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#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/84/2228492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2228492
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Diao, Guo-Wang'
'Ng, Seik Weng'
_publ_section_title
;
 4-(4-Pyridyl)pyridinium
 3-amino-5-carboxy-2,4,6-triiodobenzoate--5-amino-2,4,6-triiodoisophthalic
 acid (1/1)
;
_journal_coeditor_code           NK2065
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3165
_journal_paper_doi               10.1107/S1600536810045514
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C10 H9 N2 +, C8 H3 I3 N O4 -, C8 H4 I3 N O4'
_chemical_formula_moiety         'C10 H9 N2 +, C8 H3 I3 N O4 -, C8 H4 I3 N O4'
_chemical_formula_sum            'C26 H16 I6 N4 O8'
_chemical_formula_weight         1273.83
_chemical_name_systematic
;
4-(4-Pyridyl)pyridinium
3-amino-5-carboxy-2,4,6-triiodobenzoate--5-amino-2,4,6-triiodoisophthalic acid
(1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5060(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7388(4)
_cell_length_b                   34.2377(19)
_cell_length_c                   13.0739(7)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     3321.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28196
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.664
_exptl_absorpt_correction_T_max  0.8051
_exptl_absorpt_correction_T_min  0.6600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.247
_refine_diff_density_min         -1.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         7506
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0387P)²+6.6421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                6365
_reflns_number_total             7506
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nk2065.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228492
_cod_database_fobs_code          2228492
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
I I1 0.89589(4) 0.633599(10) 0.26091(3) 0.03827(9) Uani d . 1 . .
I I2 0.17486(6) 0.713602(10) 0.08490(4) 0.05879(13) Uani d . 1 . .
I I3 0.22245(5) 0.537807(9) 0.07851(3) 0.03820(9) Uani d . 1 . .
I I4 0.63572(4) 0.521651(8) 0.65077(2) 0.03066(8) Uani d . 1 . .
I I5 0.57056(6) 0.666532(10) 0.90690(3) 0.04259(10) Uani d . 1 . .
I I6 0.36084(5) 0.672374(10) 0.42509(3) 0.04230(10) Uani d . 1 . .
O O1 0.6872(5) 0.54473(9) 0.2775(2) 0.0315(7) Uani d . 1 . .
O O2 0.6823(5) 0.54041(10) 0.1070(3) 0.0370(8) Uani d . 1 . .
O O3 0.6689(6) 0.71617(11) 0.1148(3) 0.0430(9) Uani d D 1 . .
H H3O 0.724(12) 0.7376(14) 0.130(7) 0.12(4) Uiso d D 1 . .
O O4 0.6193(7) 0.72189(11) 0.2738(3) 0.0577(12) Uani d . 1 . .
O O5 0.6413(5) 0.58392(11) 0.4353(3) 0.0368(8) Uani d D 1 . .
H H5O 0.628(8) 0.5720(16) 0.377(3) 0.055(19) Uiso d D 1 . .
O O6 0.3505(5) 0.56703(11) 0.4066(3) 0.0432(9) Uani d . 1 . .
O O7 0.5332(5) 0.56640(12) 0.9082(3) 0.0394(8) Uani d D 1 . .
H H7O 0.575(9) 0.5570(19) 0.970(2) 0.07(2) Uiso d D 1 . .
O O8 0.8114(5) 0.56830(13) 0.8926(3) 0.0449(9) Uani d . 1 . .
N N1 0.0653(6) 0.62476(12) 0.0256(4) 0.0362(9) Uani d D 1 . .
H H11 0.004(7) 0.6029(9) 0.018(4) 0.045(16) Uiso d D 1 . .
H H12 -0.001(7) 0.6455(11) 0.029(5) 0.048(17) Uiso d D 1 . .
N N2 0.4185(7) 0.69823(12) 0.6687(4) 0.0423(11) Uani d D 1 . .
H H21 0.461(8) 0.7106(16) 0.730(3) 0.052(18) Uiso d D 1 . .
H H22 0.412(8) 0.7143(14) 0.615(3) 0.048(17) Uiso d D 1 . .
N N3 0.8284(5) 0.47376(12) 0.3134(3) 0.0324(9) Uani d D 1 . .
