#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/24/2222452.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_2222452
loop_
_publ_author_name
'Bai, Su-Zhen'
'Lou, Xin-Hua'
'Li, Hong-Mei'
'Shi, Hui'
_publ_section_title
;Chlorido[(E)-2-hydroxy-6-(isonicotinoylhydrazonomethyl)phenyl]mercury(II)
 monohydrate
;
_journal_coeditor_code           SI2184
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m842
_journal_page_last               m843
_journal_paper_doi               10.1107/S1600536809023824
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Hg (C13 H10 N3 O2) Cl], H2 O'
_chemical_formula_moiety         'C13 H10 Cl Hg N3 O2, H2 O'
_chemical_formula_sum            'C13 H12 Cl Hg N3 O3'
_chemical_formula_weight         494.30
_chemical_name_systematic
;Chlorido[(E)-2-hydroxy-6-(isonicotinoylhydrazonomethyl)phenyl]mercury(II)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.6850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5932(16)
_cell_length_b                   14.0111(15)
_cell_length_c                   15.3711(17)
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.66
_cell_volume                     3040.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22798
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    10.313
_exptl_absorpt_correction_T_max  0.1793
_exptl_absorpt_correction_T_min  0.1133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.829
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5658
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0206
_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)+(0.0197P)²+1.3364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                4683
_reflns_number_total             5658
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2184.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

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

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222452
_cod_database_fobs_code          2222452
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Hg Hg1 0.909422(9) 0.795528(10) 0.140566(10) 0.03271(5) Uani d . 1 . .
Hg Hg2 0.088755(10) 0.667392(10) 0.363229(10) 0.03354(5) Uani d . 1 . .
Cl Cl1 1.06292(6) 0.74039(8) 0.15848(7) 0.0482(3) Uani d . 1 . .
Cl Cl2 -0.06489(7) 0.72341(8) 0.34424(7) 0.0485(3) Uani d . 1 . .
O O1 0.85291(17) 1.00819(18) 0.13735(19) 0.0444(7) Uani d . 1 . .
H H1 0.8409 1.0641 0.1231 0.067 Uiso calc R 1 . .
O O2 0.91602(18) 0.54581(19) 0.0795(2) 0.0539(8) Uani d . 1 . .
O O3 0.14451(18) 0.45504(17) 0.3573(2) 0.0473(7) Uani d . 1 . .
H H3 0.1565 0.3987 0.3693 0.071 Uiso calc R 1 . .
O O4 0.08053(18) 0.91980(18) 0.4187(2) 0.0494(7) Uani d . 1 . .
N N1 0.7764(2) 0.6537(2) 0.1123(2) 0.0339(7) Uani d . 1 . .
N N2 0.7733(2) 0.55515(19) 0.11402(19) 0.0338(7) Uani d . 1 . .
H H2D 0.7253 0.5255 0.1239 0.041 Uiso calc R 1 . .
N N3 0.8374(2) 0.2013(2) 0.1131(2) 0.0397(8) Uani d . 1 . .
N N4 0.2225(2) 0.8089(2) 0.3911(2) 0.0362(7) Uani d . 1 . .
N N5 0.2266(2) 0.9077(2) 0.39086(19) 0.0352(7) Uani d . 1 . .
H H5D 0.2760 0.9368 0.3836 0.042 Uiso calc R 1 . .
N N6 0.1645(2) 1.2624(2) 0.3851(2) 0.0397(8) Uani d . 1 . .
C C1 0.7779(2) 0.8579(2) 0.1197(2) 0.0279(8) Uani d . 1 . .
C C2 0.7707(3) 0.9568(3) 0.1195(2) 0.0349(8) Uani d . 1 . .
C C3 0.6823(3) 1.0005(3) 0.1066(3) 0.0431(10) Uani d . 1 . .
H H3A 0.6779 1.0667 0.1076 0.052 Uiso calc R 1 . .
C C4 0.6011(3) 0.9454(3) 0.0924(3) 0.0495(11) Uani d . 1 . .
H H4 0.5422 0.9746 0.0830 0.059 Uiso calc R 1 . .
