#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/49/1504966.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_1504966
loop_
_publ_author_name
'Chen, Xiaoqiang'
'Nam, Seong-Won'
'Jou, Min Jung'
'Kim, Youngmee'
'Kim, Sung-Jin'
'Park, Sungsu'
'Yoon, Juyoung'
_publ_section_title
;
 Hg2+ selective fluorescent and colorimetric sensor: its crystal structure
 and application to bioimaging.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5235
_journal_page_last               5238
_journal_paper_doi               10.1021/ol8022598
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C52 H48 Cl4 Hg2 N4 O4 S2'
_chemical_formula_weight         1400.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 121.63(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.754(5)
_cell_length_b                   15.233(3)
_cell_length_c                   18.813(4)
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.39
_cell_measurement_theta_min      2.37
_cell_volume                     6040(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16153
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    5.365
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.405
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.203
_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     321
_refine_ls_number_reflns         5830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1240P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2218
_reflns_number_gt                2985
_reflns_number_total             5830
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol8022598_si_002.cif
_cod_data_source_block           yk869sadc2c
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6040(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1504966
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8674(4) 1.0615(7) 0.1080(6) 0.042(2) Uani 1 1 d .
C2 C 0.8056(4) 1.0587(7) 0.0237(6) 0.046(2) Uani 1 1 d .
C3 C 0.7800(5) 1.1358(8) -0.0230(7) 0.067(3) Uani 1 1 d .
H3 H 0.8031 1.1875 -0.0034 0.081 Uiso 1 1 calc R
C4 C 0.7236(5) 1.1381(7) -0.0944(8) 0.067(3) Uani 1 1 d .
H4 H 0.7074 1.1902 -0.1239 0.081 Uiso 1 1 calc R
C5 C 0.6892(5) 1.0582(9) -0.1237(7) 0.067(3) Uani 1 1 d .
H5 H 0.6507 1.0573 -0.1743 0.080 Uiso 1 1 calc R
C6 C 0.7120(4) 0.9830(7) -0.0783(6) 0.046(2) Uani 1 1 d .
H6 H 0.6880 0.9319 -0.0971 0.056 Uiso 1 1 calc R
C7 C 0.7711(4) 0.9814(6) -0.0039(5) 0.037(2) Uani 1 1 d .
C8 C 0.7950(4) 0.8974(6) 0.0425(5) 0.039(2) Uani 1 1 d .
C9 C 0.8449(4) 0.8514(7) 0.0434(5) 0.041(2) Uani 1 1 d .
C10 C 0.8769(4) 0.8799(7) 0.0024(6) 0.046(2) Uani 1 1 d .
H10 H 0.8638 0.9318 -0.0281 0.055 Uiso 1 1 calc R
C11 C 0.9257(4) 0.8340(8) 0.0065(6) 0.048(3) Uani 1 1 d .
C12 C 0.9441(4) 0.7541(7) 0.0484(6) 0.048(2) Uani 1 1 d .
C13 C 0.9124(5) 0.7233(7) 0.0882(6) 0.047(2) Uani 1 1 d .
H13 H 0.9248 0.6707 0.1177 0.056 Uiso 1 1 calc R
C14 C 0.8639(4) 0.7704(6) 0.0834(5) 0.037(2) Uani 1 1 d .
C15 C 0.7866(4) 0.7801(7) 0.1203(5) 0.043(2) Uani 1 1 d .
C16 C 0.7599(4) 0.7380(7) 0.1608(5) 0.045(2) Uani 1 1 d .
H16 H 0.7752 0.6835 0.1856 0.054 Uiso 1 1 calc R
C17 C 0.7114(4) 0.7762(7) 0.1642(5) 0.041(2) Uani 1 1 d .
C18 C 0.6894(4) 0.8634(7) 0.1261(6) 0.049(3) Uani 1 1 d .
C19 C 0.7162(4) 0.9010(7) 0.0862(5) 0.041(2) Uani 1 1 d .
H19 H 0.7022 0.9560 0.0617 0.049 Uiso 1 1 calc R
C20 C 0.7657(4) 0.8579(6) 0.0809(5) 0.032(2) Uani 1 1 d .
C21 C 0.9590(5) 0.8704(8) -0.0341(7) 0.064(3) Uani 1 1 d .
H21A H 0.9415 0.9269 -0.0576 0.096 Uiso 1 1 calc R
H21B H 0.9534 0.8314 -0.0775 0.096 Uiso 1 1 calc R
H21C H 1.0034 0.8764 0.0068 0.096 Uiso 1 1 calc R
C22 C 1.0166(6) 0.6239(9) 0.0934(8) 0.081(4) Uani 1 1 d .
