 0.94333(7) 0.0170(3) Uani 1 1 d . . .
C13 C 0.41784(17) 0.35628(10) 1.00157(7) 0.0218(3) Uani 1 1 d . . .
H13 H 0.3661 0.4032 1.0234 0.026 Uiso 1 1 calc R . .
C14 C 0.58403(17) 0.33390(10) 1.02824(7) 0.0216(3) Uani 1 1 d . . .
H14 H 0.6450 0.3667 1.0672 0.026 Uiso 1 1 calc R . .
C15 C 0.14754(16) 0.33546(9) 0.91394(7) 0.0169(3) Uani 1 1 d . . .
C16 C 0.04112(16) 0.27335(9) 0.87284(7) 0.0185(3) Uani 1 1 d . . .
H16 H 0.0832 0.2154 0.8643 0.022 Uiso 1 1 calc R . .
C17 C -0.12428(16) 0.29464(10) 0.84441(7) 0.0188(3) Uani 1 1 d . . .
H17 H -0.1927 0.2519 0.8154 0.023 Uiso 1 1 calc R . .
C18 C -0.19148(16) 0.37756(9) 0.85771(6) 0.0170(3) Uani 1 1 d . . .
C19 C -0.08768(17) 0.44014(9) 0.89876(7) 0.0190(3) Uani 1 1 d . . .
H19 H -0.1317 0.4972 0.9085 0.023 Uiso 1 1 calc R . .
C20 C 0.07978(16) 0.41983(10) 0.92561(7) 0.0189(3) Uani 1 1 d . . .
H20 H 0.1495 0.4640 0.9524 0.023 Uiso 1 1 calc R . .
C21 C -0.37563(16) 0.39456(9) 0.83061(7) 0.0190(3) Uani 1 1 d . . .
H21A H -0.4187 0.3477 0.7951 0.023 Uiso 1 1 calc R . .
H21B H -0.4364 0.3879 0.8704 0.023 Uiso 1 1 calc R . .
C22 C -0.50497(18) 0.61608(10) 0.79157(7) 0.0264(3) Uani 1 1 d . . .
H22 H -0.5501 0.6720 0.8033 0.032 Uiso 1 1 calc R . .
C23 C -0.40673(16) 0.51629(10) 0.73324(7) 0.0184(3) Uani 1 1 d . . .
C24 C -0.34646(15) 0.46902(10) 0.67558(7) 0.0191(3) Uani 1 1 d . . .
C25 C -0.35585(17) 0.51279(11) 0.61077(7) 0.0272(4) Uani 1 1 d . . .
H25 H -0.4003 0.5721 0.6039 0.033 Uiso 1 1 calc R . .
C26 C -0.29934(19) 0.46826(12) 0.55678(8) 0.0329(4) Uani 1 1 d . . .
H26 H -0.3038 0.4965 0.5121 0.040 Uiso 1 1 calc R . .
C27 C -0.23602(19) 0.38170(12) 0.56886(8) 0.0314(4) Uani 1 1 d . . .
H27 H -0.1960 0.3494 0.5327 0.038 Uiso 1 1 calc R . .
C28 C -0.23221(17) 0.34333(11) 0.63465(8) 0.0270(4) Uani 1 1 d . . .
H28 H -0.1889 0.2839 0.6425 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 0.0033 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
_geom_angle_publ_flag
C1 N1 C5 116.29(12) . . ?
C6 N2 C7 102.48(12) . . ?
C7 N3 N4 102.07(11) . . ?
C6 N4 N3 109.85(11) . . ?
C6 N4 C8 131.35(12) . . ?
N3 N4 C8 118.45(11) . . ?
C23 N5 N6 109.50(11) . . ?
C23 N5 C21 132.11(11) . . ?
N6 N5 C21 118.30(10) . . ?
C22 N6 N5 102.30(11) . . ?
C23 N7 C22 102.96(11) . . ?
C24 N8 C28 116.82(12) . . ?
N1 C1 C2 124.62(14) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 118.13(15) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 118.94(13) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.06(13) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.93(13) . . ?
N1 C5 C6 117.85(12) . . ?
