#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/75/2017578.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_2017578
loop_
_publ_author_name
'Díaz, Yurina'
'Quiroga, Jairo'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;(E)-N-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl]methylene}benzene-1,2-diamine:
 a three-dimensional framework structure built from only two hydrogen bonds
;
_journal_coeditor_code           SK3364
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o137
_journal_page_last               o140
_journal_paper_doi               10.1107/S0108270110004026
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C26 H19 Cl2 N5'
_chemical_formula_moiety         'C26 H19 Cl2 N5'
_chemical_formula_sum            'C26 H19 Cl2 N5'
_chemical_formula_weight         472.36
_chemical_name_systematic
;(E)-N-{[6-Chloro-4-(4-chlorophenyl)-3-methyl-1-phenyl-1H-
pyrazolo[3,4-b]pyridin-5-yl]methylene}benzene-1,2-diamine
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.013(2)
_cell_length_b                   12.3487(12)
_cell_length_c                   17.666(4)
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      2.86
_cell_volume                     2184.4(7)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al., 2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0918
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15595
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.337
_refine_ls_abs_structure_details 'Flack (1983), with 1792 pairs'
_refine_ls_abs_structure_Flack   0.12(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0407P)²+1.7541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                2630
_reflns_number_total             3777
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sk3364.cif
_cod_data_source_block           I
_cod_database_code               2017578
_cod_database_fobs_code          2017578
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
N N1 0.0770(4) 0.7263(3) 0.8465(2) 0.0271(10) Uani d . 1 . .
N N2 0.0567(5) 0.6149(3) 0.8539(3) 0.0321(11) Uani d . 1 . .
C C3 0.1374(6) 0.5667(4) 0.8067(3) 0.0260(13) Uani d . 1 . .
C C3A 0.2136(5) 0.6443(4) 0.7656(3) 0.0244(12) Uani d . 1 . .
C C4 0.3103(5) 0.6428(4) 0.7105(3) 0.0254(13) Uani d . 1 . .
C C5 0.3612(5) 0.7420(4) 0.6849(3) 0.0243(11) Uani d . 1 . .
C C6 0.3053(6) 0.8363(4) 0.7174(3) 0.0269(13) Uani d . 1 . .
N N7 0.2149(4) 0.8408(3) 0.7708(2) 0.0250(10) Uani d . 1 . .
C C7A 0.1703(5) 0.7441(4) 0.7935(3) 0.0246(12) Uani d . 1 . .
C C11 0.0024(5) 0.7974(4) 0.8919(3) 0.0281(13) Uani d . 1 . .
C C12 0.0496(6) 0.9013(5) 0.9051(3) 0.0357(14) Uani d . 1 . .
H H12 0.1319 0.9247 0.8839 0.043 Uiso calc R 1 . .
C C13 -0.0261(6) 0.9706(5) 0.9501(3) 0.0400(15) Uani d . 1 . .
H H13 0.0042 1.0423 0.9591 0.048 Uiso calc R 1 . .
C C14 -0.1446(7) 0.9362(5) 0.9815(3) 0.0392(15) Uani d . 1 . .
H H14 -0.1960 0.9842 1.0117 0.047 Uiso calc R 1 . .
C C15 -0.1877(6) 0.8329(4) 0.9691(3) 0.0341(14) Uani d . 1 . .
H H15 -0.2687 0.8089 0.9915 0.041 Uiso calc R 1 . .
C C16 -0.1147(5) 0.7631(4) 0.9243(3) 0.0273(13) Uani d . 1 . .
H H16 -0.1454 0.6913 0.9160 0.033 Uiso calc R 1 . .
C C31 0.1393(7) 0.4479(4) 0.8027(3) 0.0358(15) Uani d . 1 . .
H H31A 0.2296 0.4216 0.8138 0.054 Uiso calc R 1 . .
H H31B 0.1130 0.4246 0.7519 0.054 Uiso calc R 1 . .
H H31C 0.0766 0.4182 0.8400 0.054 Uiso calc R 1 . .
C C41 0.3566(5) 0.5375(4) 0.6806(3) 0.0229(11) Uani d . 1 . .
C C42 0.2732(6) 0.4787(4) 0.6345(3) 0.0317(13) Uani d . 1 . .
H H42 0.1904 0.5088 0.6188 0.038 Uiso calc R 1 . .
C C43 0.3085(5) 0.3779(4) 0.6111(3) 0.0339(13) Uani d . 1 . .
