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#$Date: 2022-06-23 11:47:29 +0300 (Thu, 23 Jun 2022) $
#$Revision: 276179 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/54/8105473.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_8105473
loop_
_publ_author_name
'Sun, Shu-Xiang'
'Lu, Zhi-Min'
'Zhang, Ke-Qing'
'Yao, Pei'
_publ_section_title
;
 Crystal structure of
 catena-poly[(μ2-1-((benzotriazol-1-yl)methyl)-1H-1,3-imdazole-κ2
 N:N′)-(1-((benzotriazol-1-yl)methyl)-1H-1,3-imdazole-κ1N)-(methanol-κ1
 O)mercury(II)] dinitrate, C21H22N12O7Hg
;
_journal_issue                   6
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              1385
_journal_page_last               1387
_journal_paper_doi               10.1515/ncrs-2020-0324
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C21 H22 Hg N10 O, 2(N O3)'
_chemical_formula_sum            'C21 H22 Hg N12 O7'
_chemical_formula_weight         755.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.51(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.655(3)
_cell_length_b                   8.7038(17)
_cell_length_c                   23.260(5)
_cell_measurement_reflns_used    7649
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7573
_cell_measurement_theta_min      1.9317
_cell_volume                     2698.8(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            12128
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         1.794
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2006)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       Platelike
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   0.8021
_exptl_transmission_factor_min   0.7568
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0366P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0875
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4128
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0324_suppl.cif
_cod_data_source_block           exp_I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8738 2021-04-28 16:35:53Z antanas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               8105473
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.544
_shelx_estimated_absorpt_t_max   0.723
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.250000 0.14791(4) 0.750000 0.04013(12) Uani 1 2 d S T P . .
Hg2 Hg 0.500000 1.000000 0.500000 0.04030(12) Uani 1 2 d S . P . .
N1 N 0.1078(3) 0.1370(6) 0.6947(2) 0.0405(13) Uani 1 1 d . . . . .
N2 N -0.0538(3) 0.1719(6) 0.6643(2) 0.0416(13) Uani 1 1 d . . . . .
N3 N -0.1740(4) 0.3766(6) 0.6462(2) 0.0426(13) Uani 1 1 d . . . . .
N4 N -0.2078(4) 0.4103(7) 0.5879(2) 0.0508(14) Uani 1 1 d . . . . .
N5 N -0.2137(4) 0.5599(7) 0.5820(2) 0.0521(15) Uani 1 1 d . . . . .
N6 N 0.4880(3) 0.7826(6) 0.5346(2) 0.0351(12) Uani 1 1 d . . . . .
N7 N 0.4333(3) 0.5563(6) 0.5515(2) 0.0318(11) Uani 1 1 d . . . . .
N8 N 0.3115(4) 0.4306(6) 0.5964(2) 0.0375(12) Uani 1 1 d . . . . .
N9 N 0.3464(4) 0.3571(6) 0.6480(2) 0.0460(14) Uani 1 1 d . . . . .
N10 N 0.2862(4) 0.3863(7) 0.6836(3) 0.0539(16) Uani 1 1 d . . . . .
N11 N 0.5874(4) 1.1421(7) 0.6476(3) 0.0431(13) Uani 1 1 d . . . . .
N12 N 0.7412(5) 0.9757(7) 0.4929(3) 0.0564(17) Uani 1 1 d . . . . .
O1 O 0.3260(4) 0.0021(7) 0.6701(2) 0.0788(18) Uani 1 1 d . . . . .
H1 H 0.337950 0.039661 0.639985 0.095 Uiso 1 1 d R U . . .
O2 O 0.5865(9) 1.0094(9) 0.6534(4) 0.176(4) Uani 1 1 d . . . . .
O3 O 0.6175(5) 1.2192(10) 0.6902(3) 0.132(3) Uani 1 1 d . . . . .
O4 O 0.5651(5) 1.1938(8) 0.5997(3) 0.112(3) Uani 1 1 d . . . . .
O5 O 0.6732(4) 0.9313(7) 0.4511(2) 0.0769(17) Uani 1 1 d . . . . .
O6 O 0.7156(4) 1.0127(6) 0.5389(2) 0.0722(16) Uani 1 1 d . . . . .
