#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:35:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179337 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/34/4323463.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_4323463
loop_
_publ_author_name
'Christoph Titze'
'Wolfgang Kaim'
'Stanislav Zalis'
_publ_contact_author             'Prof. Dr. W. Kaim'
_publ_contact_author_address
;
        Institute of Inorganic Chemistry
        University of Stuttgart
        Pfaffenwaldring 55
        D-70550 Stuttgart
        Germany
;
_publ_contact_author_email       kaim@rus.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Structural Flexibility of the Hydrogen-Free Acceptor Ligand
 Octachloro-1,10-phenanthroline in Its Complexes with d10 Metal Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2505
_journal_page_last               2510
_journal_paper_doi               10.1021/ic960837o
_journal_volume                  36
_journal_year                    1997
_chemical_formula_analytical     'C27 H15 Cl10 Hg1 N2'
_chemical_formula_moiety         'C12 Cl10 Hg1 N2, 2,5(C6 H6)'
_chemical_formula_structural     'C27 H15 Cl10 Hg1 N2'
_chemical_formula_sum            'C27 H15 Cl10 Hg N2'
_chemical_formula_weight         922.5
_chemical_name_common
'(octachloro-1,10-phenanthroline)mercury(II) dichlorid'
_chemical_name_systematic
'(octachloro-1,10-phenanthroline)mercury(II) dichlorid'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                103.53(3)
_cell_angle_beta                 111.85(3)
_cell_angle_gamma                103.69(3)
_cell_formula_units_Z            2
_cell_length_a                   10.391(2)
_cell_length_b                   12.911(3)
_cell_length_c                   13.647(3)
_cell_measurement_temperature    188
_cell_volume                     1542.2(9)
_computing_cell_refinement       'Siemens Diffractometer Software'
_computing_data_collection       'Siemens Diffractometer Software'
_computing_data_reduction        'SHELXTL-Plus X-Disk'
_computing_molecular_graphics    'SHELXTL-Plus XP'
_computing_publication_material  SHELXTL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188
_diffrn_measurement_device       Syntex-P21
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8301
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.402
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.987
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.559
_refine_diff_density_min         -1.473
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.0053(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         7429
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.111
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_obs          0.0343
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0460P)²+3.9012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0915
_refine_ls_wR_factor_obs         0.0857
_reflns_number_observed          6831
_reflns_number_total             7432
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960837o_3.cif
_cod_data_source_block           hg1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.9012P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^+3.9012P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1542.2(6)
_cod_database_code               4323463
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Hg1 Hg 0.40507(2) 0.675906(14) 0.282510(14) 0.02892(7) Uani 1 d . .
Cl15 Cl -0.38450(12) 0.54153(11) 0.16189(11) 0.0373(3) Uani 1 d . .
Cl18 Cl 0.32812(13) 0.91733(9) 0.34800(11) 0.0360(2) Uani 1 d . .
Cl13 Cl -0.15786(15) 0.18482(9) 0.20790(13) 0.0442(3) Uani 1 d . .
Cl17 Cl 0.0701(2) 0.97541(9) 0.38362(12) 0.0414(3) Uani 1 d . .
Cl14 Cl -0.36456(13) 0.31075(10) 0.13982(12) 0.0407(3) Uani 1 d . .
Cl11 Cl 0.39365(13) 0.40816(10) 0.28668(12) 0.0389(3) Uani 1 d . .
Cl16 Cl -0.20225(15) 0.77943(11) 0.34183(14) 0.0478(3) Uani 1 d . .
Cl1 Cl 0.3140(2) 0.63136(11) 0.09025(10) 0.0407(3) Uani 1 d . .
Cl12 Cl 0.15199(15) 0.18739(10) 0.25105(12) 0.0420(3) Uani 1 d . .
Cl2 Cl 0.5640(2) 0.7399(2) 0.47162(12) 0.0586(4) Uani 1 d . .
N11 N 0.1964(4) 0.5022(3) 0.2671(3) 0.0214(6) Uani 1 d . .
N12 N 0.1732(4) 0.7062(3) 0.2943(3) 0.0204(6) Uani 1 d . .
C111 C 0.0505(4) 0.6179(3) 0.2666(3) 0.0182(7) Uani 1 d . .
