#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/85/2018504.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_2018504
loop_
_publ_author_name
'Li, Yan-an'
'Liu, Qi-Kui'
'Ma, Jian-Ping'
'Dong, Yu-Bin'
_publ_section_title
;
 3,5-Bis{4-[(benzimidazol-1-yl)methyl]phenyl}-4H-1,2,4-triazol-4-amine
 and its one-dimensional polymeric complex with HgCl₂
;
_journal_coeditor_code           OV3013
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m152
_journal_page_last               m155
_journal_paper_doi               10.1107/S0108270112019233
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Hg Cl2 (C30 H24 N8)] , 0.5C H2 Cl2'
_chemical_formula_moiety         'C30 H24 Cl2 Hg N8, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C30.5 H25 Cl3 Hg N8'
_chemical_formula_weight         810.53
_chemical_name_systematic
;
catena-poly[[[dichloridomercury(II)]-μ-3,5-bis{4-[(benzimidazol-1-
yl)methyl]phenyl}-4H-1,2,4-triazol-4-amine] dichloromethane 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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.586(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.627(3)
_cell_length_b                   10.6199(18)
_cell_length_c                   20.082(3)
_cell_measurement_reflns_used    5424
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.932
_cell_measurement_theta_min      2.204
_cell_volume                     3249.8(9)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0526
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16724
_diffrn_reflns_theta_full        25.60
_diffrn_reflns_theta_max         25.60
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.2803
_exptl_absorpt_correction_T_min  0.2388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.223
_refine_diff_density_min         -0.636
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0500P)²+0.9206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                4599
_reflns_number_total             6097
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ov3013.cif
_cod_data_source_block           II
_cod_original_cell_volume        3249.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30.5 H25 Cl3 Hg1 N8'
_cod_database_code               2018504
_cod_database_fobs_code          2018504
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_symmetry_multiplicity
C C1 0.2929(4) 0.1686(6) 0.7716(3) 0.0679(17) Uani d . 1 1
H H1 0.2704 0.1287 0.8017 0.081 Uiso calc R 1 1
C C2 0.3518(4) 0.2680(5) 0.7960(3) 0.0473(13) Uani d . 1 1
C C3 0.3825(3) 0.3279(6) 0.7500(3) 0.0495(13) Uani d . 1 1
