#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/38/7153832.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_7153832
loop_
_publ_author_name
'Botha, F.'
'Böhm, S'
'Dvořáková, H'
'Eigner, V.'
'Lhoták, P'
_publ_section_title
;
 Mercuration of thiacalix[4]arenes in the cone and 1,3-alternate
 conformations.
;
_journal_issue                   28
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              5136
_journal_page_last               5143
_journal_paper_doi               10.1039/c4ob00799a
_journal_volume                  12
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H39 Cl1 Hg1 O4 S4'
_chemical_formula_sum            'C36 H39 Cl Hg O4 S4'
_chemical_formula_weight         900.01
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 97.027(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.6542(2)
_cell_length_b                   20.3405(4)
_cell_length_c                   16.8979(4)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    120
_cell_measurement_theta_max      67
_cell_measurement_theta_min      3
_cell_volume                     3634.47(13)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_pressure         101
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21312
_diffrn_reflns_theta_full        67.110
_diffrn_reflns_theta_max         67.110
_diffrn_reflns_theta_min         3.416
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.719
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.13
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.072
_refine_diff_density_max         2.43
_refine_diff_density_min         -1.09
_refine_ls_abs_structure_details 'Flack (1983), 5838 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.185(14)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9277
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         12344
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0426880
_refine_ls_shift/su_mean         0.0066840
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.329E+04 0.534E+04 0.341E+04 0.153E+04 409. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1324
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1324
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              23
_reflns_limit_k_min              -24
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                10366
_reflns_number_total             12397
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.48
_oxford_diffrn_Wilson_scale      0.25
_oxford_refine_ls_r_factor_ref   0.0606
_oxford_refine_ls_scale          2.380(13)
_oxford_reflns_number_all        12345
_oxford_reflns_threshold_expression_ref I>0.0\s(I)
_cod_data_source_file            c4ob00799a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7153832--7153834.cif.'
_cod_original_cell_volume        3634.46(13)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C36 H39 Cl1 Hg1 O4 S4'
_cod_database_code               7153832
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
CONT ENANTIO 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   6,X'S) H   (  61,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  30,X'S) H   ( 302,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 312,X'S) H   ( 311,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 323,X'S) H   ( 321,X'S) 
RIDE C   (  34,X'S) H   ( 342,X'S) H   ( 341,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 363,X'S) H   ( 361,X'S) 
RIDE C   (  38,X'S) H   ( 382,X'S) H   ( 381,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 403,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) H   ( 422,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  44,X'S) H   ( 443,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 106,X'S) H   (1061,X'S) 
RIDE C   ( 110,X'S) H   (1101,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) H   (1302,X'S) 
RIDE C   ( 131,X'S) H   (1312,X'S) H   (1311,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) H   (1323,X'S) 
RIDE C   ( 134,X'S) H   (1341,X'S) H   (1342,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1363,X'S) H   (1362,X'S) H   (1361,X'S) 
RIDE C   ( 138,X'S) H   (1382,X'S) H   (1381,X'S) 
RIDE C   ( 139,X'S) H   (1392,X'S) H   (1391,X'S) 
RIDE C   ( 140,X'S) H   (1402,X'S) H   (1401,X'S) H   (1403,X'S) 
RIDE C   ( 142,X'S) H   (1421,X'S) H   (1422,X'S) 
RIDE C   ( 143,X'S) H   (1432,X'S) H   (1431,X'S) 
RIDE C   ( 144,X'S) H   (1443,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 230,X'S) H   (2302,X'S) H   (2301,X'S) 
RIDE C   ( 231,X'S) H   (2311,X'S) H   (2312,X'S) 
RIDE C   ( 232,X'S) H   (2323,X'S) H   (2321,X'S) H   (2322,X'S) 
RIDE C   ( 238,X'S) H   (2381,X'S) H   (2382,X'S) 
RIDE C   ( 239,X'S) H   (2391,X'S) H   (2392,X'S) 
RIDE C   ( 240,X'S) H   (2403,X'S) H   (2402,X'S) H   (2401,X'S) 
RIDE C   ( 338,X'S) H   (3381,X'S) H   (3382,X'S) 
RIDE C   ( 339,X'S) H   (3392,X'S) H   (3391,X'S) 
RIDE C   ( 340,X'S) H   (3403,X'S) H   (3402,X'S) H   (3401,X'S) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.420000 , 0.050000 = O(29) TO C(30) 
DISTANCE 1.540000 , 0.050000 = C(30) TO C(31) 
DISTANCE 1.540000 , 0.050000 = C(31) TO C(32) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(30) TO C(31) 
ANGLE 109.000000 , 1.000000 = C(30) TO C(31) TO C(32) 
U(IJ)'S  0.0, 0.010000 = C(30) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(31) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(32) TO O(29) 
DISTANCE 1.420000 , 0.050000 = O(29) TO C(230) 
DISTANCE 1.540000 , 0.050000 = C(230) TO C(231) 
DISTANCE 1.540000 , 0.050000 = C(231) TO C(232) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(230) TO C(231) 
ANGLE 109.000000 , 1.000000 = C(230) TO C(231) TO C(232) 
U(IJ)'S  0.0, 0.010000 = C(230) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(231) TO O(29) 
U(IJ)'S  0.0, 0.010000 = C(232) TO O(29) 
DISTANCE 1.420000 , 0.050000 = O(37) TO C(38) 
DISTANCE 1.540000 , 0.050000 = C(38) TO C(39) 
DISTANCE 1.540000 , 0.050000 = C(39) TO C(40) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(38) TO C(39) 
ANGLE 109.000000 , 1.000000 = C(38) TO C(39) TO C(40) 
U(IJ)'S  0.0, 0.010000 = C(38) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(39) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(40) TO O(37) 
DISTANCE 1.420000 , 0.050000 = O(37) TO C(238) 
DISTANCE 1.540000 , 0.050000 = C(238) TO C(239) 
DISTANCE 1.540000 , 0.050000 = C(239) TO C(240) 
ANGLE 109.000000 , 1.000000 = O(37) TO C(238) TO C(239) 
ANGLE 109.000000 , 1.000000 = C(238) TO C(239) TO C(240) 
U(IJ)'S  0.0, 0.010000 = C(238) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(239) TO O(37) 
U(IJ)'S  0.0, 0.010000 = C(240) TO O(37) 
DISTANCE 1.420000 , 0.050000 = O(137) TO C(138) 
DISTANCE 1.540000 , 0.050000 = C(138) TO C(139) 
DISTANCE 1.540000 , 0.050000 = C(139) TO C(140) 
ANGLE 109.000000 , 1.000000 = O(137) TO C(138) TO C(139) 
ANGLE 109.000000 , 1.000000 = C(138) TO C(139) TO C(140) 
U(IJ)'S  0.0, 0.010000 = C(138) TO O(137) 
U(IJ)'S  0.0, 0.010000 = C(139) TO O(137) 
U(IJ)'S  0.0, 0.010000 = C(140) TO O(137) 
DISTANCE 1.420000 , 0.050000 = O(337) TO C(338) 
DISTANCE 1.540000 , 0.050000 = C(338) TO C(339) 
DISTANCE 1.540000 , 0.050000 = C(339) TO C(340) 
ANGLE 109.000000 , 1.000000 = O(337) TO C(338) TO C(339) 
ANGLE 109.000000 , 1.000000 = C(338) TO C(339) TO C(340) 
U(IJ)'S  0.0, 0.010000 = C(338) TO O(337) 
U(IJ)'S  0.0, 0.010000 = C(339) TO O(337) 
U(IJ)'S  0.0, 0.010000 = C(340) TO O(337) 
U(IJ)'S  0.0, 0.001000 = O(137) TO O(337) 
U(IJ)'S  0.0, 0.005000 = C(7) TO S(8) 
U(IJ)'S  0.0, 0.010000 = O(129) TO C(132) 
U(IJ)'S  0.0, 0.010000 = C(101) TO C(124) 
U(IJ)'S  0.0, 0.010000 = C(105) TO C(106) 
U(IJ)'S  0.0, 0.010000 = O(33) TO C(34) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5114(10) 0.4048(5) 0.9888(6) 0.0320 1.0000 Uani . . . .
