#------------------------------------------------------------------------------
#$Date: 2021-07-15 10:59:45 +0300 (Thu, 15 Jul 2021) $
#$Revision: 267549 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/41/1564159.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_1564159
loop_
_publ_author_name
'Cho, Minji'
'Shin, Hye Jin'
'Kusumahastuti, Dewi K.A.'
'Yeo, Hyeonuk'
'Min, Kil Sik'
_publ_section_title
;
 Monomeric and tetrameric mercury(II) complexes with iodo and N2O2/N3O
 ligands: Structure and blue luminescence
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119789
_journal_paper_doi               10.1016/j.ica.2020.119789
_journal_volume                  511
_journal_year                    2020
_chemical_formula_sum            'C28 H34 Hg4 I8 N6 O2'
_chemical_formula_weight         2304.17
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                115.56(3)
_cell_angle_beta                 98.51(3)
_cell_angle_gamma                102.63(3)
_cell_formula_units_Z            2
_cell_length_a                   9.797(2)
_cell_length_b                   16.400(3)
_cell_length_c                   16.660(3)
_cell_measurement_reflns_used    68571
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.61
_cell_measurement_theta_min      0.36
_cell_volume                     2265.3(12)
_computing_cell_refinement       'HKL3000sm v714'
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        'HKL3000sm v714'
_computing_molecular_graphics    ORTEP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS 2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.743
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.620
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.743
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38481
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        21.839
_diffrn_reflns_theta_max         33.425
_diffrn_reflns_theta_min         1.229
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    13.392
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.394
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    3.378
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         7.329
_refine_diff_density_min         -6.651
_refine_diff_density_rms         0.502
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         19774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13984
_reflns_number_total             19774
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-511-119789.cif
_cod_data_source_block           2
_cod_original_cell_volume        2265.4(10)
_cod_database_code               1564159
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.83978(3) 0.89854(2) 0.68078(2) 0.01970(5) Uani 1 1 d . . . . .
Hg2 Hg 0.62508(3) 1.06484(2) 0.74986(2) 0.02824(7) Uani 1 1 d . . . . .
I1 I 0.92562(5) 1.11207(3) 0.78996(3) 0.02329(9) Uani 1 1 d . . . . .
I2 I 0.54577(5) 0.84804(3) 0.61253(3) 0.02089(8) Uani 1 1 d . . . . .
I3 I 0.55655(5) 1.04991(3) 0.89723(3) 0.02202(9) Uani 1 1 d . . . . .
I4 I 0.50701(6) 1.12662(4) 0.64277(4) 0.03223(12) Uani 1 1 d . . . . .
N1 N 0.8724(6) 0.8827(4) 0.8136(4) 0.0186(10) Uani 1 1 d . . . . .
N2 N 1.0907(7) 0.8894(4) 0.7214(4) 0.0212(11) Uani 1 1 d . . . . .
N3 N 0.9540(6) 0.9039(4) 0.5691(4) 0.0168(9) Uani 1 1 d . . . . .
O1 O 0.8469(6) 0.7197(4) 0.5938(4) 0.0255(10) Uani 1 1 d . . . . .
H1 H 0.793897 0.699514 0.540335 0.038 Uiso 1 1 calc R U . . .
C1 C 0.7634(9) 0.8528(6) 0.8438(5) 0.0261(14) Uani 1 1 d . . . . .
H1 H 0.666986 0.842339 0.812306 0.031 Uiso 1 1 calc R U . . .
C2 C 0.7832(9) 0.8363(6) 0.9179(5) 0.0267(14) Uani 1 1 d . . . . .
H2 H 0.702858 0.815866 0.937923 0.032 Uiso 1 1 calc R U . . .
C3 C 0.9244(9) 0.8505(6) 0.9629(5) 0.0296(16) Uani 1 1 d . . . . .
H3 H 0.941720 0.838633 1.013918 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0400(9) 0.8819(6) 0.9332(5) 0.0273(14) Uani 1 1 d . . . . .
H4 H 1.137212 0.892078 0.963240 0.033 Uiso 1 1 calc R U . . .
