#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/61/2226115.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_2226115
loop_
_publ_author_name
'Bernès, Sylvain'
'Hernández, Guadalupe'
'Portillo, Roberto'
'Cruz, Sandra'
'Gutiérrez, René'
_publ_section_title
;
 Bis[4-(diphenylmethyleneamino)phenyl]methanone
;
_journal_coeditor_code           FL2303
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1322
_journal_page_last               o1323
_journal_paper_doi               10.1107/S1600536810016375
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C39 H28 N2 O'
_chemical_formula_moiety         'C39 H28 N2 O'
_chemical_formula_sum            'C39 H28 N2 O'
_chemical_formula_weight         540.63
_chemical_name_systematic
;
Bis[4-(diphenylmethyleneamino)phenyl]methanone
;
_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           SHELXTL-Plus
_cell_angle_alpha                103.121(9)
_cell_angle_beta                 105.170(8)
_cell_angle_gamma                108.746(8)
_cell_formula_units_Z            2
_cell_length_a                   11.1723(10)
_cell_length_b                   11.3487(13)
_cell_length_c                   13.2331(15)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.52
_cell_measurement_theta_min      4.58
_cell_volume                     1441.9(3)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae et al.,  2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6892
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.140
_refine_ls_extinction_coef       0.0198(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0421
_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)+(0.0461P)²+0.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1125
_reflns_number_gt                4471
_reflns_number_total             5865
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fl2303.cif
_cod_data_source_block           I
_cod_database_code               2226115
_cod_database_fobs_code          2226115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.81457(15) 0.23158(15) 0.66331(12) 0.0425(3) Uani d . 1 . .
O O1 0.92972(12) 0.26828(14) 0.66240(11) 0.0658(4) Uani d . 1 . .
C C2 0.70743(14) 0.24601(14) 0.57791(12) 0.0383(3) Uani d . 1 . .
C C3 0.72166(15) 0.24315(15) 0.47594(12) 0.0425(3) Uani d . 1 . .
H H3A 0.7902 0.2224 0.4599 0.051 Uiso calc R 1 . .
C C4 0.63532(15) 0.27069(15) 0.39873(12) 0.0407(3) Uani d . 1 . .
H H4A 0.6459 0.2673 0.3309 0.049 Uiso calc R 1 . .
C C5 0.53212(14) 0.30355(13) 0.42020(11) 0.0373(3) Uani d . 1 . .
C C6 0.51690(15) 0.30587(15) 0.52197(12) 0.0424(3) Uani d . 1 . .
H H6A 0.4486 0.3270 0.5381 0.051 Uiso calc R 1 . .
C C7 0.60322(15) 0.27683(15) 0.59917(12) 0.0416(3) Uani d . 1 . .
H H7A 0.5914 0.2779 0.6663 0.050 Uiso calc R 1 . .
N N8 0.46589(12) 0.34758(12) 0.33981(10) 0.0419(3) Uani d . 1 . .
C C9 0.34487(14) 0.34189(13) 0.31471(11) 0.0374(3) Uani d . 1 . .
C C10 0.30371(14) 0.40362(14) 0.23057(12) 0.0395(3) Uani d . 1 . .
C C11 0.39664(17) 0.46820(17) 0.18792(13) 0.0505(4) Uani d . 1 . .
H H11A 0.4834 0.4696 0.2098 0.061 Uiso calc R 1 . .
C C12 0.3613(2) 0.5302(2) 0.11344(15) 0.0614(5) Uani d . 1 . .
H H12A 0.4245 0.5732 0.0858 0.074 Uiso calc R 1 . .
C C13 0.23276(19) 0.52870(18) 0.07989(14) 0.0585(4) Uani d . 1 . .
H H13A 0.2094 0.5712 0.0304 0.070 Uiso calc R 1 . .
C C14 0.14043(18) 0.46438(19) 0.11986(15) 0.0614(5) Uani d . 1 . .
H H14A 0.0534 0.4622 0.0968 0.074 Uiso calc R 1 . .
C C15 0.17516(16) 0.40203(17) 0.19474(14) 0.0536(4) Uani d . 1 . .
H H15A 0.1109 0.3585 0.2212 0.064 Uiso calc R 1 . .
C C16 0.24182(14) 0.27839(14) 0.36114(11) 0.0372(3) Uani d . 1 . .
C C17 0.20701(16) 0.35573(16) 0.43619(13) 0.0473(4) Uani d . 1 . .
H H17A 0.2458 0.4474 0.4564 0.057 Uiso calc R 1 . .