H H43 0.2519 0.3387 0.5777 0.041 Uiso calc R 1 . .
C C44 0.4259(6) 0.3327(4) 0.6359(3) 0.0294(13) Uani d . 1 . .
Cl Cl44 0.46779(14) 0.20246(10) 0.61010(9) 0.0367(3) Uani d . 1 . .
C C45 0.5117(6) 0.3897(4) 0.6819(4) 0.0426(15) Uani d . 1 . .
H H45 0.5933 0.3587 0.6986 0.051 Uiso calc R 1 . .
C C46 0.4753(6) 0.4941(4) 0.7033(3) 0.0373(14) Uani d . 1 . .
H H46 0.5339 0.5356 0.7341 0.045 Uiso calc R 1 . .
C C57 0.4555(5) 0.7422(4) 0.6223(3) 0.0300(13) Uani d . 1 . .
H H57 0.4733 0.6748 0.5985 0.036 Uiso calc R 1 . .
N N57 0.5150(5) 0.8236(4) 0.5970(2) 0.0337(11) Uani d . 1 . .
C C51 0.5980(6) 0.8139(5) 0.5336(3) 0.0306(13) Uani d . 1 . .
C C52 0.5967(5) 0.9016(4) 0.4832(3) 0.0271(12) Uani d . 1 . .
C C53 0.6762(6) 0.8957(5) 0.4201(3) 0.0411(16) Uani d . 1 . .
H H53 0.6741 0.9533 0.3845 0.049 Uiso calc R 1 . .
C C54 0.7583(6) 0.8094(5) 0.4072(3) 0.0412(15) Uani d . 1 . .
H H54 0.8132 0.8076 0.3633 0.049 Uiso calc R 1 . .
C C55 0.7611(7) 0.7254(5) 0.4577(3) 0.0431(16) Uani d . 1 . .
H H55 0.8191 0.6658 0.4493 0.052 Uiso calc R 1 . .
C C56 0.6805(6) 0.7270(5) 0.5205(3) 0.0381(15) Uani d . 1 . .
H H56 0.6819 0.6680 0.5550 0.046 Uiso calc R 1 . .
N N52 0.5177(5) 0.9882(4) 0.4982(3) 0.0369(12) Uani d . 1 . .
H H52A 0.495(6) 1.038(5) 0.454(3) 0.044 Uiso d . 1 . .
H H52B 0.442(6) 0.987(4) 0.535(3) 0.044 Uiso d . 1 . .
Cl Cl61 0.35055(15) 0.96467(10) 0.68734(8) 0.0361(4) Uani d . 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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7A N1 N2 . . 109.2(4) ?
C7A N1 C11 . . 131.8(4) ?
N2 N1 C11 . . 119.0(4) ?
C3 N2 N1 . . 107.4(4) ?
N2 C3 C3A . . 110.6(5) ?
N2 C3 C31 . . 119.6(5) ?
C3A C3 C31 . . 129.8(5) ?
C4 C3A C7A . . 118.7(5) ?
C4 C3A C3 . . 137.0(5) ?
C7A C3A C3 . . 104.3(5) ?
C3A C4 C5 . . 118.3(5) ?
C3A C4 C41 . . 119.1(4) ?
C5 C4 C41 . . 122.6(5) ?
C4 C5 C6 . . 116.4(5) ?
C4 C5 C57 . . 118.9(4) ?
C6 C5 C57 . . 124.4(5) ?
N7 C6 C5 . . 127.0(5) ?
N7 C6 Cl61 . . 111.3(4) ?
C5 C6 Cl61 . . 121.7(4) ?
C6 N7 C7A . . 114.2(5) ?
N7 C7A N1 . . 126.1(5) ?
N7 C7A C3A . . 125.4(5) ?
N1 C7A C3A . . 108.5(4) ?
C16 C11 C12 . . 120.4(5) ?
C16 C11 N1 . . 120.0(5) ?
C12 C11 N1 . . 119.6(5) ?
C11 C12 C13 . . 118.6(6) ?
C11 C12 H12 . . 120.7 ?
C13 C12 H12 . . 120.7 ?
C14 C13 C12 . . 120.7(6) ?
C14 C13 H13 . . 119.7 ?
C12 C13 H13 . . 119.7 ?
C15 C14 C13 . . 119.8(6) ?
C15 C14 H14 . . 120.1 ?
C13 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.6(6) ?
C14 C15 H15 . . 119.7 ?