C5 C 1.0094(8) 0.8980(5) 0.8576(5) 0.0202(12) Uani 1 1 d . . . . .
C6 C 1.1334(8) 0.9360(5) 0.8238(5) 0.0238(13) Uani 1 1 d . . . . .
H6A H 1.156119 1.005765 0.849579 0.029 Uiso 1 1 calc R U . . .
H6B H 1.221778 0.923172 0.845739 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0974(9) 0.7904(5) 0.6832(6) 0.0257(14) Uani 1 1 d . . . . .
H7A H 1.078562 0.766806 0.727353 0.031 Uiso 1 1 calc R U . . .
H7B H 1.197165 0.791626 0.678100 0.031 Uiso 1 1 calc R U . . .
C8 C 0.9913(9) 0.7213(5) 0.5898(5) 0.0250(13) Uani 1 1 d . . . . .
H8A H 1.015052 0.740454 0.543475 0.030 Uiso 1 1 calc R U . . .
H8B H 0.999180 0.656737 0.570429 0.030 Uiso 1 1 calc R U . . .
C9 C 1.1764(8) 0.9444(5) 0.6861(5) 0.0239(13) Uani 1 1 d . . . . .
H9A H 1.272028 0.933566 0.687546 0.029 Uiso 1 1 calc R U . . .
H9B H 1.193720 1.013187 0.726275 0.029 Uiso 1 1 calc R U . . .
C10 C 1.0986(8) 0.9160(4) 0.5883(5) 0.0191(11) Uani 1 1 d . . . . .
C11 C 1.1727(8) 0.9057(5) 0.5206(5) 0.0227(13) Uani 1 1 d . . . . .
H11 H 1.274076 0.914275 0.534486 0.027 Uiso 1 1 calc R U . . .
C12 C 1.0958(9) 0.8830(5) 0.4334(5) 0.0245(13) Uani 1 1 d . . . . .
H12 H 1.143935 0.875473 0.386377 0.029 Uiso 1 1 calc R U . . .
C13 C 0.9472(8) 0.8710(5) 0.4146(5) 0.0228(13) Uani 1 1 d . . . . .
H13 H 0.892592 0.855516 0.354995 0.027 Uiso 1 1 calc R U . . .
C14 C 0.8814(8) 0.8823(5) 0.4847(4) 0.0195(11) Uani 1 1 d . . . . .
H14A H 0.780221 0.874286 0.472222 0.023 Uiso 1 1 calc R U . . .
Hg3 Hg 0.59521(3) 1.25916(2) 0.97297(2) 0.02830(6) Uani 1 1 d . . . . .
Hg4 Hg 0.64375(3) 1.44939(2) 1.30261(2) 0.02058(6) Uani 1 1 d . . . . .
I5 I 0.83017(6) 1.36545(4) 0.95729(4) 0.03259(11) Uani 1 1 d . . . . .
I6 I 0.32307(6) 1.25209(4) 0.90548(4) 0.02810(10) Uani 1 1 d . . . . .
I7 I 0.65460(5) 1.27627(3) 1.15542(3) 0.02216(9) Uani 1 1 d . . . . .
I8 I 0.70006(6) 1.43906(4) 1.46094(3) 0.02637(10) Uani 1 1 d . . . . .
N4 N 0.8776(7) 1.5492(4) 1.3069(4) 0.0209(10) Uani 1 1 d . . . . .
N5 N 0.6017(7) 1.5431(4) 1.2243(4) 0.0200(10) Uani 1 1 d . . . . .
N6 N 0.3869(7) 1.4214(4) 1.2509(4) 0.0227(11) Uani 1 1 d . . . . .
O2 O 0.6016(6) 1.6220(4) 1.4251(4) 0.0252(10) Uani 1 1 d . . . . .
H2A H 0.557821 1.564507 1.407180 0.038 Uiso 1 1 calc R U . . .
C15 C 1.0038(9) 1.5742(5) 1.3665(5) 0.0267(14) Uani 1 1 d . . . . .
H15 H 1.008392 1.553587 1.411727 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1321(9) 1.6313(5) 1.3637(6) 0.0284(15) Uani 1 1 d . . . . .