O7 O 0.8281(5) 0.9873(9) 0.4891(3) 0.123(3) Uani 1 1 d . . . . .
C1 C 0.0233(4) 0.1754(7) 0.7114(3) 0.0375(15) Uani 1 1 d . . . . .
H1A H 0.018523 0.200658 0.749522 0.045 Uiso 1 1 calc R U . . .
C2 C 0.0813(5) 0.1101(8) 0.6349(3) 0.0541(19) Uani 1 1 d . . . . .
H2A H 0.125545 0.081764 0.611491 0.065 Uiso 1 1 calc R U . . .
C3 C -0.0166(5) 0.1305(9) 0.6157(3) 0.059(2) Uani 1 1 d . . . . .
H3A H -0.053003 0.119210 0.577276 0.071 Uiso 1 1 calc R U . . .
C4 C -0.1579(4) 0.2177(7) 0.6634(3) 0.0460(17) Uani 1 1 d . . . . .
H4A H -0.203564 0.153275 0.635893 0.055 Uiso 1 1 calc R U . . .
H4B H -0.171778 0.203158 0.702205 0.055 Uiso 1 1 calc R U . . .
C5 C -0.1580(4) 0.5092(7) 0.6792(3) 0.0377(15) Uani 1 1 d . . . . .
C6 C -0.1211(5) 0.5375(8) 0.7395(3) 0.0518(18) Uani 1 1 d . . . . .
H6A H -0.101634 0.459759 0.767018 0.062 Uiso 1 1 calc R U . . .
C7 C -0.1164(5) 0.6905(9) 0.7539(3) 0.060(2) Uani 1 1 d . . . . .
H7A H -0.093430 0.717027 0.793203 0.072 Uiso 1 1 calc R U . . .
C8 C -0.1442(5) 0.8094(8) 0.7130(3) 0.0561(19) Uani 1 1 d . . . . .
H8A H -0.140314 0.910687 0.725951 0.067 Uiso 1 1 calc R U . . .
C9 C -0.1769(5) 0.7788(8) 0.6540(3) 0.0532(18) Uani 1 1 d . . . . .
H9A H -0.193301 0.857239 0.626474 0.064 Uiso 1 1 calc R U . . .
C10 C -0.1844(4) 0.6246(8) 0.6375(3) 0.0407(16) Uani 1 1 d . . . . .
C11 C 0.4129(4) 0.6843(7) 0.5196(2) 0.0338(14) Uani 1 1 d . . . . .
H11A H 0.354665 0.701770 0.491186 0.041 Uiso 1 1 calc R U . . .
C12 C 0.5596(4) 0.7129(7) 0.5784(3) 0.0391(15) Uani 1 1 d . . . . .
H12A H 0.620290 0.756122 0.597385 0.047 Uiso 1 1 calc R U . . .
C13 C 0.5260(4) 0.5715(8) 0.5886(3) 0.0442(16) Uani 1 1 d . . . . .
H13A H 0.558927 0.499120 0.615368 0.053 Uiso 1 1 calc R U . . .
C14 C 0.3665(4) 0.4223(7) 0.5499(3) 0.0363(14) Uani 1 1 d . . . . .
H14A H 0.319546 0.418655 0.512057 0.044 Uiso 1 1 calc R U . . .
H14B H 0.406039 0.328815 0.554161 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2263(5) 0.5134(7) 0.5987(3) 0.0417(16) Uani 1 1 d . . . . .
C16 C 0.1643(5) 0.6106(9) 0.5594(4) 0.066(2) Uani 1 1 d . . . . .
H16A H 0.174773 0.628292 0.521710 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0863(6) 0.6798(10) 0.5789(4) 0.090(3) Uani 1 1 d . . . . .
H17A H 0.043226 0.746598 0.554358 0.108 Uiso 1 1 calc R U . . .
C18 C 0.0721(6) 0.6488(11) 0.6363(5) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.018504 0.695660 0.648129 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1327(6) 0.5539(10) 0.6752(4) 0.072(3) Uani 1 1 d . . . . .
H19A H 0.122048 0.536118 0.712770 0.086 Uiso 1 1 calc R U . . .