C16 C15 H15 . . 119.7 ?
C11 C16 C15 . . 119.9(5) ?
C11 C16 H16 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C3 C31 H31A . . 109.5 ?
C3 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C3 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C46 C41 C42 . . 119.8(5) ?
C46 C41 C4 . . 120.9(5) ?
C42 C41 C4 . . 119.1(5) ?
C43 C42 C41 . . 120.4(5) ?
C43 C42 H42 . . 119.8 ?
C41 C42 H42 . . 119.8 ?
C42 C43 C44 . . 119.9(5) ?
C42 C43 H43 . . 120.1 ?
C44 C43 H43 . . 120.1 ?
C43 C44 C45 . . 121.0(5) ?
C43 C44 Cl44 . . 120.2(4) ?
C45 C44 Cl44 . . 118.8(4) ?
C44 C45 C46 . . 118.1(5) ?
C44 C45 H45 . . 120.9 ?
C46 C45 H45 . . 120.9 ?
C41 C46 C45 . . 120.8(5) ?
C41 C46 H46 . . 119.6 ?
C45 C46 H46 . . 119.6 ?
N57 C57 C5 . . 125.6(5) ?
N57 C57 H57 . . 117.2 ?
C5 C57 H57 . . 117.2 ?
C57 N57 C51 . . 120.0(5) ?
C56 C51 N57 . . 123.9(5) ?
C56 C51 C52 . . 120.1(5) ?
N57 C51 C52 . . 115.9(5) ?
N52 C52 C53 . . 122.6(5) ?
N52 C52 C51 . . 119.4(5) ?
C53 C52 C51 . . 118.0(5) ?
C54 C53 C52 . . 121.8(5) ?
C54 C53 H53 . . 119.1 ?
C52 C53 H53 . . 119.1 ?
C53 C54 C55 . . 119.6(6) ?
C53 C54 H54 . . 120.2 ?
C55 C54 H54 . . 120.2 ?
C54 C55 C56 . . 120.3(6) ?
C54 C55 H55 . . 119.8 ?
C56 C55 H55 . . 119.8 ?
C55 C56 C51 . . 120.1(6) ?
C55 C56 H56 . . 120.0 ?
C51 C56 H56 . . 120.0 ?
C52 N52 H52A . . 117(3) ?
C52 N52 H52B . . 124(3) ?
H52A N52 H52B . . 110(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
N1 N2 . 1.397(6) y
N2 C3 . 1.304(7) y
C3 C3A . 1.424(7) y
C3A C4 . 1.373(7) y
C4 C5 . 1.402(7) y
C5 C6 . 1.414(7) y
C6 N7 . 1.308(7) y
N7 C7A . 1.336(6) y
C7A N1 . 1.341(6) y
C3A C7A . 1.397(7) y
N1 C11 . 1.404(7) ?
C3 C31 . 1.470(7) ?
C4 C41 . 1.478(7) ?
C5 C57 . 1.454(7) ?
C6 Cl61 . 1.732(5) ?
C11 C16 . 1.372(7) ?
C11 C12 . 1.388(8) ?
C12 C13 . 1.392(8) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.377(8) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.364(8) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.380(7) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C41 C46 . 1.365(7) ?
C41 C42 . 1.374(7) ?
C42 C43 . 1.358(7) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.373(7) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.376(8) ?
C44 Cl44 . 1.724(5) ?
C45 C46 . 1.392(7) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
C57 N57 . 1.250(6) ?
C57 H57 . 0.9500 ?
N57 C51 . 1.400(7) ?
C51 C56 . 1.373(8) ?
C51 C52 . 1.402(8) ?
C52 N52 . 1.356(7) ?
C52 C53 . 1.371(8) ?
C53 C54 . 1.366(8) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.368(8) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.372(8) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
N52 H52A . 1.02(6) ?
N52 H52B . 1.00(6) ?
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
N52 H52A N2 3_554 1.02(6) 2.07(6) 3.082(7) 170(5) y
C46 H46 N7 4_565 0.95 2.46 3.367(7) 160 y
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
C7A N1 N2 C3 . . . . 0.7(5) ?
C11 N1 N2 C3 . . . . -179.5(4) ?
N1 N2 C3 C3A . . . . -0.6(6) ?
N1 N2 C3 C31 . . . . 179.2(5) ?
N2 C3 C3A C4 . . . . -180.0(6) ?
C31 C3 C3A C4 . . . . 0.2(10) ?
