#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/96/2229687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2229687
loop_
_publ_author_name
'Rosepriya, S.'
'Thiruvalluvar, A.'
'Jayabharathi, J.'
'Venkatesh Perumal, M.'
'Butcher, R. J.'
'Jasinski, J. P.'
'Golen, J. A.'
_publ_section_title
;
 1,2-Diphenyl-1H-imidazo[4,5-f][1,10]phenanthroline
;
_journal_coeditor_code           HG5009
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o989
_journal_paper_doi               10.1107/S1600536811010890
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H16 N4'
_chemical_formula_moiety         'C25 H16 N4'
_chemical_formula_structural     'C25 H16 N4'
_chemical_formula_sum            'C25 H16 N4'
_chemical_formula_weight         372.42
_chemical_melting_point          579
_chemical_name_common            1H-imidazole
_chemical_name_systematic
;
1,2-Diphenyl-1H-imidazo[4,5-f][1,10]phenanthroline
;
_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
_cell_angle_alpha                100.219(6)
_cell_angle_beta                 110.310(7)
_cell_angle_gamma                102.475(6)
_cell_formula_units_Z            2
_cell_length_a                   8.8693(7)
_cell_length_b                   10.0637(6)
_cell_length_c                   11.8960(9)
_cell_measurement_reflns_used    3954
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      70.5607
_cell_measurement_theta_min      4.6777
_cell_volume                     934.63(14)
_computing_cell_refinement       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlisPRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5832
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         4.68
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisRED; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.1268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1169
_reflns_number_gt                3121
_reflns_number_total             3522
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg5009.cif
_cod_data_source_block           I
_cod_database_code               2229687
_cod_database_fobs_code          2229687
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
N N1 0.44262(13) 0.14038(11) 0.37008(9) 0.0404(3) Uani d . 1.000
N N3 0.21256(13) 0.07897(11) 0.41050(10) 0.0436(3) Uani d . 1.000
N N10 0.70826(15) 0.57164(12) 0.72960(11) 0.0510(4) Uani d . 1.000
N N13 0.4425(2) 0.47849(14) 0.78916(13) 0.0678(5) Uani d . 1.000
C C2 0.28544(15) 0.04678(13) 0.33444(12) 0.0414(4) Uani d . 1.000
C C4 0.32764(16) 0.19978(13) 0.49979(11) 0.0407(4) Uani d . 1.000
C C5 0.47004(15) 0.24080(13) 0.47676(11) 0.0394(3) Uani d . 1.000
C C6 0.60568(15) 0.36743(13) 0.55079(11) 0.0399(3) Uani d . 1.000
C C7 0.74828(17) 0.41987(15) 0.52720(13) 0.0503(4) Uani d . 1.000
C C8 0.86537(19) 0.54488(16) 0.60380(14) 0.0555(5) Uani d . 1.000