H16 H 1.222505 1.649118 1.406830 0.034 Uiso 1 1 calc R U . . .
C17 C 1.1243(10) 1.6605(6) 1.2981(6) 0.0326(17) Uani 1 1 d . . . . .
H17 H 1.209729 1.697616 1.294243 0.039 Uiso 1 1 calc R U . . .
C18 C 0.9910(9) 1.6353(5) 1.2375(6) 0.0262(14) Uani 1 1 d . . . . .
H18 H 0.983771 1.655524 1.191964 0.031 Uiso 1 1 calc R U . . .
C19 C 0.8660(8) 1.5795(5) 1.2440(5) 0.0201(12) Uani 1 1 d . . . . .
C20 C 0.7191(9) 1.5473(5) 1.1784(5) 0.0230(13) Uani 1 1 d . . . . .
H20A H 0.716723 1.591762 1.153169 0.028 Uiso 1 1 calc R U . . .
H20B H 0.702396 1.483353 1.126053 0.028 Uiso 1 1 calc R U . . .
C21 C 0.6138(9) 1.6413(5) 1.2911(5) 0.0263(14) Uani 1 1 d . . . . .
H21A H 0.575674 1.671332 1.256385 0.032 Uiso 1 1 calc R U . . .
H21B H 0.718217 1.677714 1.322212 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5352(8) 1.6507(5) 1.3648(5) 0.0226(12) Uani 1 1 d . . . . .
H22A H 0.538079 1.717691 1.400525 0.027 Uiso 1 1 calc R U . . .
H22B H 0.432031 1.610492 1.335162 0.027 Uiso 1 1 calc R U . . .
C23 C 0.2882(9) 1.3882(5) 1.2847(5) 0.0243(13) Uani 1 1 d . . . . .
H23 H 0.318840 1.371748 1.330979 0.029 Uiso 1 1 calc R U . . .
C24 C 0.1417(10) 1.3763(6) 1.2556(6) 0.0296(15) Uani 1 1 d . . . . .
H24 H 0.073335 1.352099 1.281225 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0974(9) 1.4004(6) 1.1889(6) 0.0315(16) Uani 1 1 d . . . . .
H25 H -0.002561 1.391205 1.166107 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2016(9) 1.4385(6) 1.1552(6) 0.0268(14) Uani 1 1 d . . . . .
H26 H 0.174100 1.456852 1.109976 0.032 Uiso 1 1 calc R U . . .
C27 C 0.3457(8) 1.4490(5) 1.1887(5) 0.0215(12) Uani 1 1 d . . . . .
C28 C 0.4625(8) 1.4910(6) 1.1546(5) 0.0255(14) Uani 1 1 d . . . . .
H28A H 0.474566 1.438884 1.099832 0.031 Uiso 1 1 calc R U . . .
H28B H 0.430609 1.534373 1.134932 0.031 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 0.0020 0.0010 '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 0.0040 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.6660 1.4280 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -1.1740 7.4420 '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 N3 142.5(2) . .
N1 Hg1 N2 71.4(2) . .
N3 Hg1 N2 71.18(19) . .
N1 Hg1 I2 105.24(15) . .
N3 Hg1 I2 109.72(14) . .
N2 Hg1 I2 161.97(13) . .
N1 Hg1 I1 92.59(15) . .
N3 Hg1 I1 92.76(14) . .
N2 Hg1 I1 95.59(14) . .
I2 Hg1 I1 102.30(5) . .
I4 Hg2 I3 131.37(3) . .
I4 Hg2 I1 114.74(3) . .
I3 Hg2 I1 105.37(3) . .
I4 Hg2 I2 101.75(4) . .
I3 Hg2 I2 98.16(3) . .
I1 Hg2 I2 98.56(5) . .
Hg2 I1 Hg1 79.54(4) . .
Hg1 I2 Hg2 78.23(5) . .
Hg2 I3 Hg3 83.12(3) . .
C1 N1 C5 119.0(6) . .
C1 N1 Hg1 123.9(5) . .
