#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/72/2017269.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_2017269
loop_
_publ_author_name
'Quiroga, Jairo'
'Sánchez, Ana'
'Cobo, Justo'
'Glidewell, Christopher'
_publ_section_title
;4-(2-Fluorophenyl)-6-(1H-indol-1-yl)-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile:
 a chain of rings built from N---H···N,
 C---H···N and C---H···π(arene)
 hydrogen bonds
;
_journal_coeditor_code           SU3034
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o374
_journal_page_last               o376
_journal_paper_doi               10.1107/S0108270109025566
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C28 H18 F N5'
_chemical_formula_moiety         'C28 H18 F N5'
_chemical_formula_sum            'C28 H18 F N5'
_chemical_formula_weight         443.47
_chemical_name_systematic
;
4-(2-Fluorophenyl)-6-(1H-indol-1-yl)-3-methyl-1-phenyl-1H-
pyrazolo[3,4-b]pyridine-5-carbonitrile
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.743(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.155(3)
_cell_length_b                   10.5830(7)
_cell_length_c                   18.712(3)
_cell_measurement_reflns_used    5280
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.21
_cell_volume                     4604.0(10)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg et al.,  2000)'
_computing_data_collection       'COLLECT (Hooft, 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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD'
_diffrn_measurement_method       'φ & 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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51259
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1840
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0687
_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)+(0.1279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.2109
_reflns_number_gt                3346
_reflns_number_total             5280
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            su3034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017269
_cod_database_fobs_code          2017269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
N N1 0.23023(8) 0.05625(16) 0.59693(11) 0.0260(4) Uani d . 1 . .
N N2 0.25698(8) -0.04293(18) 0.57125(11) 0.0284(5) Uani d . 1 . .
C C3 0.30434(10) 0.0025(2) 0.55817(13) 0.0266(5) Uani d . 1 . .
C C3A 0.30961(9) 0.1348(2) 0.57526(12) 0.0252(5) Uani d . 1 . .
C C4 0.35003(9) 0.2307(2) 0.57830(12) 0.0248(5) Uani d . 1 . .
C C5 0.33732(9) 0.3477(2) 0.60517(12) 0.0251(5) Uani d . 1 . .
C C6 0.28349(9) 0.3700(2) 0.62212(12) 0.0255(5) Uani d . 1 . .
N N7 0.24613(8) 0.27690(16) 0.62049(10) 0.0253(4) Uani d . 1 . .
C C7A 0.26120(9) 0.1643(2) 0.60033(12) 0.0247(5) Uani d . 1 . .
C C11 0.17574(9) 0.0383(2) 0.61160(13) 0.0262(5) Uani d . 1 . .
C C12 0.16577(10) 0.0889(2) 0.67510(13) 0.0304(5) Uani d . 1 . .
H H12 0.1954 0.1331 0.7099 0.036 Uiso calc R 1 . .
C C13 0.11224(11) 0.0744(2) 0.68726(15) 0.0379(6) Uani d . 1 . .
H H13 0.1050 0.1081 0.7309 0.046 Uiso calc R 1 . .
C C14 0.06897(11) 0.0106(3) 0.63568(16) 0.0424(7) Uani d . 1 . .
H H14 0.0320 0.0023 0.6437 0.051 Uiso calc R 1 . .
C C15 0.07947(11) -0.0404(3) 0.57333(16) 0.0409(7) Uani d . 1 . .
H H15 0.0498 -0.0847 0.5386 0.049 Uiso calc R 1 . .
C C16 0.13338(10) -0.0275(2) 0.56082(13) 0.0313(6) Uani d . 1 . .
H H16 0.1410 -0.0634 0.5179 0.038 Uiso calc R 1 . .
C C31 0.34417(10) -0.0832(2) 0.53262(14) 0.0334(6) Uani d . 1 . .
H H31A 0.3296 -0.1700 0.5299 0.050 Uiso calc R 1 . .
H H31B 0.3825 -0.0794 0.5678 0.050 Uiso calc R 1 . .
H H31C 0.3466 -0.0565 0.4834 0.050 Uiso calc R 1 . .
C C41 0.40241(10) 0.2080(2) 0.55290(13) 0.0278(5) Uani d . 1 . .
C C42 0.45715(10) 0.2061(2) 0.60056(14) 0.0320(6) Uani d . 1 . .
F F42 0.46346(6) 0.22698(15) 0.67355(8) 0.0459(4) Uani d . 1 . .
C C43 0.50512(11) 0.1817(2) 0.57729(16) 0.0402(6) Uani d . 1 . .
H H43 0.5421 0.1792 0.6118 0.048 Uiso calc R 1 . .
C C44 0.49875(11) 0.1608(2) 0.50246(16) 0.0407(7) Uani d . 1 . .