C C18 0.11442(17) 0.29636(18) 0.48108(13) 0.0529(4) Uani d . 1 . .
H H18A 0.0925 0.3485 0.5321 0.064 Uiso calc R 1 . .
C C19 0.05504(17) 0.16072(18) 0.45026(14) 0.0547(4) Uani d . 1 . .
H H19A -0.0065 0.1214 0.4808 0.066 Uiso calc R 1 . .
C C20 0.08672(18) 0.08337(17) 0.37436(16) 0.0575(4) Uani d . 1 . .
H H20A 0.0454 -0.0083 0.3527 0.069 Uiso calc R 1 . .
C C21 0.18011(16) 0.14185(15) 0.33012(14) 0.0477(4) Uani d . 1 . .
H H21A 0.2015 0.0890 0.2792 0.057 Uiso calc R 1 . .
C C22 0.78337(15) 0.17280(14) 0.74811(12) 0.0404(3) Uani d . 1 . .
C C23 0.89013(16) 0.20074(16) 0.84510(13) 0.0475(4) Uani d . 1 . .
H H23A 0.9765 0.2609 0.8578 0.057 Uiso calc R 1 . .
C C24 0.87042(17) 0.14101(16) 0.92269(13) 0.0513(4) Uani d . 1 . .
H H24A 0.9428 0.1621 0.9875 0.062 Uiso calc R 1 . .
C C25 0.74229(16) 0.04910(14) 0.90414(12) 0.0436(3) Uani d . 1 . .
C C26 0.63567(16) 0.02012(16) 0.80788(13) 0.0465(4) Uani d . 1 . .
H H26A 0.5500 -0.0420 0.7944 0.056 Uiso calc R 1 . .
C C27 0.65529(16) 0.08267(15) 0.73147(12) 0.0448(3) Uani d . 1 . .
H H27A 0.5820 0.0642 0.6683 0.054 Uiso calc R 1 . .
N N28 0.72437(15) -0.02708(13) 0.97419(11) 0.0495(3) Uani d . 1 . .
C C29 0.73136(14) 0.02098(14) 1.07383(12) 0.0391(3) Uani d . 1 . .
C C30 0.72464(14) -0.06736(14) 1.14219(12) 0.0409(3) Uani d . 1 . .
C C31 0.7430(2) -0.18335(17) 1.10693(15) 0.0584(4) Uani d . 1 . .
H H31A 0.7576 -0.2060 1.0405 0.070 Uiso calc R 1 . .
C C32 0.7397(2) -0.2648(2) 1.17030(18) 0.0717(6) Uani d . 1 . .
H H32A 0.7527 -0.3419 1.1465 0.086 Uiso calc R 1 . .
C C33 0.7174(2) -0.23299(19) 1.26838(16) 0.0657(5) Uani d . 1 . .
H H33A 0.7156 -0.2883 1.3107 0.079 Uiso calc R 1 . .
C C34 0.69800(19) -0.11972(19) 1.30364(15) 0.0598(5) Uani d . 1 . .
H H34A 0.6823 -0.0985 1.3697 0.072 Uiso calc R 1 . .
C C35 0.70164(16) -0.03645(16) 1.24098(13) 0.0487(4) Uani d . 1 . .
H H35A 0.6886 0.0404 1.2654 0.058 Uiso calc R 1 . .
C C36 0.74461(14) 0.15897(14) 1.12429(12) 0.0386(3) Uani d . 1 . .
C C37 0.85587(15) 0.24739(15) 1.21870(13) 0.0452(3) Uani d . 1 . .
H H37A 0.9195 0.2189 1.2534 0.054 Uiso calc R 1 . .
C C38 0.8732(2) 0.37737(17) 1.26174(15) 0.0577(4) Uani d . 1 . .
H H38A 0.9499 0.4367 1.3232 0.069 Uiso calc R 1 . .
C C39 0.7766(2) 0.41837(19) 1.21333(17) 0.0657(5) Uani d . 1 . .
H H39A 0.7879 0.5056 1.2423 0.079 Uiso calc R 1 . .
C C40 0.6634(2) 0.3310(2) 1.12217(16) 0.0655(5) Uani d . 1 . .
H H40A 0.5973 0.3588 1.0911 0.079 Uiso calc R 1 . .
C C41 0.64726(18) 0.20148(18) 1.07617(14) 0.0513(4) Uani d . 1 . .
H H41A 0.5716 0.1434 1.0134 0.062 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_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
2 0 1
-2 -1 2
-1 -2 2
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
O1 C1 C22 . . 119.75(13) ?
O1 C1 C2 . . 118.82(13) ?