C20 C 0.2126(5) 0.4843(7) 0.6552(3) 0.0472(18) Uani 1 1 d . . . . .
C21 C 0.3567(8) -0.1480(11) 0.6761(5) 0.111(4) Uani 1 1 d . . . . .
H21A H 0.381793 -0.178296 0.642327 0.166 Uiso 1 1 calc R U . . .
H21B H 0.408906 -0.158580 0.710940 0.166 Uiso 1 1 calc R U . . .
H21C H 0.301042 -0.212203 0.679380 0.166 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Hg1 N1 174.8(3) 2_556 .
N1 Hg1 O1 89.99(19) 2_556 2_556
N1 Hg1 O1 87.51(19) . 2_556
N1 Hg1 O1 87.51(19) 2_556 .
N1 Hg1 O1 89.99(19) . .
O1 Hg1 O1 122.6(3) 2_556 .
N1 Hg1 N10 86.80(19) 2_556 2_556
N1 Hg1 N10 97.24(19) . 2_556
O1 Hg1 N10 79.51(17) 2_556 2_556
O1 Hg1 N10 157.17(18) . 2_556
N1 Hg1 N10 97.24(19) 2_556 .
N1 Hg1 N10 86.79(19) . .
O1 Hg1 N10 157.16(18) 2_556 .
O1 Hg1 N10 79.51(17) . .
N10 Hg1 N10 79.3(2) 2_556 .
N6 Hg2 N6 180.0 . 3_676
C1 N1 C2 106.3(5) . .
C1 N1 Hg1 123.8(4) . .
C2 N1 Hg1 129.4(4) . .
C1 N2 C3 108.1(5) . .
C1 N2 C4 126.1(6) . .
C3 N2 C4 125.7(6) . .
N4 N3 C5 110.6(5) . .
N4 N3 C4 118.6(5) . .
C5 N3 C4 130.8(6) . .
N5 N4 N3 108.4(5) . .
N4 N5 C10 108.0(5) . .
C11 N6 C12 107.0(5) . .
C11 N6 Hg2 127.5(4) . .
C12 N6 Hg2 125.4(4) . .
C11 N7 C13 108.8(5) . .
C11 N7 C14 126.3(5) . .
C13 N7 C14 124.9(5) . .
N9 N8 C15 110.6(5) . .
N9 N8 C14 120.0(5) . .
C15 N8 C14 129.3(5) . .
N10 N9 N8 108.7(5) . .
N9 N10 C20 108.0(6) . .
N9 N10 Hg1 115.5(4) . .
C20 N10 Hg1 123.2(4) . .
O2 N11 O4 118.9(8) . .
O2 N11 O3 118.2(9) . .
O4 N11 O3 122.8(8) . .
O7 N12 O6 120.3(7) . .
O7 N12 O5 122.9(7) . .
O6 N12 O5 116.8(7) . .
C21 O1 Hg1 122.9(6) . .
C21 O1 H1 110.8 . .
Hg1 O1 H1 126.2 . .
N1 C1 N2 109.3(6) . .
N1 C1 H1A 125.3 . .
N2 C1 H1A 125.3 . .
C3 C2 N1 109.9(6) . .
C3 C2 H2A 125.0 . .
N1 C2 H2A 125.0 . .
C2 C3 N2 106.4(6) . .
C2 C3 H3A 126.8 . .
N2 C3 H3A 126.8 . .
N3 C4 N2 110.6(5) . .
N3 C4 H4A 109.5 . .
N2 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
N2 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N3 C5 C10 103.3(6) . .
N3 C5 C6 133.0(6) . .
C10 C5 C6 123.6(6) . .
C7 C6 C5 113.6(6) . .
C7 C6 H6A 123.2 . .
C5 C6 H6A 123.2 . .
C6 C7 C8 124.1(7) . .
C6 C7 H7A 118.0 . .
C8 C7 H7A 118.0 . .
C9 C8 C7 121.1(7) . .
C9 C8 H8A 119.4 . .
C7 C8 H8A 119.4 . .
C8 C9 C10 116.8(7) . .
C8 C9 H9A 121.6 . .
C10 C9 H9A 121.6 . .
N5 C10 C5 109.7(6) . .
N5 C10 C9 129.7(6) . .
