#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/73/2217321.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_2217321
loop_
_publ_author_name
'Wang, Jun-Jie'
'Yan, Li-Fan'
'Hu, Tong-Liang'
_publ_section_title
;catena-Poly[[[diiodidocadmium(II)]-μ-1-(4-pyridylmethyl)-1H-benzimidazole]
 methanol hemisolvate]
;
_journal_coeditor_code           SQ2002
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m200
_journal_page_last               m200
_journal_paper_doi               10.1107/S1600536807061302
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd I2 (C13 H11 N3)] , 0.5C H4 O'
_chemical_formula_moiety         'C13 H11 Cd I2 N3 , 0.5C H4 O'
_chemical_formula_sum            'C13.5 H13 Cd I2 N3 O0.5'
_chemical_formula_weight         591.47
_chemical_name_systematic
;
catena-Poly[[[diiodidocadmium(II)]-μ-1-(4-pyridylmethyl)-
1H-benzimidazole] methanol hemisolvate]
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 117.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.469(4)
_cell_length_b                   12.913(3)
_cell_length_c                   16.814(3)
_cell_measurement_reflns_used    9593
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0232
_cell_measurement_theta_min      2.7328
_cell_volume                     3362.5(16)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID-S'
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33513
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5901
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0176P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                5155
_reflns_number_total             5901
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sq2002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (12 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (8
times).

'_geom_angle_publ_flag' value 'Yes' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (12
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3362.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13.5 H13 Cd1 I2 N3 O0.5'
_cod_database_code               2217321
_cod_database_fobs_code          2217321
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
Cd Cd1 0.185504(19) 0.46826(2) 0.868473(19) 0.01644(8) Uani d . 1
Cd Cd2 0.272027(19) 0.52226(2) 0.547057(19) 0.01630(8) Uani d . 1
I I1 0.356936(18) 0.51615(2) 0.948024(19) 0.02392(8) Uani d . 1
I I2 0.109810(19) 0.27969(2) 0.825044(19) 0.02452(8) Uani d . 1
I I3 0.2197(2) 0.3922(2) 0.6382(2) 0.0220(8) Uani d . 1
I I4 0.178051(18) 0.61285(2) 0.385404(17) 0.02101(8) Uani d . 1
N N1 0.1207(2) 0.5680(2) 0.7429(2) 0.0166(8) Uani d . 1
N N2 0.0638(2) 0.8382(2) 0.4991(2) 0.0158(8) Uani d . 1
N N3 0.1338(2) 0.9484(3) 0.4526(2) 0.0169(8) Uani d . 1
N N4 0.32450(19) 0.6665(2) 0.6382(2) 0.0142(8) Uani d . 1
N N5 0.4629(2) 0.9308(2) 0.8829(2) 0.0159(8) Uani d . 1
N N6 0.6033(2) 0.9608(3) 0.9407(2) 0.0178(8) Uani d . 1
C C1 0.1638(2) 0.6488(3) 0.7339(3) 0.0159(9) Uani d . 1
H H1A 0.2159 0.6671 0.7826 0.019 Uiso calc R 1
C C2 0.1355(2) 0.7062(3) 0.6570(3) 0.0160(9) Uani d . 1
H H2A 0.1694 0.7594 0.6531 0.019 Uiso calc R 1