H H3 0.787(8) 0.4976(7) 0.299(5) 0.055(18) Uiso d D 1 . .
N N4 1.1535(6) 0.28111(12) 0.3578(4) 0.0399(10) Uani d . 1 . .
C C1 0.6421(6) 0.55702(12) 0.1815(3) 0.0255(9) Uani d . 1 . .
C C2 0.5326(6) 0.59425(12) 0.1600(3) 0.0228(9) Uani d . 1 . .
C C3 0.6155(6) 0.63055(12) 0.1880(3) 0.0241(9) Uani d . 1 . .
C C4 0.5151(6) 0.66494(12) 0.1677(3) 0.0258(9) Uani d . 1 . .
C C5 0.3306(6) 0.66243(12) 0.1171(4) 0.0263(9) Uani d . 1 . .
C C6 0.2431(6) 0.62650(12) 0.0846(3) 0.0262(9) Uani d . 1 . .
C C7 0.3500(6) 0.59272(12) 0.1111(3) 0.0248(9) Uani d . 1 . .
C C8 0.6070(7) 0.70421(13) 0.1925(4) 0.0315(10) Uani d . 1 . .
C C9 0.6552(6) 0.57584(13) 0.8604(3) 0.0256(9) Uani d . 1 . .
C C10 0.5792(6) 0.59878(13) 0.7573(3) 0.0230(9) Uani d . 1 . .
C C11 0.5321(7) 0.63773(13) 0.7594(3) 0.0281(9) Uani d . 1 . .
C C12 0.4688(6) 0.66010(13) 0.6662(4) 0.0282(9) Uani d . 1 . .
C C13 0.4532(6) 0.64080(13) 0.5687(3) 0.0256(9) Uani d . 1 . .
C C14 0.5027(6) 0.60201(12) 0.5647(3) 0.0228(8) Uani d . 1 . .
C C15 0.5677(6) 0.58054(12) 0.6596(3) 0.0244(9) Uani d . 1 . .
C C16 0.4885(6) 0.58222(13) 0.4591(3) 0.0267(9) Uani d . 1 . .
C C17 0.8615(7) 0.45571(14) 0.4059(4) 0.0361(11) Uani d . 1 . .
H H17 0.8434 0.4689 0.4641 0.043 Uiso calc R 1 . .
C C18 0.9221(7) 0.41776(14) 0.4184(4) 0.0329(10) Uani d . 1 . .
H H18 0.9461 0.4056 0.4846 0.040 Uiso calc R 1 . .
C C19 0.9471(6) 0.39770(12) 0.3306(4) 0.0258(9) Uani d . 1 . .
C C20 0.9103(7) 0.41793(14) 0.2341(4) 0.0337(11) Uani d . 1 . .
H H20 0.9257 0.4057 0.1737 0.040 Uiso calc R 1 . .
C C21 0.8514(7) 0.45584(15) 0.2286(4) 0.0375(11) Uani d . 1 . .
H H21A 0.8271 0.4692 0.1641 0.045 Uiso calc R 1 . .
C C22 1.1572(7) 0.30185(14) 0.4440(4) 0.0393(12) Uani d . 1 . .
H H22A 1.2063 0.2907 0.5109 0.047 Uiso calc R 1 . .
C C23 1.0905(7) 0.33952(14) 0.4377(4) 0.0381(12) Uani d . 1 . .
H H23 1.0955 0.3532 0.4999 0.046 Uiso calc R 1 . .
C C24 1.0163(6) 0.35702(13) 0.3398(4) 0.0273(9) Uani d . 1 . .
C C25 1.0087(9) 0.33460(16) 0.2503(5) 0.0474(14) Uani d . 1 . .
H H25 0.9564 0.3446 0.1823 0.057 Uiso calc R 1 . .
C C26 1.0804(9) 0.29694(16) 0.2632(5) 0.0505(15) Uani d . 1 . .
H H26 1.0766 0.2823 0.2026 0.061 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'
I I -0.4742 1.8119 '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
C8 O3 H3O . . 111(6) ?
C16 O5 H5O . . 108(4) ?
C9 O7 H7O . . 115(5) ?
C6 N1 H11 . . 122(4) ?
C6 N1 H12 . . 116(4) ?