H22A H 0.9851 0.5945 0.1008 0.097 Uiso 1 1 calc R
H22B H 1.0272 0.5859 0.0611 0.097 Uiso 1 1 calc R
C23 C 1.0733(7) 0.6427(10) 0.1746(11) 0.124(6) Uani 1 1 d .
H23A H 1.1016 0.6787 0.1669 0.186 Uiso 1 1 calc R
H23B H 1.0940 0.5886 0.2010 0.186 Uiso 1 1 calc R
H23C H 1.0614 0.6730 0.2090 0.186 Uiso 1 1 calc R
C24 C 0.6400(5) 0.9113(8) 0.1348(7) 0.064(3) Uani 1 1 d .
H24A H 0.6541 0.9165 0.1929 0.096 Uiso 1 1 calc R
H24B H 0.6008 0.8792 0.1064 0.096 Uiso 1 1 calc R
H24C H 0.6336 0.9688 0.1108 0.096 Uiso 1 1 calc R
C25 C 0.6966(6) 0.6504(9) 0.2329(8) 0.071(4) Uani 1 1 d .
H25A H 0.6597 0.6281 0.2326 0.085 Uiso 1 1 calc R
H25B H 0.7030 0.6139 0.1958 0.085 Uiso 1 1 calc R
C26 C 0.7510(7) 0.6429(11) 0.3160(9) 0.104(5) Uani 1 1 d .
H26A H 0.7847 0.6791 0.3212 0.156 Uiso 1 1 calc R
H26B H 0.7648 0.5828 0.3268 0.156 Uiso 1 1 calc R
H26C H 0.7400 0.6616 0.3556 0.156 Uiso 1 1 calc R
Cl1 Cl 1.06912(13) 1.2716(2) 0.23532(19) 0.0716(9) Uani 1 1 d .
Cl2 Cl 0.9063(4) 1.3556(6) 0.0285(4) 0.108(3) Uani 0.50 1 d P
Cl3 Cl 1.0000 1.4995(4) 0.2500 0.128(2) Uani 1 2 d S
Hg1 Hg 1.0000 1.12521(4) 0.2500 0.0546(3) Uani 1 2 d S
Hg2 Hg 0.96813(5) 1.36625(7) 0.17342(6) 0.0698(3) Uani 0.50 1 d P
N1 N 0.9914(4) 0.7078(7) 0.0499(6) 0.069(3) Uani 1 1 d .
N2 N 0.6835(4) 0.7392(6) 0.2009(5) 0.054(2) Uani 1 1 d .
O1 O 0.8711(3) 1.0292(5) 0.1692(4) 0.059(2) Uani 1 1 d .
O4 O 0.8348(3) 0.7359(4) 0.1210(4) 0.0462(16) Uani 1 1 d .
S1 S 0.92880(14) 1.1121(2) 0.10485(18) 0.0674(9) Uani 1 1 d .
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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 '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
O1 C1 C2 121.0(9) . .
O1 C1 S1 125.7(7) . .
C2 C1 S1 113.4(7) . .
C7 C2 C3 119.2(9) . .
C7 C2 C1 120.0(9) . .
C3 C2 C1 120.5(9) . .
C4 C3 C2 122.9(11) . .
C4 C3 H3 118.6 . .
C2 C3 H3 118.6 . .
C3 C4 C5 117.7(10) . .
C3 C4 H4 121.2 . .
C5 C4 H4 121.2 . .
C6 C5 C4 120.7(10) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C7 121.0(10) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C2 C7 C6 118.5(9) . .
C2 C7 C8 122.3(8) . .
C6 C7 C8 119.2(8) . .
C20 C8 C9 117.8(8) . .
C20 C8 C7 121.3(8) . .
C9 C8 C7 120.7(8) . .
C14 C9 C8 119.4(8) . .
C14 C9 C10 115.8(9) . .
C8 C9 C10 124.8(9) . .
C11 C10 C9 122.6(10) . .
C11 C10 H10 118.7 . .
C9 C10 H10 118.7 . .
C10 C11 C12 119.7(9) . .
C10 C11 C21 119.4(10) . .
C12 C11 C21 120.9(9) . .
N1 C12 C11 119.2(9) . .
N1 C12 C13 122.0(10) . .
C11 C12 C13 118.9(9) . .
C14 C13 C12 120.3(9) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
O4 C14 C13 117.0(8) . .
O4 C14 C9 120.4(8) . .
C13 C14 C9 122.6(8) . .
C20 C15 O4 121.3(8) . .
C20 C15 C16 123.2(9) . .
O4 C15 C16 115.5(9) . .
C17 C16 C15 120.6(9) . .
C17 C16 H16 119.7 . .
C15 C16 H16 119.7 . .
N2 C17 C16 123.5(9) . .
N2 C17 C18 118.3(8) . .
C16 C17 C18 118.2(8) . .
C19 C18 C17 119.0(9) . .
