#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/63/2226359.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_2226359
loop_
_publ_author_name
'Karthikeyan, N. S.'
'Ramachandran, G.'
'Sathiyanarayanan, K.'
'Raghavaiah, P.'
'Rathore, R. S.'
_publ_section_title
;
 3-(7,8,13,14-Tetrahydrodibenzo[a,i]phenanthridin-5-yl)benzene-1,2-diol
;
_journal_coeditor_code           BH2296
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1753
_journal_paper_doi               10.1107/S1600536810023688
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H21 N O2'
_chemical_formula_moiety         'C27 H21 N O2'
_chemical_formula_sum            'C27 H21 N O2'
_chemical_formula_weight         391.45
_chemical_melting_point          540(2)
_chemical_name_systematic
;
3-(7,8,13,14-Tetrahydrodibenzo[a,i]phenanthridin-5-yl)benzene-
1,2-diol
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 106.188(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4002(10)
_cell_length_b                   10.2254(7)
_cell_length_c                   17.3674(16)
_cell_measurement_reflns_used    2754
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.72
_cell_volume                     1944.3(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.3291
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur Eos Gemini diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9150
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9834
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2009)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.858
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                2174
_reflns_number_total             3974
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            bh2296.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2226359
_cod_database_fobs_code          2226359
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_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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.58139(16) 0.19964(15) 1.00791(11) 0.0382(4) Uani d . 1 . .
C C2 0.68255(16) 0.12360(17) 1.06347(11) 0.0519(5) Uani d . 1 . .
H H2A 0.6793 0.0332 1.0460 0.062 Uiso calc R 1 . .
H H2B 0.6730 0.1253 1.1172 0.062 Uiso calc R 1 . .
C C3 0.80504(17) 0.18322(18) 1.06389(11) 0.0517(5) Uani d . 1 . .
H H3A 0.8109 0.2715 1.0850 0.062 Uiso calc R 1 . .
H H3B 0.8710 0.1319 1.0978 0.062 Uiso calc R 1 . .
C C4 0.81547(16) 0.18521(14) 0.98005(11) 0.0398(4) Uani d . 1 . .
C C5 0.92342(16) 0.15038(15) 0.96280(12) 0.0471(5) Uani d . 1 . .
H H5 0.9921 0.1306 1.0046 0.057 Uiso calc R 1 . .
C C6 0.93057(17) 0.14457(15) 0.88518(13) 0.0508(5) Uani d . 1 . .
H H6 1.0037 0.1222 0.8748 0.061 Uiso calc R 1 . .
C C7 0.82859(17) 0.17209(16) 0.82289(12) 0.0483(5) Uani d . 1 . .
H H7 0.8325 0.1670 0.7702 0.058 Uiso calc R 1 . .
C C8 0.72046(16) 0.20723(14) 0.83870(11) 0.0417(4) Uani d . 1 . .
H H8 0.6519 0.2245 0.7962 0.050 Uiso calc R 1 . .
C C9 0.71229(15) 0.21729(14) 0.91707(10) 0.0351(4) Uani d . 1 . .
C C10 0.59725(15) 0.25250(14) 0.93686(10) 0.0341(4) Uani d . 1 . .
C C11 0.50312(15) 0.33225(14) 0.89077(10) 0.0335(4) Uani d . 1 . .
C C12 0.51453(15) 0.40983(14) 0.81910(10) 0.0400(4) Uani d . 1 . .
H H12A 0.4838 0.3582 0.7708 0.048 Uiso calc R 1 . .
H H12B 0.5999 0.4290 0.8250 0.048 Uiso calc R 1 . .
C C13 0.44307(16) 0.53713(15) 0.81136(11) 0.0445(5) Uani d . 1 . .
H H13A 0.4774 0.5918 0.8578 0.053 Uiso calc R 1 . .
H H13B 0.4488 0.5842 0.7640 0.053 Uiso calc R 1 . .
C C14 0.31175(16) 0.50795(15) 0.80502(10) 0.0369(4) Uani d . 1 . .
C C15 0.21463(18) 0.56693(17) 0.74949(11) 0.0475(5) Uani d . 1 . .
H H15 0.2296 0.6340 0.7173 0.057 Uiso calc R 1 . .
C C16 0.09624(19) 0.52755(17) 0.74136(12) 0.0529(5) Uani d . 1 . .
H H16 0.0321 0.5689 0.7043 0.063 Uiso calc R 1 . .
C C17 0.07236(17) 0.42738(17) 0.78777(12) 0.0496(5) Uani d . 1 . .