C5 N1 Hg1 116.9(4) . .
C9 N2 C6 112.6(6) . .
C9 N2 C7 112.4(6) . .
C6 N2 C7 109.5(5) . .
C9 N2 Hg1 104.2(4) . .
C6 N2 Hg1 104.0(4) . .
C7 N2 Hg1 113.9(4) . .
C14 N3 C10 119.5(6) . .
C14 N3 Hg1 123.1(5) . .
C10 N3 Hg1 116.6(4) . .
C8 O1 H1 109.5 . .
N1 C1 C2 123.4(7) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 118.0(7) . .
C1 C2 H2 121.0 . .
C3 C2 H2 121.0 . .
C4 C3 C2 119.8(7) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 118.1(7) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 121.6(6) . .
N1 C5 C6 118.1(6) . .
C4 C5 C6 120.3(6) . .
N2 C6 C5 110.1(6) . .
N2 C6 H6A 109.6 . .
C5 C6 H6A 109.6 . .
N2 C6 H6B 109.6 . .
C5 C6 H6B 109.6 . .
H6A C6 H6B 108.2 . .
N2 C7 C8 114.4(6) . .
N2 C7 H7A 108.7 . .
C8 C7 H7A 108.7 . .
N2 C7 H7B 108.7 . .
C8 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
O1 C8 C7 110.3(6) . .
O1 C8 H8A 109.6 . .
C7 C8 H8A 109.6 . .
O1 C8 H8B 109.6 . .
C7 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
N2 C9 C10 110.9(6) . .
N2 C9 H9A 109.5 . .
C10 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
C10 C9 H9B 109.5 . .
H9A C9 H9B 108.0 . .
N3 C10 C11 121.0(6) . .
N3 C10 C9 117.2(6) . .
C11 C10 C9 121.7(6) . .
C12 C11 C10 118.8(7) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 119.7(7) . .
C11 C12 H12 120.2 . .
C13 C12 H12 120.2 . .
C14 C13 C12 118.4(6) . .
C14 C13 H13 120.8 . .
C12 C13 H13 120.8 . .
N3 C14 C13 122.7(7) . .
N3 C14 H14A 118.7 . .
C13 C14 H14A 118.7 . .
I5 Hg3 I6 122.22(3) . .
I5 Hg3 I7 109.56(4) . .
I6 Hg3 I7 114.63(3) . .
I5 Hg3 I3 117.01(3) . .
I6 Hg3 I3 100.46(4) . .
I7 Hg3 I3 87.54(4) . .
N6 Hg4 N5 70.0(2) . .
N6 Hg4 N4 139.0(2) . .
N5 Hg4 N4 69.1(2) . .
N6 Hg4 I8 108.94(15) . .
N5 Hg4 I8 149.01(14) . .
N4 Hg4 I8 104.68(14) . .
N6 Hg4 I7 96.98(15) . .
N5 Hg4 I7 103.02(14) . .
N4 Hg4 I7 94.38(15) . .
I8 Hg4 I7 107.77(3) . .
Hg4 I7 Hg3 116.07(3) . .
C15 N4 C19 121.3(6) . .
C15 N4 Hg4 124.7(5) . .
C19 N4 Hg4 114.0(5) . .
C28 N5 C21 113.9(6) . .
C28 N5 C20 109.3(6) . .
C21 N5 C20 108.4(5) . .
C28 N5 Hg4 107.9(4) . .
C21 N5 Hg4 111.5(4) . .
C20 N5 Hg4 105.4(4) . .
C23 N6 C27 119.0(7) . .
C23 N6 Hg4 124.4(5) . .
C27 N6 Hg4 116.4(5) . .
C22 O2 H2A 109.5 . .
N4 C15 C16 120.9(7) . .
N4 C15 H15 119.5 . .
C16 C15 H15 119.6 . .
C17 C16 C15 119.1(8) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 119.3(8) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C17 C18 C19 119.4(7) . .
C17 C18 H18 120.3 . .
C19 C18 H18 120.3 . .
N4 C19 C18 120.0(7) . .
N4 C19 C20 118.0(6) . .