C C4 0.3583(4) 0.2890(6) 0.6783(3) 0.0646(17) Uani d . 1 1
H H4 0.3803 0.3284 0.6478 0.078 Uiso calc R 1 1
C C5 0.3018(5) 0.1923(7) 0.6551(4) 0.082(2) Uani d . 1 1
H H5 0.2839 0.1649 0.6073 0.098 Uiso calc R 1 1
C C6 0.2694(5) 0.1321(7) 0.7008(4) 0.083(2) Uani d . 1 1
H H6 0.2307 0.0652 0.6827 0.099 Uiso calc R 1 1
C C7 0.4375(4) 0.4134(5) 0.8577(3) 0.0505(13) Uani d . 1 1
H H7 0.4696 0.4671 0.8956 0.061 Uiso calc R 1 1
C C8 0.4972(4) 0.4987(6) 0.7699(3) 0.0666(17) Uani d . 1 1
H H8A 0.5362 0.4447 0.7575 0.080 Uiso calc R 1 1
H H8B 0.5330 0.5495 0.8113 0.080 Uiso calc R 1 1
C C9 0.4485(3) 0.5848(6) 0.7062(3) 0.0544(15) Uani d . 1 1
C C10 0.3975(4) 0.6818(6) 0.7121(3) 0.0542(14) Uani d . 1 1
H H10 0.3889 0.6921 0.7548 0.065 Uiso calc R 1 1
C C11 0.3583(4) 0.7649(5) 0.6546(3) 0.0522(14) Uani d . 1 1
H H11 0.3237 0.8306 0.6590 0.063 Uiso calc R 1 1
C C12 0.3706(4) 0.7502(5) 0.5915(3) 0.0457(13) Uani d . 1 1
C C13 0.4207(4) 0.6519(6) 0.5858(3) 0.0579(15) Uani d . 1 1
H H13 0.4284 0.6410 0.5428 0.069 Uiso calc R 1 1
C C14 0.4596(4) 0.5695(6) 0.6417(3) 0.0594(15) Uani d . 1 1
H H14 0.4934 0.5034 0.6366 0.071 Uiso calc R 1 1
C C15 0.3380(3) 0.8477(5) 0.5345(3) 0.0455(12) Uani d . 1 1
C C16 0.2797(3) 0.9393(5) 0.4296(2) 0.0428(12) Uani d . 1 1
C C17 0.2339(3) 0.9643(5) 0.3522(2) 0.0439(12) Uani d . 1 1
C C18 0.1805(4) 1.0706(5) 0.3297(3) 0.0582(15) Uani d . 1 1
H H18 0.1724 1.1222 0.3639 0.070 Uiso calc R 1 1
C C19 0.1394(4) 1.0992(5) 0.2559(3) 0.0605(15) Uani d . 1 1
H H19 0.1048 1.1711 0.2410 0.073 Uiso calc R 1 1
C C20 0.1498(3) 1.0212(5) 0.2048(3) 0.0494(13) Uani d . 1 1
C C21 0.2011(4) 0.9170(5) 0.2269(3) 0.0596(15) Uani d . 1 1
H H21 0.2078 0.8644 0.1924 0.072 Uiso calc R 1 1
C C22 0.2446(4) 0.8873(5) 0.3013(3) 0.0528(14) Uani d . 1 1
H H22 0.2801 0.8163 0.3159 0.063 Uiso calc R 1 1
C C23 0.1038(5) 1.0571(6) 0.1257(3) 0.0731(19) Uani d . 1 1
H H23A 0.0433 1.0780 0.1156 0.088 Uiso calc R 1 1
H H23B 0.1315 1.1319 0.1168 0.088 Uiso calc R 1 1
C C24 0.1647(4) 0.9441(7) 0.0470(3) 0.0694(17) Uani d . 1 1
H H24 0.2110 0.9997 0.0557 0.083 Uiso calc R 1 1
C C25 0.0777(5) 0.7911(6) 0.0073(4) 0.0733(18) Uani d U 1 1
C C26 0.0486(4) 0.8590(6) 0.0517(3) 0.0634(17) Uani d . 1 1
C C27 -0.0272(5) 0.8288(9) 0.0619(4) 0.088(2) Uani d . 1 1
H H27 -0.0466 0.8767 0.0914 0.106 Uiso calc R 1 1
C C28 -0.0717(7) 0.7234(11) 0.0254(7) 0.119(4) Uani d . 1 1
H H28 -0.1226 0.6992 0.0307 0.143 Uiso calc R 1 1
C C29 -0.0438(7) 0.6535(9) -0.0182(6) 0.120(4) Uani d U 1 1
H H29 -0.0757 0.5831 -0.0419 0.144 Uiso calc R 1 1