H H44 0.5316 0.1451 0.4852 0.049 Uiso calc R 1 . .
C C45 0.44480(10) 0.1627(2) 0.45284(15) 0.0367(6) Uani d . 1 . .
H H45 0.4407 0.1487 0.4015 0.044 Uiso calc R 1 . .
C C46 0.39693(10) 0.1848(2) 0.47759(13) 0.0307(6) Uani d . 1 . .
H H46 0.3598 0.1843 0.4433 0.037 Uiso calc R 1 . .
C C51 0.38009(10) 0.4463(2) 0.61782(13) 0.0297(5) Uani d . 1 . .
N N51 0.41494(9) 0.5227(2) 0.62936(12) 0.0372(5) Uani d . 1 . .
N N61 0.24804(8) 0.70441(18) 0.63413(11) 0.0323(5) Uani d . 1 . .
H H61 0.2510 0.7853 0.6249 0.039 Uiso calc R 1 . .
C C62 0.27979(10) 0.6102(2) 0.61538(13) 0.0295(5) Uani d . 1 . .
H H62 0.3084 0.6223 0.5898 0.035 Uiso calc R 1 . .
C C63 0.26477(9) 0.4950(2) 0.63852(13) 0.0252(5) Uani d . 1 . .
C C63A 0.21983(9) 0.5210(2) 0.67422(12) 0.0267(5) Uani d . 1 . .
C C64 0.18794(10) 0.4470(2) 0.71095(13) 0.0298(5) Uani d . 1 . .
H H64 0.1935 0.3581 0.7152 0.036 Uiso calc R 1 . .
C C65 0.14832(10) 0.5058(2) 0.74078(13) 0.0331(6) Uani d . 1 . .
H H65 0.1268 0.4565 0.7662 0.040 Uiso calc R 1 . .
C C66 0.13909(10) 0.6368(2) 0.73442(13) 0.0337(6) Uani d . 1 . .
H H66 0.1108 0.6740 0.7545 0.040 Uiso calc R 1 . .
C C67 0.17025(10) 0.7122(2) 0.69965(13) 0.0326(6) Uani d . 1 . .
H H67 0.1646 0.8011 0.6960 0.039 Uiso calc R 1 . .
C C67A 0.21044(10) 0.6523(2) 0.67000(12) 0.0274(5) 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'
F F 0.0171 0.0103 '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 . . 110.56(18) ?
C7A N1 C11 . . 128.88(18) ?
N2 N1 C11 . . 120.44(17) ?
C3 N2 N1 . . 107.28(18) ?
N2 C3 C3A . . 110.01(19) ?
N2 C3 C31 . . 120.2(2) ?
C3A C3 C31 . . 129.7(2) ?
C4 C3A C7A . . 117.4(2) ?
C4 C3A C3 . . 137.4(2) ?
C7A C3A C3 . . 105.01(19) ?
C3A C4 C5 . . 115.92(19) ?
C3A C4 C41 . . 121.0(2) ?
C5 C4 C41 . . 123.08(19) ?
C4 C5 C6 . . 121.55(19) ?
C4 C5 C51 . . 118.8(2) ?
C6 C5 C51 . . 119.6(2) ?
N7 C6 C5 . . 121.4(2) ?
N7 C6 C63 . . 115.44(19) ?
C5 C6 C63 . . 123.10(19) ?
C7A N7 C6 . . 115.71(19) ?
N7 C7A N1 . . 125.3(2) ?
N7 C7A C3A . . 127.5(2) ?
N1 C7A C3A . . 107.14(19) ?
C16 C11 C12 . . 121.2(2) ?
C16 C11 N1 . . 119.0(2) ?
C12 C11 N1 . . 119.9(2) ?
C13 C12 C11 . . 119.2(2) ?
C13 C12 H12 . . 120.4 ?
C11 C12 H12 . . 120.4 ?
C12 C13 C14 . . 120.1(2) ?
C12 C13 H13 . . 120.0 ?
C14 C13 H13 . . 120.0 ?
C15 C14 C13 . . 120.3(2) ?
C15 C14 H14 . . 119.9 ?
C13 C14 H14 . . 119.9 ?
C14 C15 C16 . . 120.2(2) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C11 C16 C15 . . 119.1(2) ?
C11 C16 H16 . . 120.4 ?
C15 C16 H16 . . 120.4 ?
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 ?
C42 C41 C46 . . 117.4(2) ?
C42 C41 C4 . . 123.0(2) ?
C46 C41 C4 . . 119.6(2) ?
F42 C42 C43 . . 118.7(2) ?
F42 C42 C41 . . 118.5(2) ?
C43 C42 C41 . . 122.9(2) ?
C42 C43 C44 . . 118.7(2) ?
C42 C43 H43 . . 120.6 ?