C C3 0.0561(3) 0.6843(3) 0.5853(3) 0.0155(9) Uani d . 1
C C4 0.0106(3) 0.5992(3) 0.5937(3) 0.0190(10) Uani d . 1
H H4A -0.0423 0.5802 0.5464 0.023 Uiso calc R 1
C C5 0.0448(3) 0.5442(3) 0.6721(3) 0.0171(9) Uani d . 1
H H5A 0.0141 0.4877 0.6767 0.020 Uiso calc R 1
C C6 0.0143(3) 0.7484(3) 0.5008(3) 0.0236(10) Uani d . 1
H H6A 0.0044 0.7044 0.4501 0.028 Uiso calc R 1
H H6B -0.0415 0.7718 0.4928 0.028 Uiso calc R 1
C C7 0.0926(2) 0.8603(3) 0.4385(3) 0.0167(9) Uani d . 1
H H7A 0.0837 0.8165 0.3911 0.020 Uiso calc R 1
C C8 0.1326(2) 0.9898(3) 0.5286(3) 0.0152(9) Uani d . 1
C C13 0.0877(2) 0.9230(3) 0.5583(3) 0.0135(9) Uani d . 1
C C12 0.0736(3) 0.9453(3) 0.6317(3) 0.0175(10) Uani d . 1
H H12A 0.0428 0.9009 0.6499 0.021 Uiso calc R 1
C C11 0.1082(3) 1.0372(3) 0.6757(3) 0.0220(10) Uani d . 1
H H11A 0.0999 1.0559 0.7246 0.026 Uiso calc R 1
C C10 0.1551(3) 1.1025(3) 0.6488(3) 0.0220(10) Uani d . 1
H H10A 0.1790 1.1624 0.6816 0.026 Uiso calc R 1
C C9 0.1674(3) 1.0815(3) 0.5751(3) 0.0186(10) Uani d . 1
H H9A 0.1978 1.1269 0.5571 0.022 Uiso calc R 1
C C14 0.3534(2) 0.6536(3) 0.7270(3) 0.0176(9) Uani d . 1
H H14A 0.3621 0.5867 0.7500 0.021 Uiso calc R 1
C C15 0.3706(2) 0.7354(3) 0.7848(3) 0.0191(10) Uani d . 1
H H15A 0.3915 0.7236 0.8459 0.023 Uiso calc R 1
C C16 0.3568(2) 0.8352(3) 0.7520(3) 0.0152(9) Uani d . 1
C C17 0.3283(2) 0.8485(3) 0.6601(3) 0.0161(9) Uani d . 1
H H17A 0.3200 0.9147 0.6356 0.019 Uiso calc R 1
C C18 0.3127(2) 0.7629(3) 0.6064(3) 0.0175(10) Uani d . 1
H H18A 0.2931 0.7726 0.5452 0.021 Uiso calc R 1
C C19 0.3725(2) 0.9284(3) 0.8137(3) 0.0174(9) Uani d . 1
H H19A 0.3589 0.9917 0.7788 0.021 Uiso calc R 1
H H19B 0.3351 0.9241 0.8419 0.021 Uiso calc R 1
C C20 0.5281(3) 0.9789(3) 0.8737(3) 0.0162(9) Uani d . 1
H H20A 0.5194 1.0200 0.8248 0.019 Uiso calc R 1
C C21 0.5015(3) 0.8769(3) 0.9641(3) 0.0165(9) Uani d . 1
C C22 0.4677(3) 0.8140(3) 1.0078(3) 0.0217(10) Uani d . 1
H H22A 0.4086 0.8028 0.9843 0.026 Uiso calc R 1
C C23 0.5263(3) 0.7690(3) 1.0875(3) 0.0273(11) Uani d . 1
H H23A 0.5064 0.7264 1.1186 0.033 Uiso calc R 1
C C24 0.6145(3) 0.7866(3) 1.1220(3) 0.0257(11) Uani d . 1
H H24A 0.6522 0.7539 1.1751 0.031 Uiso calc R 1
C C25 0.6478(3) 0.8505(3) 1.0806(3) 0.0224(10) Uani d . 1
H H25A 0.7068 0.8631 1.1054 0.027 Uiso calc R 1
C C26 0.5893(3) 0.8961(3) 0.9996(3) 0.0166(9) Uani d . 1
C C27 0.4068(3) 0.1849(4) 0.6542(3) 0.0435(14) Uani d . 1
H H27A 0.4159 0.2210 0.7078 0.065 Uiso calc R 1
H H27B 0.3462 0.1835 0.6132 0.065 Uiso calc R 1
H H27C 0.4370 0.2200 0.6268 0.065 Uiso calc R 1
O O1 0.4380(2) 0.0826(2) 0.6760(2) 0.0395(9) Uani d . 1
H H1 0.4366 0.0545 0.6316 0.059 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'
Cd Cd -0.8075 1.2024 '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
N3 Cd1 N1 4_576 . 97.99(11) yes
N3 Cd1 I2 4_576 . 108.01(8) yes
N1 Cd1 I2 . . 106.72(8) yes
N3 Cd1 I1 4_576 . 104.48(8) yes
N1 Cd1 I1 . . 106.76(8) yes
I2 Cd1 I1 . . 128.711(15) yes
N6 Cd2 N4 2_646 . 98.86(12) yes
N6 Cd2 I3 2_646 . 107.34(9) yes
N4 Cd2 I3 . . 105.01(8) yes
N6 Cd2 I4 2_646 . 110.99(9) yes
N4 Cd2 I4 . . 100.80(8) yes
I3 Cd2 I4 . . 129.14(8) yes
C1 N1 C5 . . 117.1(3) ?