C C30 0.0314(7) 0.6859(8) -0.0277(5) 0.102(3) Uani d U 1 1
H H30 0.0505 0.6376 -0.0572 0.122 Uiso calc R 1 1
C C31 0.0981(11) 0.9236(17) 0.7769(8) 0.145(10) Uani d PD 0.50 1
H H31A 0.1551 0.9285 0.8171 0.174 Uiso calc PR 0.50 1
H H31B 0.0610 0.8651 0.7888 0.174 Uiso calc PR 0.50 1
Cl Cl1 0.51584(11) 1.22810(16) 0.56785(9) 0.0722(4) Uani d . 1 1
Cl Cl2 0.26955(13) 1.38869(17) 0.45231(11) 0.0874(5) Uani d . 1 1
Cl Cl3 0.0483(6) 1.0747(10) 0.7525(6) 0.265(5) Uani d PD 0.50 1
Cl Cl4 0.1068(10) 0.8832(9) 0.6947(7) 0.358(9) Uani d PD 0.50 1
Hg Hg1 0.371973(15) 1.22327(2) 0.467698(11) 0.05320(11) Uani d . 1 1
N N1 0.3515(3) 0.9673(4) 0.5471(2) 0.0507(11) Uani d . 1 1
N N2 0.3141(3) 1.0265(4) 0.4796(2) 0.0504(11) Uani d . 1 1
N N3 0.2942(3) 0.8264(4) 0.4617(2) 0.0431(10) Uani d . 1 1
N N4 0.2625(3) 0.7124(4) 0.4262(2) 0.0561(13) Uani d . 1 1
H H4B 0.2237 0.6805 0.4419 0.084 Uiso d R 1 1
H H4A 0.3070 0.6590 0.4361 0.084 Uiso d R 1 1
N N5 0.4387(3) 0.4201(4) 0.7905(2) 0.0494(11) Uani d . 1 1
N N6 0.3877(3) 0.3256(4) 0.8638(2) 0.0452(10) Uani d . 1 1
N N7 0.1055(3) 0.9591(5) 0.0766(2) 0.0597(13) Uani d . 1 1
N N8 0.1522(4) 0.8465(6) 0.0057(3) 0.0791(16) Uani d . 1 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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
C6 C1 C2 . . 116.6(6) ?
C6 C1 H1 . . 121.7 ?
C2 C1 H1 . . 121.7 ?
C3 C2 N6 . . 108.9(5) ?
C3 C2 C1 . . 120.8(5) ?
N6 C2 C1 . . 130.3(5) ?
N5 C3 C2 . . 106.2(4) ?
N5 C3 C4 . . 132.0(5) ?
C2 C3 C4 . . 121.7(6) ?
C5 C4 C3 . . 117.2(6) ?
C5 C4 H4 . . 121.4 ?
C3 C4 H4 . . 121.4 ?
C4 C5 C6 . . 121.6(6) ?
C4 C5 H5 . . 119.2 ?
C6 C5 H5 . . 119.2 ?
C1 C6 C5 . . 122.0(7) ?
C1 C6 H6 . . 119.0 ?
C5 C6 H6 . . 119.0 ?
N6 C7 N5 . . 113.5(5) ?
N6 C7 H7 . . 123.3 ?
N5 C7 H7 . . 123.3 ?
N5 C8 C9 . . 113.0(4) ?
N5 C8 H8A . . 109.0 ?
C9 C8 H8A . . 109.0 ?
N5 C8 H8B . . 109.0 ?
C9 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C14 . . 119.1(5) ?
C10 C9 C8 . . 121.4(5) ?
C14 C9 C8 . . 119.4(6) ?
C9 C10 C11 . . 120.4(5) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.1(6) ?
C12 C11 H11 . . 120.0 ?
C10 C11 H11 . . 120.0 ?
C13 C12 C11 . . 119.1(5) ?
C13 C12 C15 . . 121.1(5) ?
C11 C12 C15 . . 119.5(5) ?
C14 C13 C12 . . 121.6(5) ?
C14 C13 H13 . . 119.2 ?
C12 C13 H13 . . 119.2 ?
C13 C14 C9 . . 119.7(6) ?
C13 C14 H14 . . 120.1 ?
C9 C14 H14 . . 120.1 ?
N1 C15 N3 . . 110.3(4) ?
N1 C15 C12 . . 123.7(5) ?
N3 C15 C12 . . 126.0(5) ?
N2 C16 N3 . . 108.9(4) ?
N2 C16 C17 . . 124.6(4) ?
N3 C16 C17 . . 126.5(4) ?
C22 C17 C18 . . 119.8(5) ?
C22 C17 C16 . . 121.1(5) ?
C18 C17 C16 . . 119.1(5) ?