C C9 0.83894(19) 0.61654(15) 0.70255(13) 0.0546(4) Uani d . 1.000
C C11 0.59107(17) 0.44797(13) 0.65524(11) 0.0425(4) Uani d . 1.000
C C12 0.44390(18) 0.40051(14) 0.68438(12) 0.0462(4) Uani d . 1.000
C C14 0.3052(3) 0.4386(2) 0.81063(19) 0.0818(7) Uani d . 1.000
C C15 0.1641(3) 0.32423(19) 0.73479(18) 0.0710(7) Uani d . 1.000
C C16 0.1669(2) 0.24145(16) 0.63142(15) 0.0550(5) Uani d . 1.000
C C17 0.31040(17) 0.27871(14) 0.60500(12) 0.0436(4) Uani d . 1.000
C C18 0.54455(15) 0.13773(12) 0.29871(11) 0.0392(3) Uani d . 1.000
C C19 0.68211(17) 0.08736(15) 0.33628(14) 0.0511(4) Uani d . 1.000
C C20 0.7747(2) 0.08003(17) 0.26423(16) 0.0598(5) Uani d . 1.000
C C21 0.72777(19) 0.12065(16) 0.15536(15) 0.0584(5) Uani d . 1.000
C C22 0.5928(2) 0.17260(17) 0.12019(14) 0.0582(5) Uani d . 1.000
C C23 0.50057(17) 0.18306(15) 0.19273(13) 0.0487(4) Uani d . 1.000
C C24 0.21038(15) -0.07711(13) 0.22359(11) 0.0418(4) Uani d . 1.000
C C25 0.29258(18) -0.17796(15) 0.21043(13) 0.0515(4) Uani d . 1.000
C C26 0.2173(2) -0.29636(15) 0.10929(14) 0.0581(5) Uani d . 1.000
C C27 0.0601(2) -0.31457(15) 0.01978(13) 0.0578(5) Uani d . 1.000
C C28 -0.02154(19) -0.21497(18) 0.03113(14) 0.0599(5) Uani d . 1.000
C C29 0.05283(17) -0.09633(16) 0.13260(13) 0.0526(4) Uani d . 1.000
H H7 0.76323 0.36890 0.45861 0.0604 Uiso calc R 1.000
H H8 0.96307 0.58201 0.58965 0.0666 Uiso calc R 1.000
H H9 0.92067 0.70407 0.75433 0.0655 Uiso calc R 1.000
H H14 0.30294 0.49252 0.88384 0.0983 Uiso calc R 1.000
H H15 0.06790 0.30395 0.75426 0.0852 Uiso calc R 1.000
H H16 0.07396 0.16076 0.57882 0.0660 Uiso calc R 1.000
H H19 0.71247 0.05821 0.41066 0.0613 Uiso calc R 1.000
H H20 0.87050 0.04707 0.28955 0.0718 Uiso calc R 1.000
H H21 0.78933 0.11258 0.10446 0.0701 Uiso calc R 1.000
H H22 0.56247 0.20157 0.04571 0.0698 Uiso calc R 1.000
H H23 0.40854 0.22091 0.16961 0.0584 Uiso calc R 1.000
H H25 0.40137 -0.16534 0.27149 0.0618 Uiso calc R 1.000
H H26 0.27385 -0.36536 0.10130 0.0697 Uiso calc R 1.000
H H27 0.00829 -0.39617 -0.04980 0.0693 Uiso calc R 1.000
H H28 -0.12955 -0.22749 -0.03092 0.0718 Uiso calc R 1.000
H H29 -0.00436 -0.02771 0.13996 0.0631 Uiso calc R 1.000
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 N1 C5 . . . 106.40(11) no
C2 N1 C18 . . . 124.47(10) no
C5 N1 C18 . . . 128.80(11) no
C2 N3 C4 . . . 104.52(12) no
C9 N10 C11 . . . 117.80(13) no
C12 N13 C14 . . . 116.67(16) no
N1 C2 N3 . . . 112.63(11) no
N1 C2 C24 . . . 122.78(12) no
N3 C2 C24 . . . 124.59(13) no
N3 C4 C5 . . . 111.31(12) no
N3 C4 C17 . . . 127.30(13) no
C5 C4 C17 . . . 121.38(12) no
N1 C5 C4 . . . 105.14(11) no
N1 C5 C6 . . . 131.74(13) no
C4 C5 C6 . . . 123.04(12) no
C5 C6 C7 . . . 125.74(12) no
C5 C6 C11 . . . 116.56(13) no
C7 C6 C11 . . . 117.68(12) no
C6 C7 C8 . . . 119.33(14) no