C18 C19 C20 121.9(6) . .
N5 C20 C19 111.7(6) . .
N5 C20 H20A 109.3 . .
C19 C20 H20A 109.3 . .
N5 C20 H20B 109.3 . .
C19 C20 H20B 109.3 . .
H20A C20 H20B 107.9 . .
N5 C21 C22 115.7(6) . .
N5 C21 H21A 108.4 . .
C22 C21 H21A 108.4 . .
N5 C21 H21B 108.4 . .
C22 C21 H21B 108.4 . .
H21A C21 H21B 107.4 . .
O2 C22 C21 110.1(6) . .
O2 C22 H22A 109.6 . .
C21 C22 H22A 109.6 . .
O2 C22 H22B 109.6 . .
C21 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
N6 C23 C24 122.8(7) . .
N6 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C25 C24 C23 118.6(8) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
C24 C25 C26 118.9(8) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C27 C26 C25 118.9(7) . .
C27 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
N6 C27 C26 121.7(7) . .
N6 C27 C28 117.7(7) . .
C26 C27 C28 120.6(6) . .
N5 C28 C27 112.9(6) . .
N5 C28 H28A 109.0 . .
C27 C28 H28A 109.0 . .
N5 C28 H28B 109.0 . .
C27 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.322(5) .
Hg1 N3 2.332(5) .
Hg1 N2 2.506(6) .
Hg1 I2 2.7296(11) .
Hg1 I1 3.0070(14) .
Hg2 I4 2.6475(9) .
Hg2 I3 2.7337(8) .
Hg2 I1 2.7730(10) .
Hg2 I2 3.1189(16) .
I3 Hg3 3.0110(11) .
N1 C1 1.333(10) .
N1 C5 1.343(9) .
N2 C9 1.464(9) .
N2 C6 1.481(9) .
N2 C7 1.487(9) .
N3 C14 1.331(8) .
N3 C10 1.355(9) .
O1 C8 1.420(10) .
O1 H1 0.8400 .
C1 C2 1.368(10) .
C1 H1 0.9500 .
C2 C3 1.391(11) .
C2 H2 0.9500 .
C3 C4 1.387(11) .
C3 H3 0.9500 .
C4 C5 1.399(9) .
C4 H4 0.9500 .
C5 C6 1.535(10) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.506(11) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.508(10) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.399(10) .
C11 C12 1.379(10) .
C11 H11 0.9500 .
C12 C13 1.394(11) .
C12 H12 0.9500 .
C13 C14 1.379(10) .
C13 H13 0.9500 .
C14 H14A 0.9500 .
Hg3 I5 2.6875(11) .
Hg3 I6 2.6927(10) .
Hg3 I7 2.8854(9) .
Hg4 N6 2.407(7) .
Hg4 N5 2.466(6) .
Hg4 N4 2.479(6) .
Hg4 I8 2.6993(8) .
Hg4 I7 2.8789(13) .
N4 C15 1.321(10) .
N4 C19 1.340(9) .
N5 C28 1.450(10) .
N5 C21 1.476(9) .
N5 C20 1.478(9) .
N6 C23 1.322(9) .
N6 C27 1.343(9) .
O2 C22 1.414(9) .
O2 H2A 0.8400 .
C15 C16 1.413(11) .
C15 H15 0.9500 .
C16 C17 1.368(12) .
C16 H16 0.9500 .
C17 C18 1.382(12) .
C17 H17 0.9500 .
C18 C19 1.409(10) .
C18 H18 0.9500 .
C19 C20 1.499(11) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.514(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.387(12) .
C23 H23 0.9500 .
C24 C25 1.375(12) .
C24 H24 0.9500 .
C25 C26 1.393(12) .
C25 H25 0.9500 .
C26 C27 1.382(11) .
C26 H26 0.9500 .
C27 C28 1.513(10) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
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 N1 C1 C2 -0.2(11) . . . .
Hg1 N1 C1 C2 174.6(6) . . . .
N1 C1 C2 C3 -0.9(12) . . . .
C1 C2 C3 C4 1.1(12) . . . .