C5 C10 C9 120.7(6) . .
N6 C11 N7 109.7(5) . .
N6 C11 H11A 125.1 . .
N7 C11 H11A 125.1 . .
C13 C12 N6 108.3(5) . .
C13 C12 H12A 125.8 . .
N6 C12 H12A 125.8 . .
C12 C13 N7 106.2(5) . .
C12 C13 H13A 126.9 . .
N7 C13 H13A 126.9 . .
N8 C14 N7 111.0(5) . .
N8 C14 H14A 109.4 . .
N7 C14 H14A 109.4 . .
N8 C14 H14B 109.4 . .
N7 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
N8 C15 C20 103.2(6) . .
N8 C15 C16 133.7(6) . .
C20 C15 C16 123.1(6) . .
C17 C16 C15 116.8(7) . .
C17 C16 H16A 121.6 . .
C15 C16 H16A 121.6 . .
C16 C17 C18 120.0(8) . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C19 C18 C17 123.6(8) . .
C19 C18 H18A 118.2 . .
C17 C18 H18A 118.2 . .
C18 C19 C20 116.3(8) . .
C18 C19 H19A 121.8 . .
C20 C19 H19A 121.8 . .
N10 C20 C15 109.5(6) . .
N10 C20 C19 130.2(7) . .
C15 C20 C19 120.3(7) . .
O1 C21 H21A 109.5 . .
O1 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O1 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N1 2.086(5) 2_556 y
Hg1 N1 2.086(5) . y
Hg1 O1 2.642(5) 2_556 y
Hg1 O1 2.642(5) . y
Hg1 N10 2.695(6) 2_556 y
Hg1 N10 2.695(6) . y
Hg2 N6 2.076(5) . y
Hg2 N6 2.076(5) 3_676 y
N1 C1 1.337(7) . ?
N1 C2 1.380(8) . ?
N2 C1 1.344(7) . ?
N2 C3 1.383(8) . ?
N2 C4 1.472(7) . ?
N3 N4 1.367(7) . ?
N3 C5 1.377(8) . ?
N3 C4 1.443(7) . ?
N4 N5 1.310(8) . ?
N5 C10 1.384(8) . ?
N6 C11 1.323(7) . ?
N6 C12 1.389(7) . ?
N7 C11 1.334(7) . ?
N7 C13 1.375(7) . ?
N7 C14 1.476(7) . ?
N8 N9 1.352(7) . ?
N8 C15 1.379(8) . ?
N8 C14 1.447(7) . ?
N9 N10 1.312(7) . ?
N10 C20 1.373(8) . ?
N11 O2 1.163(7) . ?
N11 O4 1.177(7) . ?
N11 O3 1.194(7) . ?
N12 O7 1.213(7) . ?
N12 O6 1.239(7) . ?
N12 O5 1.251(7) . ?
O1 C21 1.370(9) . ?
O1 H1 0.8199 . ?
C1 H1A 0.9300 . ?
C2 C3 1.326(9) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.389(8) . ?
C5 C6 1.404(8) . ?
C6 C7 1.371(9) . ?
C6 H6A 0.9300 . ?
C7 C8 1.401(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.372(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.394(9) . ?
C9 H9A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 C13 1.353(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.391(9) . ?
C15 C16 1.391(9) . ?
C16 C17 1.383(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.416(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.364(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.412(9) . ?
C19 H19A 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O5 0.82 2.11 2.880(8) 157.2 3_666 yes
C14 H14B O5 0.97 2.50 3.124(8) 121.9 3_666 yes
C1 H1A O3 0.93 2.56 3.315(9) 138.2 2_546 yes
C6 H6A O3 0.93 2.35 3.212(10) 154.4 2_546 yes
C3 H3A O7 0.93 2.59 3.466(10) 157.0 1_445 yes
C4 H4A O6 0.97 2.59 3.520(9) 159.8 1_445 yes
C4 H4B O3 0.97 2.83 3.260(9) 107.5 1_445 yes
C9 H9A O6 0.93 2.54 3.430(9) 161.5 1_455 yes
C11 H11A N4 0.93 2.60 3.426(8) 148.4 3_566 yes
C14 H14A N5 0.97 2.35 3.319(8) 172.8 3_566 yes
C14 H14B O4 0.97 2.50 3.361(9) 148.6 1_545 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N3 N4 N5 0.3(7) . . . .