C7 C8 C9 . . . 118.70(16) no
N10 C9 C8 . . . 124.49(14) no
N10 C11 C6 . . . 121.98(14) no
N10 C11 C12 . . . 117.39(12) no
C6 C11 C12 . . . 120.61(12) no
N13 C12 C11 . . . 117.44(13) no
N13 C12 C17 . . . 122.17(15) no
C11 C12 C17 . . . 120.40(12) no
N13 C14 C15 . . . 125.3(2) no
C14 C15 C16 . . . 118.5(2) no
C15 C16 C17 . . . 118.39(17) no
C4 C17 C12 . . . 117.84(14) no
C4 C17 C16 . . . 123.29(13) no
C12 C17 C16 . . . 118.86(13) no
N1 C18 C19 . . . 119.73(11) no
N1 C18 C23 . . . 118.93(13) no
C19 C18 C23 . . . 121.33(14) no
C18 C19 C20 . . . 119.13(14) no
C19 C20 C21 . . . 119.88(17) no
C20 C21 C22 . . . 120.41(16) no
C21 C22 C23 . . . 120.35(15) no
C18 C23 C22 . . . 118.84(15) no
C2 C24 C25 . . . 121.16(12) no
C2 C24 C29 . . . 119.87(13) no
C25 C24 C29 . . . 118.94(13) no
C24 C25 C26 . . . 120.44(14) no
C25 C26 C27 . . . 120.03(16) no
C26 C27 C28 . . . 120.05(14) no
C27 C28 C29 . . . 120.24(15) no
C24 C29 C28 . . . 120.30(15) no
C6 C7 H7 . . . 120.00 no
C8 C7 H7 . . . 120.00 no
C7 C8 H8 . . . 121.00 no
C9 C8 H8 . . . 121.00 no
N10 C9 H9 . . . 118.00 no
C8 C9 H9 . . . 118.00 no
N13 C14 H14 . . . 117.00 no
C15 C14 H14 . . . 117.00 no
C14 C15 H15 . . . 121.00 no
C16 C15 H15 . . . 121.00 no
C15 C16 H16 . . . 121.00 no
C17 C16 H16 . . . 121.00 no
C18 C19 H19 . . . 120.00 no
C20 C19 H19 . . . 120.00 no
C19 C20 H20 . . . 120.00 no
C21 C20 H20 . . . 120.00 no
C20 C21 H21 . . . 120.00 no
C22 C21 H21 . . . 120.00 no
C21 C22 H22 . . . 120.00 no
C23 C22 H22 . . . 120.00 no
C18 C23 H23 . . . 121.00 no
C22 C23 H23 . . . 121.00 no
C24 C25 H25 . . . 120.00 no
C26 C25 H25 . . . 120.00 no
C25 C26 H26 . . . 120.00 no
C27 C26 H26 . . . 120.00 no
C26 C27 H27 . . . 120.00 no
C28 C27 H27 . . . 120.00 no
C27 C28 H28 . . . 120.00 no
C29 C28 H28 . . . 120.00 no
C24 C29 H29 . . . 120.00 no
C28 C29 H29 . . . 120.00 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C2 . . 1.3752(18) no
N1 C5 . . 1.3840(16) no
N1 C18 . . 1.4402(18) no
N3 C2 . . 1.3168(18) no
N3 C4 . . 1.3789(17) no
N10 C9 . . 1.317(2) no
N10 C11 . . 1.3506(18) no
N13 C12 . . 1.356(2) no
N13 C14 . . 1.323(3) no
C2 C24 . . 1.4782(18) no
C4 C5 . . 1.377(2) no
C4 C17 . . 1.4330(19) no
C5 C6 . . 1.4321(18) no
C6 C7 . . 1.403(2) no
C6 C11 . . 1.4204(18) no
C7 C8 . . 1.365(2) no
C8 C9 . . 1.385(2) no
C11 C12 . . 1.468(2) no
C12 C17 . . 1.408(2) no
C14 C15 . . 1.389(3) no
C15 C16 . . 1.369(3) no
C16 C17 . . 1.405(2) no
C18 C19 . . 1.384(2) no
C18 C23 . . 1.3745(19) no
C19 C20 . . 1.381(2) no
C20 C21 . . 1.380(2) no
C21 C22 . . 1.372(3) no
C22 C23 . . 1.386(2) no
C24 C25 . . 1.389(2) no
C24 C29 . . 1.386(2) no
C25 C26 . . 1.380(2) no
C26 C27 . . 1.379(2) no
C27 C28 . . 1.371(3) no
C28 C29 . . 1.383(2) no
C7 H7 . . 0.9500 no
C8 H8 . . 0.9500 no
C9 H9 . . 0.9500 no
C14 H14 . . 0.9500 no
C15 H15 . . 0.9500 no