C18 C -0.0714(5) 0.7473(4) 0.3057(4) 0.0247(8) Uani 1 d . .
C112 C 0.0609(4) 0.5055(3) 0.2491(3) 0.0186(7) Uani 1 d . .
C17 C -0.0824(4) 0.6325(3) 0.2605(3) 0.0204(7) Uani 1 d . .
C110 C 0.1719(4) 0.8100(3) 0.3210(3) 0.0223(7) Uani 1 d . .
C16 C -0.2113(4) 0.5310(4) 0.2132(3) 0.0237(8) Uani 1 d . .
C19 C 0.0540(5) 0.8364(3) 0.3323(4) 0.0252(8) Uani 1 d . .
C11 C 0.2187(5) 0.4064(4) 0.2643(3) 0.0241(8) Uani 1 d . .
C14 C -0.0615(4) 0.4094(3) 0.2225(3) 0.0208(7) Uani 1 d . .
C15 C -0.2014(4) 0.4249(3) 0.1971(3) 0.0234(8) Uani 1 d . .
C12 C 0.1094(5) 0.3059(3) 0.2451(3) 0.0260(8) Uani 1 d . .
C13 C -0.0314(5) 0.3073(3) 0.2238(3) 0.0245(8) Uani 1 d . .
C41 C -0.1927(7) 0.6839(5) 0.0144(4) 0.0479(14) Uani 1 d . .
H41 H -0.2663(7) 0.6142(5) -0.0069(4) 0.058 Uiso 1 calc R .
C42 C -0.0577(7) 0.6870(4) 0.0211(4) 0.0420(12) Uani 1 d . .
H42 H -0.0391(7) 0.6195(4) 0.0050(4) 0.050 Uiso 1 calc R .
C43 C 0.0520(7) 0.7901(5) 0.0518(4) 0.0447(12) Uani 1 d . .
H43 H 0.1442(7) 0.7922(5) 0.0564(4) 0.054 Uiso 1 calc R .
C44 C 0.0236(7) 0.8902(5) 0.0756(5) 0.0488(14) Uani 1 d . .
H44 H 0.0965(7) 0.9599(5) 0.0960(5) 0.059 Uiso 1 calc R .
C45 C -0.1118(7) 0.8860(5) 0.0690(5) 0.0520(15) Uani 1 d . .
H45 H -0.1302(7) 0.9535(5) 0.0849(5) 0.062 Uiso 1 calc R .
C46 C -0.2212(7) 0.7848(6) 0.0395(5) 0.0514(14) Uani 1 d . .
H46 H -0.3127(7) 0.7832(6) 0.0362(5) 0.062 Uiso 1 calc R .
C31 C 0.6089(7) 1.1049(5) 0.3518(5) 0.0480(13) Uani 1 d . .
H31 H 0.6533(7) 1.1490(5) 0.4283(5) 0.058 Uiso 1 calc R .
C32 C 0.5052(8) 1.1295(5) 0.2784(7) 0.055(2) Uani 1 d . .
H32 H 0.4785(8) 1.1903(5) 0.3042(7) 0.066 Uiso 1 calc R .
C33 C 0.4380(7) 1.0666(8) 0.1662(8) 0.080(3) Uani 1 d . .
H33 H 0.3655(7) 1.0830(8) 0.1142(8) 0.096 Uiso 1 calc R .
C34 C 0.4838(11) 0.9734(7) 0.1315(6) 0.080(3) Uani 1 d . .
H34 H 0.4419(11) 0.9284(7) 0.0555(6) 0.096 Uiso 1 calc R .
C35 C 0.5883(9) 0.9520(6) 0.2105(7) 0.065(2) Uani 1 d . .
H35 H 0.6165(9) 0.8906(6) 0.1891(7) 0.077 Uiso 1 calc R .
C36 C 0.6506(8) 1.0183(6) 0.3182(7) 0.059(2) Uani 1 d . .
H36 H 0.7247(8) 1.0043(6) 0.3714(7) 0.071 Uiso 1 calc R .
C21 C -0.0761(14) 0.3903(9) 0.4769(11) 0.047(3) Uiso 0.50 d PD .
C22 C 0.0660(15) 0.4568(11) 0.5077(13) 0.064(3) Uiso 0.50 d PD .