S2 S 0.4198(3) 0.3961(2) 0.89507(15) 0.0424 1.0000 Uani . . . .
C3 C 0.3544(11) 0.4732(7) 0.8660(6) 0.0370 1.0000 Uani . . . .
C4 C 0.2295(11) 0.4759(7) 0.8350(6) 0.0385 1.0000 Uani . . . .
C5 C 0.1819(13) 0.5334(7) 0.7983(7) 0.0459 1.0000 Uani . . . .
C6 C 0.2500(13) 0.5884(6) 0.7993(7) 0.0470 1.0000 Uani . . . .
C7 C 0.3766(16) 0.5897(7) 0.8322(7) 0.0617 1.0000 Uani . U . .
S8 S 0.4675(5) 0.6602(2) 0.8233(2) 0.0666 1.0000 Uani . U . .
C9 C 0.5360(14) 0.6830(7) 0.9186(8) 0.0514 1.0000 Uani . . . .
C10 C 0.6621(13) 0.7114(7) 0.9228(8) 0.0489 1.0000 Uani . . . .
C11 C 0.7178(13) 0.7391(6) 0.9910(8) 0.0460 1.0000 Uani . . . .
C12 C 0.6581(11) 0.7371(5) 1.0608(8) 0.0382 1.0000 Uani . . . .
C13 C 0.5355(12) 0.7101(6) 1.0580(7) 0.0389 1.0000 Uani . . . .
S14 S 0.4630(4) 0.72101(17) 1.1453(2) 0.0544 1.0000 Uani . . . .
C15 C 0.3964(13) 0.6469(6) 1.1685(7) 0.0421 1.0000 Uani . . . .
C16 C 0.2746(14) 0.6478(8) 1.1956(8) 0.0572 1.0000 Uani . . . .
C17 C 0.2255(15) 0.5951(8) 1.2251(8) 0.0566 1.0000 Uani . . . .
C18 C 0.2880(14) 0.5360(8) 1.2280(8) 0.0532 1.0000 Uani . . . .
C19 C 0.4041(15) 0.5287(6) 1.2028(7) 0.0486 1.0000 Uani . . . .
S20 S 0.4874(4) 0.45482(16) 1.21910(17) 0.0507 1.0000 Uani . . . .
C21 C 0.5386(12) 0.4296(6) 1.1272(7) 0.0420 1.0000 Uani . . . .
C22 C 0.6569(12) 0.3991(8) 1.1371(7) 0.0509 1.0000 Uani . . . .
C23 C 0.7038(13) 0.3718(7) 1.0701(9) 0.0573 1.0000 Uani . . . .
C24 C 0.6306(14) 0.3735(6) 0.9970(8) 0.0535 1.0000 Uani . . . .
C25 C 0.4275(13) 0.5301(7) 0.8669(7) 0.0445 1.0000 Uani . . . .
C26 C 0.4762(11) 0.6818(5) 0.9853(7) 0.0322 1.0000 Uani . . . .
C27 C 0.4576(14) 0.5857(6) 1.1735(7) 0.0456 1.0000 Uani . . . .
C28 C 0.4669(11) 0.4332(5) 1.0525(7) 0.0373 1.0000 Uani . . . .
O29 O 0.5543(9) 0.5300(5) 0.9014(6) 0.0604 1.0000 Uani D U . .
C30 C 0.639(2) 0.5200(14) 0.8539(11) 0.0594 0.5521 Uani D U 2 1
C31 C 0.7669(19) 0.5288(14) 0.8985(11) 0.0552 0.5521 Uani D U 2 1
C32 C 0.864(2) 0.5283(15) 0.8410(15) 0.0669 0.5521 Uani D U 2 1
O33 O 0.3607(8) 0.6534(5) 0.9883(5) 0.0485 1.0000 Uani . U . .
C34 C 0.2588(12) 0.6963(6) 0.9620(9) 0.0470 1.0000 Uani . U . .
C35 C 0.1354(14) 0.6576(9) 0.9673(11) 0.0684 1.0000 Uani . . . .
C36 C 0.0247(17) 0.6985(11) 0.9227(14) 0.1031 1.0000 Uani . . . .
O37 O 0.5741(10) 0.5809(4) 1.1454(6) 0.0585 1.0000 Uani D U . .
C38 C 0.6860(19) 0.5913(9) 1.2136(10) 0.0576 0.6829 Uani D U 1 1
C39 C 0.8104(17) 0.5645(7) 1.1861(11) 0.0512 0.6829 Uani D U 1 1
C40 C 0.844(2) 0.6013(10) 1.1131(14) 0.0660 0.6829 Uani D U 1 1
O41 O 0.3523(7) 0.4643(4) 1.0441(5) 0.0403 1.0000 Uani . . . .
C42 C 0.2454(12) 0.4235(7) 1.0561(8) 0.0476 1.0000 Uani . . . .
C43 C 0.1298(13) 0.4647(8) 1.0444(8) 0.0570 1.0000 Uani . . . .
C44 C 0.0092(13) 0.4261(9) 1.0526(8) 0.0651 1.0000 Uani . . . .
Hg45 Hg 0.12268(5) 0.39232(8) 0.84436(3) 0.0475 1.0000 Uani . . . .
Cl46 Cl 0.0007(3) 0.30302(19) 0.8651(2) 0.0598 1.0000 Uani . . . .
C101 C -0.0220(12) 0.4626(6) 0.5133(7) 0.0420 1.0000 Uani . U . .
S102 S 0.0737(3) 0.4706(2) 0.60642(18) 0.0471 1.0000 Uani . . . .
C103 C 0.1378(12) 0.3908(8) 0.6339(6) 0.0477 1.0000 Uani . . . .
C104 C 0.2651(11) 0.3929(9) 0.6679(6) 0.0460 1.0000 Uani . . . .
C105 C 0.3210(14) 0.3358(7) 0.7017(7) 0.0503 1.0000 Uani . U . .