C44 C43 H43 . . 120.6 ?
C45 C44 C43 . . 120.2(2) ?
C45 C44 H44 . . 119.9 ?
C43 C44 H44 . . 119.9 ?
C46 C45 C44 . . 120.1(2) ?
C46 C45 H45 . . 119.9 ?
C44 C45 H45 . . 119.9 ?
C45 C46 C41 . . 120.6(2) ?
C45 C46 H46 . . 119.7 ?
C41 C46 H46 . . 119.7 ?
N51 C51 C5 . . 178.2(3) ?
C62 N61 C67A . . 108.84(19) ?
C62 N61 H61 . . 125.6 ?
C67A N61 H61 . . 125.6 ?
N61 C62 C63 . . 110.7(2) ?
N61 C62 H62 . . 124.7 ?
C63 C62 H62 . . 124.7 ?
C62 C63 C63A . . 105.77(19) ?
C62 C63 C6 . . 128.0(2) ?
C63A C63 C6 . . 125.76(19) ?
C64 C63A C67A . . 118.5(2) ?
C64 C63A C63 . . 134.5(2) ?
C67A C63A C63 . . 106.96(19) ?
C65 C64 C63A . . 118.7(2) ?
C65 C64 H64 . . 120.7 ?
C63A C64 H64 . . 120.7 ?
C64 C65 C66 . . 121.5(2) ?
C64 C65 H65 . . 119.2 ?
C66 C65 H65 . . 119.2 ?
C67 C66 C65 . . 121.2(2) ?
C67 C66 H66 . . 119.4 ?
C65 C66 H66 . . 119.4 ?
C66 C67 C67A . . 116.9(2) ?
C66 C67 H67 . . 121.5 ?
C67A C67 H67 . . 121.5 ?
N61 C67A C67 . . 129.2(2) ?
N61 C67A C63A . . 107.7(2) ?
C67 C67A C63A . . 123.1(2) ?
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 C7A . 1.358(3) ?
N1 N2 . 1.385(2) ?
N1 C11 . 1.428(3) ?
N2 C3 . 1.323(3) ?
C3 C3A . 1.435(3) ?
C3 C31 . 1.492(3) ?
C3A C4 . 1.399(3) ?
C3A C7A . 1.408(3) ?
C4 C5 . 1.401(3) ?
C4 C41 . 1.487(3) ?
C5 C6 . 1.439(3) ?
C5 C51 . 1.442(3) ?
C6 N7 . 1.331(3) ?
C6 C63 . 1.457(3) ?
N7 C7A . 1.330(3) ?
C11 C16 . 1.381(3) ?
C11 C12 . 1.383(3) ?
C12 C13 . 1.381(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.390(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.370(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.391(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C31 H31A . 0.9800 ?
C31 H31B . 0.9800 ?
C31 H31C . 0.9800 ?
C41 C42 . 1.380(3) ?
C41 C46 . 1.401(3) ?
C42 F42 . 1.351(3) ?
C42 C43 . 1.368(3) ?
C43 C44 . 1.384(4) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.380(4) ?
C44 H44 . 0.9500 ?
C45 C46 . 1.377(3) ?
C45 H45 . 0.9500 ?
C46 H46 . 0.9500 ?
C51 N51 . 1.145(3) ?
N61 C62 . 1.361(3) ?
N61 C67A . 1.382(3) ?
N61 H61 . 0.8800 ?
C62 C63 . 1.375(3) ?
C62 H62 . 0.9500 ?
C63 C63A . 1.447(3) ?
C63A C64 . 1.402(3) ?
C63A C67A . 1.406(3) ?
C64 C65 . 1.380(3) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.404(3) ?
C65 H65 . 0.9500 ?
C66 C67 . 1.376(3) ?
C66 H66 . 0.9500 ?
C67 C67A . 1.395(3) ?
C67 H67 . 0.9500 ?
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
N61 H61 N2 1_565 0.88 2.10 2.953(3) 163 y
C46 H46 N7 7_556 0.95 2.55 3.469(3) 164 y
C67 H67 Cg 1_565 0.95 2.77 3.652(2) 155 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 . . . . -0.3(2) ?
C11 N1 N2 C3 . . . . 176.09(19) ?
N1 N2 C3 C3A . . . . -0.1(2) ?
N1 N2 C3 C31 . . . . 177.51(19) ?
N2 C3 C3A C4 . . . . 174.5(3) ?
C31 C3 C3A C4 . . . . -2.8(5) ?
N2 C3 C3A C7A . . . . 0.4(2) ?
C31 C3 C3A C7A . . . . -176.9(2) ?
C7A C3A C4 C5 . . . . -1.0(3) ?
C3 C3A C4 C5 . . . . -174.5(2) ?