C19 C18 C24 121.0(10) . .
C17 C18 C24 119.9(9) . .
C18 C19 C20 121.7(9) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C15 C20 C8 120.6(8) . .
C15 C20 C19 117.2(8) . .
C8 C20 C19 122.0(8) . .
C11 C21 H21A 109.5 . .
C11 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C11 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 N1 107.8(12) . .
C23 C22 H22A 110.1 . .
N1 C22 H22A 110.1 . .
C23 C22 H22B 110.1 . .
N1 C22 H22B 110.1 . .
H22A C22 H22B 108.5 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 N2 113.9(12) . .
C26 C25 H25A 108.8 . .
N2 C25 H25A 108.8 . .
C26 C25 H25B 108.8 . .
N2 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
Hg2 Cl1 Hg2 54.83(7) . 2_755
Hg2 Cl1 Hg1 89.56(8) . .
Hg2 Cl1 Hg1 86.33(8) 2_755 .
Hg2 Cl3 Hg2 62.32(16) . 2_755
S1 Hg1 S1 170.31(18) 2_755 .
S1 Hg1 Cl1 94.27(10) 2_755 2_755
S1 Hg1 Cl1 93.15(11) . 2_755
S1 Hg1 Cl1 93.15(11) 2_755 .
S1 Hg1 Cl1 94.27(10) . .
Cl1 Hg1 Cl1 79.98(12) 2_755 .
Cl2 Hg2 Cl3 125.1(2) . .
Cl2 Hg2 Hg2 175.9(2) . 2_755
Cl3 Hg2 Hg2 58.84(8) . 2_755
Cl2 Hg2 Cl1 112.1(2) . .
Cl3 Hg2 Cl1 105.64(10) . .
Hg2 Hg2 Cl1 66.12(8) 2_755 .
Cl2 Hg2 Cl1 117.7(2) . 2_755
Cl3 Hg2 Cl1 100.56(10) . 2_755
Hg2 Hg2 Cl1 59.05(7) 2_755 2_755
Cl1 Hg2 Cl1 89.31(12) . 2_755
C12 N1 C22 124.9(9) . .
C17 N2 C25 123.3(9) . .
C14 O4 C15 120.4(8) . .
C1 S1 Hg1 97.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.211(10) .
C1 C2 1.519(13) .
C1 S1 1.734(10) .
C2 C7 1.386(13) .
C2 C3 1.403(15) .
C3 C4 1.337(15) .
C3 H3 0.9300 .
C4 C5 1.420(16) .
C4 H4 0.9300 .
C5 C6 1.362(15) .
C5 H5 0.9300 .
C6 C7 1.397(13) .
C6 H6 0.9300 .
C7 C8 1.486(13) .
C8 C20 1.399(12) .
C8 C9 1.413(12) .
C9 C14 1.393(13) .
C9 C10 1.431(12) .
C10 C11 1.364(13) .
C10 H10 0.9300 .
C11 C12 1.391(14) .
C11 C21 1.491(13) .
C12 N1 1.356(12) .
C12 C13 1.417(13) .
C13 C14 1.360(12) .
C13 H13 0.9300 .
C14 O4 1.351(10) .
C15 C20 1.350(12) .
C15 O4 1.364(10) .
C15 C16 1.399(12) .
C16 C17 1.363(12) .
C16 H16 0.9300 .
C17 N2 1.331(11) .
C17 C18 1.473(14) .
C18 C19 1.362(12) .
C18 C24 1.506(13) .
C19 C20 1.438(12) .
C19 H19 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.46(2) .
C22 N1 1.469(14) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.437(17) .
C25 N2 1.447(14) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
Cl1 Hg2 2.575(3) .
Cl1 Hg2 2.745(3) 2_755
Cl1 Hg1 2.911(3) .
Cl2 Hg2 2.330(7) .
Cl3 Hg2 2.372(5) .
Cl3 Hg2 2.372(5) 2_755
Hg1 S1 2.357(3) 2_755
Hg1 S1 2.357(3) .
Hg1 Cl1 2.911(3) 2_755
Hg2 Hg2 2.454(2) 2_755
Hg2 Cl1 2.745(3) 2_755
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_4
O1 C1 C2 C7 -45.4(14) . .
S1 C1 C2 C7 133.4(8) . .
O1 C1 C2 C3 128.3(11) . .
S1 C1 C2 C3 -52.9(12) . .
C7 C2 C3 C4 -1.1(18) . .
C1 C2 C3 C4 -174.9(11) . .
C2 C3 C4 C5 -0.6(19) . .
C3 C4 C5 C6 2.7(18) . .
C4 C5 C6 C7 -3.0(17) . .
C3 C2 C7 C6 0.8(14) . .
C1 C2 C7 C6 174.6(8) . .