C22 C1 C2 . . 121.43(13) ?
C7 C2 C3 . . 118.23(13) ?
C7 C2 C1 . . 123.51(13) ?
C3 C2 C1 . . 117.86(13) ?
C4 C3 C2 . . 120.68(13) ?
C4 C3 H3A . . 119.7 ?
C2 C3 H3A . . 119.7 ?
C3 C4 C5 . . 121.35(13) ?
C3 C4 H4A . . 119.3 ?
C5 C4 H4A . . 119.3 ?
C4 C5 C6 . . 118.22(13) ?
C4 C5 N8 . . 114.03(12) ?
C6 C5 N8 . . 127.22(13) ?
C7 C6 C5 . . 120.31(13) ?
C7 C6 H6A . . 119.8 ?
C5 C6 H6A . . 119.8 ?
C6 C7 C2 . . 121.20(13) ?
C6 C7 H7A . . 119.4 ?
C2 C7 H7A . . 119.4 ?
C9 N8 C5 . . 127.61(12) ?
N8 C9 C10 . . 116.13(13) ?
N8 C9 C16 . . 126.07(13) ?
C10 C9 C16 . . 117.80(12) ?
C15 C10 C11 . . 117.84(14) ?
C15 C10 C9 . . 121.89(13) ?
C11 C10 C9 . . 120.25(13) ?
C12 C11 C10 . . 120.72(15) ?
C12 C11 H11A . . 119.6 ?
C10 C11 H11A . . 119.6 ?
C13 C12 C11 . . 120.39(16) ?
C13 C12 H12A . . 119.8 ?
C11 C12 H12A . . 119.8 ?
C14 C13 C12 . . 119.44(15) ?
C14 C13 H13A . . 120.3 ?
C12 C13 H13A . . 120.3 ?
C13 C14 C15 . . 120.52(16) ?
C13 C14 H14A . . 119.7 ?
C15 C14 H14A . . 119.7 ?
C10 C15 C14 . . 121.07(15) ?
C10 C15 H15A . . 119.5 ?
C14 C15 H15A . . 119.5 ?
C21 C16 C17 . . 118.85(14) ?
C21 C16 C9 . . 120.62(13) ?
C17 C16 C9 . . 120.53(13) ?
C16 C17 C18 . . 120.17(15) ?
C16 C17 H17A . . 119.9 ?
C18 C17 H17A . . 119.9 ?
C19 C18 C17 . . 120.25(15) ?
C19 C18 H18A . . 119.9 ?
C17 C18 H18A . . 119.9 ?
C20 C19 C18 . . 119.98(15) ?
C20 C19 H19A . . 120.0 ?
C18 C19 H19A . . 120.0 ?
C19 C20 C21 . . 120.12(16) ?
C19 C20 H20A . . 119.9 ?
C21 C20 H20A . . 119.9 ?
C16 C21 C20 . . 120.60(15) ?
C16 C21 H21A . . 119.7 ?
C20 C21 H21A . . 119.7 ?
C27 C22 C23 . . 118.10(13) ?
C27 C22 C1 . . 123.37(13) ?
C23 C22 C1 . . 118.30(14) ?
C24 C23 C22 . . 121.35(15) ?
C24 C23 H23A . . 119.3 ?
C22 C23 H23A . . 119.3 ?
C23 C24 C25 . . 120.03(14) ?
C23 C24 H24A . . 120.0 ?
C25 C24 H24A . . 120.0 ?
C26 C25 C24 . . 119.11(14) ?
C26 C25 N28 . . 119.71(14) ?
C24 C25 N28 . . 120.61(14) ?
C25 C26 C27 . . 120.64(15) ?
C25 C26 H26A . . 119.7 ?
C27 C26 H26A . . 119.7 ?
C26 C27 C22 . . 120.73(14) ?
C26 C27 H27A . . 119.6 ?
C22 C27 H27A . . 119.6 ?
C29 N28 C25 . . 123.09(13) ?
N28 C29 C30 . . 117.26(13) ?
N28 C29 C36 . . 123.77(13) ?
C30 C29 C36 . . 118.97(12) ?
C35 C30 C31 . . 118.81(14) ?
C35 C30 C29 . . 121.70(14) ?
C31 C30 C29 . . 119.49(14) ?
C32 C31 C30 . . 120.19(17) ?
C32 C31 H31A . . 119.9 ?
C30 C31 H31A . . 119.9 ?
C33 C32 C31 . . 120.56(18) ?
C33 C32 H32A . . 119.7 ?
C31 C32 H32A . . 119.7 ?