H11 N1 H12 . . 113(6) ?
C12 N2 H21 . . 117(4) ?
C12 N2 H22 . . 122(4) ?
H21 N2 H22 . . 110(6) ?
C17 N3 C21 . . 121.0(4) ?
C17 N3 H3 . . 127(4) ?
C21 N3 H3 . . 112(4) ?
C26 N4 C22 . . 118.5(4) ?
O2 C1 O1 . . 124.1(4) ?
O2 C1 C2 . . 119.6(4) ?
O1 C1 C2 . . 116.3(4) ?
C7 C2 C3 . . 119.3(4) ?
C7 C2 C1 . . 120.1(4) ?
C3 C2 C1 . . 120.6(4) ?
C4 C3 C2 . . 120.7(4) ?
C4 C3 I1 . . 119.4(3) ?
C2 C3 I1 . . 119.9(3) ?
C3 C4 C5 . . 118.6(4) ?
C3 C4 C8 . . 120.5(4) ?
C5 C4 C8 . . 120.8(4) ?
C4 C5 C6 . . 122.4(4) ?
C4 C5 I2 . . 119.7(3) ?
C6 C5 I2 . . 117.9(3) ?
N1 C6 C7 . . 121.8(4) ?
N1 C6 C5 . . 121.7(4) ?
C7 C6 C5 . . 116.4(4) ?
C2 C7 C6 . . 122.5(4) ?
C2 C7 I3 . . 119.2(3) ?
C6 C7 I3 . . 118.3(3) ?
O4 C8 O3 . . 125.1(4) ?
O4 C8 C4 . . 123.4(4) ?
O3 C8 C4 . . 111.4(4) ?
O8 C9 O7 . . 125.0(4) ?
O8 C9 C10 . . 121.5(4) ?
O7 C9 C10 . . 113.5(4) ?
C11 C10 C15 . . 119.9(4) ?
C11 C10 C9 . . 121.0(4) ?
C15 C10 C9 . . 119.0(4) ?
C10 C11 C12 . . 122.5(4) ?
C10 C11 I5 . . 119.9(3) ?
C12 C11 I5 . . 117.5(3) ?
N2 C12 C11 . . 122.2(4) ?
N2 C12 C13 . . 121.2(4) ?
C11 C12 C13 . . 116.6(4) ?
C14 C13 C12 . . 122.0(4) ?
C14 C13 I6 . . 119.0(3) ?
C12 C13 I6 . . 119.0(3) ?
C13 C14 C15 . . 120.0(4) ?
C13 C14 C16 . . 120.9(4) ?
C15 C14 C16 . . 119.1(4) ?
C10 C15 C14 . . 119.0(4) ?
C10 C15 I4 . . 121.8(3) ?
C14 C15 I4 . . 119.1(3) ?
O6 C16 O5 . . 126.6(4) ?
O6 C16 C14 . . 122.2(4) ?
O5 C16 C14 . . 111.2(4) ?
N3 C17 C18 . . 121.6(5) ?
N3 C17 H17 . . 119.2 ?
C18 C17 H17 . . 119.2 ?
C17 C18 C19 . . 119.2(4) ?
C17 C18 H18 . . 120.4 ?
C19 C18 H18 . . 120.4 ?
C20 C19 C18 . . 117.3(4) ?
C20 C19 C24 . . 121.0(4) ?
C18 C19 C24 . . 121.7(4) ?
C21 C20 C19 . . 119.8(4) ?
C21 C20 H20 . . 120.1 ?
C19 C20 H20 . . 120.1 ?
N3 C21 C20 . . 121.1(5) ?
N3 C21 H21A . . 119.4 ?
C20 C21 H21A . . 119.4 ?
N4 C22 C23 . . 122.1(5) ?
N4 C22 H22A . . 119.0 ?
C23 C22 H22A . . 119.0 ?
C24 C23 C22 . . 120.6(5) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C23 C24 C25 . . 116.6(4) ?
C23 C24 C19 . . 121.8(4) ?
C25 C24 C19 . . 121.5(4) ?
C24 C25 C26 . . 119.3(5) ?
C24 C25 H25 . . 120.3 ?
C26 C25 H25 . . 120.3 ?