C1 N1 Cd1 . . 118.8(3) ?
C5 N1 Cd1 . . 123.7(3) ?
C7 N2 C13 . . 106.0(3) ?
C7 N2 C6 . . 127.6(3) ?
C13 N2 C6 . . 126.3(3) ?
C7 N3 C8 . . 105.0(3) ?
C7 N3 Cd1 . 4_575 130.1(3) ?
C8 N3 Cd1 . 4_575 124.6(3) ?
C18 N4 C14 . . 118.0(3) ?
C18 N4 Cd2 . . 123.1(3) ?
C14 N4 Cd2 . . 117.7(3) ?
C20 N5 C21 . . 106.6(3) ?
C20 N5 C19 . . 124.6(3) ?
C21 N5 C19 . . 128.3(3) ?
C20 N6 C26 . . 106.4(3) ?
C20 N6 Cd2 . 2_656 124.7(3) ?
C26 N6 Cd2 . 2_656 128.9(3) ?
N1 C1 C2 . . 123.6(4) ?
N1 C1 H1A . . 118.2 ?
C2 C1 H1A . . 118.2 ?
C1 C2 C3 . . 119.5(4) ?
C1 C2 H2A . . 120.3 ?
C3 C2 H2A . . 120.3 ?
C2 C3 C4 . . 117.3(4) ?
C2 C3 C6 . . 124.3(4) ?
C4 C3 C6 . . 118.4(4) ?
C5 C4 C3 . . 119.3(4) ?
C5 C4 H4A . . 120.4 ?
C3 C4 H4A . . 120.4 ?
N1 C5 C4 . . 123.1(4) ?
N1 C5 H5A . . 118.4 ?
C4 C5 H5A . . 118.4 ?
N2 C6 C3 . . 115.0(3) ?
N2 C6 H6A . . 108.5 ?
C3 C6 H6A . . 108.5 ?
N2 C6 H6B . . 108.5 ?
C3 C6 H6B . . 108.5 ?
H6A C6 H6B . . 107.5 ?
N3 C7 N2 . . 114.2(3) ?
N3 C7 H7A . . 122.9 ?
N2 C7 H7A . . 122.9 ?
N3 C8 C9 . . 130.7(4) ?
N3 C8 C13 . . 109.8(4) ?
C9 C8 C13 . . 119.5(4) ?
C12 C13 C8 . . 123.0(4) ?
C12 C13 N2 . . 132.1(4) ?
C8 C13 N2 . . 105.0(3) ?
C11 C12 C13 . . 116.0(4) ?
C11 C12 H12A . . 122.0 ?
C13 C12 H12A . . 122.0 ?
C12 C11 C10 . . 121.7(4) ?
C12 C11 H11A . . 119.2 ?
C10 C11 H11A . . 119.2 ?
C9 C10 C11 . . 122.3(4) ?
C9 C10 H10A . . 118.9 ?
C11 C10 H10A . . 118.9 ?
C10 C9 C8 . . 117.5(4) ?
C10 C9 H9A . . 121.3 ?
C8 C9 H9A . . 121.3 ?
N4 C14 C15 . . 122.5(4) ?
N4 C14 H14A . . 118.7 ?
C15 C14 H14A . . 118.7 ?
C14 C15 C16 . . 119.7(4) ?
C14 C15 H15A . . 120.1 ?
C16 C15 H15A . . 120.1 ?
C15 C16 C17 . . 117.7(4) ?
C15 C16 C19 . . 121.4(4) ?
C17 C16 C19 . . 120.9(3) ?
C18 C17 C16 . . 119.3(4) ?
C18 C17 H17A . . 120.4 ?
C16 C17 H17A . . 120.4 ?
N4 C18 C17 . . 122.8(4) ?
N4 C18 H18A . . 118.6 ?
C17 C18 H18A . . 118.6 ?
N5 C19 C16 . . 110.2(3) ?
N5 C19 H19A . . 109.6 ?
