#------------------------------------------------------------------------------
#$Date: 2022-01-25 12:17:23 +0200 (Tue, 25 Jan 2022) $
#$Revision: 272220 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/61/1566119.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_1566119
loop_
_publ_author_name
'Sabounchei, Seyyed Javad'
'Bagherjeri, Fateme Akhlaghi'
'Hosseinzadeh, Marjan'
'Boskovic, Colette'
'Gable, Robert W.'
_publ_contact_author_name
;
;
_publ_section_title
;
 X-ray crystal structure and spectral characterization of pseudo
 five-coordinate Hg(II) polymeric and four-coordinate binuclear complexes
 of an ambidentate sulfonium ylide
;
_journal_issue                   12
_journal_name_full               'Comptes Rendus Chimie'
_journal_page_first              1257
_journal_page_last               1263
_journal_paper_doi               10.1016/j.crci.2014.03.016
_journal_volume                  17
_journal_year                    2014
_chemical_formula_moiety         'C22 H28 Cl4 Hg2 O4 S2, 2(C2 H6 O S)'
_chemical_formula_sum            'C26 H40 Cl4 Hg2 O6 S4'
_chemical_formula_weight         1119.80
_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
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-07-11
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                110.370(4)
_cell_angle_beta                 96.693(3)
_cell_angle_gamma                90.526(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1329(3)
_cell_length_b                   12.4857(4)
_cell_length_c                   15.3870(7)
_cell_measurement_reflns_used    8301
_cell_measurement_temperature    130.00(10)
_cell_measurement_theta_max      30.0138
_cell_measurement_theta_min      2.7372
_cell_volume                     1809.94(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      130.00(10)
_diffrn_detector_area_resol_mean 10.2273
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -60.00   41.00   1.0000    8.0500
omega____ theta____ kappa____ phi______ frames
    -       13.6163  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
  2 omega   43.00  102.00   1.0000    8.0500
omega____ theta____ kappa____ phi______ frames
    -       13.6163 -178.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00   98.00   1.0000    8.0500
omega____ theta____ kappa____ phi______ frames
    -       13.6163 -178.0000 -120.0000 63

#__ type_ start__ end____ width___ exp.time_
  4 omega    0.00   90.00   1.0000    8.0500
omega____ theta____ kappa____ phi______ frames
    -       13.6163   37.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   28.00   1.0000    8.0500
omega____ theta____ kappa____ phi______ frames
    -      -13.6945  -99.0000 -120.0000 47
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0675678000
_diffrn_orient_matrix_UB_12      -0.0091603000
_diffrn_orient_matrix_UB_13      -0.0069154000
_diffrn_orient_matrix_UB_21      -0.0174478000
_diffrn_orient_matrix_UB_22      -0.0131107000
_diffrn_orient_matrix_UB_23      -0.0487163000
_diffrn_orient_matrix_UB_31      0.0105753000
_diffrn_orient_matrix_UB_32      0.0585395000
_diffrn_orient_matrix_UB_33      0.0060760000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17790
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         2.74
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.034
_exptl_absorpt_correction_T_max  0.637
_exptl_absorpt_correction_T_min  0.208
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.055
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.2703
_exptl_crystal_size_mid          0.0866
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         5.862
_refine_diff_density_min         -1.664
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         9370
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0560P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                7543
_reflns_number_total             9370
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            CRC-2014-17-1257.cif
_cod_data_source_block           fa-lsogau
_cod_original_cell_volume        1809.94(11)
_cod_database_code               1566119
_chemical_oxdiff_formula         'Hg2 S4 O6 Cl4 C26 H40'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.06088(2) 0.556631(17) 0.409486(16) 0.01780(7) Uani 1 1 d . . .
S1 S 0.00719(15) 0.79619(12) 0.57212(10) 0.0161(3) Uani 1 1 d . . .
Cl1 Cl 0.18708(15) 0.47337(12) 0.53016(11) 0.0218(3) Uani 1 1 d . . .
Cl2 Cl 0.0502(2) 0.38634(13) 0.27582(12) 0.0355(4) Uani 1 1 d . . .