C23 C 0.1059(13) 0.5763(11) 0.5278(13) 0.057(3) Uiso 0.50 d PD .
C24 C -0.0051(16) 0.6231(11) 0.5162(14) 0.072(4) Uiso 0.50 d PD .
C25 C -0.1515(15) 0.5567(11) 0.4862(14) 0.068(4) Uiso 0.50 d PD .
C26 C -0.1871(15) 0.4400(11) 0.4681(13) 0.066(4) Uiso 0.50 d PD .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Hg1 Cl1 162.19(6) . . ?
Cl2 Hg1 N12 99.46(9) . . ?
Cl1 Hg1 N12 96.18(9) . . ?
Cl2 Hg1 N11 100.23(10) . . ?
Cl1 Hg1 N11 94.73(9) . . ?
N12 Hg1 N11 61.19(10) . . ?
C11 N11 C112 119.0(3) . . ?
C11 N11 Hg1 119.2(3) . . ?
C112 N11 Hg1 121.4(2) . . ?
C110 N12 C111 119.2(3) . . ?
C110 N12 Hg1 118.7(3) . . ?
C111 N12 Hg1 122.0(2) . . ?
N12 C111 C17 122.4(3) . . ?
N12 C111 C112 117.6(3) . . ?
C17 C111 C112 119.9(3) . . ?
C19 C18 C17 120.1(4) . . ?
C19 C18 Cl16 117.7(3) . . ?
C17 C18 Cl16 121.9(3) . . ?
N11 C112 C14 123.6(4) . . ?
N11 C112 C111 115.3(3) . . ?
C14 C112 C111 120.9(3) . . ?
C111 C17 C18 115.7(4) . . ?
C111 C17 C16 116.9(3) . . ?
C18 C17 C16 127.3(4) . . ?
N12 C110 C19 123.4(4) . . ?
N12 C110 Cl18 116.6(3) . . ?
C19 C110 Cl18 119.9(3) . . ?
C15 C16 C17 121.8(4) . . ?
C15 C16 Cl15 118.9(3) . . ?
C17 C16 Cl15 118.9(3) . . ?
C18 C19 C110 117.9(4) . . ?
C18 C19 Cl17 121.6(3) . . ?
C110 C19 Cl17 120.4(3) . . ?
N11 C11 C12 123.5(4) . . ?
N11 C11 Cl11 116.4(3) . . ?
C12 C11 Cl11 120.1(3) . . ?
C112 C14 C13 115.6(4) . . ?
C112 C14 C15 116.9(4) . . ?
C13 C14 C15 127.5(4) . . ?
C16 C15 C14 121.5(4) . . ?
C16 C15 Cl14 116.9(3) . . ?
C14 C15 Cl14 121.5(3) . . ?
C13 C12 C11 118.1(4) . . ?
C13 C12 Cl12 121.8(3) . . ?
C11 C12 Cl12 120.1(3) . . ?
C12 C13 C14 120.0(4) . . ?
C12 C13 Cl13 116.2(3) . . ?
C14 C13 Cl13 123.7(3) . . ?
C42 C41 C46 120.4(5) . . ?
C41 C42 C43 120.2(5) . . ?
C42 C43 C44 119.6(6) . . ?
C45 C44 C43 119.6(6) . . ?
C44 C45 C46 121.5(6) . . ?
C45 C46 C41 118.7(6) . . ?
C32 C31 C36 121.5(6) . . ?
C31 C32 C33 120.7(6) . . ?
C32 C33 C34 117.1(6) . . ?
C35 C34 C33 119.3(7) . . ?
C36 C35 C34 120.1(7) . . ?
C35 C36 C31 121.2(7) . . ?
C23 C21 C24 144.7(26) 2_566 2_566 ?
C23 C21 C22 100.6(19) 2_566 . ?
C24 C21 C22 45.4(12) 2_566 . ?
C23 C21 C26 20.9(17) 2_566 . ?
C24 C21 C26 165.5(14) 2_566 . ?
C22 C21 C26 120.4(9) . . ?
C23 C21 C22 30.0(15) 2_566 2_566 ?
C24 C21 C22 115.8(14) 2_566 2_566 ?
C22 C21 C22 70.8(8) . 2_566 ?