H H17 -0.0073 0.3987 0.7810 0.059 Uiso calc R 1 . .
C C18 0.16807(16) 0.36996(16) 0.84443(11) 0.0425(5) Uani d . 1 . .
H H18 0.1520 0.3028 0.8761 0.051 Uiso calc R 1 . .
C C19 0.28837(15) 0.41046(14) 0.85521(10) 0.0348(4) Uani d . 1 . .
C C20 0.39375(15) 0.34712(14) 0.91349(10) 0.0337(4) Uani d . 1 . .
C C21 0.38970(15) 0.29631(14) 0.98754(10) 0.0352(4) Uani d . 1 . .
C C22 0.29358(15) 0.32283(14) 1.02851(10) 0.0355(4) Uani d . 1 . .
C C23 0.26657(16) 0.23013(15) 1.07973(10) 0.0375(4) Uani d . 1 . .
C C24 0.17524(16) 0.25250(16) 1.11694(10) 0.0408(4) Uani d . 1 . .
C C25 0.11592(16) 0.37071(16) 1.10857(11) 0.0474(5) Uani d . 1 . .
H H25 0.0549 0.3856 1.1336 0.057 Uiso calc R 1 . .
C C26 0.14778(17) 0.46731(17) 1.06260(12) 0.0476(5) Uani d . 1 . .
H H26 0.1104 0.5488 1.0586 0.057 Uiso calc R 1 . .
C C27 0.23424(15) 0.44406(15) 1.02280(11) 0.0424(4) Uani d . 1 . .
H H27 0.2538 0.5099 0.9915 0.051 Uiso calc R 1 . .
N N1 0.48233(13) 0.22200(12) 1.03236(8) 0.0405(4) Uani d . 1 . .
O O1 0.32438(12) 0.11211(10) 1.09616(8) 0.0547(4) Uani d . 1 . .
H H1 0.3904 0.1158 1.0861 0.082 Uiso calc R 1 . .
O O2 0.14479(13) 0.15665(11) 1.16295(8) 0.0580(4) Uani d . 1 . .
H H2 0.1878 0.0922 1.1635 0.087 Uiso calc R 1 . .
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'
O O 0.0106 0.0060 '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_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C10 . . 122.83(16) ?
N1 C1 C2 . . 116.89(16) ?
C10 C1 C2 . . 120.08(16) ?
C1 C2 C3 . . 109.61(14) ?
C1 C2 H2A . . 109.7 ?
C3 C2 H2A . . 109.7 ?
C1 C2 H2B . . 109.7 ?
C3 C2 H2B . . 109.7 ?
H2A C2 H2B . . 108.2 ?
C4 C3 C2 . . 108.85(15) ?
C4 C3 H3A . . 109.9 ?
C2 C3 H3A . . 109.9 ?
C4 C3 H3B . . 109.9 ?
C2 C3 H3B . . 109.9 ?
H3A C3 H3B . . 108.3 ?
C5 C4 C9 . . 119.42(17) ?
C5 C4 C3 . . 121.46(16) ?
C9 C4 C3 . . 119.05(16) ?
C6 C5 C4 . . 121.34(18) ?
C6 C5 H5 . . 119.3 ?
C4 C5 H5 . . 119.3 ?
C5 C6 C7 . . 119.57(17) ?
C5 C6 H6 . . 120.2 ?
C7 C6 H6 . . 120.2 ?
C6 C7 C8 . . 120.04(18) ?
C6 C7 H7 . . 120.0 ?
C8 C7 H7 . . 120.0 ?
C7 C8 C9 . . 121.27(17) ?
C7 C8 H8 . . 119.4 ?
C9 C8 H8 . . 119.4 ?
C8 C9 C4 . . 118.30(16) ?
C8 C9 C10 . . 123.09(16) ?
C4 C9 C10 . . 118.50(16) ?
C1 C10 C11 . . 117.29(15) ?
C1 C10 C9 . . 116.55(15) ?
C11 C10 C9 . . 126.15(15) ?
C10 C11 C20 . . 119.65(15) ?
C10 C11 C12 . . 123.07(15) ?
C20 C11 C12 . . 117.22(14) ?
C11 C12 C13 . . 110.78(13) ?
C11 C12 H12A . . 109.5 ?
C13 C12 H12A . . 109.5 ?
C11 C12 H12B . . 109.5 ?
C13 C12 H12B . . 109.5 ?
H12A C12 H12B . . 108.1 ?
C14 C13 C12 . . 109.58(13) ?
C14 C13 H13A . . 109.8 ?
C12 C13 H13A . . 109.8 ?