C4 N3 N4 N5 -177.8(5) . . . .
N3 N4 N5 C10 -0.7(6) . . . .
C15 N8 N9 N10 1.1(7) . . . .
C14 N8 N9 N10 177.6(5) . . . .
N8 N9 N10 C20 -1.8(7) . . . .
N8 N9 N10 Hg1 140.7(4) . . . .
C2 N1 C1 N2 0.5(7) . . . .
Hg1 N1 C1 N2 173.3(4) . . . .
C3 N2 C1 N1 -0.4(7) . . . .
C4 N2 C1 N1 -175.3(5) . . . .
C1 N1 C2 C3 -0.4(8) . . . .
Hg1 N1 C2 C3 -172.7(5) . . . .
N1 C2 C3 N2 0.2(8) . . . .
C1 N2 C3 C2 0.1(8) . . . .
C4 N2 C3 C2 175.0(6) . . . .
N4 N3 C4 N2 91.5(6) . . . .
C5 N3 C4 N2 -86.2(8) . . . .
C1 N2 C4 N3 93.1(7) . . . .
C3 N2 C4 N3 -80.9(8) . . . .
N4 N3 C5 C10 0.1(7) . . . .
C4 N3 C5 C10 178.0(6) . . . .
N4 N3 C5 C6 -177.5(6) . . . .
C4 N3 C5 C6 0.3(11) . . . .
N3 C5 C6 C7 179.3(7) . . . .
C10 C5 C6 C7 2.0(10) . . . .
C5 C6 C7 C8 -0.8(11) . . . .
C6 C7 C8 C9 -1.3(12) . . . .
C7 C8 C9 C10 2.2(10) . . . .
N4 N5 C10 C5 0.8(7) . . . .
N4 N5 C10 C9 179.2(6) . . . .
N3 C5 C10 N5 -0.5(7) . . . .
C6 C5 C10 N5 177.4(6) . . . .
N3 C5 C10 C9 -179.1(5) . . . .
C6 C5 C10 C9 -1.2(10) . . . .
C8 C9 C10 N5 -179.3(6) . . . .
C8 C9 C10 C5 -1.0(9) . . . .
C12 N6 C11 N7 -0.1(6) . . . .
Hg2 N6 C11 N7 179.6(3) . . . .
C13 N7 C11 N6 -0.4(6) . . . .
C14 N7 C11 N6 177.1(5) . . . .
C11 N6 C12 C13 0.6(7) . . . .
Hg2 N6 C12 C13 -179.1(4) . . . .
N6 C12 C13 N7 -0.8(7) . . . .
C11 N7 C13 C12 0.7(7) . . . .
C14 N7 C13 C12 -176.8(5) . . . .
N9 N8 C14 N7 -95.3(6) . . . .
C15 N8 C14 N7 80.5(8) . . . .
C11 N7 C14 N8 -96.3(6) . . . .
C13 N7 C14 N8 80.7(7) . . . .
N9 N8 C15 C20 0.0(7) . . . .
C14 N8 C15 C20 -176.1(6) . . . .
N9 N8 C15 C16 177.6(8) . . . .
C14 N8 C15 C16 1.5(12) . . . .
N8 C15 C16 C17 -177.1(8) . . . .
C20 C15 C16 C17 0.1(12) . . . .
C15 C16 C17 C18 -0.7(14) . . . .
C16 C17 C18 C19 0.9(16) . . . .
C17 C18 C19 C20 -0.5(15) . . . .
N9 N10 C20 C15 1.8(8) . . . .
Hg1 N10 C20 C15 -137.1(5) . . . .
N9 N10 C20 C19 -177.4(7) . . . .
Hg1 N10 C20 C19 43.7(10) . . . .
N8 C15 C20 N10 -1.1(8) . . . .
C16 C15 C20 N10 -179.0(7) . . . .
N8 C15 C20 C19 178.2(6) . . . .
C16 C15 C20 C19 0.3(11) . . . .
C18 C19 C20 N10 179.1(8) . . . .
C18 C19 C20 C15 -0.1(12) . . . .
