#------------------------------------------------------------------------------
#$Date: 2025-05-03 21:21:03 +0200 (Sat, 03 May 2025) $
#$Revision: 299524 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023455.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023455
loop_
_publ_author_name
'Artis, Rylan'
'Heyward, Elizabeth'
'Reyes, Naomi'
'Van Ostenbridge, Kaitlyn'
'Lynch, Will E.'
'Padgett, Clifford W.'
_publ_section_title
;
Syntheses and crystal structures of three tri-phenyl-sulfonium
halometallate salts of zinc, cadmium and mercury.
;
_journal_coeditor_code HB8121
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 358
_journal_page_last 363
_journal_paper_doi 10.1107/S2056989025002245
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '(C18 H15 S)2 [Hg Cl4], C H4 O'
_chemical_formula_moiety '2(C18 H15 S +), Cl4 Hg 2-, C H4 O'
_chemical_formula_sum 'C37 H34 Cl4 Hg O S2'
_chemical_formula_weight 901.15
_chemical_name_systematic
;
Bis(triphenylsulfonium) tetrachloridomercury(II) methanol monosolvate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 95.1778(14)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.43577(14)
_cell_length_b 18.0709(3)
_cell_length_c 21.2467(3)
_cell_measurement_reflns_used 16563
_cell_measurement_temperature 99.8(8)
_cell_measurement_theta_max 69.6980
_cell_measurement_theta_min 3.2060
_cell_volume 3608.05(10)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0538
_diffrn_reflns_av_unetI/netI 0.0677
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_number 22094
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 70.025
_diffrn_reflns_theta_min 3.216
_exptl_absorpt_coefficient_mu 11.680
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.64396
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.659
_exptl_crystal_description irregular
_exptl_crystal_F_000 1776
_exptl_crystal_size_max 0.105
_exptl_crystal_size_mid 0.062
_exptl_crystal_size_min 0.045
_refine_diff_density_max 2.448
_refine_diff_density_min -2.102
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.072
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 408
_refine_ls_number_reflns 6743
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.072
_refine_ls_R_factor_all 0.0366
_refine_ls_R_factor_gt 0.0313
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+13.4612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0775
_refine_ls_wR_factor_ref 0.0799
_reflns_number_gt 6142
_reflns_number_total 6743
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8121.cif
_cod_data_source_block III
_cod_depositor_comments
'Adding full bibliography for 2023454--2023456.cif.'
_cod_original_cell_volume 3608.05(9)
_cod_database_code 2023455
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.374
_shelx_estimated_absorpt_t_max 0.622
_shelx_hkl_file
;
0 0 -1 0.65269 1.12552 4
0 0 -1 3.54665 1.27428 14
0 0 -2 4762.79 143.739 4
0 0 -2 4909.52 141.289 8
0 0 -2 4813.83 143.974 14
0 0 -3-0.28342 3.39803 4
0 0 -3 1.97557 2.29827 8
0 0 -3 1.17213 3.61170 14
0 0 -4 2101.53 70.6662 4
0 0 -4 2114.16 66.0690 8
0 0 -4 2089.32 71.0146 14
0 0 -5 2.43114 5.16232 4
0 0 -5 3.34402 3.66152 8
0 0 -5 1.00314 5.80512 14
0 0 -6 673.499 34.9861 14
0 0 -6 713.948 35.0954 4
0 0 -7-2.19293 6.73735 14
0 0 -7 16.3102 7.63717 4
0 0 -8 4056.25 140.582 14
0 0 -8 4148.85 140.172 4
0 0 -9 4.96766 6.95526 14
0 0 -9 1.90353 8.60146 4
0 0 -10 5037.13 175.493 14
0 0 -10 4951.22 172.583 13
0 0 -10 5234.58 175.429 4
0 0 -11-1.28902 8.56015 14
0 0 -11 4.73017 6.92576 13
0 0 -11 1.23545 9.47357 4
0 0 -12 3285.04 131.443 14
0 0 -12 3428.54 130.923 13
0 0 -12 3304.60 130.162 4
0 0 -13-1.53821 8.56905 13
0 0 -13 3.23101 7.15224 14
0 0 -13 3.11489 9.54588 4