C34 C33 C32 . . 119.89(16) ?
C34 C33 H33A . . 120.1 ?
C32 C33 H33A . . 120.1 ?
C33 C34 C35 . . 120.21(17) ?
C33 C34 H34A . . 119.9 ?
C35 C34 H34A . . 119.9 ?
C30 C35 C34 . . 120.34(16) ?
C30 C35 H35A . . 119.8 ?
C34 C35 H35A . . 119.8 ?
C37 C36 C41 . . 118.92(14) ?
C37 C36 C29 . . 120.45(13) ?
C41 C36 C29 . . 120.62(14) ?
C38 C37 C36 . . 120.79(15) ?
C38 C37 H37A . . 119.6 ?
C36 C37 H37A . . 119.6 ?
C39 C38 C37 . . 119.74(18) ?
C39 C38 H38A . . 120.1 ?
C37 C38 H38A . . 120.1 ?
C38 C39 C40 . . 120.28(17) ?
C38 C39 H39A . . 119.9 ?
C40 C39 H39A . . 119.9 ?
C39 C40 C41 . . 120.41(17) ?
C39 C40 H40A . . 119.8 ?
C41 C40 H40A . . 119.8 ?
C40 C41 C36 . . 119.79(17) ?
C40 C41 H41A . . 120.1 ?
C36 C41 H41A . . 120.1 ?
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 O1 . 1.2225(18) ?
C1 C22 . 1.490(2) ?
C1 C2 . 1.496(2) ?
C2 C7 . 1.395(2) ?
C2 C3 . 1.394(2) ?
C3 C4 . 1.377(2) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.396(2) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.3964(19) ?
C5 N8 . 1.4127(18) ?
C6 C7 . 1.387(2) ?
C6 H6A . 0.9300 ?
C7 H7A . 0.9300 ?
N8 C9 . 1.2813(18) ?
C9 C10 . 1.4950(19) ?
C9 C16 . 1.5033(19) ?
C10 C15 . 1.382(2) ?
C10 C11 . 1.393(2) ?
C11 C12 . 1.383(2) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.381(3) ?
C12 H12A . 0.9300 ?
C13 C14 . 1.361(2) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.388(2) ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 C21 . 1.386(2) ?
C16 C17 . 1.391(2) ?
C17 C18 . 1.390(2) ?
C17 H17A . 0.9300 ?
C18 C19 . 1.376(2) ?
C18 H18A . 0.9300 ?
C19 C20 . 1.375(2) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.387(2) ?
C20 H20A . 0.9300 ?
C21 H21A . 0.9300 ?
C22 C27 . 1.391(2) ?
C22 C23 . 1.393(2) ?
C23 C24 . 1.379(2) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.392(2) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.383(2) ?
C25 N28 . 1.4130(19) ?
C26 C27 . 1.384(2) ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9300 ?
N28 C29 . 1.2784(19) ?
C29 C30 . 1.4926(19) ?
C29 C36 . 1.498(2) ?
C30 C35 . 1.387(2) ?
C30 C31 . 1.392(2) ?
C31 C32 . 1.380(2) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.375(3) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.370(3) ?
C33 H33A . 0.9300 ?
C34 C35 . 1.390(2) ?
C34 H34A . 0.9300 ?
C35 H35A . 0.9300 ?
C36 C37 . 1.389(2) ?
C36 C41 . 1.391(2) ?
C37 C38 . 1.384(2) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.373(3) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.375(3) ?
C39 H39A . 0.9300 ?
C40 C41 . 1.389(3) ?
C40 H40A . 0.9300 ?
C41 H41A . 0.9300 ?
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
O1 C1 C2 C7 . . . . -144.52(16) ?
C22 C1 C2 C7 . . . . 36.0(2) ?
O1 C1 C2 C3 . . . . 28.0(2) ?
C22 C1 C2 C3 . . . . -151.51(14) ?
C7 C2 C3 C4 . . . . 0.3(2) ?
C1 C2 C3 C4 . . . . -172.64(14) ?
C2 C3 C4 C5 . . . . 0.7(2) ?
C3 C4 C5 C6 . . . . -1.0(2) ?
C3 C4 C5 N8 . . . . 171.19(13) ?
C4 C5 C6 C7 . . . . 0.4(2) ?
N8 C5 C6 C7 . . . . -170.67(14) ?
C5 C6 C7 C2 . . . . 0.6(2) ?
C3 C2 C7 C6 . . . . -0.9(2) ?
C1 C2 C7 C6 . . . . 171.58(14) ?