C C5 0.6075(3) 0.8465(3) 0.0920(3) 0.0411(9) Uani d . 1 . .
H H5 0.5528 0.8097 0.0830 0.049 Uiso calc R 1 . .
C C6 0.6953(2) 0.8023(2) 0.1051(2) 0.0313(8) Uani d . 1 . .
C C7 0.6986(3) 0.6972(2) 0.1046(2) 0.0331(8) Uani d . 1 . .
H H7 0.6430 0.6625 0.0986 0.040 Uiso calc R 1 . .
C C8 0.8484(3) 0.5069(2) 0.0996(2) 0.0351(9) Uani d . 1 . .
C C9 0.8433(2) 0.4003(2) 0.1063(2) 0.0302(8) Uani d . 1 . .
C C10 0.8804(2) 0.3447(2) 0.0486(3) 0.0361(9) Uani d . 1 . .
H H10 0.9089 0.3731 0.0075 0.043 Uiso calc R 1 . .
C C11 0.8744(2) 0.2467(3) 0.0532(3) 0.0379(9) Uani d . 1 . .
H H11 0.8973 0.2102 0.0127 0.046 Uiso calc R 1 . .
C C12 0.8025(3) 0.2558(3) 0.1688(3) 0.0416(9) Uani d . 1 . .
H H12 0.7760 0.2254 0.2104 0.050 Uiso calc R 1 . .
C C13 0.8035(3) 0.3542(3) 0.1680(3) 0.0393(9) Uani d . 1 . .
H H13 0.7782 0.3890 0.2079 0.047 Uiso calc R 1 . .
C C14 0.2197(2) 0.6052(2) 0.3792(2) 0.0291(8) Uani d . 1 . .
C C15 0.3026(3) 0.6602(2) 0.3951(2) 0.0324(8) Uani d . 1 . .
C C16 0.3903(3) 0.6153(3) 0.4047(3) 0.0446(10) Uani d . 1 . .
H H16 0.4453 0.6518 0.4149 0.054 Uiso calc R 1 . .
C C17 0.3955(3) 0.5171(3) 0.3992(3) 0.0510(11) Uani d . 1 . .
H H17 0.4540 0.4876 0.4057 0.061 Uiso calc R 1 . .
C C18 0.3143(3) 0.4625(3) 0.3840(3) 0.0447(10) Uani d . 1 . .
H H18 0.3180 0.3965 0.3798 0.054 Uiso calc R 1 . .
C C19 0.2271(3) 0.5063(3) 0.3751(2) 0.0350(9) Uani d . 1 . .
C C20 0.3007(3) 0.7648(3) 0.3986(2) 0.0361(9) Uani d . 1 . .
H H20 0.3568 0.7992 0.4063 0.043 Uiso calc R 1 . .
C C21 0.1510(2) 0.9574(3) 0.4023(2) 0.0352(8) Uani d . 1 . .
C C22 0.1583(2) 1.0639(2) 0.3948(2) 0.0305(8) Uani d . 1 . .
C C23 0.1992(3) 1.1083(3) 0.3340(2) 0.0381(9) Uani d . 1 . .
H H23 0.2259 1.0727 0.2955 0.046 Uiso calc R 1 . .
C C24 0.1997(3) 1.2072(2) 0.3315(3) 0.0392(9) Uani d . 1 . .
H H24 0.2265 1.2367 0.2896 0.047 Uiso calc R 1 . .
C C25 0.1267(3) 1.2190(3) 0.4458(3) 0.0386(9) Uani d . 1 . .
H H25 0.1036 1.2567 0.4854 0.046 Uiso calc R 1 . .
C C26 0.1205(2) 1.1212(3) 0.4521(2) 0.0372(9) Uani d . 1 . .
H H26 0.0919 1.0936 0.4935 0.045 Uiso calc R 1 . .
O O5 0.89687(19) 0.9980(2) 0.33618(19) 0.0566(8) Uani d . 1 . .
H H1W 0.9471 0.9752 0.3683 0.085 Uiso d R 1 . .