C26 C21 C22 49.7(6) . 2_566 ?
C25 C22 C24 95.5(16) 2_566 2_566 ?
C25 C22 C21 135.2(15) 2_566 . ?
C24 C22 C21 39.7(10) 2_566 . ?
C25 C22 C23 103.5(13) 2_566 . ?
C24 C22 C23 160.3(15) 2_566 . ?
C21 C22 C23 121.0(10) . . ?
C25 C22 C26 67.3(11) 2_566 2_566 ?
C24 C22 C26 161.7(16) 2_566 2_566 ?
C21 C22 C26 156.8(11) . 2_566 ?
C23 C22 C26 36.2(7) . 2_566 ?
C25 C22 C23 155.9(17) 2_566 2_566 ?
C24 C22 C23 60.9(11) 2_566 2_566 ?
C21 C22 C23 21.5(6) . 2_566 ?
C23 C22 C23 99.6(9) . 2_566 ?
C26 C22 C23 135.3(11) 2_566 2_566 ?
C25 C22 C21 115.1(14) 2_566 2_566 ?
C24 C22 C21 148.4(14) 2_566 2_566 ?
C21 C22 C21 109.2(8) . 2_566 ?
C23 C22 C21 11.9(6) . 2_566 ?
C26 C22 C21 47.8(7) 2_566 2_566 ?
C23 C22 C21 87.8(8) 2_566 2_566 ?
C25 C22 C22 155.9(17) 2_566 2_566 ?
C24 C22 C22 107.2(14) 2_566 2_566 ?
C21 C22 C22 67.8(8) . 2_566 ?
C23 C22 C22 53.3(7) . 2_566 ?
C26 C22 C22 89.2(10) 2_566 2_566 ?
C23 C22 C22 46.3(7) 2_566 2_566 ?
C21 C22 C22 41.4(5) 2_566 2_566 ?
C21 C23 C26 145.7(27) 2_566 2_566 ?
C21 C23 C24 21.2(16) 2_566 . ?
C26 C23 C24 166.7(16) 2_566 . ?
C21 C23 C22 138.1(21) 2_566 . ?
C26 C23 C22 74.3(13) 2_566 . ?
C24 C23 C22 117.8(9) . . ?
C21 C23 C22 57.9(16) 2_566 2_566 ?
C26 C23 C22 153.5(17) 2_566 2_566 ?
C24 C23 C22 37.5(7) . 2_566 ?
C22 C23 C22 80.4(9) . 2_566 ?
C21 C23 C25 165.0(24) 2_566 2_566 ?
C26 C23 C25 45.7(10) 2_566 2_566 ?
C24 C23 C25 146.3(9) . 2_566 ?
C22 C23 C25 28.6(7) . 2_566 ?
C22 C23 C25 108.8(10) 2_566 2_566 ?
C21 C24 C22 94.9(16) 2_566 2_566 ?
C21 C24 C23 14.1(11) 2_566 . ?
C22 C24 C23 81.5(12) 2_566 . ?
C21 C24 C25 135.7(14) 2_566 . ?
C22 C24 C25 40.8(10) 2_566 . ?
C23 C24 C25 122.2(9) . . ?
C22 C25 C26 75.3(12) 2_566 . ?
C22 C25 C24 43.7(11) 2_566 . ?
C26 C25 C24 118.8(9) . . ?
C22 C25 C23 47.9(10) 2_566 2_566 ?
C26 C25 C23 27.4(7) . 2_566 ?
C24 C25 C23 91.5(8) . 2_566 ?
C23 C26 C25 106.8(14) 2_566 . ?
C23 C26 C21 13.5(11) 2_566 . ?
C25 C26 C21 119.8(10) . . ?
C23 C26 C22 69.4(12) 2_566 2_566 ?
C25 C26 C22 37.4(7) . 2_566 ?
C21 C26 C22 82.4(8) . 2_566 ?
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 Cl2 2.292(2) . ?
Hg1 Cl1 2.3018(15) . ?
Hg1 N12 2.586(3) . ?
Hg1 N11 2.629(3) . ?
Cl15 C16 1.723(4) . ?
Cl18 C110 1.715(4) . ?
Cl13 C13 1.708(4) . ?