C14 C13 H13B . . 109.8 ?
C12 C13 H13B . . 109.8 ?
H13A C13 H13B . . 108.2 ?
C15 C14 C19 . . 119.31(17) ?
C15 C14 C13 . . 123.46(16) ?
C19 C14 C13 . . 117.12(16) ?
C16 C15 C14 . . 120.90(17) ?
C16 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C17 C16 C15 . . 120.36(18) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 119.20(18) ?
C16 C17 H17 . . 120.4 ?
C18 C17 H17 . . 120.4 ?
C17 C18 C19 . . 121.45(17) ?
C17 C18 H18 . . 119.3 ?
C19 C18 H18 . . 119.3 ?
C18 C19 C14 . . 118.65(16) ?
C18 C19 C20 . . 122.68(15) ?
C14 C19 C20 . . 118.49(15) ?
C21 C20 C11 . . 118.24(15) ?
C21 C20 C19 . . 124.05(15) ?
C11 C20 C19 . . 117.64(15) ?
N1 C21 C20 . . 121.02(15) ?
N1 C21 C22 . . 112.76(15) ?
C20 C21 C22 . . 126.08(15) ?
C23 C22 C27 . . 117.31(15) ?
C23 C22 C21 . . 120.33(14) ?
C27 C22 C21 . . 122.15(14) ?
O1 C23 C24 . . 115.39(14) ?
O1 C23 C22 . . 123.72(15) ?
C24 C23 C22 . . 120.88(15) ?
O2 C24 C25 . . 119.64(16) ?
O2 C24 C23 . . 119.91(15) ?
C25 C24 C23 . . 120.45(16) ?
C24 C25 C26 . . 119.33(17) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
C27 C26 C25 . . 120.57(16) ?
C27 C26 H26 . . 119.7 ?
C25 C26 H26 . . 119.7 ?
C26 C27 C22 . . 121.15(16) ?
C26 C27 H27 . . 119.4 ?
C22 C27 H27 . . 119.4 ?
C1 N1 C21 . . 120.44(15) ?
C23 O1 H1 . . 109.5 ?
C24 O2 H2 . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.332(2) ?
C1 C10 . 1.404(2) ?
C1 C2 . 1.498(2) ?
C2 C3 . 1.522(2) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.494(2) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.392(2) ?
C4 C9 . 1.404(2) ?
C5 C6 . 1.374(3) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.378(2) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.383(2) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.394(2) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.490(2) ?
C10 C11 . 1.406(2) ?
C11 C20 . 1.417(2) ?
C11 C12 . 1.512(2) ?
C12 C13 . 1.522(2) ?
C12 H12A . 0.9700 ?
C12 H12B . 0.9700 ?
C13 C14 . 1.500(2) ?
C13 H13A . 0.9700 ?
C13 H13B . 0.9700 ?
C14 C15 . 1.387(2) ?
C14 C19 . 1.398(2) ?
C15 C16 . 1.377(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.377(2) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.380(2) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.394(2) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.486(2) ?
C20 C21 . 1.400(2) ?
C21 N1 . 1.357(2) ?
C21 C22 . 1.488(2) ?
C22 C23 . 1.392(2) ?
C22 C27 . 1.402(2) ?
C23 O1 . 1.3665(18) ?
C23 C24 . 1.389(2) ?
C24 O2 . 1.3691(19) ?
C24 C25 . 1.373(2) ?
C25 C26 . 1.381(2) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.373(2) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
O1 H1 . 0.8200 ?
O2 H2 . 0.8200 ?
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
O1 H1 N1 . 0.82 1.92 2.616(2) 142 yes
O2 H2 O1 . 0.82 2.20 2.659(2) 115 yes
C8 H8 O2 4_554 0.93 2.60 3.245(2) 127 yes
O2 H2 Cg3 3_657 0.82 2.99 3.6649(14) 142 yes
C26 H26 Cg3 3_667 0.93 2.92 3.6663(19) 139 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
N1 C1 C2 C3 . . . . -139.21(16) ?
C10 C1 C2 C3 . . . . 35.8(2) ?
C1 C2 C3 C4 . . . . -56.87(18) ?
C2 C3 C4 C5 . . . . -137.29(16) ?
C2 C3 C4 C9 . . . . 39.81(19) ?
C9 C4 C5 C6 . . . . -1.1(2) ?
C3 C4 C5 C6 . . . . 175.97(15) ?
C4 C5 C6 C7 . . . . -0.8(3) ?
C5 C6 C7 C8 . . . . 1.0(3) ?