C106 C 0.2433(15) 0.2787(7) 0.7027(7) 0.0572 1.0000 Uani . U . .
C107 C 0.1208(13) 0.2787(7) 0.6652(7) 0.0496 1.0000 Uani . . . .
S108 S 0.0331(5) 0.2046(2) 0.6763(2) 0.0701 1.0000 Uani . . . .
C109 C -0.0398(13) 0.1818(5) 0.5782(8) 0.0431 1.0000 Uani . . . .
C110 C -0.1574(14) 0.1562(6) 0.5759(8) 0.0482 1.0000 Uani . . . .
C111 C -0.2166(13) 0.1293(6) 0.5034(8) 0.0488 1.0000 Uani . . . .
C112 C -0.1569(13) 0.1303(6) 0.4380(8) 0.0480 1.0000 Uani . . . .
C113 C -0.0398(13) 0.1573(5) 0.4383(8) 0.0436 1.0000 Uani . . . .
S114 S 0.0386(4) 0.14587(17) 0.3542(2) 0.0522 1.0000 Uani . . . .
C115 C 0.1093(13) 0.2244(7) 0.3306(7) 0.0452 1.0000 Uani . . . .
C116 C 0.2222(14) 0.2191(7) 0.3056(7) 0.0492 1.0000 Uani . . . .
C117 C 0.2797(15) 0.2770(7) 0.2759(8) 0.0541 1.0000 Uani . . . .
C118 C 0.2125(15) 0.3345(6) 0.2721(8) 0.0536 1.0000 Uani . . . .
C119 C 0.0943(14) 0.3364(6) 0.2994(7) 0.0449 1.0000 Uani . . . .
S120 S 0.0097(4) 0.41295(17) 0.28216(18) 0.0548 1.0000 Uani . . . .
C121 C -0.0472(14) 0.4365(5) 0.3712(7) 0.0430 1.0000 Uani . . . .
C122 C -0.1660(14) 0.4671(7) 0.3688(8) 0.0521 1.0000 Uani . . . .
C123 C -0.2061(14) 0.4951(6) 0.4303(9) 0.0546 1.0000 Uani . . . .
C124 C -0.1372(12) 0.4914(6) 0.5055(8) 0.0453 1.0000 Uani . U . .
C125 C 0.0669(15) 0.3356(7) 0.6336(7) 0.0519 1.0000 Uani . . . .
C126 C 0.0219(13) 0.1822(6) 0.5086(9) 0.0479 1.0000 Uani . . . .
C127 C 0.0363(14) 0.2817(6) 0.3283(7) 0.0459 1.0000 Uani . . . .
C128 C 0.0287(11) 0.4344(5) 0.4447(6) 0.0341 1.0000 Uani . . . .
O129 O -0.0533(11) 0.3356(5) 0.6002(6) 0.0708 1.0000 Uani . U . .
C130 C -0.1408(16) 0.3470(11) 0.6510(9) 0.0908 1.0000 Uani . . . .
C131 C -0.2674(17) 0.3380(10) 0.6035(11) 0.0886 1.0000 Uani . . . .
C132 C -0.3659(17) 0.3595(9) 0.6507(10) 0.0951 1.0000 Uani . U . .
O133 O 0.1392(9) 0.2118(4) 0.5112(6) 0.0519 1.0000 Uani . . . .
C134 C 0.2473(15) 0.1676(8) 0.5379(13) 0.0701 1.0000 Uani . . . .
C135 C 0.3651(15) 0.2049(9) 0.5389(10) 0.0751 1.0000 Uani . . . .
C136 C 0.4783(18) 0.1693(12) 0.5713(14) 0.1072 1.0000 Uani . . . .
O137 O -0.0871(11) 0.2871(6) 0.3495(7) 0.0390 0.7298 Uani D U 3 1
C138 C -0.1882(14) 0.2757(8) 0.2871(8) 0.0424 0.7298 Uani D U 3 1
C139 C -0.3102(15) 0.3026(8) 0.3114(9) 0.0503 0.7298 Uani D U 3 1
C140 C -0.3563(17) 0.2638(9) 0.3773(10) 0.0533 0.7298 Uani D U 3 1
O141 O 0.1410(7) 0.4036(4) 0.4550(4) 0.0404 1.0000 Uani . . . .
C142 C 0.2481(13) 0.4438(7) 0.4441(8) 0.0474 1.0000 Uani . . . .
C143 C 0.3649(12) 0.4018(10) 0.4565(8) 0.0658 1.0000 Uani . . . .
C144 C 0.4801(15) 0.4400(11) 0.4450(10) 0.0818 1.0000 Uani . . . .
Hg145 Hg 0.37391(7) 0.47460(9) 0.65680(4) 0.0447 0.7278 Uani . . 4 1
Cl146 Cl 0.4993(5) 0.5636(2) 0.6340(3) 0.0794 1.0000 Uani . . . .
Hg147 Hg 0.34695(18) 0.14343(11) 0.33464(10) 0.0544 0.2722 Uani . . 4 2
C230 C 0.633(3) 0.4964(15) 0.8320(13) 0.0620 0.4479 Uani D U 2 2
C231 C 0.787(2) 0.4889(11) 0.8664(16) 0.0607 0.4479 Uani D U 2 2
C232 C 0.848(2) 0.5582(14) 0.8772(19) 0.0629 0.4479 Uani D U 2 2
C238 C 0.683(3) 0.5946(18) 1.1708(17) 0.0586 0.3171 Uani D U 1 2
C239 C 0.769(3) 0.5704(17) 1.114(2) 0.0591 0.3171 Uani D U 1 2
C240 C 0.900(3) 0.5899(16) 1.146(3) 0.0574 0.3171 Uani D U 1 2
O337 O -0.044(3) 0.2896(14) 0.3805(15) 0.0389 0.2702 Uani D U 3 2
C338 C -0.165(3) 0.2834(19) 0.3362(14) 0.0349 0.2702 Uani D U 3 2
C339 C -0.267(3) 0.2883(19) 0.3945(14) 0.0375 0.2702 Uani D U 3 2
C340 C -0.396(3) 0.295(2) 0.347(2) 0.0405 0.2702 Uani D U 3 2
H61 H 0.2141 0.6266 0.7756 0.0512 1.0000 Uiso R . . .
H101 H 0.7048 0.7108 0.8778 0.0691 1.0000 Uiso R . . .
H111 H 0.7972 0.7584 0.9935 0.0593 1.0000 Uiso R . . .
H121 H 0.6974 0.7542 1.1084 0.0462 1.0000 Uiso R . . .
H342 H 0.2593 0.7349 0.9948 0.0561 1.0000 Uiso R . . .
H341 H 0.2628 0.7086 0.9069 0.0561 1.0000 Uiso R . . .
H351 H 0.1249 0.6502 1.0226 0.0851 1.0000 Uiso R . . .
H352 H 0.1404 0.6157 0.9410 0.0850 1.0000 Uiso R . . .
H362 H -0.0451 0.6964 0.9550 0.1470 1.0000 Uiso R . . .
H363 H 0.0532 0.7438 0.9179 0.1470 1.0000 Uiso R . . .