O1 O -0.1574(4) 0.7999(3) 0.4186(3) 0.0210(9) Uani 1 1 d . . .
O2 O 0.0022(5) 0.6697(4) 0.0126(3) 0.0306(11) Uani 1 1 d . . .
C1 C 0.0546(6) 0.7401(5) 0.4557(4) 0.0185(12) Uani 1 1 d U . .
H1 H 0.1428 0.7753 0.4539 0.022 Uiso 1 1 calc R . .
C2 C -0.0495(6) 0.7668(4) 0.3916(4) 0.0158(12) Uani 1 1 d . . .
C3 C -0.0258(6) 0.7466(4) 0.2946(4) 0.0170(12) Uani 1 1 d . . .
C4 C 0.0911(7) 0.7017(5) 0.2590(5) 0.0237(14) Uani 1 1 d . . .
H4 H 0.1623 0.6899 0.3001 0.028 Uiso 1 1 calc R . .
C5 C 0.1055(7) 0.6742(5) 0.1656(5) 0.0254(14) Uani 1 1 d . . .
H5 H 0.1847 0.6422 0.1425 0.030 Uiso 1 1 calc R . .
C6 C 0.0023(7) 0.6941(5) 0.1060(4) 0.0235(14) Uani 1 1 d . . .
C7 C -0.1107(7) 0.7468(5) 0.1420(4) 0.0207(13) Uani 1 1 d . . .
H7 H -0.1773 0.7670 0.1025 0.025 Uiso 1 1 calc R . .
C8 C -0.1256(6) 0.7693(5) 0.2337(4) 0.0188(12) Uani 1 1 d . . .
H8 H -0.2051 0.8010 0.2564 0.023 Uiso 1 1 calc R . .
C9 C 0.1148(9) 0.6153(7) -0.0284(5) 0.0396(19) Uani 1 1 d . . .
H9A H 0.1013 0.6003 -0.0958 0.059 Uiso 1 1 calc R . .
H9B H 0.1253 0.5429 -0.0175 0.059 Uiso 1 1 calc R . .
H9C H 0.1950 0.6654 0.0001 0.059 Uiso 1 1 calc R . .
C10 C 0.0158(7) 0.9493(5) 0.6035(4) 0.0207(13) Uani 1 1 d . . .
H10A H 0.0998 0.9738 0.5886 0.031 Uiso 1 1 calc R . .
H10B H 0.0112 0.9855 0.6707 0.031 Uiso 1 1 calc R . .
H10C H -0.0589 0.9721 0.5684 0.031 Uiso 1 1 calc R . .
C11 C 0.1562(7) 0.7820(5) 0.6409(4) 0.0218(13) Uani 1 1 d . . .
H11A H 0.2310 0.8217 0.6277 0.033 Uiso 1 1 calc R . .
H11B H 0.1735 0.7008 0.6253 0.033 Uiso 1 1 calc R . .
H11C H 0.1459 0.8158 0.7074 0.033 Uiso 1 1 calc R . .
Hg2 Hg 0.43576(2) 0.133990(18) 0.585937(16) 0.01889(8) Uani 1 1 d . . .
Cl3 Cl 0.31150(15) -0.05492(12) 0.46693(12) 0.0245(3) Uani 1 1 d . . .
Cl4 Cl 0.4481(2) 0.08034(17) 0.72040(14) 0.0426(5) Uani 1 1 d . . .
S2 S 0.49314(15) 0.23233(12) 0.42252(10) 0.0168(3) Uani 1 1 d . . .
O3 O 0.6599(4) 0.3664(3) 0.5799(3) 0.0211(9) Uani 1 1 d . . .
O4 O 0.4381(5) 0.6011(4) 0.9681(3) 0.0289(11) Uani 1 1 d . . .
C12 C 0.4462(6) 0.2777(5) 0.5384(5) 0.0210(14) Uani 1 1 d . . .
H12 H 0.3590 0.3147 0.5400 0.025 Uiso 1 1 calc R . .