C16 C19 H19A . . 109.6 ?
N5 C19 H19B . . 109.6 ?
C16 C19 H19B . . 109.6 ?
H19A C19 H19B . . 108.1 ?
N6 C20 N5 . . 112.5(4) ?
N6 C20 H20A . . 123.7 ?
N5 C20 H20A . . 123.7 ?
C26 C21 C22 . . 122.0(4) ?
C26 C21 N5 . . 105.6(3) ?
C22 C21 N5 . . 132.4(4) ?
C23 C22 C21 . . 116.8(4) ?
C23 C22 H22A . . 121.6 ?
C21 C22 H22A . . 121.6 ?
C22 C23 C24 . . 121.0(4) ?
C22 C23 H23A . . 119.5 ?
C24 C23 H23A . . 119.5 ?
C25 C24 C23 . . 122.3(4) ?
C25 C24 H24A . . 118.8 ?
C23 C24 H24A . . 118.8 ?
C24 C25 C26 . . 117.2(4) ?
C24 C25 H25A . . 121.4 ?
C26 C25 H25A . . 121.4 ?
C21 C26 C25 . . 120.5(4) ?
C21 C26 N6 . . 108.9(3) ?
C25 C26 N6 . . 130.6(4) ?
O1 C27 H27A . . 109.5 ?
O1 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
O1 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C27 O1 H1 . . 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
Cd1 N3 4_576 2.271(3) yes
Cd1 N1 . 2.278(3) yes
Cd1 I2 . 2.7051(6) yes
Cd1 I1 . 2.7264(10) yes
Cd2 N6 2_646 2.236(3) yes
Cd2 N4 . 2.315(3) yes
Cd2 I3 . 2.702(6) yes
Cd2 I4 . 2.7060(10) yes
N1 C1 . 1.334(5) ?
N1 C5 . 1.346(5) ?
N2 C7 . 1.359(5) ?
N2 C13 . 1.407(5) ?
N2 C6 . 1.453(5) ?
N3 C7 . 1.308(5) ?
N3 C8 . 1.394(5) ?
N3 Cd1 4_575 2.271(3) ?
N4 C18 . 1.333(5) ?
N4 C14 . 1.347(5) ?
N5 C20 . 1.366(5) ?
N5 C21 . 1.397(5) ?
N5 C19 . 1.465(5) ?
N6 C20 . 1.297(5) ?
N6 C26 . 1.401(5) ?
N6 Cd2 2_656 2.236(3) ?
C1 C2 . 1.369(5) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.382(5) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.402(5) ?
C3 C6 . 1.509(5) ?
C4 C5 . 1.367(5) ?
C4 H4A . 0.9300 ?
C5 H5A . 0.9300 ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 H7A . 0.9300 ?
C8 C9 . 1.394(5) ?
C8 C13 . 1.405(5) ?
C13 C12 . 1.395(5) ?
C12 C11 . 1.382(5) ?
C12 H12A . 0.9300 ?
C11 C10 . 1.388(5) ?
C11 H11A . 0.9300 ?
C10 C9 . 1.380(5) ?
C10 H10A . 0.9300 ?
C9 H9A . 0.9300 ?
C14 C15 . 1.372(5) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.379(5) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.398(5) ?
C16 C19 . 1.529(5) ?
C17 C18 . 1.373(5) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
C19 H19A . 0.9700 ?
C19 H19B . 0.9700 ?
C20 H20A . 0.9300 ?
C21 C26 . 1.386(5) ?
C21 C22 . 1.396(5) ?
C22 C23 . 1.383(6) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.391(6) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.370(5) ?
C24 H24A . 0.9300 ?
C25 C26 . 1.400(5) ?
C25 H25A . 0.9300 ?