H361 H -0.0011 0.6801 0.8700 0.1470 1.0000 Uiso R . . .
H221 H 0.7037 0.3955 1.1871 0.0649 1.0000 Uiso R . . .
H231 H 0.7837 0.3533 1.0755 0.0681 1.0000 Uiso R . . .
H241 H 0.6623 0.3552 0.9522 0.0652 1.0000 Uiso R . . .
H421 H 0.2572 0.4059 1.1094 0.0650 1.0000 Uiso R . . .
H422 H 0.2372 0.3879 1.0173 0.0650 1.0000 Uiso R . . .
H431 H 0.1362 0.4980 1.0852 0.0651 1.0000 Uiso R . . .
H432 H 0.1227 0.4852 0.9925 0.0652 1.0000 Uiso R . . .
H443 H -0.0646 0.4536 1.0442 0.1130 1.0000 Uiso R . . .
H442 H 0.0162 0.4076 1.1051 0.1131 1.0000 Uiso R . . .
H441 H 0.0044 0.3913 1.0137 0.1132 1.0000 Uiso R . . .
H181 H 0.2511 0.4995 1.2490 0.0604 1.0000 Uiso R . . .
H171 H 0.1468 0.5978 1.2431 0.0619 1.0000 Uiso R . . .
H161 H 0.2298 0.6866 1.1936 0.0679 1.0000 Uiso R . . .
H1121 H -0.1987 0.1129 0.3913 0.0582 1.0000 Uiso R . . .
H1111 H -0.2964 0.1106 0.5017 0.0563 1.0000 Uiso R . . .
H1101 H -0.1985 0.1557 0.6214 0.0533 1.0000 Uiso R . . .
H1341 H 0.2476 0.1308 0.5017 0.0922 1.0000 Uiso R . . .
H1342 H 0.2399 0.1514 0.5912 0.0922 1.0000 Uiso R . . .
H1351 H 0.3567 0.2453 0.5679 0.0890 1.0000 Uiso R . . .
H1352 H 0.3785 0.2148 0.4845 0.0890 1.0000 Uiso R . . .
H1061 H 0.2762 0.2399 0.7270 0.0770 1.0000 Uiso R . . .
H1421 H 0.2390 0.4610 0.3905 0.0538 1.0000 Uiso R . . .
H1422 H 0.2548 0.4798 0.4816 0.0540 1.0000 Uiso R . . .
H1432 H 0.3551 0.3653 0.4199 0.0790 1.0000 Uiso R . . .
H1431 H 0.3751 0.3855 0.5110 0.0790 1.0000 Uiso R . . .
H1443 H 0.5511 0.4110 0.4542 0.1012 1.0000 Uiso R . . .
H1441 H 0.4723 0.4561 0.3912 0.1010 1.0000 Uiso R . . .
H1442 H 0.4917 0.4763 0.4817 0.1008 1.0000 Uiso R . . .
H1181 H 0.2450 0.3717 0.2507 0.0653 1.0000 Uiso R . . .
H1221 H -0.2169 0.4669 0.3200 0.0633 1.0000 Uiso R . . .
H1231 H -0.2833 0.5166 0.4234 0.0662 1.0000 Uiso R . . .
H1241 H -0.1702 0.5087 0.5505 0.0552 1.0000 Uiso R . . .
H382 H 0.6967 0.6388 1.2207 0.0629 0.6829 Uiso R . 1 1
H381 H 0.6675 0.5713 1.2637 0.0631 0.6829 Uiso R . 1 1
H391 H 0.8772 0.5667 1.2302 0.0470 0.6829 Uiso R . 1 1
H392 H 0.7952 0.5193 1.1703 0.0467 0.6829 Uiso R . 1 1
H403 H 0.9269 0.5869 1.1027 0.0861 0.6829 Uiso R . 1 1
H401 H 0.8477 0.6475 1.1243 0.0860 0.6829 Uiso R . 1 1
H402 H 0.7848 0.5935 1.0661 0.0859 0.6829 Uiso R . 1 1
H2403 H 0.9515 0.5577 1.1237 0.0850 0.3171 Uiso R . 1 2
H2402 H 0.9239 0.6334 1.1308 0.0850 0.3171 Uiso R . 1 2
H2401 H 0.9110 0.5863 1.2031 0.0849 0.3171 Uiso R . 1 2
H312 H 0.7708 0.5702 0.9275 0.0741 0.5521 Uiso R . 2 1
H311 H 0.7845 0.4928 0.9359 0.0740 0.5521 Uiso R . 2 1
H322 H 0.9476 0.5310 0.8695 0.1031 0.5521 Uiso R . 2 1
H323 H 0.8491 0.5657 0.8065 0.1030 0.5521 Uiso R . 2 1
H321 H 0.8559 0.4885 0.8102 0.1030 0.5521 Uiso R . 2 1
H2311 H 0.8305 0.4689 0.8253 0.0769 0.4479 Uiso R . 2 2
H2312 H 0.8009 0.4627 0.9144 0.0770 0.4479 Uiso R . 2 2
H2323 H 0.9297 0.5546 0.9115 0.0950 0.4479 Uiso R . 2 2
H2321 H 0.8597 0.5795 0.8263 0.0949 0.4479 Uiso R . 2 2
H2322 H 0.7866 0.5831 0.9046 0.0950 0.4479 Uiso R . 2 2
H1301 H -0.1331 0.3915 0.6708 0.0930 1.0000 Uiso R . . .
H1302 H -0.1306 0.3163 0.6950 0.0928 1.0000 Uiso R . . .
H1312 H -0.2717 0.3629 0.5541 0.1021 1.0000 Uiso R . . .
H1311 H -0.2803 0.2912 0.5909 0.1022 1.0000 Uiso R . . .
H1321 H -0.4446 0.3416 0.6255 0.1411 1.0000 Uiso R . . .
H1322 H -0.3678 0.4068 0.6500 0.1412 1.0000 Uiso R . . .
H1323 H -0.3464 0.3432 0.7048 0.1411 1.0000 Uiso R . . .
H2381 H 0.6955 0.6394 1.1857 0.0558 0.3171 Uiso R . 1 2
H2382 H 0.7070 0.5673 1.2156 0.0558 0.3171 Uiso R . 1 2
H2302 H 0.6194 0.5204 0.7835 0.0641 0.4479 Uiso R . 2 2
H2301 H 0.6012 0.4530 0.8235 0.0641 0.4479 Uiso R . 2 2
H302 H 0.6272 0.5500 0.8105 0.0709 0.5521 Uiso R . 2 1
H301 H 0.6297 0.4763 0.8342 0.0709 0.5521 Uiso R . 2 1
H51 H 0.0984 0.5335 0.7711 0.0554 1.0000 Uiso R . . .
H1051 H 0.4082 0.3346 0.7217 0.0615 1.0000 Uiso R . . .
H1171 H 0.3619 0.2755 0.2596 0.0685 1.0000 Uiso R . . .