Cl17 C19 1.710(4) . ?
Cl14 C15 1.717(4) . ?
Cl11 C11 1.721(4) . ?
Cl16 C18 1.714(4) . ?
Cl12 C12 1.702(4) . ?
N11 C11 1.305(5) . ?
N11 C112 1.349(5) . ?
N12 C110 1.309(5) . ?
N12 C111 1.350(5) . ?
C111 C17 1.412(5) . ?
C111 C112 1.451(5) . ?
C18 C19 1.377(6) . ?
C18 C17 1.425(6) . ?
C112 C14 1.409(5) . ?
C17 C16 1.435(6) . ?
C110 C19 1.398(6) . ?
C16 C15 1.371(6) . ?
C11 C12 1.402(6) . ?
C14 C13 1.428(6) . ?
C14 C15 1.438(6) . ?
C12 C13 1.387(6) . ?
C41 C42 1.362(9) . ?
C41 C46 1.397(9) . ?
C42 C43 1.383(8) . ?
C43 C44 1.385(8) . ?
C44 C45 1.363(9) . ?
C45 C46 1.368(9) . ?
C31 C32 1.331(10) . ?
C31 C36 1.337(9) . ?
C32 C33 1.358(12) . ?
C33 C34 1.439(14) . ?
C34 C35 1.352(13) . ?
C35 C36 1.324(11) . ?
C21 C23 0.590(15) 2_566 ?
C21 C24 0.88(2) 2_566 ?
C21 C22 1.365(14) . ?
C21 C26 1.428(15) . ?
C21 C22 1.91(2) 2_566 ?
C22 C25 0.92(2) 2_566 ?
C22 C24 0.97(2) 2_566 ?
C22 C23 1.429(15) . ?
C22 C26 1.47(2) 2_566 ?
C22 C23 1.58(2) 2_566 ?
C22 C21 1.91(2) 2_566 ?
C22 C22 1.95(2) 2_566 ?
C23 C21 0.590(15) 2_566 ?
C23 C26 0.90(2) 2_566 ?
C23 C24 1.399(15) . ?
C23 C22 1.58(2) 2_566 ?
C23 C25 1.87(2) 2_566 ?
C24 C21 0.88(2) 2_566 ?
C24 C22 0.97(2) 2_566 ?
C24 C25 1.40(2) . ?
C25 C22 0.92(2) 2_566 ?
C25 C26 1.401(15) . ?
C25 C23 1.87(2) 2_566 ?
C26 C23 0.90(2) 2_566 ?
C26 C22 1.47(2) 2_566 ?
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
_geom_torsion_publ_flag
Cl2 Hg1 N11 C11 -78.5(3) . . . . ?
Cl1 Hg1 N11 C11 91.8(3) . . . . ?
N12 Hg1 N11 C11 -173.7(3) . . . . ?
Cl2 Hg1 N11 C112 109.2(3) . . . . ?
Cl1 Hg1 N11 C112 -80.5(3) . . . . ?
N12 Hg1 N11 C112 13.9(3) . . . . ?
Cl2 Hg1 N12 C110 75.5(3) . . . . ?
Cl1 Hg1 N12 C110 -96.0(3) . . . . ?
N11 Hg1 N12 C110 172.0(3) . . . . ?
Cl2 Hg1 N12 C111 -108.9(3) . . . . ?
Cl1 Hg1 N12 C111 79.6(3) . . . . ?
N11 Hg1 N12 C111 -12.4(3) . . . . ?
C110 N12 C111 C17 2.8(6) . . . . ?
Hg1 N12 C111 C17 -172.7(3) . . . . ?
C110 N12 C111 C112 -173.7(3) . . . . ?
Hg1 N12 C111 C112 10.7(4) . . . . ?
C11 N11 C112 C14 -2.8(6) . . . . ?
Hg1 N11 C112 C14 169.6(3) . . . . ?
C11 N11 C112 C111 173.1(3) . . . . ?
Hg1 N11 C112 C111 -14.5(4) . . . . ?
N12 C111 C112 N11 2.6(5) . . . . ?
C17 C111 C112 N11 -174.0(3) . . . . ?
N12 C111 C112 C14 178.6(3) . . . . ?
C17 C111 C112 C14 2.0(5) . . . . ?