C17 C18 C19 . . 119.9(5) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.3(5) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C21 C20 C19 . . 119.6(5) ?
C21 C20 C23 . . 122.4(5) ?
C19 C20 C23 . . 117.9(5) ?
C20 C21 C22 . . 121.1(5) ?
C20 C21 H21 . . 119.5 ?
C22 C21 H21 . . 119.5 ?
C17 C22 C21 . . 119.4(5) ?
C17 C22 H22 . . 120.3 ?
C21 C22 H22 . . 120.3 ?
N7 C23 C20 . . 113.4(5) ?
N7 C23 H23A . . 108.9 ?
C20 C23 H23A . . 108.9 ?
N7 C23 H23B . . 108.9 ?
C20 C23 H23B . . 108.9 ?
H23A C23 H23B . . 107.7 ?
N8 C24 N7 . . 114.8(7) ?
N8 C24 H24 . . 122.6 ?
N7 C24 H24 . . 122.6 ?
C26 C25 C30 . . 119.0(8) ?
C26 C25 N8 . . 110.0(6) ?
C30 C25 N8 . . 130.9(8) ?
N7 C26 C25 . . 105.8(6) ?
N7 C26 C27 . . 130.9(7) ?
C25 C26 C27 . . 123.2(8) ?
C28 C27 C26 . . 115.7(9) ?
C28 C27 H27 . . 122.2 ?
C26 C27 H27 . . 122.2 ?
C29 C28 C27 . . 122.3(10) ?
C29 C28 H28 . . 118.8 ?
C27 C28 H28 . . 118.8 ?
C28 C29 C30 . . 120.9(10) ?
C28 C29 H29 . . 119.6 ?
C30 C29 H29 . . 119.6 ?
C25 C30 C29 . . 118.8(9) ?
C25 C30 H30 . . 120.6 ?
C29 C30 H30 . . 120.6 ?
Cl4 C31 Cl3 . . 99.5(6) ?
Cl4 C31 H31A . . 111.9 ?
Cl3 C31 H31A . . 111.9 ?
Cl4 C31 H31B . . 111.9 ?
Cl3 C31 H31B . . 111.9 ?
H31A C31 H31B . . 109.6 ?
N6 Hg1 N2 4_575 . 95.32(15) y
N6 Hg1 Cl2 4_575 . 112.97(12) y
N2 Hg1 Cl2 . . 111.62(13) y
N6 Hg1 Cl1 4_575 . 109.17(12) y
N2 Hg1 Cl1 . . 103.99(11) y
Cl2 Hg1 Cl1 . . 120.51(7) y
C15 N1 N2 . . 106.1(4) ?
C16 N2 N1 . . 108.3(4) ?
C16 N2 Hg1 . . 128.2(3) ?
N1 N2 Hg1 . . 117.2(3) ?
C16 N3 C15 . . 106.5(4) ?
C16 N3 N4 . . 125.0(4) ?
C15 N3 N4 . . 128.3(4) ?
N3 N4 H4B . . 109.2 ?
N3 N4 H4A . . 109.1 ?
H4B N4 H4A . . 109.5 ?
C7 N5 C3 . . 105.9(4) ?
C7 N5 C8 . . 125.9(5) ?
C3 N5 C8 . . 127.8(5) ?
C7 N6 C2 . . 105.5(4) ?
C7 N6 Hg1 . 4_576 124.8(3) ?
C2 N6 Hg1 . 4_576 129.7(3) ?
C24 N7 C26 . . 105.4(6) ?
C24 N7 C23 . . 127.1(6) ?
C26 N7 C23 . . 127.5(6) ?
C24 N8 C25 . . 104.0(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
C1 C6 . 1.371(8) ?
C1 C2 . 1.390(8) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.376(8) ?
C2 N6 . 1.390(7) ?
C3 N5 . 1.373(7) ?
C3 C4 . 1.394(8) ?