H1382 H -0.1698 0.2982 0.2406 0.0547 0.7298 Uiso R . 3 1
H1381 H -0.1966 0.2300 0.2762 0.0547 0.7298 Uiso R . 3 1
H1392 H -0.3734 0.3022 0.2665 0.0743 0.7298 Uiso R . 3 1
H1391 H -0.2966 0.3464 0.3298 0.0743 0.7298 Uiso R . 3 1
H1402 H -0.4327 0.2820 0.3911 0.0735 0.7298 Uiso R . 3 1
H1401 H -0.3709 0.2198 0.3594 0.0735 0.7298 Uiso R . 3 1
H1403 H -0.2941 0.2640 0.4227 0.0735 0.7298 Uiso R . 3 1
H3381 H -0.1763 0.3196 0.3006 0.0510 0.2702 Uiso R . 3 2
H3382 H -0.1696 0.2436 0.3067 0.0510 0.2702 Uiso R . 3 2
H3392 H -0.2533 0.3241 0.4305 0.0583 0.2702 Uiso R . 3 2
H3391 H -0.2650 0.2483 0.4236 0.0583 0.2702 Uiso R . 3 2
H3403 H -0.4602 0.2955 0.3812 0.0564 0.2702 Uiso R . 3 2
H3402 H -0.3976 0.3350 0.3180 0.0564 0.2702 Uiso R . 3 2
H3401 H -0.4093 0.2592 0.3110 0.0564 0.2702 Uiso R . 3 2
H1041 H 0.3108 0.4331 0.6682 0.0554 0.2722 Uiso R . 4 2
H1161 H 0.2637 0.1777 0.3067 0.0595 0.7278 Uiso R . 4 1
H1363 H 0.5513 0.1959 0.5702 0.1260 1.0000 Uiso R . . .
H1362 H 0.4863 0.1306 0.5410 0.1260 1.0000 Uiso R . . .
H1361 H 0.4699 0.1577 0.6249 0.1260 1.0000 Uiso R . . .
H2391 H 0.7469 0.5893 1.0629 0.0691 0.3171 Uiso R . 1 2
H2392 H 0.7627 0.5239 1.1104 0.0691 0.3171 Uiso R . 1 2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.3331 0.5567 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.3639 0.7018 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Hg -4.2923 7.6849 20.6809 0.5450 19.0417 8.4484 21.6575 1.5729 5.9676 38.3246
12.6089 'International Tables Vol C 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_3
_geom_angle
_geom_angle_publ_flag
S2 C1 C24 . 115.7(9) yes
S2 C1 C28 . 123.1(9) yes
C24 C1 C28 . 120.8(11) yes
C1 S2 C3 . 108.5(5) yes
S2 C3 C4 . 118.4(9) yes
S2 C3 C25 . 122.3(9) yes
C4 C3 C25 . 119.0(12) yes
C3 C4 C5 . 119.3(12) yes
C3 C4 Hg45 . 117.1(10) yes
C5 C4 Hg45 . 123.6(9) yes
C4 C5 C6 . 122.1(12) yes
C4 C5 H51 . 119.1 no
C6 C5 H51 . 118.8 no
C5 C6 C7 . 121.3(12) yes
C5 C6 H61 . 119.9 no
C7 C6 H61 . 118.7 no
C6 C7 S8 . 120.1(10) yes
C6 C7 C25 . 116.6(12) yes
S8 C7 C25 . 123.1(12) yes
C7 S8 C9 . 108.1(6) yes
S8 C9 C10 . 115.4(10) yes
S8 C9 C26 . 125.0(11) yes
C10 C9 C26 . 119.2(12) yes
C9 C10 C11 . 120.8(13) yes
C9 C10 H101 . 119.6 no
C11 C10 H101 . 119.5 no
C10 C11 C12 . 120.4(13) yes
C10 C11 H111 . 121.1 no
C12 C11 H111 . 118.5 no
C11 C12 C13 . 119.6(11) yes
C11 C12 H121 . 120.9 no
C13 C12 H121 . 119.5 no
C12 C13 S14 . 114.9(9) yes
C12 C13 C26 . 119.6(11) yes
S14 C13 C26 . 125.3(9) yes
C13 S14 C15 . 108.3(6) yes
S14 C15 C16 . 118.4(10) yes
S14 C15 C27 . 125.9(10) yes
C16 C15 C27 . 115.2(12) yes
C15 C16 C17 . 121.9(14) yes
C15 C16 H161 . 119.2 no
C17 C16 H161 . 118.8 no
C16 C17 C18 . 120.9(14) yes
C16 C17 H171 . 119.5 no
C18 C17 H171 . 119.6 no
C17 C18 C19 . 122.6(13) yes
C17 C18 H181 . 119.2 no
C19 C18 H181 . 118.3 no
C18 C19 S20 . 120.4(11) yes
C18 C19 C27 . 116.2(13) yes
S20 C19 C27 . 122.9(12) yes
C19 S20 C21 . 108.3(6) yes
S20 C21 C22 . 113.0(9) yes
S20 C21 C28 . 125.5(10) yes
C22 C21 C28 . 121.2(12) yes
C21 C22 C23 . 118.9(11) yes
C21 C22 H221 . 121.3 no
C23 C22 H221 . 119.8 no
C22 C23 C24 . 119.6(12) yes
C22 C23 H231 . 119.7 no
C24 C23 H231 . 120.8 no
C1 C24 C23 . 120.2(13) yes
C1 C24 H241 . 120.4 no
C23 C24 H241 . 119.4 no
C7 C25 C3 . 121.2(12) yes
C7 C25 O29 . 118.0(13) yes
C3 C25 O29 . 120.8(11) yes
C13 C26 C9 . 120.2(11) yes
C13 C26 O33 . 116.3(10) yes
C9 C26 O33 . 123.5(11) yes
C19 C27 C15 . 123.1(13) yes
C19 C27 O37 . 118.6(12) yes
C15 C27 O37 . 118.2(11) yes
C21 C28 C1 . 119.3(12) yes
C21 C28 O41 . 120.1(11) yes
C1 C28 O41 . 120.6(10) yes
C25 O29 C30 . 116.7(11) yes
C25 O29 C230 . 104.4(11) yes
O29 C30 C31 . 109.3(9) yes
O29 C30 H302 . 110.0 no
C31 C30 H302 . 109.8 no
O29 C30 H301 . 108.4 no
C31 C30 H301 . 109.8 no
H302 C30 H301 . 109.5 no
C30 C31 C32 . 109.5(9) yes
C30 C31 H312 . 109.9 no
C32 C31 H312 . 109.9 no
C30 C31 H311 . 109.4 no
C32 C31 H311 . 108.7 no
H312 C31 H311 . 109.5 no
C31 C32 H322 . 110.1 no
C31 C32 H323 . 108.0 no
H322 C32 H323 . 109.6 no
C31 C32 H321 . 109.2 no
H322 C32 H321 . 109.8 no
H323 C32 H321 . 110.0 no
C26 O33 C34 . 112.7(9) yes
O33 C34 C35 . 106.9(12) yes
O33 C34 H342 . 111.8 no
C35 C34 H342 . 109.2 no
O33 C34 H341 . 109.7 no