N12 C111 C17 C18 -11.4(5) . . . . ?
C112 C111 C17 C18 165.1(4) . . . . ?
N12 C111 C17 C16 170.4(4) . . . . ?
C112 C111 C17 C16 -13.1(5) . . . . ?
C19 C18 C17 C111 11.9(6) . . . . ?
Cl16 C18 C17 C111 -161.4(3) . . . . ?
C19 C18 C17 C16 -170.2(4) . . . . ?
Cl16 C18 C17 C16 16.5(6) . . . . ?
C111 N12 C110 C19 5.8(6) . . . . ?
Hg1 N12 C110 C19 -178.4(3) . . . . ?
C111 N12 C110 Cl18 -176.7(3) . . . . ?
Hg1 N12 C110 Cl18 -1.0(4) . . . . ?
C111 C17 C16 C15 13.7(6) . . . . ?
C18 C17 C16 C15 -164.3(4) . . . . ?
C111 C17 C16 Cl15 -159.5(3) . . . . ?
C18 C17 C16 Cl15 22.6(6) . . . . ?
C17 C18 C19 C110 -4.4(6) . . . . ?
Cl16 C18 C19 C110 169.2(3) . . . . ?
C17 C18 C19 Cl17 178.5(3) . . . . ?
Cl16 C18 C19 Cl17 -7.9(5) . . . . ?
N12 C110 C19 C18 -5.0(6) . . . . ?
Cl18 C110 C19 C18 177.6(3) . . . . ?
N12 C110 C19 Cl17 172.2(3) . . . . ?
Cl18 C110 C19 Cl17 -5.2(5) . . . . ?
C112 N11 C11 C12 -1.0(6) . . . . ?
Hg1 N11 C11 C12 -173.5(3) . . . . ?
C112 N11 C11 Cl11 179.4(3) . . . . ?
Hg1 N11 C11 Cl11 6.9(4) . . . . ?
N11 C112 C14 C13 4.6(5) . . . . ?
C111 C112 C14 C13 -171.0(3) . . . . ?
N11 C112 C14 C15 -175.3(4) . . . . ?
C111 C112 C14 C15 9.1(5) . . . . ?
C17 C16 C15 C14 -2.6(6) . . . . ?
Cl15 C16 C15 C14 170.5(3) . . . . ?
C17 C16 C15 Cl14 179.9(3) . . . . ?
Cl15 C16 C15 Cl14 -6.9(5) . . . . ?
C112 C14 C15 C16 -8.9(6) . . . . ?
C13 C14 C15 C16 171.2(4) . . . . ?
C112 C14 C15 Cl14 168.5(3) . . . . ?
C13 C14 C15 Cl14 -11.4(6) . . . . ?
N11 C11 C12 C13 2.5(6) . . . . ?
Cl11 C11 C12 C13 -178.0(3) . . . . ?
N11 C11 C12 Cl12 -176.2(3) . . . . ?
Cl11 C11 C12 Cl12 3.4(5) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
Cl12 C12 C13 C14 178.4(3) . . . . ?
C11 C12 C13 Cl13 -176.9(3) . . . . ?
Cl12 C12 C13 Cl13 1.7(5) . . . . ?
C112 C14 C13 C12 -3.0(5) . . . . ?
C15 C14 C13 C12 176.9(4) . . . . ?
C112 C14 C13 Cl13 173.4(3) . . . . ?
C15 C14 C13 Cl13 -6.7(6) . . . . ?
C46 C41 C42 C43 -0.6(8) . . . . ?
C41 C42 C43 C44 0.0(8) . . . . ?
C42 C43 C44 C45 0.3(9) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C41 -0.8(9) . . . . ?
C42 C41 C46 C45 1.0(9) . . . . ?
C36 C31 C32 C33 0.1(9) . . . . ?
C31 C32 C33 C34 0.1(9) . . . . ?
C32 C33 C34 C35 0.8(10) . . . . ?
C33 C34 C35 C36 -1.9(11) . . . . ?
C34 C35 C36 C31 2.2(11) . . . . ?
C32 C31 C36 C35 -1.3(10) . . . . ?
C23 C21 C22 C25 -167.9(32) 2_566 . . 2_566 ?