C27 O1 . 1.412(5) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
O1 H1 . 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 I2 4_565 0.82 2.88 3.647(5) 155 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
N3 Cd1 N1 C1 4_576 92.6(3)
I2 Cd1 N1 C1 . -155.8(3)
I1 Cd1 N1 C1 . -15.2(3)
N3 Cd1 N1 C5 4_576 -94.8(3)
I2 Cd1 N1 C5 . 16.8(3)
I1 Cd1 N1 C5 . 157.4(3)
N6 Cd2 N4 C18 2_646 107.4(3)
I3 Cd2 N4 C18 . -141.9(3)
I4 Cd2 N4 C18 . -6.1(3)
N6 Cd2 N4 C14 2_646 -85.6(3)
I3 Cd2 N4 C14 . 25.1(3)
I4 Cd2 N4 C14 . 160.9(3)
C5 N1 C1 C2 . -1.2(6)
Cd1 N1 C1 C2 . 171.9(3)
N1 C1 C2 C3 . 3.5(6)
C1 C2 C3 C4 . -3.7(6)
C1 C2 C3 C6 . 173.8(4)
C2 C3 C4 C5 . 1.9(6)
C6 C3 C4 C5 . -175.7(4)
C1 N1 C5 C4 . -0.8(6)
Cd1 N1 C5 C4 . -173.4(3)
C3 C4 C5 N1 . 0.3(6)
C7 N2 C6 C3 . 121.7(4)
C13 N2 C6 C3 . -61.8(5)
C2 C3 C6 N2 . -0.4(6)
C4 C3 C6 N2 . 177.1(3)
C8 N3 C7 N2 . -0.3(4)
Cd1 N3 C7 N2 4_575 -174.1(2)
C13 N2 C7 N3 . 1.3(4)
C6 N2 C7 N3 . 178.3(3)
C7 N3 C8 C9 . 179.2(4)
Cd1 N3 C8 C9 4_575 -6.6(6)
C7 N3 C8 C13 . -0.9(4)
Cd1 N3 C8 C13 4_575 173.3(2)
N3 C8 C13 C12 . -178.0(3)
C9 C8 C13 C12 . 1.9(6)
N3 C8 C13 N2 . 1.6(4)
C9 C8 C13 N2 . -178.4(3)
C7 N2 C13 C12 . 177.9(4)
C6 N2 C13 C12 . 0.8(6)
C7 N2 C13 C8 . -1.7(4)
C6 N2 C13 C8 . -178.8(3)
C8 C13 C12 C11 . -1.2(6)
N2 C13 C12 C11 . 179.2(4)
C13 C12 C11 C10 . -0.8(6)
C12 C11 C10 C9 . 2.3(6)
C11 C10 C9 C8 . -1.6(6)
N3 C8 C9 C10 . 179.5(4)
C13 C8 C9 C10 . -0.4(6)
C18 N4 C14 C15 . 0.2(6)
Cd2 N4 C14 C15 . -167.5(3)
N4 C14 C15 C16 . 1.1(6)
C14 C15 C16 C17 . -2.3(6)
C14 C15 C16 C19 . 178.2(4)
C15 C16 C17 C18 . 2.1(6)
C19 C16 C17 C18 . -178.4(3)
C14 N4 C18 C17 . -0.4(6)
Cd2 N4 C18 C17 . 166.6(3)
C16 C17 C18 N4 . -0.8(6)
C20 N5 C19 C16 . 88.7(5)
C21 N5 C19 C16 . -83.1(4)
C15 C16 C19 N5 . 59.9(5)
C17 C16 C19 N5 . -119.7(4)
C26 N6 C20 N5 . 0.2(4)
Cd2 N6 C20 N5 2_656 179.3(2)
C21 N5 C20 N6 . -0.1(5)
C19 N5 C20 N6 . -173.4(3)
C20 N5 C21 C26 . 0.0(4)
C19 N5 C21 C26 . 172.9(3)
C20 N5 C21 C22 . -179.4(4)
C19 N5 C21 C22 . -6.5(7)
C26 C21 C22 C23 . -1.6(6)
N5 C21 C22 C23 . 177.7(4)
C21 C22 C23 C24 . 0.2(6)
C22 C23 C24 C25 . 1.5(7)
C23 C24 C25 C26 . -1.8(6)
C22 C21 C26 C25 . 1.3(6)
N5 C21 C26 C25 . -178.1(3)
C22 C21 C26 N6 . 179.6(4)
N5 C21 C26 N6 . 0.2(4)
C24 C25 C26 C21 . 0.4(6)
C24 C25 C26 N6 . -177.5(4)
C20 N6 C26 C21 . -0.2(4)
Cd2 N6 C26 C21 2_656 -179.2(3)
C20 N6 C26 C25 . 177.8(4)
Cd2 N6 C26 C25 2_656 -1.2(6)