C35 C34 H341 . 109.0 no
H342 C34 H341 . 110.1 no
C34 C35 C36 . 107.4(14) yes
C34 C35 H351 . 109.7 no
C36 C35 H351 . 112.3 no
C34 C35 H352 . 109.1 no
C36 C35 H352 . 109.2 no
H351 C35 H352 . 109.1 no
C35 C36 H362 . 106.9 no
C35 C36 H363 . 108.6 no
H362 C36 H363 . 110.6 no
C35 C36 H361 . 110.4 no
H362 C36 H361 . 110.2 no
H363 C36 H361 . 110.0 no
C27 O37 C38 . 111.8(10) yes
C27 O37 C238 . 135.8(14) yes
O37 C38 C39 . 109.4(8) yes
O37 C38 H382 . 106.9 no
C39 C38 H382 . 106.9 no
O37 C38 H381 . 111.3 no
C39 C38 H381 . 112.5 no
H382 C38 H381 . 109.7 no
C38 C39 C40 . 111.4(8) yes
C38 C39 H391 . 109.1 no
C40 C39 H391 . 112.1 no
C38 C39 H392 . 107.2 no
C40 C39 H392 . 107.0 no
H391 C39 H392 . 109.9 no
C39 C40 H403 . 108.1 no
C39 C40 H401 . 109.2 no
H403 C40 H401 . 108.7 no
C39 C40 H402 . 112.8 no
H403 C40 H402 . 108.8 no
H401 C40 H402 . 109.1 no
C28 O41 C42 . 115.6(9) yes
O41 C42 C43 . 108.3(11) yes
O41 C42 H421 . 109.3 no
C43 C42 H421 . 110.3 no
O41 C42 H422 . 109.8 no
C43 C42 H422 . 109.0 no
H421 C42 H422 . 110.1 no
C42 C43 C44 . 113.1(14) yes
C42 C43 H431 . 108.4 no
C44 C43 H431 . 106.5 no
C42 C43 H432 . 109.7 no
C44 C43 H432 . 109.4 no
H431 C43 H432 . 109.6 no
C43 C44 H443 . 111.7 no
C43 C44 H442 . 108.4 no
H443 C44 H442 . 109.5 no
C43 C44 H441 . 106.9 no
H443 C44 H441 . 110.7 no
H442 C44 H441 . 109.5 no
C4 Hg45 Cl46 . 175.1(3) yes
S102 C101 C124 . 117.5(10) yes
S102 C101 C128 . 120.9(9) yes
C124 C101 C128 . 121.0(11) yes
C101 S102 C103 . 107.7(6) yes
S102 C103 C104 . 113.2(13) yes
S102 C103 C125 . 123.6(10) yes
C104 C103 C125 . 122.4(15) yes
C103 C104 C105 . 118.9(15) yes
C103 C104 Hg145 . 121.1(13) yes
C105 C104 Hg145 . 119.7(9) yes
C103 C104 C105 . 118.9(15) yes
C103 C104 H1041 . 119.8 no
C105 C104 H1041 . 121.4 no
C104 C105 C106 . 117.6(13) yes
C104 C105 H1051 . 121.2 no
C106 C105 H1051 . 121.2 no
C105 C106 C107 . 120.8(12) yes
C105 C106 H1061 . 120.3 no
C107 C106 H1061 . 118.9 no
C106 C107 S108 . 115.3(10) yes
C106 C107 C125 . 120.5(13) yes
S108 C107 C125 . 123.4(11) yes
C107 S108 C109 . 107.0(5) yes
S108 C109 C110 . 114.7(10) yes
S108 C109 C126 . 124.8(10) yes
C110 C109 C126 . 120.1(12) yes
C109 C110 C111 . 119.0(13) yes
C109 C110 H1101 . 120.6 no
C111 C110 H1101 . 120.4 no
C110 C111 C112 . 120.1(13) yes
C110 C111 H1111 . 119.7 no
C112 C111 H1111 . 120.3 no
C111 C112 C113 . 121.9(13) yes
C111 C112 H1121 . 117.9 no
C113 C112 H1121 . 120.1 no
C112 C113 S114 . 118.1(10) yes
C112 C113 C126 . 119.4(13) yes
S114 C113 C126 . 121.5(11) yes
C113 S114 C115 . 108.1(5) yes
S114 C115 C116 . 114.3(10) yes
S114 C115 C127 . 119.4(10) yes
C116 C115 C127 . 125.5(13) yes
C115 C116 C117 . 118.9(13) yes
C115 C116 H1161 . 120.2 no
C117 C116 H1161 . 120.9 no
C115 C116 C117 . 118.9(13) yes
C115 C116 Hg147 . 124.8(10) yes
C117 C116 Hg147 . 113.9(10) yes
C116 C117 C118 . 118.1(13) yes
C116 C117 H1171 . 121.3 no
C118 C117 H1171 . 120.6 no
C117 C118 C119 . 119.9(12) yes
C117 C118 H1181 . 119.9 no
C119 C118 H1181 . 120.2 no
C118 C119 S120 . 115.2(10) yes
C118 C119 C127 . 123.5(12) yes
S120 C119 C127 . 120.8(11) yes
C119 S120 C121 . 108.4(6) yes
S120 C121 C122 . 119.9(10) yes
S120 C121 C128 . 122.0(11) yes
C122 C121 C128 . 117.4(12) yes
C121 C122 C123 . 123.5(13) yes
C121 C122 H1221 . 116.7 no
C123 C122 H1221 . 119.8 no
C122 C123 C124 . 121.2(13) yes
C122 C123 H1231 . 118.6 no
C124 C123 H1231 . 120.2 no
C123 C124 C101 . 118.9(13) yes
C123 C124 H1241 . 120.6 no
C101 C124 H1241 . 120.5 no
C107 C125 C103 . 119.5(13) yes
C107 C125 O129 . 120.0(12) yes
C103 C125 O129 . 120.4(13) yes
C109 C126 C113 . 119.4(12) yes
C109 C126 O133 . 119.1(12) yes
C113 C126 O133 . 121.3(13) yes
C115 C127 C119 . 114.0(12) yes
C115 C127 O137 . 126.2(12) yes
C119 C127 O137 . 119.8(11) yes
C115 C127 C119 . 114.0(12) yes
C115 C127 O337 . 119.3(17) yes
C119 C127 O337 . 119.5(16) yes
C101 C128 C121 . 117.7(11) yes
C101 C128 O141 . 119.5(10) yes
C121 C128 O141 . 122.6(11) yes
C125 O129 C130 . 115.4(11) yes
O129 C130 C131 . 106.4(13) yes
O129 C130 H1301 . 110.0 no
C131 C130 H1301 . 109.6 no
O129 C130 H1302 . 110.7 no
C131 C130 H1302 . 110.1 no
H1301 C130 H1302 . 110.0 no
C130 C131 C132 . 109.3(16) yes
C130 C131 H1312 . 109.9 no
C132 C131 H1312 . 110.6 no
C130 C131 H1311 . 109.2 no