C4 C5 . 1.344(10) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.390(10) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 N6 . 1.284(7) ?
C7 N5 . 1.360(6) ?
C7 H7 . 0.9300 ?
C8 N5 . 1.462(7) ?
C8 C9 . 1.517(7) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.369(8) ?
C9 C14 . 1.389(7) ?
C10 C11 . 1.391(8) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.371(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.368(8) ?
C12 C15 . 1.477(7) ?
C13 C14 . 1.364(7) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 N1 . 1.297(7) ?
C15 N3 . 1.367(6) ?
C16 N2 . 1.316(6) ?
C16 N3 . 1.337(6) ?
C16 C17 . 1.455(6) ?
C17 C22 . 1.374(7) ?
C17 C18 . 1.394(8) ?
C18 C19 . 1.396(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.382(7) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.359(8) ?
C20 C23 . 1.510(7) ?
C21 C22 . 1.411(7) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 N7 . 1.442(7) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 N8 . 1.292(9) ?
C24 N7 . 1.348(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.377(9) ?
C25 C30 . 1.379(11) ?
C25 N8 . 1.383(10) ?
C26 N7 . 1.376(8) ?
C26 C27 . 1.393(9) ?
C27 C28 . 1.380(13) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.363(14) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.382(13) ?
C29 H29 . 0.9300 ?
C30 H30 . 0.9300 ?
C31 Cl4 . 1.766(9) ?
C31 Cl3 . 1.782(9) ?
C31 H31A . 0.9700 ?
C31 H31B . 0.9700 ?
Cl1 Hg1 . 2.4331(17) y
Cl2 Hg1 . 2.3793(17) y
Hg1 N6 4_575 2.265(4) y
Hg1 N2 . 2.353(4) y
N1 N2 . 1.395(5) ?
N3 N4 . 1.397(6) ?
N4 H4B . 0.8900 ?
N4 H4A . 0.8900 ?
N6 Hg1 4_576 2.265(4) ?
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
N4 H4B N8 4_576 0.89 2.09 2.940(8) 160.2
N4 H4A Cl2 1_545 0.89 2.98 3.473(5) 116.5
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_4
_geom_torsion
C6 C1 C2 C3 . . 1.7(10)
C6 C1 C2 N6 . . -179.9(6)
N6 C2 C3 N5 . . 1.4(6)
C1 C2 C3 N5 . . -179.9(5)
N6 C2 C3 C4 . . 179.1(5)
C1 C2 C3 C4 . . -2.2(9)
N5 C3 C4 C5 . . 178.7(6)
C2 C3 C4 C5 . . 1.6(9)
C3 C4 C5 C6 . . -0.8(11)
C2 C1 C6 C5 . . -0.9(11)
C4 C5 C6 C1 . . 0.4(12)
N5 C8 C9 C10 . . 67.2(8)
N5 C8 C9 C14 . . -116.4(6)
C14 C9 C10 C11 . . -0.9(9)
C8 C9 C10 C11 . . 175.5(5)
C9 C10 C11 C12 . . 0.0(9)
C10 C11 C12 C13 . . 0.9(9)
C10 C11 C12 C15 . . -172.5(5)