C4 C5 C6 119.18(12) . . ?
N2 C6 N4 109.94(13) . . ?
N2 C6 C5 123.29(12) . . ?
N4 C6 C5 126.73(12) . . ?
N3 C7 N2 115.66(13) . . ?
N3 C7 H7 122.2 . . ?
N2 C7 H7 122.2 . . ?
N4 C8 C9 112.59(11) . . ?
N4 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N4 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 118.20(13) . . ?
C10 C9 C8 119.40(12) . . ?
C14 C9 C8 122.34(13) . . ?
C11 C10 C9 120.95(13) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 121.35(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.15(12) . . ?
C13 C12 C15 121.83(12) . . ?
C11 C12 C15 121.02(12) . . ?
C14 C13 C12 121.44(13) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C9 120.87(13) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C16 C15 C20 117.36(12) . . ?
C16 C15 C12 120.38(13) . . ?
C20 C15 C12 122.26(12) . . ?
C17 C16 C15 121.35(13) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.86(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 118.59(12) . . ?
C17 C18 C21 118.80(12) . . ?
C19 C18 C21 122.52(12) . . ?
C20 C19 C18 120.58(13) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C15 121.19(13) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
N5 C21 C18 114.56(11) . . ?
N5 C21 H21A 108.6 . . ?
C18 C21 H21A 108.6 . . ?
N5 C21 H21B 108.6 . . ?
C18 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N6 C22 N7 115.56(13) . . ?
N6 C22 H22 122.2 . . ?
N7 C22 H22 122.2 . . ?
N7 C23 N5 109.68(11) . . ?
N7 C23 C24 123.11(12) . . ?
N5 C23 C24 127.21(13) . . ?
N8 C24 C25 123.25(13) . . ?
N8 C24 C23 117.89(12) . . ?
C25 C24 C23 118.85(13) . . ?
C26 C25 C24 118.72(15) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C27 118.79(14) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 118.59(14) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
N8 C28 C27 123.83(15) . . ?
N8 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3370(19) . ?
N1 C5 1.3506(18) . ?
N2 C6 1.3375(18) . ?
N2 C7 1.3567(18) . ?
N3 C7 1.3233(18) . ?
N3 N4 1.3660(16) . ?
N4 C6 1.3484(17) . ?
N4 C8 1.4607(17) . ?
N5 C23 1.3567(17) . ?
N5 N6 1.3660(15) . ?
N5 C21 1.4639(17) . ?
N6 C22 1.3219(18) . ?
N7 C23 1.3332(18) . ?
N7 C22 1.3517(17) . ?
N8 C24 1.3402(18) . ?
N8 C28 1.3414(18) . ?
C1 C2 1.3802(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3877(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.473(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.5101(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.3889(19) . ?
C9 C14 1.3920(19) . ?
C10 C11 1.3845(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.4027(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.3948(19) . ?
C12 C15 1.4856(19) . ?
C13 C14 1.3870(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.3994(19) . ?
C15 C20 1.4001(19) . ?
C16 C17 1.3843(19) . ?
C16 H16 0.9500 . ?
C17 C18 1.3867(19) . ?
C17 H17 0.9500 . ?
C18 C19 1.3929(19) . ?
C18 C21 1.5051(18) . ?
C19 C20 1.3900(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22 0.9500 . ?
C23 C24 1.4705(19) . ?
C24 C25 1.3946(19) . ?
C25 C26 1.379(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 H28 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
_geom_torsion_publ_flag
C7 N3 N4 C6 0.55(14) . . . . ?
C7 N3 N4 C8 174.54(11) . . . . ?
C23 N5 N6 C22 -0.16(14) . . . . ?
C21 N5 N6 C22 -177.15(11) . . . . ?
C5 N1 C1 C2 -0.7(2) . . . . ?
N1 C1 C2 C3 1.7(2) . . . . ?
C1 C2 C3 C4 -0.9(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C1 N1 C5 C4 -1.2(2) . . . . ?
C1 N1 C5 C6 176.26(12) . . . . ?
C3 C4 C5 N1 1.9(2) . . . . ?
C3 C4 C5 C6 -175.48(13) . . . . ?