C16 H16 . . 0.9500 no
C19 H19 . . 0.9500 no
C20 H20 . . 0.9500 no
C21 H21 . . 0.9500 no
C22 H22 . . 0.9500 no
C23 H23 . . 0.9500 no
C25 H25 . . 0.9500 no
C26 H26 . . 0.9500 no
C27 H27 . . 0.9500 no
C28 H28 . . 0.9500 no
C29 H29 . . 0.9500 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
N10 N13 2.716(2) . . no
N13 C23 3.290(2) . 2_666 no
N13 N10 2.716(2) . . no
N3 H19 2.7100 . 2_656 no
N3 H16 2.7900 . . no
N3 H20 2.7900 . 1_455 no
N10 H23 2.7900 . 2_666 no
N10 H27 2.9200 . 1_666 no
N10 H28 2.8500 . 1_666 no
N13 H23 2.9000 . 2_666 no
C4 C8 3.551(2) . 2_666 no
C4 C9 3.418(2) . 2_666 no
C5 C9 3.585(2) . 2_666 no
C6 C11 3.5427(19) . 2_666 no
C7 C18 3.2173(19) . . no
C7 C12 3.532(2) . 2_666 no
C7 C19 3.497(2) . . no
C8 C17 3.439(2) . 2_666 no
C8 C4 3.551(2) . 2_666 no
C9 C4 3.418(2) . 2_666 no
C9 C27 3.452(2) . 1_666 no
C9 C5 3.585(2) . 2_666 no
C11 C26 3.521(2) . 2_656 no
C11 C6 3.5427(19) . 2_666 no
C11 C25 3.551(2) . 2_656 no
C12 C7 3.532(2) . 2_666 no
C15 C29 3.597(3) . 2_556 no
C17 C8 3.439(2) . 2_666 no
C18 C7 3.2173(19) . . no
C18 C25 3.211(2) . . no
C19 C7 3.497(2) . . no
C19 C25 3.509(2) . . no
C23 C24 3.421(2) . . no
C23 N13 3.290(2) . 2_666 no
C24 C23 3.421(2) . . no
C25 C18 3.211(2) . . no
C25 C19 3.509(2) . . no
C25 C11 3.551(2) . 2_656 no
C26 C11 3.521(2) . 2_656 no
C27 C9 3.452(2) . 1_444 no
C27 C27 3.549(2) . 2_545 no
C29 C15 3.597(3) . 2_556 no
C4 H25 3.0700 . 2_656 no
C4 H19 2.9700 . 2_656 no
C9 H27 2.8500 . 1_666 no
C11 H26 3.0600 . 2_656 no
C12 H26 3.0300 . 2_656 no
C12 H25 3.0200 . 2_656 no
C17 H25 3.0400 . 2_656 no
C18 H25 2.9500 . . no
C18 H7 2.5900 . . no
C19 H7 2.7600 . . no
C19 H25 2.9200 . . no
C20 H29 3.0900 . 1_655 no
C21 H9 2.9300 . 2_766 no
C24 H15 3.1000 . 2_556 no
C27 H21 3.0600 . 2_655 no
C27 H9 3.0200 . 1_444 no
C27 H27 2.9500 . 2_545 no
C28 H9 3.0800 . 1_444 no
C28 H15 2.9800 . 2_556 no
C29 H15 2.8900 . 2_556 no
H7 C18 2.5900 . . no
H7 C19 2.7600 . . no
H9 C27 3.0200 . 1_666 no
H9 C28 3.0800 . 1_666 no
H9 C21 2.9300 . 2_766 no
H9 H21 2.5900 . 2_766 no
H15 C24 3.1000 . 2_556 no
H15 C28 2.9800 . 2_556 no
H15 C29 2.8900 . 2_556 no
H16 N3 2.7900 . . no
H19 N3 2.7100 . 2_656 no
H19 C4 2.9700 . 2_656 no
H20 N3 2.7900 . 1_655 no
H20 H29 2.4900 . 1_655 no
H21 H29 2.5100 . 1_655 no
H21 C27 3.0600 . 2_655 no
H21 H9 2.5900 . 2_766 no
H23 N10 2.7900 . 2_666 no
H23 N13 2.9000 . 2_666 no
H23 H28 2.4700 . 2_555 no
H25 C18 2.9500 . . no
H25 C19 2.9200 . . no
H25 C4 3.0700 . 2_656 no
H25 C12 3.0200 . 2_656 no
H25 C17 3.0400 . 2_656 no
H26 C11 3.0600 . 2_656 no
H26 C12 3.0300 . 2_656 no
H27 N10 2.9200 . 1_444 no
H27 C9 2.8500 . 1_444 no
H27 C27 2.9500 . 2_545 no
H27 H27 2.5800 . 2_545 no
H28 N10 2.8500 . 1_444 no
H28 H23 2.4700 . 2_555 no
H29 C20 3.0900 . 1_455 no
H29 H20 2.4900 . 1_455 no