C11 C12 C13 C14 . . -1.0(9)
C15 C12 C13 C14 . . 172.3(5)
C12 C13 C14 C9 . . 0.0(9)
C10 C9 C14 C13 . . 0.9(9)
C8 C9 C14 C13 . . -175.6(5)
C13 C12 C15 N1 . . -125.5(6)
C11 C12 C15 N1 . . 47.8(8)
C13 C12 C15 N3 . . 50.8(8)
C11 C12 C15 N3 . . -136.0(6)
N2 C16 C17 C22 . . 140.7(6)
N3 C16 C17 C22 . . -38.9(8)
N2 C16 C17 C18 . . -37.2(8)
N3 C16 C17 C18 . . 143.1(6)
C22 C17 C18 C19 . . -1.0(9)
C16 C17 C18 C19 . . 177.0(5)
C17 C18 C19 C20 . . 1.4(9)
C18 C19 C20 C21 . . -0.7(9)
C18 C19 C20 C23 . . -179.9(6)
C19 C20 C21 C22 . . -0.4(9)
C23 C20 C21 C22 . . 178.8(6)
C18 C17 C22 C21 . . -0.1(8)
C16 C17 C22 C21 . . -178.0(5)
C20 C21 C22 C17 . . 0.8(9)
C21 C20 C23 N7 . . 11.6(9)
C19 C20 C23 N7 . . -169.2(6)
C30 C25 C26 N7 . . -178.1(6)
N8 C25 C26 N7 . . 1.1(6)
C30 C25 C26 C27 . . -1.8(9)
N8 C25 C26 C27 . . 177.5(6)
N7 C26 C27 C28 . . 176.6(7)
C25 C26 C27 C28 . . 1.3(10)
C26 C27 C28 C29 . . -0.4(13)
C27 C28 C29 C30 . . 0.0(15)
C26 C25 C30 C29 . . 1.4(11)
N8 C25 C30 C29 . . -177.7(7)
C28 C29 C30 C25 . . -0.5(13)
N3 C15 N1 N2 . . 0.6(6)
C12 C15 N1 N2 . . 177.3(5)
N3 C16 N2 N1 . . -0.9(6)
C17 C16 N2 N1 . . 179.4(5)
N3 C16 N2 Hg1 . . 149.8(4)
C17 C16 N2 Hg1 . . -29.9(8)
C15 N1 N2 C16 . . 0.2(6)
C15 N1 N2 Hg1 . . -154.2(4)
N6 Hg1 N2 C16 4_575 . -17.7(5)
Cl2 Hg1 N2 C16 . . 99.6(5)
Cl1 Hg1 N2 C16 . . -128.9(4)
N6 Hg1 N2 N1 4_575 . 130.9(3)
Cl2 Hg1 N2 N1 . . -111.9(3)
Cl1 Hg1 N2 N1 . . 19.6(4)
N2 C16 N3 C15 . . 1.2(6)
C17 C16 N3 C15 . . -179.1(5)
N2 C16 N3 N4 . . 175.9(5)
C17 C16 N3 N4 . . -4.4(8)
N1 C15 N3 C16 . . -1.1(6)
C12 C15 N3 C16 . . -177.8(5)
N1 C15 N3 N4 . . -175.5(5)
C12 C15 N3 N4 . . 7.8(9)
N6 C7 N5 C3 . . 1.1(6)
N6 C7 N5 C8 . . -171.6(5)
C2 C3 N5 C7 . . -1.4(6)
C4 C3 N5 C7 . . -178.9(6)
C2 C3 N5 C8 . . 171.0(5)
C4 C3 N5 C8 . . -6.4(10)
C9 C8 N5 C7 . . -124.7(6)
C9 C8 N5 C3 . . 64.2(8)
N5 C7 N6 C2 . . -0.2(6)
N5 C7 N6 Hg1 . 4_576 177.1(3)
C3 C2 N6 C7 . . -0.7(6)
C1 C2 N6 C7 . . -179.3(6)
C3 C2 N6 Hg1 . 4_576 -177.9(4)
C1 C2 N6 Hg1 . 4_576 3.6(9)
N8 C24 N7 C26 . . 0.4(7)
N8 C24 N7 C23 . . 178.7(5)
C25 C26 N7 C24 . . -0.9(6)
C27 C26 N7 C24 . . -176.9(6)
C25 C26 N7 C23 . . -179.2(5)
C27 C26 N7 C23 . . 4.9(9)
C20 C23 N7 C24 . . -93.4(7)
C20 C23 N7 C26 . . 84.6(7)
N7 C24 N8 C25 . . 0.3(7)
C26 C25 N8 C24 . . -0.9(7)
C30 C25 N8 C24 . . 178.3(7)