N2 C3 C3A C7A . . . . 0.4(6) ?
C31 C3 C3A C7A . . . . -179.5(5) ?
C7A C3A C4 C5 . . . . 0.0(7) ?
C3 C3A C4 C5 . . . . -179.7(6) ?
C7A C3A C4 C41 . . . . -179.9(5) ?
C3 C3A C4 C41 . . . . 0.4(9) ?
C3A C4 C5 C6 . . . . -1.3(7) ?
C41 C4 C5 C6 . . . . 178.6(5) ?
C3A C4 C5 C57 . . . . -174.9(5) ?
C41 C4 C5 C57 . . . . 5.0(7) ?
C4 C5 C6 N7 . . . . 2.7(8) ?
C57 C5 C6 N7 . . . . 175.9(5) ?
C4 C5 C6 Cl61 . . . . -175.9(4) ?
C57 C5 C6 Cl61 . . . . -2.8(7) ?
C5 C6 N7 C7A . . . . -2.3(8) ?
Cl61 C6 N7 C7A . . . . 176.5(3) ?
C6 N7 C7A N1 . . . . -179.2(5) ?
C6 N7 C7A C3A . . . . 0.7(7) ?
N2 N1 C7A N7 . . . . 179.5(5) ?
C11 N1 C7A N7 . . . . -0.3(9) ?
N2 N1 C7A C3A . . . . -0.5(5) ?
C11 N1 C7A C3A . . . . 179.8(5) ?
C4 C3A C7A N7 . . . . 0.4(8) ?
C3 C3A C7A N7 . . . . -179.8(5) ?
C4 C3A C7A N1 . . . . -179.7(4) ?
C3 C3A C7A N1 . . . . 0.1(5) ?
C7A N1 C11 C16 . . . . 159.5(5) ?
N2 N1 C11 C16 . . . . -20.3(7) ?
C7A N1 C11 C12 . . . . -22.2(8) ?
N2 N1 C11 C12 . . . . 158.1(5) y
C16 C11 C12 C13 . . . . -1.8(8) ?
N1 C11 C12 C13 . . . . 179.8(5) ?
C11 C12 C13 C14 . . . . 0.8(9) ?
C12 C13 C14 C15 . . . . 0.6(9) ?
C13 C14 C15 C16 . . . . -1.0(9) ?
C12 C11 C16 C15 . . . . 1.5(7) ?
N1 C11 C16 C15 . . . . 179.8(5) ?
C14 C15 C16 C11 . . . . 0.0(8) ?
C3A C4 C41 C46 . . . . -102.5(6) ?
C5 C4 C41 C46 . . . . 77.6(7) ?
C3A C4 C41 C42 . . . . 71.8(7) y
C5 C4 C41 C42 . . . . -108.1(6) ?
C46 C41 C42 C43 . . . . -0.3(8) ?
C4 C41 C42 C43 . . . . -174.6(5) ?
C41 C42 C43 C44 . . . . 2.3(9) ?
C42 C43 C44 C45 . . . . -2.5(9) ?
C42 C43 C44 Cl44 . . . . 177.0(4) ?
C43 C44 C45 C46 . . . . 0.6(9) ?
Cl44 C44 C45 C46 . . . . -178.9(5) ?
C42 C41 C46 C45 . . . . -1.6(9) ?
C4 C41 C46 C45 . . . . 172.6(5) ?
C44 C45 C46 C41 . . . . 1.5(9) ?
C4 C5 C57 N57 . . . . -175.1(5) y
C6 C5 C57 N57 . . . . 11.9(9) ?
C5 C57 N57 C51 . . . . -176.5(5) y
C57 N57 C51 C56 . . . . -38.9(8) ?
C57 N57 C51 C52 . . . . 143.2(5) y
C56 C51 C52 N52 . . . . -177.9(5) ?
N57 C51 C52 N52 . . . . 0.0(7) ?
C56 C51 C52 C53 . . . . 2.2(8) ?
N57 C51 C52 C53 . . . . -179.9(5) ?
N52 C52 C53 C54 . . . . 177.8(6) ?
C51 C52 C53 C54 . . . . -2.2(8) ?
C52 C53 C54 C55 . . . . 0.7(9) ?
C53 C54 C55 C56 . . . . 1.0(9) ?
C54 C55 C56 C51 . . . . -1.0(9) ?
N57 C51 C56 C55 . . . . -178.4(5) ?
C52 C51 C56 C55 . . . . -0.6(9) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24726608