C13 C 0.5502(6) 0.3575(5) 0.6033(4) 0.0168(12) Uani 1 1 d . . .
C14 C 0.5201(6) 0.4230(5) 0.7000(4) 0.0159(12) Uani 1 1 d . . .
C15 C 0.3927(6) 0.4157(5) 0.7269(4) 0.0205(13) Uani 1 1 d . . .
H15 H 0.3233 0.3683 0.6832 0.025 Uiso 1 1 calc R . .
C16 C 0.3699(7) 0.4767(5) 0.8154(5) 0.0248(14) Uani 1 1 d . . .
H16 H 0.2837 0.4728 0.8329 0.030 Uiso 1 1 calc R . .
C17 C 0.4720(7) 0.5457(5) 0.8816(5) 0.0258(15) Uani 1 1 d . . .
C18 C 0.5972(7) 0.5546(5) 0.8543(4) 0.0220(14) Uani 1 1 d . . .
H18 H 0.6664 0.6025 0.8979 0.026 Uiso 1 1 calc R . .
C19 C 0.6205(7) 0.4936(5) 0.7638(5) 0.0228(14) Uani 1 1 d . . .
H19 H 0.7055 0.5001 0.7453 0.027 Uiso 1 1 calc R . .
C20 C 0.5383(8) 0.6771(6) 1.0354(5) 0.0350(18) Uani 1 1 d . . .
H20A H 0.5039 0.7094 1.0956 0.052 Uiso 1 1 calc R . .
H20B H 0.5621 0.7391 1.0139 0.052 Uiso 1 1 calc R . .
H20C H 0.6173 0.6348 1.0427 0.052 Uiso 1 1 calc R . .
C21 C 0.3445(6) 0.1578(5) 0.3535(5) 0.0245(14) Uani 1 1 d . . .
H21A H 0.2700 0.2081 0.3662 0.037 Uiso 1 1 calc R . .
H21B H 0.3263 0.0899 0.3691 0.037 Uiso 1 1 calc R . .
H21C H 0.3555 0.1344 0.2871 0.037 Uiso 1 1 calc R . .
C22 C 0.4850(7) 0.3586(5) 0.3923(5) 0.0228(14) Uani 1 1 d . . .
H22A H 0.5629 0.4100 0.4246 0.034 Uiso 1 1 calc R . .
H22B H 0.4039 0.3973 0.4112 0.034 Uiso 1 1 calc R . .
H22C H 0.4838 0.3373 0.3246 0.034 Uiso 1 1 calc R . .
S3 S 0.90046(17) 0.91424(14) 0.83359(12) 0.0258(4) Uani 1 1 d . . .
O5 O 1.0468(5) 0.9464(4) 0.8538(4) 0.0397(13) Uani 1 1 d . . .
C23 C 0.8605(8) 0.8497(6) 0.9133(5) 0.0319(16) Uani 1 1 d . . .
H23A H 0.9073 0.7787 0.9026 0.048 Uiso 1 1 calc R . .
H23B H 0.7643 0.8322 0.9042 0.048 Uiso 1 1 calc R . .
H23C H 0.8878 0.9021 0.9773 0.048 Uiso 1 1 calc R . .
C24 C 0.8168(8) 1.0445(5) 0.8806(6) 0.0380(19) Uani 1 1 d . . .
H24A H 0.8466 1.0797 0.9478 0.057 Uiso 1 1 calc R . .
H24B H 0.7205 1.0273 0.8705 0.057 Uiso 1 1 calc R . .
H24C H 0.8379 1.0974 0.8492 0.057 Uiso 1 1 calc R . .
S4 S 0.40130(17) 0.87128(13) 0.82752(11) 0.0231(3) Uani 1 1 d . . .
O6 O 0.5452(5) 0.8580(5) 0.8559(4) 0.0380(13) Uani 1 1 d . . .
C25 C 0.3590(7) 1.0078(5) 0.9011(5) 0.0279(15) Uani 1 1 d . . .
H25A H 0.3775 1.0136 0.9665 0.042 Uiso 1 1 calc R . .