H H2W 0.9002 1.0018 0.2829 0.085 Uiso d R 1 . .
O O6 0.10303(19) 0.4671(2) 0.1547(2) 0.0618(8) Uani d . 1 . .
H H3W 0.0890 0.4581 0.2031 0.093 Uiso d R 1 . .
H H4W 0.0571 0.4882 0.1161 0.093 Uiso d 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'
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
C1 Hg1 Cl1 . . 173.85(10) ?
C14 Hg2 Cl2 . . 174.67(10) ?
C2 O1 H1 . . 109.5 ?
C19 O3 H3 . . 109.5 ?
C7 N1 N2 . . 116.7(3) ?
C8 N2 N1 . . 117.6(3) ?
C8 N2 H2D . . 121.2 ?
N1 N2 H2D . . 121.2 ?
C12 N3 C11 . . 117.0(3) ?
C20 N4 N5 . . 116.5(3) ?
C21 N5 N4 . . 118.5(3) ?
C21 N5 H5D . . 120.7 ?
N4 N5 H5D . . 120.7 ?
C24 N6 C25 . . 117.4(3) ?
C2 C1 C6 . . 119.5(3) ?
C2 C1 Hg1 . . 119.4(3) ?
C6 C1 Hg1 . . 121.1(2) ?
O1 C2 C1 . . 117.6(3) ?
O1 C2 C3 . . 122.0(3) ?
C1 C2 C3 . . 120.3(3) ?
C4 C3 C2 . . 120.0(4) ?
C4 C3 H3A . . 120.0 ?
C2 C3 H3A . . 120.0 ?
C3 C4 C5 . . 120.2(3) ?
C3 C4 H4 . . 119.9 ?
C5 C4 H4 . . 119.9 ?
C4 C5 C6 . . 120.2(3) ?
C4 C5 H5 . . 119.9 ?
C6 C5 H5 . . 119.9 ?
C5 C6 C1 . . 119.8(3) ?
C5 C6 C7 . . 118.3(3) ?
C1 C6 C7 . . 121.9(3) ?
N1 C7 C6 . . 120.6(3) ?
N1 C7 H7 . . 119.7 ?
C6 C7 H7 . . 119.7 ?
O2 C8 N2 . . 123.6(3) ?
O2 C8 C9 . . 121.0(3) ?
N2 C8 C9 . . 115.4(3) ?
C13 C9 C10 . . 118.2(3) ?
C13 C9 C8 . . 123.1(3) ?
C10 C9 C8 . . 118.7(3) ?
C11 C10 C9 . . 119.1(3) ?
C11 C10 H10 . . 120.5 ?
C9 C10 H10 . . 120.5 ?
N3 C11 C10 . . 123.3(3) ?
N3 C11 H11 . . 118.4 ?
C10 C11 H11 . . 118.4 ?
N3 C12 C13 . . 123.8(3) ?
N3 C12 H12 . . 118.1 ?
C13 C12 H12 . . 118.1 ?
C12 C13 C9 . . 118.5(3) ?
C12 C13 H13 . . 120.7 ?
C9 C13 H13 . . 120.7 ?
C19 C14 C15 . . 118.8(3) ?
C19 C14 Hg2 . . 119.7(3) ?
C15 C14 Hg2 . . 121.4(2) ?
C16 C15 C14 . . 119.8(3) ?
C16 C15 C20 . . 118.0(3) ?
C14 C15 C20 . . 122.2(3) ?
C17 C16 C15 . . 120.2(4) ?
C17 C16 H16 . . 119.9 ?
C15 C16 H16 . . 119.9 ?
C18 C17 C16 . . 120.2(4) ?
C18 C17 H17 . . 119.9 ?
C16 C17 H17 . . 119.9 ?
C17 C18 C19 . . 119.9(4) ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
O3 C19 C18 . . 121.7(3) ?
O3 C19 C14 . . 117.2(3) ?
C18 C19 C14 . . 121.0(3) ?
N4 C20 C15 . . 120.3(3) ?
N4 C20 H20 . . 119.9 ?
C15 C20 H20 . . 119.9 ?