C4 C5 N8 C9 . . . . 154.35(15) ?
C6 C5 N8 C9 . . . . -34.3(2) ?
C5 N8 C9 C10 . . . . 176.47(13) ?
C5 N8 C9 C16 . . . . -4.1(2) ?
N8 C9 C10 C15 . . . . 178.78(15) ?
C16 C9 C10 C15 . . . . -0.7(2) ?
N8 C9 C10 C11 . . . . -3.0(2) ?
C16 C9 C10 C11 . . . . 177.57(14) ?
C15 C10 C11 C12 . . . . 1.0(2) ?
C9 C10 C11 C12 . . . . -177.38(15) ?
C10 C11 C12 C13 . . . . -0.2(3) ?
C11 C12 C13 C14 . . . . -0.7(3) ?
C12 C13 C14 C15 . . . . 0.7(3) ?
C11 C10 C15 C14 . . . . -0.9(3) ?
C9 C10 C15 C14 . . . . 177.43(16) ?
C13 C14 C15 C10 . . . . 0.0(3) ?
N8 C9 C16 C21 . . . . -72.1(2) ?
C10 C9 C16 C21 . . . . 107.31(16) ?
N8 C9 C16 C17 . . . . 107.75(18) ?
C10 C9 C16 C17 . . . . -72.83(18) ?
C21 C16 C17 C18 . . . . 1.6(2) ?
C9 C16 C17 C18 . . . . -178.23(14) ?
C16 C17 C18 C19 . . . . -1.0(2) ?
C17 C18 C19 C20 . . . . -0.3(3) ?
C18 C19 C20 C21 . . . . 1.0(3) ?
C17 C16 C21 C20 . . . . -0.9(2) ?
C9 C16 C21 C20 . . . . 178.93(15) ?
C19 C20 C21 C16 . . . . -0.4(3) ?
O1 C1 C22 C27 . . . . -152.96(16) ?
C2 C1 C22 C27 . . . . 26.6(2) ?
O1 C1 C22 C23 . . . . 21.4(2) ?
C2 C1 C22 C23 . . . . -159.09(14) ?
C27 C22 C23 C24 . . . . 0.2(2) ?
C1 C22 C23 C24 . . . . -174.49(14) ?
C22 C23 C24 C25 . . . . 1.0(3) ?
C23 C24 C25 C26 . . . . -0.7(2) ?
C23 C24 C25 N28 . . . . 170.63(14) ?
C24 C25 C26 C27 . . . . -0.8(2) ?
N28 C25 C26 C27 . . . . -172.23(14) ?
C25 C26 C27 C22 . . . . 2.0(2) ?
C23 C22 C27 C26 . . . . -1.7(2) ?
C1 C22 C27 C26 . . . . 172.67(14) ?
C26 C25 N28 C29 . . . . -115.96(18) ?
C24 C25 N28 C29 . . . . 72.8(2) ?
C25 N28 C29 C30 . . . . -173.82(14) ?
C25 N28 C29 C36 . . . . 6.7(2) ?
N28 C29 C30 C35 . . . . -165.71(15) ?
C36 C29 C30 C35 . . . . 13.8(2) ?
N28 C29 C30 C31 . . . . 14.9(2) ?
C36 C29 C30 C31 . . . . -165.62(15) ?
C35 C30 C31 C32 . . . . -0.7(3) ?
C29 C30 C31 C32 . . . . 178.75(17) ?
C30 C31 C32 C33 . . . . 0.4(3) ?
C31 C32 C33 C34 . . . . 0.2(3) ?
C32 C33 C34 C35 . . . . -0.4(3) ?
C31 C30 C35 C34 . . . . 0.4(2) ?
C29 C30 C35 C34 . . . . -179.01(15) ?
C33 C34 C35 C30 . . . . 0.1(3) ?
N28 C29 C36 C37 . . . . -120.14(17) ?
C30 C29 C36 C37 . . . . 60.38(18) ?
N28 C29 C36 C41 . . . . 58.6(2) ?
C30 C29 C36 C41 . . . . -120.93(15) ?
C41 C36 C37 C38 . . . . -2.8(2) ?
C29 C36 C37 C38 . . . . 175.92(14) ?
C36 C37 C38 C39 . . . . 2.6(2) ?
C37 C38 C39 C40 . . . . -0.3(3) ?
C38 C39 C40 C41 . . . . -1.8(3) ?
C39 C40 C41 C36 . . . . 1.6(3) ?
C37 C36 C41 C40 . . . . 0.7(2) ?
C29 C36 C41 C40 . . . . -178.01(14) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9653085