C132 C131 H1311 . 108.5 no
H1312 C131 H1311 . 109.3 no
C131 C132 H1321 . 106.8 no
C131 C132 H1322 . 108.0 no
H1321 C132 H1322 . 110.9 no
C131 C132 H1323 . 109.2 no
H1321 C132 H1323 . 111.2 no
H1322 C132 H1323 . 110.7 no
C126 O133 C134 . 114.2(10) yes
O133 C134 C135 . 108.7(14) yes
O133 C134 H1341 . 109.8 no
C135 C134 H1341 . 109.7 no
O133 C134 H1342 . 109.8 no
C135 C134 H1342 . 109.4 no
H1341 C134 H1342 . 109.5 no
C134 C135 C136 . 114.6(18) yes
C134 C135 H1351 . 108.3 no
C136 C135 H1351 . 110.7 no
C134 C135 H1352 . 108.9 no
C136 C135 H1352 . 104.5 no
H1351 C135 H1352 . 109.7 no
C135 C136 H1363 . 110.7 no
C135 C136 H1362 . 109.5 no
H1363 C136 H1362 . 109.5 no
C135 C136 H1361 . 108.2 no
H1363 C136 H1361 . 109.5 no
H1362 C136 H1361 . 109.5 no
C127 O137 C138 . 116.2(10) yes
O137 C138 C139 . 109.6(7) yes
O137 C138 H1382 . 108.7 no
C139 C138 H1382 . 108.8 no
O137 C138 H1381 . 110.2 no
C139 C138 H1381 . 110.0 no
H1382 C138 H1381 . 109.5 no
C138 C139 C140 . 112.5(8) yes
C138 C139 H1392 . 109.2 no
C140 C139 H1392 . 109.0 no
C138 C139 H1391 . 109.0 no
C140 C139 H1391 . 107.6 no
H1392 C139 H1391 . 109.5 no
C139 C140 H1402 . 110.3 no
C139 C140 H1401 . 108.4 no
H1402 C140 H1401 . 109.5 no
C139 C140 H1403 . 109.7 no
H1402 C140 H1403 . 109.5 no
H1401 C140 H1403 . 109.5 no
C128 O141 C142 . 115.4(9) yes
O141 C142 C143 . 108.4(11) yes
O141 C142 H1421 . 109.7 no
C143 C142 H1421 . 108.8 no
O141 C142 H1422 . 110.2 no
C143 C142 H1422 . 110.3 no
H1421 C142 H1422 . 109.4 no
C142 C143 C144 . 111.5(16) yes
C142 C143 H1432 . 109.1 no
C144 C143 H1432 . 110.2 no
C142 C143 H1431 . 108.6 no
C144 C143 H1431 . 107.7 no
H1432 C143 H1431 . 109.7 no
C143 C144 H1443 . 107.8 no
C143 C144 H1441 . 108.9 no
H1443 C144 H1441 . 109.8 no
C143 C144 H1442 . 111.2 no
H1443 C144 H1442 . 109.4 no
H1441 C144 H1442 . 109.7 no
C104 Hg145 Cl146 . 175.3(3) yes
C116 Hg147 Cl146 2_646 175.5(4) yes
O29 C230 C231 . 110.3(9) yes
O29 C230 H2302 . 111.0 no
C231 C230 H2302 . 112.6 no
O29 C230 H2301 . 106.7 no
C231 C230 H2301 . 106.5 no
H2302 C230 H2301 . 109.5 no
C230 C231 C232 . 109.6(9) yes
C230 C231 H2311 . 108.8 no
C232 C231 H2311 . 103.6 no
C230 C231 H2312 . 112.5 no
C232 C231 H2312 . 112.5 no
H2311 C231 H2312 . 109.4 no
C231 C232 H2323 . 109.1 no
C231 C232 H2321 . 113.1 no
H2323 C232 H2321 . 110.4 no
C231 C232 H2322 . 103.3 no
H2323 C232 H2322 . 110.5 no
H2321 C232 H2322 . 110.2 no
O37 C238 C239 . 109.4(9) yes
O37 C238 H2381 . 114.5 no
C239 C238 H2381 . 114.0 no
O37 C238 H2382 . 107.5 no
C239 C238 H2382 . 100.9 no
H2381 C238 H2382 . 109.5 no
C238 C239 C240 . 107.8(9) yes
C238 C239 H2391 . 110.5 no
C240 C239 H2391 . 109.8 no
C238 C239 H2392 . 109.2 no
C240 C239 H2392 . 110.1 no
H2391 C239 H2392 . 109.5 no
C239 C240 H2403 . 103.7 no
C239 C240 H2402 . 114.8 no
H2403 C240 H2402 . 109.5 no
C239 C240 H2401 . 109.9 no
H2403 C240 H2401 . 109.4 no
H2402 C240 H2401 . 109.4 no
C127 O337 C338 . 105.1(19) yes
O337 C338 C339 . 108.7(9) yes
O337 C338 H3381 . 107.7 no
C339 C338 H3381 . 107.8 no
O337 C338 H3382 . 110.0 no
C339 C338 H3382 . 113.0 no
H3381 C338 H3382 . 109.5 no
C338 C339 C340 . 109.3(9) yes
C338 C339 H3392 . 112.9 no
C340 C339 H3392 . 109.3 no
C338 C339 H3391 . 107.3 no
C340 C339 H3391 . 108.4 no
H3392 C339 H3391 . 109.5 no
C339 C340 H3403 . 111.0 no
C339 C340 H3402 . 108.3 no
H3403 C340 H3402 . 109.5 no
C339 C340 H3401 . 109.2 no
H3403 C340 H3401 . 109.5 no
H3402 C340 H3401 . 109.5 no
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
C1 S2 . 1.765(10) yes
C1 C24 . 1.413(17) yes
C1 C28 . 1.356(16) yes
S2 C3 . 1.761(14) yes
C3 C4 . 1.370(16) yes
C3 C25 . 1.394(18) yes
C4 C5 . 1.390(19) yes
C4 Hg45 . 2.063(13) yes
C5 C6 . 1.332(19) yes
C5 H51 . 0.950 no
C6 C7 . 1.39(2) yes
C6 H61 . 0.934 no
C7 S8 . 1.746(13) yes
C7 C25 . 1.425(18) yes
S8 C9 . 1.748(14) yes
C9 C10 . 1.457(19) yes
C9 C26 . 1.360(18) yes
C10 C11 . 1.352(19) yes
C10 H101 . 0.932 no
C11 C12 . 1.408(18) yes
C11 H111 . 0.928 no
C12 C13 . 1.413(16) yes
C12 H121 . 0.928 no
C13 S14 . 1.761(12) yes
C13 C26 . 1.432(16) yes
S14 C15 . 1.731(12) yes
C15 C16 . 1.428(19) yes
C15 C27 . 1.402(18) yes
C16 C17 . 1.32(2) yes
C16 H161 . 0.920 no
C17 C18 . 1.37(2) yes
C17 H171 . 0.929 no