C24 C21 C22 C25 1.5(29) 2_566 . . 2_566 ?
C26 C21 C22 C25 -175.0(24) . . . 2_566 ?
C22 C21 C22 C25 -171.1(33) 2_566 . . 2_566 ?
C23 C21 C22 C24 -169.4(35) 2_566 . . 2_566 ?
C24 C21 C22 C24 0.000(3) 2_566 . . 2_566 ?
C26 C21 C22 C24 -176.4(25) . . . 2_566 ?
C22 C21 C22 C24 -172.6(24) 2_566 . . 2_566 ?
C23 C21 C22 C23 4.8(35) 2_566 . . . ?
C24 C21 C22 C23 174.1(26) 2_566 . . . ?
C26 C21 C22 C23 -2.3(23) . . . . ?
C22 C21 C22 C23 1.5(11) 2_566 . . . ?
C23 C21 C22 C26 -5.0(48) 2_566 . . 2_566 ?
C24 C21 C22 C26 164.4(44) 2_566 . . 2_566 ?
C26 C21 C22 C26 -12.0(46) . . . 2_566 ?
C22 C21 C22 C26 -8.2(31) 2_566 . . 2_566 ?
C23 C21 C22 C23 0.000(4) 2_566 . . 2_566 ?
C24 C21 C22 C23 169.4(35) 2_566 . . 2_566 ?
C26 C21 C22 C23 -7.1(20) . . . 2_566 ?
C22 C21 C22 C23 -3.2(23) 2_566 . . 2_566 ?
C23 C21 C22 C21 3.2(23) 2_566 . . 2_566 ?
C24 C21 C22 C21 172.6(24) 2_566 . . 2_566 ?
C26 C21 C22 C21 -3.8(15) . . . 2_566 ?
C22 C21 C22 C21 0.0 2_566 . . 2_566 ?
C23 C21 C22 C22 3.2(23) 2_566 . . 2_566 ?
C24 C21 C22 C22 172.6(24) 2_566 . . 2_566 ?
C26 C21 C22 C22 -3.8(15) . . . 2_566 ?
C22 C21 C22 C22 0.0 2_566 . . 2_566 ?
C25 C22 C23 C21 167.7(40) 2_566 . . 2_566 ?
C24 C22 C23 C21 4.2(81) 2_566 . . 2_566 ?
C21 C22 C23 C21 -7.0(51) . . . 2_566 ?
C26 C22 C23 C21 166.5(49) 2_566 . . 2_566 ?
C23 C22 C23 C21 -5.3(38) 2_566 . . 2_566 ?
C21 C22 C23 C21 0.0 2_566 . . 2_566 ?
C22 C22 C23 C21 -5.3(38) 2_566 . . 2_566 ?
C25 C22 C23 C26 1.1(21) 2_566 . . 2_566 ?
C24 C22 C23 C26 -162.4(58) 2_566 . . 2_566 ?
C21 C22 C23 C26 -173.5(18) . . . 2_566 ?
C26 C22 C23 C26 0.000(5) 2_566 . . 2_566 ?
C23 C22 C23 C26 -171.8(19) 2_566 . . 2_566 ?
C21 C22 C23 C26 -166.5(49) 2_566 . . 2_566 ?
C22 C22 C23 C26 -171.8(19) 2_566 . . 2_566 ?
C25 C22 C23 C24 175.4(18) 2_566 . . . ?
C24 C22 C23 C24 11.9(68) 2_566 . . . ?
C21 C22 C23 C24 0.7(24) . . . . ?
C26 C22 C23 C24 174.3(24) 2_566 . . . ?
C23 C22 C23 C24 2.5(15) 2_566 . . . ?
C21 C22 C23 C24 7.7(32) 2_566 . . . ?
C22 C22 C23 C24 2.5(15) 2_566 . . . ?
C25 C22 C23 C22 172.9(22) 2_566 . . 2_566 ?
C24 C22 C23 C22 9.4(54) 2_566 . . 2_566 ?
C21 C22 C23 C22 -1.8(13) . . . 2_566 ?
C26 C22 C23 C22 171.8(19) 2_566 . . 2_566 ?
C23 C22 C23 C22 0.000(1) 2_566 . . 2_566 ?