0 0 -14 8.93381 9.96467 14
0 0 -14 15.6070 12.5456 13
0 0 -14 32.8256 14.1457 4
0 0 -15-1.93246 8.90470 13
0 0 -15 9.75988 10.8739 14
0 0 -15-3.79131 11.3633 4
0 0 -16 2728.95 128.094 13
0 0 -16 2765.61 127.468 14
0 0 -16 2781.38 127.183 4
0 0 -17 2.26124 4.76632 23
0 0 17-4.68164 10.3633 1
0 0 -17 13.7148 13.0645 13
0 0 -17-2.19164 9.70283 4
0 0 -18 1965.01 105.638 13
0 0 -18 1851.22 66.9031 23
0 0 -19-2.38327 5.16942 23
0 0 -20 248.028 16.4371 23
0 0 -21 0.44714 4.78110 23
0 0 -22 44.1229 7.15547 23
0 0 -23 1.79357 4.42134 23
0 0 -24 59.4770 6.80870 23
0 0 -25 0.23272 2.98909 23
0 1 0 0.95525 1.21512 19
0 1 0 0.61892 1.12476 11
0 1 0 0.92006 1.28715 10
0 1 0 0.21612 0.98352 7
0 1 -1 986.855 31.2185 4
0 -1 -1 1008.02 31.3926 4
0 1 -1 995.381 31.4919 16
0 1 -1 1041.32 33.0024 17
0 1 -1 1014.08 32.9176 13
0 -1 -1 1000.43 32.0055 14
0 1 -1 1006.58 30.6835 14
0 1 1 1013.27 32.0341 10
0 1 -1 957.011 31.7650 11
0 1 -2 3902.91 117.219 4
0 -1 -2 3862.13 117.326 4
0 1 -2 3849.32 117.151 17
0 1 -2 3918.28 118.389 13
0 1 -2 3952.88 116.770 14
0 -1 -2 4009.08 118.165 14
0 1 -3 5477.45 161.171 13
0 1 -3 5321.45 159.921 14
0 -1 -3 5352.15 161.235 14
0 1 -3 5260.88 160.245 4
0 -1 -3 5248.33 160.421 4
0 -1 -4 2495.38 83.2958 14
0 1 -4 2564.70 82.3105 14
0 1 -4 2585.93 82.9352 13
0 -1 -4 2450.40 82.5982 4
0 1 -4 2407.44 82.1128 4
0 1 -5 6723.14 199.820 14
0 1 -5 6725.06 199.907 13
0 -1 -5 6394.24 200.524 14
0 1 -5 6314.35 199.229 4
0 -1 -5 6359.61 199.812 4
0 1 -6 1923.41 72.1262 14
0 1 -6 1990.90 72.3724 13
0 -1 -6 2047.08 74.2247 14
0 -1 -6 2006.50 73.1952 4
0 1 -6 1990.58 72.7176 4
0 -1 -7 99.2848 13.2928 14
0 1 -7 104.536 13.2592 14
0 1 -7 105.532 13.4946 13
0 1 -7 102.844 13.2607 4
0 -1 -7 106.621 13.3845 4
0 1 -8 1298.40 57.7318 13
0 -1 -8 1318.86 59.7192 14
0 1 -8 1299.81 58.6196 14
0 -1 -8 1426.34 59.9032 4
0 1 -8 1358.94 58.5580 4
0 1 -9 1.93030 6.28975 14
0 1 -9 0.92947 6.61398 13
0 -1 -9 6.13554 7.03798 14
0 -1 -9 1.93812 7.32708 4
0 1 -9-0.94214 6.91704 4
0 1 -10 23.6207 12.2335 13
0 -1 -10 39.7284 14.0414 14
0 1 -10 48.6535 13.5148 14
0 -1 -10 27.6839 12.1294 4
0 1 -10 32.3209 12.2754 4
0 1 -11 321.141 28.6992 14
0 1 -11 313.284 27.9794 13
0 -1 -11 303.271 28.7336 14
0 -1 -11 336.543 29.3470 4
0 1 -11 303.246 27.8714 4
0 1 -12 46.0398 13.6234 13
0 -1 -12 32.7174 13.7494 14
0 1 -12 49.4131 13.9026 14
0 1 -12 37.2147 12.9910 4
0 -1 -12 28.2826 13.2030 4
0 -1 -13 1320.55 48.1183 22
0 1 -13 1386.47 73.3311 13
0 -1 -13 1427.84 72.7005 13
0 -1 -13 1331.32 73.3541 14
0 1 -13 1327.08 71.9213 14
0 -1 -13 1471.25 50.8400 36
0 1 -13 1296.48 71.3904 4
0 -1 -13 1363.47 72.8600 4
0 -1 -14 2183.06 75.0789 22
0 1 -14 2375.22 105.967 4
0 -1 -14 2494.29 108.398 4
0 -1 -14 2283.68 105.149 13
0 1 -14 2332.19 107.484 13
0 -1 -14 2327.70 107.659 14
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0 1 -14 2259.89 76.0243 33
0 -1 -15 573.617 47.3079 4
0 1 -15 694.373 50.8925 4
0 -1 -15 604.961 49.0922 14
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0 -1 -15 650.790 49.4928 13
0 1 -15 547.045 46.8810 13
0 1 -15 510.566 25.6536 33
0 1 -16 441.967 43.0556 13
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0 -1 -16 419.359 41.7160 4
0 1 -16 409.163 21.0149 23
0 1 -16 345.145 20.8351 33
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0 1 17 70.6671 20.4576 1
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0 -1 -17 66.3476 20.0265 4
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0 1 18 162.630 29.8325 1
0 -1 -18 171.374 29.8851 13
0 1 -18 170.522 28.9384 13
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0 1 -19 389.662 21.6619 23
0 1 -20 199.145 14.4429 23
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0 1 -24 173.593 11.1606 23