C7 N2 C6 N4 -0.23(15) . . . . ?
C7 N2 C6 C5 177.50(12) . . . . ?
N3 N4 C6 N2 -0.20(15) . . . . ?
C8 N4 C6 N2 -173.16(13) . . . . ?
N3 N4 C6 C5 -177.84(12) . . . . ?
C8 N4 C6 C5 9.2(2) . . . . ?
N1 C5 C6 N2 -164.67(13) . . . . ?
C4 C5 C6 N2 12.9(2) . . . . ?
N1 C5 C6 N4 12.7(2) . . . . ?
C4 C5 C6 N4 -169.79(13) . . . . ?
N4 N3 C7 N2 -0.74(15) . . . . ?
C6 N2 C7 N3 0.64(16) . . . . ?
C6 N4 C8 C9 69.56(18) . . . . ?
N3 N4 C8 C9 -102.91(13) . . . . ?
N4 C8 C9 C10 -156.47(12) . . . . ?
N4 C8 C9 C14 26.46(18) . . . . ?
C14 C9 C10 C11 1.1(2) . . . . ?
C8 C9 C10 C11 -176.06(12) . . . . ?
C9 C10 C11 C12 -1.7(2) . . . . ?
C10 C11 C12 C13 0.52(19) . . . . ?
C10 C11 C12 C15 -178.97(12) . . . . ?
C11 C12 C13 C14 1.1(2) . . . . ?
C15 C12 C13 C14 -179.38(12) . . . . ?
C12 C13 C14 C9 -1.7(2) . . . . ?
C10 C9 C14 C13 0.5(2) . . . . ?
C8 C9 C14 C13 177.61(12) . . . . ?
C13 C12 C15 C16 -158.55(13) . . . . ?
C11 C12 C15 C16 20.92(19) . . . . ?
C13 C12 C15 C20 21.59(19) . . . . ?
C11 C12 C15 C20 -158.94(12) . . . . ?
C20 C15 C16 C17 0.44(19) . . . . ?
C12 C15 C16 C17 -179.43(11) . . . . ?
C15 C16 C17 C18 -2.1(2) . . . . ?
C16 C17 C18 C19 1.74(19) . . . . ?
C16 C17 C18 C21 -175.01(11) . . . . ?
C17 C18 C19 C20 0.16(19) . . . . ?
C21 C18 C19 C20 176.78(12) . . . . ?
C18 C19 C20 C15 -1.78(19) . . . . ?
C16 C15 C20 C19 1.46(19) . . . . ?
C12 C15 C20 C19 -178.67(12) . . . . ?
C23 N5 C21 C18 80.45(17) . . . . ?
N6 N5 C21 C18 -103.37(13) . . . . ?
C17 C18 C21 N5 -136.57(12) . . . . ?
C19 C18 C21 N5 46.82(17) . . . . ?
N5 N6 C22 N7 0.08(16) . . . . ?
C23 N7 C22 N6 0.03(16) . . . . ?
C22 N7 C23 N5 -0.14(15) . . . . ?
C22 N7 C23 C24 179.80(12) . . . . ?
N6 N5 C23 N7 0.20(15) . . . . ?
C21 N5 C23 N7 176.63(12) . . . . ?
N6 N5 C23 C24 -179.74(12) . . . . ?
C21 N5 C23 C24 -3.3(2) . . . . ?
C28 N8 C24 C25 0.4(2) . . . . ?
C28 N8 C24 C23 179.87(12) . . . . ?
N7 C23 C24 N8 177.59(12) . . . . ?
N5 C23 C24 N8 -2.5(2) . . . . ?
N7 C23 C24 C25 -2.9(2) . . . . ?
N5 C23 C24 C25 177.01(13) . . . . ?
N8 C24 C25 C26 -0.5(2) . . . . ?
C23 C24 C25 C26 -179.96(13) . . . . ?
C24 C25 C26 C27 0.2(2) . . . . ?
C25 C26 C27 C28 0.1(2) . . . . ?
C24 N8 C28 C27 -0.1(2) . . . . ?
C26 C27 C28 N8 -0.2(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653998