C21 C22 C23 C22 5.3(38) 2_566 . . 2_566 ?
C22 C22 C23 C22 0.0 2_566 . . 2_566 ?
C25 C22 C23 C25 0.000(4) 2_566 . . 2_566 ?
C24 C22 C23 C25 -163.5(69) 2_566 . . 2_566 ?
C21 C22 C23 C25 -174.7(28) . . . 2_566 ?
C26 C22 C23 C25 -1.1(21) 2_566 . . 2_566 ?
C23 C22 C23 C25 -172.9(22) 2_566 . . 2_566 ?
C21 C22 C23 C25 -167.7(40) 2_566 . . 2_566 ?
C22 C22 C23 C25 -172.9(22) 2_566 . . 2_566 ?
C21 C23 C24 C21 0.00(3) 2_566 . . 2_566 ?
C26 C23 C24 C21 -10.4(80) 2_566 . . 2_566 ?
C22 C23 C24 C21 -165.6(61) . . . 2_566 ?
C22 C23 C24 C21 -161.5(60) 2_566 . . 2_566 ?
C25 C23 C24 C21 -161.6(65) 2_566 . . 2_566 ?
C21 C23 C24 C22 161.5(60) 2_566 . . 2_566 ?
C26 C23 C24 C22 151.2(85) 2_566 . . 2_566 ?
C22 C23 C24 C22 -4.0(24) . . . 2_566 ?
C22 C23 C24 C22 0.0 2_566 . . 2_566 ?
C25 C23 C24 C22 -0.1(29) 2_566 . . 2_566 ?
C21 C23 C24 C25 165.8(59) 2_566 . . . ?
C26 C23 C24 C25 155.4(81) 2_566 . . . ?
C22 C23 C24 C25 0.2(24) . . . . ?
C22 C23 C24 C25 4.2(14) 2_566 . . . ?
C25 C23 C24 C25 4.2(36) 2_566 . . . ?
C21 C24 C25 C22 -1.5(30) 2_566 . . 2_566 ?
C22 C24 C25 C22 0.000(3) 2_566 . . 2_566 ?
C23 C24 C25 C22 -6.4(21) . . . 2_566 ?
C21 C24 C25 C26 5.4(37) 2_566 . . . ?
C22 C24 C25 C26 6.9(20) 2_566 . . . ?
C23 C24 C25 C26 0.5(25) . . . . ?
C21 C24 C25 C23 2.6(30) 2_566 . . 2_566 ?
C22 C24 C25 C23 4.1(18) 2_566 . . 2_566 ?
C23 C24 C25 C23 -2.3(20) . . . 2_566 ?
C22 C25 C26 C23 -1.2(22) 2_566 . . 2_566 ?
C24 C25 C26 C23 -6.1(26) . . . 2_566 ?
C23 C25 C26 C23 0.000(5) 2_566 . . 2_566 ?
C22 C25 C26 C21 2.9(20) 2_566 . . . ?
C24 C25 C26 C21 -2.1(23) . . . . ?
C23 C25 C26 C21 4.0(14) 2_566 . . . ?
C22 C25 C26 C22 0.000(5) 2_566 . . 2_566 ?
C24 C25 C26 C22 -4.9(14) . . . 2_566 ?
C23 C25 C26 C22 1.2(22) 2_566 . . 2_566 ?
C23 C21 C26 C23 0.00(3) 2_566 . . 2_566 ?
C24 C21 C26 C23 9.7(78) 2_566 . . 2_566 ?
C22 C21 C26 C23 19.9(54) . . . 2_566 ?
C22 C21 C26 C23 15.1(55) 2_566 . . 2_566 ?
C23 C21 C26 C25 -16.9(56) 2_566 . . . ?
C24 C21 C26 C25 -7.1(84) 2_566 . . . ?
C22 C21 C26 C25 3.0(21) . . . . ?
C22 C21 C26 C25 -1.8(12) 2_566 . . . ?
C23 C21 C26 C22 -15.1(55) 2_566 . . 2_566 ?
C24 C21 C26 C22 -5.4(79) 2_566 . . 2_566 ?
C22 C21 C26 C22 4.8(18) . . . 2_566 ?
C22 C21 C26 C22 0.000(2) 2_566 . . 2_566 ?