H25B H 0.2642 1.0176 0.8862 0.042 Uiso 1 1 calc R . .
H25C H 0.4120 1.0675 0.8910 0.042 Uiso 1 1 calc R . .
C26 C 0.3063(8) 0.7882(6) 0.8745(6) 0.0353(17) Uani 1 1 d . . .
H26A H 0.3186 0.7067 0.8425 0.053 Uiso 1 1 calc R . .
H26B H 0.2119 0.8032 0.8652 0.053 Uiso 1 1 calc R . .
H26C H 0.3362 0.8091 0.9414 0.053 Uiso 1 1 calc R . .
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'
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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 -1 0 0.0300 -0.0000 -1.0000 -0.0000 0.0092 0.0131 -0.0585
0 1 0 0.0300 0.0000 1.0000 0.0000 -0.0092 -0.0131 0.0585
-1 0 0 0.1300 -1.0000 -0.0000 0.0000 -0.0676 0.0174 -0.0106
1 0 0 0.1300 1.0000 0.0000 -0.0000 0.0676 -0.0174 0.0106
0 0 -1 0.0300 -0.0000 -0.0000 -1.0000 0.0069 0.0487 -0.0061
0 0 1 0.0300 0.0000 0.0000 1.0000 -0.0069 -0.0487 0.0061
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
Cl1 Hg1 Cl1 91.03(4) . 2_566
Cl2 Hg1 Cl1 96.97(6) . .
Cl2 Hg1 Cl1 99.04(6) . 2_566
C1 Hg1 Cl1 93.90(17) . 2_566
C1 Hg1 Cl1 115.91(17) . .
C1 Hg1 Cl2 144.39(17) . .
C10 S1 C1 105.5(3) . .
C11 S1 C1 101.3(3) . .
C11 S1 C10 98.8(3) . .
Hg1 Cl1 Hg1 88.97(4) . 2_566
C6 O2 C9 117.6(5) . .
Hg1 C1 H1 110.4 . .
S1 C1 Hg1 110.6(3) . .
S1 C1 H1 110.4 . .
C2 C1 Hg1 107.1(4) . .
C2 C1 S1 107.9(4) . .
C2 C1 H1 110.4 . .
O1 C2 C1 119.8(6) . .
O1 C2 C3 121.0(5) . .
C3 C2 C1 119.1(5) . .
C4 C3 C2 123.1(5) . .
C8 C3 C2 118.9(5) . .
C8 C3 C4 117.9(6) . .
C3 C4 H4 119.1 . .
C5 C4 C3 121.7(6) . .
C5 C4 H4 119.1 . .
C4 C5 H5 120.5 . .
C4 C5 C6 118.9(6) . .
C6 C5 H5 120.5 . .
O2 C6 C5 125.2(6) . .
O2 C6 C7 114.9(6) . .
C5 C6 C7 119.9(6) . .
C6 C7 H7 119.9 . .
C8 C7 C6 120.3(6) . .
C8 C7 H7 119.9 . .
C3 C8 H8 119.5 . .
C7 C8 C3 121.1(6) . .
C7 C8 H8 119.5 . .
O2 C9 H9A 109.5 . .
O2 C9 H9B 109.5 . .
O2 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
S1 C10 H10A 109.5 . .
S1 C10 H10B 109.5 . .
S1 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
S1 C11 H11A 109.5 . .
S1 C11 H11B 109.5 . .
S1 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Cl3 Hg2 Cl3 91.77(5) . 2_656
Cl4 Hg2 Cl3 97.07(7) . .
Cl4 Hg2 Cl3 96.50(6) . 2_656
C12 Hg2 Cl3 94.28(16) . 2_656
C12 Hg2 Cl3 116.53(17) . .
C12 Hg2 Cl4 144.29(17) . .
Hg2 Cl3 Hg2 88.23(5) . 2_656
C21 S2 C12 101.9(3) . .
C21 S2 C22 98.8(3) . .
C22 S2 C12 104.1(3) . .
C17 O4 C20 116.8(6) . .
Hg2 C12 H12 110.5 . .