N4 C26 C25 . . 122.8(5) ?
N4 C26 H26 . . 118.6 ?
C25 C26 H26 . . 118.6 ?
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
I1 C3 . 2.110(4) ?
I2 C5 . 2.100(4) ?
I3 C7 . 2.110(4) ?
I4 C15 . 2.095(4) ?
I5 C11 . 2.111(4) ?
I6 C13 . 2.108(4) ?
O1 C1 . 1.276(5) ?
O2 C1 . 1.241(5) ?
O3 C8 . 1.307(6) ?
O3 H3O . 0.840(10) ?
O4 C8 . 1.203(6) ?
O5 C16 . 1.307(6) ?
O5 H5O . 0.840(10) ?
O6 C16 . 1.211(6) ?
O7 C9 . 1.313(6) ?
O7 H7O . 0.840(10) ?
O8 C9 . 1.190(6) ?
N1 C6 . 1.374(6) ?
N1 H11 . 0.880(10) ?
N1 H12 . 0.880(10) ?
N2 C12 . 1.366(6) ?
N2 H21 . 0.880(10) ?
N2 H22 . 0.880(10) ?
N3 C17 . 1.316(6) ?
N3 C21 . 1.323(7) ?
N3 H3 . 0.878(10) ?
N4 C26 . 1.322(7) ?
N4 C22 . 1.325(7) ?
C1 C2 . 1.512(6) ?
C2 C7 . 1.376(6) ?
C2 C3 . 1.399(6) ?
C3 C4 . 1.394(6) ?
C4 C5 . 1.395(7) ?
C4 C8 . 1.513(6) ?
C5 C6 . 1.410(6) ?
C6 C7 . 1.407(6) ?
C9 C10 . 1.526(6) ?
C10 C11 . 1.385(6) ?
C10 C15 . 1.402(6) ?
C11 C12 . 1.404(6) ?
C12 C13 . 1.409(6) ?
C13 C14 . 1.388(6) ?
C14 C15 . 1.406(6) ?
C14 C16 . 1.513(6) ?
C17 C18 . 1.375(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.398(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.396(6) ?
C19 C24 . 1.485(6) ?
C20 C21 . 1.371(7) ?
C20 H20 . 0.9300 ?
C21 H21A . 0.9300 ?
C22 C23 . 1.383(7) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.382(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.387(7) ?
C25 C26 . 1.395(7) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
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
N1 H11 O8 1_454 0.880(10) 2.22(4) 2.946(6) 141(5) yes
N3 H3 O1 . 0.880(10) 1.780(10) 2.651(5) 174(6) yes
O3 H3o N4 2_755 0.840(10) 1.75(2) 2.585(5) 171(9) yes
O5 H5o O1 . 0.840(10) 1.77(3) 2.568(4) 159(6) yes
O7 H7o O2 1_556 0.840(10) 1.840(10) 2.679(5) 174(7) 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
O2 C1 C2 C7 . . . . 76.5(6) ?
O1 C1 C2 C7 . . . . -103.4(5) ?
O2 C1 C2 C3 . . . . -102.6(5) ?
O1 C1 C2 C3 . . . . 77.5(5) ?
C7 C2 C3 C4 . . . . 0.5(6) ?
C1 C2 C3 C4 . . . . 179.6(4) ?
C7 C2 C3 I1 . . . . -179.1(3) ?
C1 C2 C3 I1 . . . . 0.0(5) ?
C2 C3 C4 C5 . . . . -1.2(6) ?
I1 C3 C4 C5 . . . . 178.4(3) ?
C2 C3 C4 C8 . . . . -176.6(4) ?
I1 C3 C4 C8 . . . . 3.0(5) ?
C3 C4 C5 C6 . . . . -0.8(7) ?
C8 C4 C5 C6 . . . . 174.5(4) ?
C3 C4 C5 I2 . . . . -179.9(3) ?
C8 C4 C5 I2 . . . . -4.5(6) ?
C4 C5 C6 N1 . . . . -173.5(4) ?
I2 C5 C6 N1 . . . . 5.6(6) ?
C4 C5 C6 C7 . . . . 3.3(6) ?
I2 C5 C6 C7 . . . . -177.6(3) ?