C7A C3A C4 C41 . . . . -179.9(2) ?
C3 C3A C4 C41 . . . . 6.6(4) ?
C3A C4 C5 C6 . . . . -5.4(3) ?
C41 C4 C5 C6 . . . . 173.5(2) ?
C3A C4 C5 C51 . . . . 173.0(2) ?
C41 C4 C5 C51 . . . . -8.1(3) ?
C4 C5 C6 N7 . . . . 7.2(3) ?
C51 C5 C6 N7 . . . . -171.1(2) ?
C4 C5 C6 C63 . . . . -169.7(2) ?
C51 C5 C6 C63 . . . . 11.9(3) ?
C5 C6 N7 C7A . . . . -1.8(3) ?
C63 C6 N7 C7A . . . . 175.36(19) ?
C6 N7 C7A N1 . . . . 178.1(2) ?
C6 N7 C7A C3A . . . . -5.3(3) ?
N2 N1 C7A N7 . . . . 177.7(2) ?
C11 N1 C7A N7 . . . . 1.7(4) ?
N2 N1 C7A C3A . . . . 0.6(2) ?
C11 N1 C7A C3A . . . . -175.4(2) ?
C4 C3A C7A N7 . . . . 6.9(3) ?
C3 C3A C7A N7 . . . . -177.7(2) ?
C4 C3A C7A N1 . . . . -176.06(19) ?
C3 C3A C7A N1 . . . . -0.6(2) ?
C7A N1 C11 C16 . . . . 131.2(2) ?
N2 N1 C11 C16 . . . . -44.5(3) ?
C7A N1 C11 C12 . . . . -47.4(3) ?
N2 N1 C11 C12 . . . . 136.9(2) y
C16 C11 C12 C13 . . . . -0.7(3) ?
N1 C11 C12 C13 . . . . 177.8(2) ?
C11 C12 C13 C14 . . . . -0.6(4) ?
C12 C13 C14 C15 . . . . 1.3(4) ?
C13 C14 C15 C16 . . . . -0.7(4) ?
C12 C11 C16 C15 . . . . 1.3(4) ?
N1 C11 C16 C15 . . . . -177.2(2) ?
C14 C15 C16 C11 . . . . -0.6(4) ?
C3A C4 C41 C42 . . . . -112.1(3) y
C5 C4 C41 C42 . . . . 69.0(3) ?
C3A C4 C41 C46 . . . . 66.5(3) ?
C5 C4 C41 C46 . . . . -112.3(3) ?
C46 C41 C42 F42 . . . . -179.4(2) ?
C4 C41 C42 F42 . . . . -0.6(3) ?
C46 C41 C42 C43 . . . . -0.6(4) ?
C4 C41 C42 C43 . . . . 178.2(2) ?
F42 C42 C43 C44 . . . . -179.7(2) ?
C41 C42 C43 C44 . . . . 1.5(4) ?
C42 C43 C44 C45 . . . . -1.0(4) ?
C43 C44 C45 C46 . . . . -0.3(4) ?
C44 C45 C46 C41 . . . . 1.3(4) ?
C42 C41 C46 C45 . . . . -0.8(3) ?
C4 C41 C46 C45 . . . . -179.6(2) ?
C67A N61 C62 C63 . . . . -0.6(3) ?
N61 C62 C63 C63A . . . . 0.2(3) ?
N61 C62 C63 C6 . . . . 172.3(2) ?
N7 C6 C63 C62 . . . . -150.6(2) ?
C5 C6 C63 C62 . . . . 26.5(4) ?
N7 C6 C63 C63A . . . . 20.0(3) ?
C5 C6 C63 C63A . . . . -162.9(2) y
C62 C63 C63A C64 . . . . -177.7(2) ?
C6 C63 C63A C64 . . . . 10.0(4) ?
C62 C63 C63A C67A . . . . 0.2(3) ?
C6 C63 C63A C67A . . . . -172.1(2) ?
C67A C63A C64 C65 . . . . 0.6(3) ?
C63 C63A C64 C65 . . . . 178.3(2) ?
C63A C64 C65 C66 . . . . 0.6(4) ?
C64 C65 C66 C67 . . . . -1.6(4) ?
C65 C66 C67 C67A . . . . 1.2(3) ?
C62 N61 C67A C67 . . . . 179.3(2) ?
C62 N61 C67A C63A . . . . 0.6(3) ?
C66 C67 C67A N61 . . . . -178.4(2) ?
C66 C67 C67A C63A . . . . 0.1(3) ?
C64 C63A C67A N61 . . . . 177.75(19) ?
C63 C63A C67A N61 . . . . -0.5(3) ?
C64 C63A C67A C67 . . . . -1.0(3) ?
C63 C63A C67A C67 . . . . -179.3(2) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24726478