C2 C3 C4 C5 -0.2(12) . . . .
C1 N1 C5 C4 1.1(11) . . . .
Hg1 N1 C5 C4 -174.0(6) . . . .
C1 N1 C5 C6 -177.8(7) . . . .
Hg1 N1 C5 C6 7.1(8) . . . .
C3 C4 C5 N1 -0.9(12) . . . .
C3 C4 C5 C6 178.0(7) . . . .
C9 N2 C6 C5 158.9(6) . . . .
C7 N2 C6 C5 -75.3(7) . . . .
Hg1 N2 C6 C5 46.8(6) . . . .
N1 C5 C6 N2 -39.7(9) . . . .
C4 C5 C6 N2 141.3(7) . . . .
C9 N2 C7 C8 -83.8(8) . . . .
C6 N2 C7 C8 150.3(6) . . . .
Hg1 N2 C7 C8 34.4(7) . . . .
N2 C7 C8 O1 -56.7(8) . . . .
C6 N2 C9 C10 -159.5(6) . . . .
C7 N2 C9 C10 76.3(7) . . . .
Hg1 N2 C9 C10 -47.5(6) . . . .
C14 N3 C10 C11 -0.3(9) . . . .
Hg1 N3 C10 C11 170.2(5) . . . .
C14 N3 C10 C9 177.5(6) . . . .
Hg1 N3 C10 C9 -12.0(7) . . . .
N2 C9 C10 N3 43.4(8) . . . .
N2 C9 C10 C11 -138.8(6) . . . .
N3 C10 C11 C12 0.1(10) . . . .
C9 C10 C11 C12 -177.7(6) . . . .
C10 C11 C12 C13 0.2(10) . . . .
C11 C12 C13 C14 -0.2(10) . . . .
C10 N3 C14 C13 0.3(9) . . . .
Hg1 N3 C14 C13 -169.5(5) . . . .
C12 C13 C14 N3 -0.1(10) . . . .
C19 N4 C15 C16 -2.2(11) . . . .
Hg4 N4 C15 C16 179.9(5) . . . .
N4 C15 C16 C17 -0.1(11) . . . .
C15 C16 C17 C18 1.4(12) . . . .
C16 C17 C18 C19 -0.5(12) . . . .
C15 N4 C19 C18 3.1(10) . . . .
Hg4 N4 C19 C18 -178.7(5) . . . .
C15 N4 C19 C20 179.5(6) . . . .
Hg4 N4 C19 C20 -2.4(7) . . . .
C17 C18 C19 N4 -1.7(11) . . . .
C17 C18 C19 C20 -178.0(7) . . . .
C28 N5 C20 C19 -166.6(5) . . . .
C21 N5 C20 C19 68.7(7) . . . .
Hg4 N5 C20 C19 -50.9(6) . . . .
N4 C19 C20 N5 37.7(8) . . . .
C18 C19 C20 N5 -146.0(6) . . . .
C28 N5 C21 C22 76.3(8) . . . .
C20 N5 C21 C22 -161.7(6) . . . .
Hg4 N5 C21 C22 -46.1(8) . . . .
N5 C21 C22 O2 67.1(9) . . . .
C27 N6 C23 C24 3.1(11) . . . .
Hg4 N6 C23 C24 177.5(5) . . . .
N6 C23 C24 C25 -0.2(12) . . . .
C23 C24 C25 C26 -2.0(12) . . . .
C24 C25 C26 C27 1.3(12) . . . .
C23 N6 C27 C26 -3.8(10) . . . .
Hg4 N6 C27 C26 -178.7(6) . . . .
C23 N6 C27 C28 177.2(6) . . . .
Hg4 N6 C27 C28 2.4(8) . . . .
C25 C26 C27 N6 1.7(11) . . . .
C25 C26 C27 C28 -179.4(7) . . . .
C21 N5 C28 C27 -81.6(7) . . . .
C20 N5 C28 C27 157.0(6) . . . .
Hg4 N5 C28 C27 42.8(7) . . . .
N6 C27 C28 N5 -32.2(9) . . . .
C26 C27 C28 N5 148.9(7) . . . .