C6 C7 C8 C9 . . . . 0.8(2) ?
C7 C8 C9 C4 . . . . -2.8(2) ?
C7 C8 C9 C10 . . . . -178.89(14) ?
C5 C4 C9 C8 . . . . 2.9(2) ?
C3 C4 C9 C8 . . . . -174.29(14) ?
C5 C4 C9 C10 . . . . 179.17(13) ?
C3 C4 C9 C10 . . . . 2.0(2) ?
N1 C1 C10 C11 . . . . 0.1(2) ?
C2 C1 C10 C11 . . . . -174.64(14) ?
N1 C1 C10 C9 . . . . -179.29(14) ?
C2 C1 C10 C9 . . . . 6.0(2) ?
C8 C9 C10 C1 . . . . 149.50(15) ?
C4 C9 C10 C1 . . . . -26.6(2) ?
C8 C9 C10 C11 . . . . -29.8(2) ?
C4 C9 C10 C11 . . . . 154.06(15) ?
C1 C10 C11 C20 . . . . -5.2(2) ?
C9 C10 C11 C20 . . . . 174.09(14) ?
C1 C10 C11 C12 . . . . 171.70(15) ?
C9 C10 C11 C12 . . . . -9.0(2) ?
C10 C11 C12 C13 . . . . -147.04(15) ?
C20 C11 C12 C13 . . . . 29.9(2) ?
C11 C12 C13 C14 . . . . -57.30(19) ?
C12 C13 C14 C15 . . . . -134.66(16) ?
C12 C13 C14 C19 . . . . 41.6(2) ?
C19 C14 C15 C16 . . . . -2.3(3) ?
C13 C14 C15 C16 . . . . 173.86(16) ?
C14 C15 C16 C17 . . . . -0.8(3) ?
C15 C16 C17 C18 . . . . 2.2(3) ?
C16 C17 C18 C19 . . . . -0.5(3) ?
C17 C18 C19 C14 . . . . -2.5(2) ?
C17 C18 C19 C20 . . . . -177.56(15) ?
C15 C14 C19 C18 . . . . 3.9(2) ?
C13 C14 C19 C18 . . . . -172.52(15) ?
C15 C14 C19 C20 . . . . 179.13(15) ?
C13 C14 C19 C20 . . . . 2.7(2) ?
C10 C11 C20 C21 . . . . 8.8(2) ?
C12 C11 C20 C21 . . . . -168.34(14) ?
C10 C11 C20 C19 . . . . -168.43(14) ?
C12 C11 C20 C19 . . . . 14.5(2) ?
C18 C19 C20 C21 . . . . -34.8(2) ?
C14 C19 C20 C21 . . . . 150.12(15) ?
C18 C19 C20 C11 . . . . 142.20(16) ?
C14 C19 C20 C11 . . . . -32.9(2) ?
C11 C20 C21 N1 . . . . -7.4(2) ?
C19 C20 C21 N1 . . . . 169.61(14) ?
C11 C20 C21 C22 . . . . 167.95(14) ?
C19 C20 C21 C22 . . . . -15.1(2) ?
N1 C21 C22 C23 . . . . -32.9(2) ?
C20 C21 C22 C23 . . . . 151.40(16) ?
N1 C21 C22 C27 . . . . 141.72(16) ?
C20 C21 C22 C27 . . . . -33.9(2) ?
C27 C22 C23 O1 . . . . -174.59(15) ?
C21 C22 C23 O1 . . . . 0.3(3) ?
C27 C22 C23 C24 . . . . 6.5(3) ?
C21 C22 C23 C24 . . . . -178.57(15) ?
O1 C23 C24 O2 . . . . -3.2(2) ?
C22 C23 C24 O2 . . . . 175.78(16) ?
O1 C23 C24 C25 . . . . 176.16(16) ?
C22 C23 C24 C25 . . . . -4.9(3) ?
O2 C24 C25 C26 . . . . 179.48(17) ?
C23 C24 C25 C26 . . . . 0.1(3) ?
C24 C25 C26 C27 . . . . 2.7(3) ?
C25 C26 C27 C22 . . . . -0.9(3) ?
C23 C22 C27 C26 . . . . -3.7(3) ?
C21 C22 C27 C26 . . . . -178.51(17) ?
C10 C1 N1 C21 . . . . 1.4(2) ?
C2 C1 N1 C21 . . . . 176.29(14) ?
C20 C21 N1 C1 . . . . 2.4(2) ?
C22 C21 N1 C1 . . . . -173.55(14) ?
loop_
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_cod_related_entry_code
1 ChemSpider 24745366