S2 C12 Hg2 110.5(3) . .
S2 C12 H12 110.5 . .
C13 C12 Hg2 105.7(4) . .
C13 C12 S2 109.2(5) . .
C13 C12 H12 110.5 . .
O3 C13 C12 120.7(6) . .
O3 C13 C14 121.4(5) . .
C12 C13 C14 117.9(5) . .
C15 C14 C13 121.8(5) . .
C19 C14 C13 118.4(6) . .
C19 C14 C15 119.8(6) . .
C14 C15 H15 120.1 . .
C16 C15 C14 119.7(6) . .
C16 C15 H15 120.1 . .
C15 C16 H16 119.5 . .
C15 C16 C17 121.0(7) . .
C17 C16 H16 119.5 . .
O4 C17 C16 115.7(6) . .
O4 C17 C18 125.1(6) . .
C18 C17 C16 119.2(6) . .
C17 C18 H18 120.0 . .
C19 C18 C17 120.0(6) . .
C19 C18 H18 120.0 . .
C14 C19 H19 119.9 . .
C18 C19 C14 120.3(6) . .
C18 C19 H19 119.9 . .
O4 C20 H20A 109.5 . .
O4 C20 H20B 109.5 . .
O4 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
S2 C21 H21A 109.5 . .
S2 C21 H21B 109.5 . .
S2 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
S2 C22 H22A 109.5 . .
S2 C22 H22B 109.5 . .
S2 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 S3 C23 107.8(4) . .
O5 S3 C24 106.6(3) . .
C23 S3 C24 97.6(4) . .
S3 C23 H23A 109.5 . .
S3 C23 H23B 109.5 . .
S3 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
S3 C24 H24A 109.5 . .
S3 C24 H24B 109.5 . .
S3 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O6 S4 C25 107.5(3) . .
O6 S4 C26 106.9(4) . .
C25 S4 C26 97.0(4) . .
S4 C25 H25A 109.5 . .
S4 C25 H25B 109.5 . .
S4 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
S4 C26 H26A 109.5 . .
S4 C26 H26B 109.5 . .
S4 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl1 2.8433(16) 2_566
Hg1 Cl1 2.6417(15) .
Hg1 Cl2 2.3795(15) .
Hg1 C1 2.153(5) .
S1 C1 1.806(7) .
S1 C10 1.800(6) .
S1 C11 1.787(6) .
Cl1 Hg1 2.8433(16) 2_566
O1 C2 1.238(7) .
O2 C6 1.361(8) .
O2 C9 1.430(9) .
C1 H1 1.0000 .
C1 C2 1.479(8) .
C2 C3 1.474(9) .
C3 C4 1.402(8) .
C3 C8 1.397(8) .
C4 H4 0.9500 .
C4 C5 1.382(9) .
C5 H5 0.9500 .
C5 C6 1.392(9) .
C6 C7 1.399(9) .
C7 H7 0.9500 .
C7 C8 1.366(9) .
C8 H8 0.9500 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
Hg2 Cl3 2.8579(15) 2_656
Hg2 Cl3 2.6274(15) .
Hg2 Cl4 2.3772(18) .
Hg2 C12 2.166(6) .
Cl3 Hg2 2.8579(15) 2_656
S2 C12 1.796(7) .
S2 C21 1.782(6) .
S2 C22 1.791(6) .
O3 C13 1.223(7) .
O4 C17 1.356(8) .
O4 C20 1.434(8) .
C12 H12 1.0000 .
C12 C13 1.465(8) .
C13 C14 1.497(8) .
C14 C15 1.411(9) .
C14 C19 1.387(8) .
C15 H15 0.9500 .
C15 C16 1.358(9) .
C16 H16 0.9500 .
C16 C17 1.406(9) .
C17 C18 1.396(10) .
C18 H18 0.9500 .
C18 C19 1.384(9) .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
S3 O5 1.500(5) .
S3 C23 1.765(8) .
S3 C24 1.799(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
S4 O6 1.500(5) .
S4 C25 1.776(6) .
S4 C26 1.786(8) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