H29 H21 2.5100 . 1_455 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C15 H15 Cg6 2_556 0.95 2.86 3.757(3) 157 yes
C25 H25 Cg4 2_656 0.95 2.75 3.4835(16) 135 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 N1 C2 N3 . . . . -0.73(15) no
C5 N1 C2 C24 . . . . -179.76(12) no
C18 N1 C2 N3 . . . . -174.58(12) no
C18 N1 C2 C24 . . . . 6.4(2) no
C2 N1 C5 C4 . . . . 0.88(14) no
C2 N1 C5 C6 . . . . -175.82(14) no
C18 N1 C5 C4 . . . . 174.37(12) no
C18 N1 C5 C6 . . . . -2.3(2) no
C2 N1 C18 C19 . . . . -104.93(15) no
C2 N1 C18 C23 . . . . 73.81(17) no
C5 N1 C18 C19 . . . . 82.65(17) no
C5 N1 C18 C23 . . . . -98.62(16) no
C4 N3 C2 N1 . . . . 0.24(15) no
C4 N3 C2 C24 . . . . 179.25(12) no
C2 N3 C4 C5 . . . . 0.35(15) no
C2 N3 C4 C17 . . . . -179.93(14) no
C11 N10 C9 C8 . . . . -0.7(2) no
C9 N10 C11 C6 . . . . -0.1(2) no
C9 N10 C11 C12 . . . . -178.58(13) no
C14 N13 C12 C11 . . . . 176.58(15) no
C14 N13 C12 C17 . . . . -3.2(2) no
C12 N13 C14 C15 . . . . 0.0(3) no
N1 C2 C24 C25 . . . . 56.56(19) no
N1 C2 C24 C29 . . . . -125.55(15) no
N3 C2 C24 C25 . . . . -122.35(16) no
N3 C2 C24 C29 . . . . 55.54(19) no
N3 C4 C5 N1 . . . . -0.78(15) no
N3 C4 C5 C6 . . . . 176.28(12) no
C17 C4 C5 N1 . . . . 179.48(12) no
C17 C4 C5 C6 . . . . -3.5(2) no
N3 C4 C17 C12 . . . . -179.46(13) no
N3 C4 C17 C16 . . . . -0.3(2) no
C5 C4 C17 C12 . . . . 0.2(2) no
C5 C4 C17 C16 . . . . 179.43(14) no
N1 C5 C6 C7 . . . . 0.8(2) no
N1 C5 C6 C11 . . . . 179.13(13) no
C4 C5 C6 C7 . . . . -175.39(14) no
C4 C5 C6 C11 . . . . 2.93(19) no
C5 C6 C7 C8 . . . . 177.87(14) no
C11 C6 C7 C8 . . . . -0.4(2) no
C5 C6 C11 N10 . . . . -177.82(12) no
C5 C6 C11 C12 . . . . 0.63(19) no
C7 C6 C11 N10 . . . . 0.6(2) no
C7 C6 C11 C12 . . . . 179.08(13) no
C6 C7 C8 C9 . . . . -0.3(2) no
C7 C8 C9 N10 . . . . 0.9(2) no
N10 C11 C12 N13 . . . . -4.9(2) no
N10 C11 C12 C17 . . . . 174.82(13) no
C6 C11 C12 N13 . . . . 176.55(13) no
C6 C11 C12 C17 . . . . -3.7(2) no
N13 C12 C17 C4 . . . . -177.04(14) no
N13 C12 C17 C16 . . . . 3.7(2) no
C11 C12 C17 C4 . . . . 3.2(2) no
C11 C12 C17 C16 . . . . -176.00(14) no
N13 C14 C15 C16 . . . . 2.6(3) no
C14 C15 C16 C17 . . . . -1.9(3) no
C15 C16 C17 C4 . . . . 179.78(16) no
C15 C16 C17 C12 . . . . -1.0(2) no
N1 C18 C19 C20 . . . . 177.39(13) no
C23 C18 C19 C20 . . . . -1.3(2) no
N1 C18 C23 C22 . . . . -176.22(13) no
C19 C18 C23 C22 . . . . 2.5(2) no
C18 C19 C20 C21 . . . . -1.0(2) no
C19 C20 C21 C22 . . . . 2.1(3) no
C20 C21 C22 C23 . . . . -0.9(3) no
C21 C22 C23 C18 . . . . -1.4(2) no
C2 C24 C25 C26 . . . . 176.95(14) no
C29 C24 C25 C26 . . . . -1.0(2) no
C2 C24 C29 C28 . . . . -177.29(14) no
C25 C24 C29 C28 . . . . 0.7(2) no
C24 C25 C26 C27 . . . . 0.6(2) no
C25 C26 C27 C28 . . . . 0.1(3) no
C26 C27 C28 C29 . . . . -0.4(3) no
C27 C28 C29 C24 . . . . 0.0(2) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656583