C3 C2 C7 C6 . . . . 2.2(6) ?
C1 C2 C7 C6 . . . . -176.9(4) ?
C3 C2 C7 I3 . . . . -175.9(3) ?
C1 C2 C7 I3 . . . . 5.1(5) ?
N1 C6 C7 C2 . . . . 172.8(4) ?
C5 C6 C7 C2 . . . . -4.0(6) ?
N1 C6 C7 I3 . . . . -9.1(6) ?
C5 C6 C7 I3 . . . . 174.0(3) ?
C3 C4 C8 O4 . . . . -96.2(6) ?
C5 C4 C8 O4 . . . . 88.5(7) ?
C3 C4 C8 O3 . . . . 84.2(5) ?
C5 C4 C8 O3 . . . . -91.1(5) ?
O8 C9 C10 C11 . . . . -104.2(6) ?
O7 C9 C10 C11 . . . . 74.8(5) ?
O8 C9 C10 C15 . . . . 71.9(6) ?
O7 C9 C10 C15 . . . . -109.2(5) ?
C15 C10 C11 C12 . . . . 1.3(7) ?
C9 C10 C11 C12 . . . . 177.3(4) ?
C15 C10 C11 I5 . . . . -174.7(3) ?
C9 C10 C11 I5 . . . . 1.3(6) ?
C10 C11 C12 N2 . . . . 178.4(5) ?
I5 C11 C12 N2 . . . . -5.5(6) ?
C10 C11 C12 C13 . . . . 0.6(7) ?
I5 C11 C12 C13 . . . . 176.7(3) ?
N2 C12 C13 C14 . . . . -179.6(5) ?
C11 C12 C13 C14 . . . . -1.9(7) ?
N2 C12 C13 I6 . . . . 2.7(6) ?
C11 C12 C13 I6 . . . . -179.6(3) ?
C12 C13 C14 C15 . . . . 1.2(7) ?
I6 C13 C14 C15 . . . . 178.9(3) ?
C12 C13 C14 C16 . . . . -178.6(4) ?
I6 C13 C14 C16 . . . . -1.0(6) ?
C11 C10 C15 C14 . . . . -2.0(6) ?
C9 C10 C15 C14 . . . . -178.1(4) ?
C11 C10 C15 I4 . . . . -179.7(3) ?
C9 C10 C15 I4 . . . . 4.2(6) ?
C13 C14 C15 C10 . . . . 0.8(6) ?
C16 C14 C15 C10 . . . . -179.4(4) ?
C13 C14 C15 I4 . . . . 178.6(3) ?
C16 C14 C15 I4 . . . . -1.6(5) ?
C13 C14 C16 O6 . . . . -86.0(6) ?
C15 C14 C16 O6 . . . . 94.1(6) ?
C13 C14 C16 O5 . . . . 94.3(5) ?
C15 C14 C16 O5 . . . . -85.6(5) ?
C21 N3 C17 C18 . . . . 0.5(8) ?
N3 C17 C18 C19 . . . . -0.8(8) ?
C17 C18 C19 C20 . . . . 0.7(7) ?
C17 C18 C19 C24 . . . . 178.6(5) ?
C18 C19 C20 C21 . . . . -0.3(7) ?
C24 C19 C20 C21 . . . . -178.2(5) ?
C17 N3 C21 C20 . . . . 0.0(8) ?
C19 C20 C21 N3 . . . . 0.0(8) ?
C26 N4 C22 C23 . . . . -1.3(9) ?
N4 C22 C23 C24 . . . . 0.1(9) ?
C22 C23 C24 C25 . . . . 1.6(8) ?
C22 C23 C24 C19 . . . . -178.7(5) ?
C20 C19 C24 C23 . . . . 165.6(5) ?
C18 C19 C24 C23 . . . . -12.2(7) ?
C20 C19 C24 C25 . . . . -14.8(7) ?
C18 C19 C24 C25 . . . . 167.4(5) ?
C23 C24 C25 C26 . . . . -2.2(9) ?
C19 C24 C25 C26 . . . . 178.1(5) ?
C22 N4 C26 C25 . . . . 0.6(9) ?
C24 C25 C26 N4 . . . . 1.2(10) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656384
2 PubChem 139080171