C18 C19 . 1.37(2) yes
C18 H181 . 0.931 no
C19 S20 . 1.750(13) yes
C19 C27 . 1.408(18) yes
S20 C21 . 1.783(14) yes
C21 C22 . 1.396(18) yes
C21 C28 . 1.396(16) yes
C22 C23 . 1.407(19) yes
C22 H221 . 0.929 no
C23 C24 . 1.378(18) yes
C23 H231 . 0.925 no
C24 H241 . 0.943 no
C25 O29 . 1.404(15) yes
C26 O33 . 1.367(14) yes
C27 O37 . 1.386(17) yes
C28 O41 . 1.366(14) yes
O29 C30 . 1.29(2) yes
O29 C230 . 1.67(3) yes
C30 C31 . 1.49(3) yes
C30 H302 . 0.950 no
C30 H301 . 0.950 no
C31 C32 . 1.51(3) yes
C31 H312 . 0.972 no
C31 H311 . 0.969 no
C32 H322 . 0.959 no
C32 H323 . 0.959 no
C32 H321 . 0.961 no
O33 C34 . 1.421(16) yes
C34 C35 . 1.544(18) yes
C34 H342 . 0.961 no
C34 H341 . 0.970 no
C35 C36 . 1.56(3) yes
C35 H351 . 0.966 no
C35 H352 . 0.966 no
C36 H362 . 0.976 no
C36 H363 . 0.977 no
C36 H361 . 0.974 no
O37 C38 . 1.57(2) yes
O37 C238 . 1.22(3) yes
C38 C39 . 1.56(2) yes
C38 H382 . 0.980 no
C38 H381 . 0.979 no
C39 C40 . 1.52(2) yes
C39 H391 . 0.966 no
C39 H392 . 0.965 no
C40 H403 . 0.963 no
C40 H401 . 0.959 no
C40 H402 . 0.967 no
O41 C42 . 1.443(15) yes
C42 C43 . 1.482(18) yes
C42 H421 . 0.962 no
C42 H422 . 0.973 no
C43 C44 . 1.53(2) yes
C43 H431 . 0.964 no
C43 H432 . 0.966 no
C44 H443 . 0.961 no
C44 H442 . 0.958 no
C44 H441 . 0.963 no
Hg45 Cl46 . 2.286(4) yes
C101 S102 . 1.775(12) yes
C101 C124 . 1.351(18) yes
C101 C128 . 1.455(17) yes
S102 C103 . 1.800(16) yes
C103 C104 . 1.407(16) yes
C103 C125 . 1.35(2) yes
C104 C105 . 1.40(2) yes
C104 Hg145 . 2.047(17) yes
C104 C105 . 1.40(2) yes
C104 H1041 . 0.950 no
C105 C106 . 1.427(19) yes
C105 H1051 . 0.950 no
C106 C107 . 1.379(19) yes
C106 H1061 . 0.937 no
C107 S108 . 1.796(14) yes
C107 C125 . 1.370(19) yes
S108 C109 . 1.803(13) yes
C109 C110 . 1.353(19) yes
C109 C126 . 1.42(2) yes
C110 C111 . 1.417(19) yes
C110 H1101 . 0.930 no
C111 C112 . 1.342(19) yes
C111 H1111 . 0.928 no
C112 C113 . 1.363(18) yes
C112 H1121 . 0.927 no
C113 S114 . 1.750(13) yes
C113 C126 . 1.382(18) yes
S114 C115 . 1.830(14) yes
C115 C116 . 1.327(18) yes
C115 C127 . 1.399(18) yes
C116 C117 . 1.446(19) yes
C116 H1161 . 0.950 no
C116 C117 . 1.446(19) yes
C116 Hg147 . 2.053(15) yes
C117 C118 . 1.37(2) yes
C117 H1171 . 0.950 no
C118 C119 . 1.39(2) yes
C118 H1181 . 0.925 no
C119 S120 . 1.804(13) yes
C119 C127 . 1.391(18) yes
S120 C121 . 1.757(13) yes
C121 C122 . 1.41(2) yes
C121 C128 . 1.397(16) yes
C122 C123 . 1.30(2) yes
C122 H1221 . 0.929 no
C123 C124 . 1.390(18) yes
C123 H1231 . 0.926 no
C124 H1241 . 0.943 no
C125 O129 . 1.335(17) yes
C126 O133 . 1.383(15) yes
C127 O137 . 1.409(17) yes
C127 O337 . 1.31(3) yes
C128 O141 . 1.342(13) yes
O129 C130 . 1.36(2) yes
C130 C131 . 1.49(2) yes
C130 H1301 . 0.965 no
C130 H1302 . 0.968 no
C131 C132 . 1.46(2) yes
C131 H1312 . 0.973 no
C131 H1311 . 0.981 no
C132 H1321 . 0.965 no
C132 H1322 . 0.963 no
C132 H1323 . 0.971 no
O133 C134 . 1.487(18) yes
C134 C135 . 1.46(2) yes
C134 H1341 . 0.967 no
C134 H1342 . 0.971 no
C135 C136 . 1.45(3) yes
C135 H1351 . 0.968 no
C135 H1352 . 0.968 no
C136 H1363 . 0.950 no
C136 H1362 . 0.950 no
C136 H1361 . 0.950 no
O137 C138 . 1.431(16) yes
C138 C139 . 1.51(2) yes
C138 H1382 . 0.950 no
C138 H1381 . 0.950 no
C139 C140 . 1.50(2) yes
C139 H1392 . 0.950 no
C139 H1391 . 0.950 no
C140 H1402 . 0.950 no
C140 H1401 . 0.950 no
C140 H1403 . 0.950 no
O141 C142 . 1.434(16) yes
C142 C143 . 1.50(2) yes
C142 H1421 . 0.965 no
C142 H1422 . 0.965 no
C143 C144 . 1.49(2) yes
C143 H1432 . 0.964 no
C143 H1431 . 0.972 no
C144 H1443 . 0.957 no
C144 H1441 . 0.961 no
C144 H1442 . 0.963 no
Hg145 Cl146 . 2.311(4) yes
Cl146 Hg147 2_656 2.321(4) yes
C230 C231 . 1.68(3) yes
C230 H2302 . 0.950 no
C230 H2301 . 0.950 no
C231 C232 . 1.55(3) yes
C231 H2311 . 0.970 no
C231 H2312 . 0.967 no
C232 H2323 . 0.987 no
C232 H2321 . 0.986 no
C232 H2322 . 0.987 no
C238 C239 . 1.49(4) yes
C238 H2381 . 0.950 no
C238 H2382 . 0.950 no
C239 C240 . 1.48(4) yes
C239 H2391 . 0.950 no
C239 H2392 . 0.950 no
C240 H2403 . 0.962 no
C240 H2402 . 0.964 no
C240 H2401 . 0.962 no
O337 C338 . 1.41(3) yes
C338 C339 . 1.56(4) yes
C338 H3381 . 0.950 no
C338 H3382 . 0.950 no
C339 C340 . 1.51(3) yes
C339 H3392 . 0.950 no
C339 H3391 . 0.950 no
C340 H3403 . 0.950 no
C340 H3402 . 0.950 no
C340 H3401 . 0.950 no