O4 C21 N5 . . 123.6(3) ?
O4 C21 C22 . . 121.2(3) ?
N5 C21 C22 . . 115.2(3) ?
C23 C22 C26 . . 118.4(3) ?
C23 C22 C21 . . 123.4(3) ?
C26 C22 C21 . . 118.3(3) ?
C22 C23 C24 . . 118.3(3) ?
C22 C23 H23 . . 120.8 ?
C24 C23 H23 . . 120.8 ?
N6 C24 C23 . . 124.1(3) ?
N6 C24 H24 . . 117.9 ?
C23 C24 H24 . . 117.9 ?
N6 C25 C26 . . 122.9(3) ?
N6 C25 H25 . . 118.6 ?
C26 C25 H25 . . 118.6 ?
C25 C26 C22 . . 118.8(3) ?
C25 C26 H26 . . 120.6 ?
C22 C26 H26 . . 120.6 ?
H1W O5 H2W . . 110.1 ?
H3W O6 H4W . . 111.0 ?
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
Hg1 C1 . 2.059(3) ?
Hg1 Cl1 . 2.3189(9) ?
Hg2 C14 . 2.058(3) ?
Hg2 Cl2 . 2.3231(10) ?
O1 C2 . 1.366(4) ?
O1 H1 . 0.8200 ?
O2 C8 . 1.233(4) ?
O3 C19 . 1.369(4) ?
O3 H3 . 0.8200 ?
O4 C21 . 1.237(4) ?
N1 C7 . 1.268(4) ?
N1 N2 . 1.382(4) ?
N2 C8 . 1.354(4) ?
N2 H2D . 0.8600 ?
N3 C12 . 1.340(5) ?
N3 C11 . 1.341(5) ?
N4 C20 . 1.277(4) ?
N4 N5 . 1.386(4) ?
N5 C21 . 1.353(4) ?
N5 H5D . 0.8600 ?
N6 C24 . 1.323(4) ?
N6 C25 . 1.345(4) ?
C1 C2 . 1.388(5) ?
C1 C6 . 1.405(5) ?
C2 C3 . 1.397(5) ?
C3 C4 . 1.384(5) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.389(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.392(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.473(5) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.501(5) ?
C9 C13 . 1.390(5) ?
C9 C10 . 1.389(5) ?
C10 C11 . 1.379(5) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(5) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C19 . 1.391(5) ?
C14 C15 . 1.402(5) ?
C15 C16 . 1.400(5) ?
C15 C20 . 1.468(5) ?
C16 C17 . 1.383(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.379(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.389(5) ?
C18 H18 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 C22 . 1.502(5) ?
C22 C23 . 1.379(5) ?
C22 C26 . 1.402(5) ?
C23 C24 . 1.387(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
C25 C26 . 1.378(5) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
O5 H1W . 0.8363 ?
O5 H2W . 0.8344 ?
O6 H3W . 0.8298 ?
O6 H4W . 0.8293 ?
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
O6 H4W O2 1_455 0.83 2.15 2.898(4) 150.3
O6 H3W O3 . 0.83 2.30 3.023(4) 145.5
O5 H2W O1 . 0.83 2.17 2.963(4) 158.8
O5 H1W O4 1_655 0.84 2.06 2.876(4) 166.2
N5 H5D O6 2 0.86 2.04 2.872(4) 161.9
N2 H2D O5 2_645 0.86 2.06 2.890(4) 161.1
O3 H3 N6 1_545 0.82 1.92 2.737(4) 170.7
O1 H1 N3 1_565 0.82 1.93 2.733(4) 166.6
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
C7 N1 N2 C8 . . . . 163.9(3) ?
C20 N4 N5 C21 . . . . -166.2(3) ?
Cl1 Hg1 C1 C2 . . . . -23.9(11) ?
Cl1 Hg1 C1 C6 . . . . 155.6(7) ?
C6 C1 C2 O1 . . . . 177.6(3) ?
Hg1 C1 C2 O1 . . . . -2.8(4) ?
C6 C1 C2 C3 . . . . 1.2(5) ?