C3 C2 C7 C8 -179.5(9) . .
C1 C2 C7 C8 -5.7(13) . .
C5 C6 C7 C2 1.2(14) . .
C5 C6 C7 C8 -178.4(9) . .
C2 C7 C8 C20 112.6(10) . .
C6 C7 C8 C20 -67.7(12) . .
C2 C7 C8 C9 -72.5(11) . .
C6 C7 C8 C9 107.1(10) . .
C20 C8 C9 C14 -1.4(13) . .
C7 C8 C9 C14 -176.4(8) . .
C20 C8 C9 C10 175.8(8) . .
C7 C8 C9 C10 0.8(14) . .
C14 C9 C10 C11 -4.1(14) . .
C8 C9 C10 C11 178.6(9) . .
C9 C10 C11 C12 3.1(15) . .
C9 C10 C11 C21 -176.7(9) . .
C10 C11 C12 N1 178.0(9) . .
C21 C11 C12 N1 -2.1(15) . .
C10 C11 C12 C13 -1.8(15) . .
C21 C11 C12 C13 178.1(9) . .
N1 C12 C13 C14 -178.2(9) . .
C11 C12 C13 C14 1.6(14) . .
C12 C13 C14 O4 178.3(8) . .
C12 C13 C14 C9 -2.9(14) . .
C8 C9 C14 O4 0.2(13) . .
C10 C9 C14 O4 -177.3(8) . .
C8 C9 C14 C13 -178.6(8) . .
C10 C9 C14 C13 3.9(13) . .
C20 C15 C16 C17 -2.0(15) . .
O4 C15 C16 C17 179.8(8) . .
C15 C16 C17 N2 179.2(9) . .
C15 C16 C17 C18 -1.5(13) . .
N2 C17 C18 C19 -178.1(9) . .
C16 C17 C18 C19 2.6(13) . .
N2 C17 C18 C24 4.6(14) . .
C16 C17 C18 C24 -174.7(9) . .
C17 C18 C19 C20 -0.4(14) . .
C24 C18 C19 C20 176.9(9) . .
O4 C15 C20 C8 -2.8(13) . .
C16 C15 C20 C8 179.1(8) . .
O4 C15 C20 C19 -177.8(7) . .
C16 C15 C20 C19 4.1(14) . .
C9 C8 C20 C15 2.7(13) . .
C7 C8 C20 C15 177.7(8) . .
C9 C8 C20 C19 177.5(8) . .
C7 C8 C20 C19 -7.5(13) . .
C18 C19 C20 C15 -2.8(13) . .
C18 C19 C20 C8 -177.8(8) . .
Hg2 Cl1 Hg1 S1 -122.09(10) . 2_755
Hg2 Cl1 Hg1 S1 -67.31(10) 2_755 2_755
Hg2 Cl1 Hg1 S1 64.14(11) . .
Hg2 Cl1 Hg1 S1 118.92(11) 2_755 .
Hg2 Cl1 Hg1 Cl1 -28.31(4) . 2_755
Hg2 Cl1 Hg1 Cl1 26.47(4) 2_755 2_755
Hg2 Cl3 Hg2 Cl2 178.9(2) 2_755 .
Hg2 Cl3 Hg2 Cl1 -48.66(8) 2_755 .
Hg2 Cl3 Hg2 Cl1 43.61(6) 2_755 2_755
Hg2 Cl1 Hg2 Cl2 -176.0(2) 2_755 .
Hg1 Cl1 Hg2 Cl2 -90.2(2) . .
Hg2 Cl1 Hg2 Cl3 44.64(8) 2_755 .
Hg1 Cl1 Hg2 Cl3 130.46(8) . .
Hg1 Cl1 Hg2 Hg2 85.82(7) . 2_755
Hg2 Cl1 Hg2 Cl1 -56.14(10) 2_755 2_755
Hg1 Cl1 Hg2 Cl1 29.68(7) . 2_755
C11 C12 N1 C22 178.4(11) . .
C13 C12 N1 C22 -1.8(17) . .
C23 C22 N1 C12 -96.7(14) . .
C16 C17 N2 C25 -7.2(16) . .
C18 C17 N2 C25 173.5(10) . .
C26 C25 N2 C17 84.7(13) . .
C13 C14 O4 C15 178.7(8) . .
C9 C14 O4 C15 -0.1(12) . .
C20 C15 O4 C14 1.5(13) . .
C16 C15 O4 C14 179.7(7) . .
O1 C1 S1 Hg1 -13.3(10) . .
C2 C1 S1 Hg1 168.0(7) . .
S1 Hg1 S1 C1 63.9(4) 2_755 .
Cl1 Hg1 S1 C1 -76.0(4) 2_755 .
Cl1 Hg1 S1 C1 -156.2(4) . .