Hg1 C1 C2 C3 . . . . -179.2(3) ?
O1 C2 C3 C4 . . . . -177.4(4) ?
C1 C2 C3 C4 . . . . -1.1(6) ?
C2 C3 C4 C5 . . . . 0.8(6) ?
C3 C4 C5 C6 . . . . -0.6(6) ?
C4 C5 C6 C1 . . . . 0.8(6) ?
C4 C5 C6 C7 . . . . 179.7(3) ?
C2 C1 C6 C5 . . . . -1.1(5) ?
Hg1 C1 C6 C5 . . . . 179.4(3) ?
C2 C1 C6 C7 . . . . -179.9(3) ?
Hg1 C1 C6 C7 . . . . 0.5(5) ?
N2 N1 C7 C6 . . . . 178.0(3) ?
C5 C6 C7 N1 . . . . 176.9(3) ?
C1 C6 C7 N1 . . . . -4.2(5) ?
N1 N2 C8 O2 . . . . -4.8(5) ?
N1 N2 C8 C9 . . . . 177.4(3) ?
O2 C8 C9 C13 . . . . 145.8(4) ?
N2 C8 C9 C13 . . . . -36.3(5) ?
O2 C8 C9 C10 . . . . -33.8(5) ?
N2 C8 C9 C10 . . . . 144.1(3) ?
C13 C9 C10 C11 . . . . 1.5(5) ?
C8 C9 C10 C11 . . . . -178.9(3) ?
C12 N3 C11 C10 . . . . 2.0(5) ?
C9 C10 C11 N3 . . . . -2.5(5) ?
C11 N3 C12 C13 . . . . -0.6(5) ?
N3 C12 C13 C9 . . . . -0.2(6) ?
C10 C9 C13 C12 . . . . -0.3(5) ?
C8 C9 C13 C12 . . . . -179.9(3) ?
Cl2 Hg2 C14 C19 . . . . 2.9(12) ?
Cl2 Hg2 C14 C15 . . . . -176.6(8) ?
C19 C14 C15 C16 . . . . 1.2(5) ?
Hg2 C14 C15 C16 . . . . -179.3(3) ?
C19 C14 C15 C20 . . . . 178.7(3) ?
Hg2 C14 C15 C20 . . . . -1.8(5) ?
C14 C15 C16 C17 . . . . -0.4(6) ?
C20 C15 C16 C17 . . . . -178.0(4) ?
C15 C16 C17 C18 . . . . 0.1(6) ?
C16 C17 C18 C19 . . . . -0.6(6) ?
C17 C18 C19 O3 . . . . 178.0(4) ?
C17 C18 C19 C14 . . . . 1.4(6) ?
C15 C14 C19 O3 . . . . -178.5(3) ?
Hg2 C14 C19 O3 . . . . 2.1(4) ?
C15 C14 C19 C18 . . . . -1.7(5) ?
Hg2 C14 C19 C18 . . . . 178.8(3) ?
N5 N4 C20 C15 . . . . -177.1(3) ?
C16 C15 C20 N4 . . . . -179.3(4) ?
C14 C15 C20 N4 . . . . 3.2(5) ?
N4 N5 C21 O4 . . . . 4.8(5) ?
N4 N5 C21 C22 . . . . -175.9(3) ?
O4 C21 C22 C23 . . . . -143.1(4) ?
N5 C21 C22 C23 . . . . 37.6(5) ?
O4 C21 C22 C26 . . . . 36.2(5) ?
N5 C21 C22 C26 . . . . -143.1(3) ?
C26 C22 C23 C24 . . . . -1.0(5) ?
C21 C22 C23 C24 . . . . 178.3(3) ?
C25 N6 C24 C23 . . . . 0.5(6) ?
C22 C23 C24 N6 . . . . 1.1(6) ?
C24 N6 C25 C26 . . . . -2.2(5) ?
N6 C25 C26 C22 . . . . 2.3(5) ?
C23 C22 C26 C25 . . . . -0.6(5) ?
C21 C22 C26 C25 . . . . -179.9(3) ?