0 -1 -25 38.9181 5.03810 23
0 2 0 488.215 16.9754 18
0 2 0 498.895 19.9795 19
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0 2 -2 539.455 21.1455 16
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0 3 -2 20.1251 2.95059 9
0 3 -2 27.8063 6.60253 7
0 3 -2 21.5633 4.38049 4
0 -3 -2 22.5031 4.43450 4
0 3 3 7213.53 205.605 10
0 3 -3 6891.02 205.112 11
0 3 -3 6670.91 200.521 14
0 -3 -3 6918.42 204.712 14
0 3 -3 6689.98 199.441 12
0 3 -3 6688.93 202.655 4
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0 -3 -5 3045.31 102.505 14
0 -3 -5 3092.91 102.005 4
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0 3 -6 199.860 15.1291 11
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0 -3 -6 194.072 17.5518 14
0 -3 -6 183.797 16.5929 4
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0 -3 -7 1435.51 58.5609 4
0 3 -7 1409.65 56.9699 4
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-11 -4 -2 0.55217 3.56356 36
-11 4 -3 280.320 13.5939 35
-11 -4 -3 296.000 14.4115 36
-11 -5 6 14.6190 4.81088 36
-11 5 5 57.6575 5.57532 20
-11 -5 5 64.6208 7.17727 36
-11 5 4 48.2719 5.12935 20
-11 -5 4 42.2263 6.29181 36
-11 5 3 195.004 10.1633 20
-11 -5 3 148.267 10.9183 36
-11 5 2 21.9283 4.01708 20
-11 -5 2 22.1038 5.24055 36
-11 5 1 114.911 7.55203 20
-11 -5 1 102.933 8.95303 36
-11 5 0 33.8650 4.39827 20
-11 -5 0 22.5457 5.11613 36
-11 -5 -1 303.046 15.2443 36
-11 -5 -2 14.5404 4.30828 36
-11 -6 3 24.7345 5.30989 36
-11 -6 2 198.945 11.8920 36
-11 -6 1 11.9684 4.51242 36
0 0 0 0.00 0.00 0
TITL i1341b_autored in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 9.435774 18.070894 21.246683 90.0000 95.1778 90.0000
ZERR 5.00 0.000142 0.000283 0.000306 0.0000 0.0014 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H O S Cl Hg
UNIT 185.00 170.00 5.00 10.00 20.00 5.00
REM CrysAlisPro recorded range (K): Min=99.3; max=100.4; aver:99.8
TEMP -173
SIZE 0.05 0.07 0.08
TREF
HKLF 4
END
;
_shelx_hkl_checksum 7304
_shelx_res_file
;
TITL i1341b_autored_a.res in P2(1)/n
i1341b_autored.res
created by SHELXL-2018/3 at 13:52:12 on 14-Jan-2025
REM Old TITL i1341b_autored in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.095, Rweak 0.002, Alpha 0.141
REM 0.373 for 235 systematic absences, Orientation as input
REM Formula found by SHELXT: C65 O2 S5 Cl HG
CELL 1.54184 9.435774 18.070894 21.246683 90 95.1778 90
ZERR 4 0.000142 0.000283 0.000306 0 0.0014 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cl Hg O S
UNIT 148 136 16 4 4 8
L.S. 11
PLAN 10
SIZE 0.045 0.062 0.105
TEMP -173
CONF
BOND
LIST 6
MORE -1
BOND $H
fmap 2
acta
OMIT -9 12 3
REM
REM
REM
WGHT 0.029900 13.461202
FVAR 0.31656
CL1 3 0.599443 0.410863 0.700165 11.00000 0.04664 0.02907 =
0.02588 0.00601 0.01203 0.00511
HG1 4 0.543186 0.358096 0.805534 11.00000 0.02457 0.02156 =
0.02097 0.00035 0.00126 -0.00267
CL2 3 0.374966 0.256784 0.777660 11.00000 0.03108 0.02416 =
0.03225 -0.00370 0.00002 -0.00750
CL3 3 0.764565 0.327143 0.871980 11.00000 0.02453 0.03082 =
0.02820 0.00616 -0.00286 -0.00287
CL4 3 0.440228 0.455457 0.868764 11.00000 0.03307 0.03563 =
0.04314 -0.01414 0.01433 -0.00209
S2 6 0.784023 0.528032 0.827309 11.00000 0.01891 0.01936 =
0.02178 0.00189 0.00099 -0.00031
C20 1 0.938976 0.517182 0.785994 11.00000 0.01836 0.02341 =
0.02105 -0.00100 -0.00030 -0.00128
C21 1 0.993411 0.445380 0.786384 11.00000 0.02896 0.02244 =
0.03097 0.00323 0.00633 -0.00036
AFIX 43
H21 2 0.946053 0.406119 0.805593 11.00000 -1.20000
AFIX 0
C22 1 1.118249 0.432431 0.758125 11.00000 0.03062 0.02578 =
0.04666 -0.00094 0.00899 0.00637
AFIX 43
H22 2 1.157445 0.384013 0.758005 11.00000 -1.20000
AFIX 0
C23 1 1.185120 0.490154 0.730228 11.00000 0.02552 0.03251 =
0.03558 -0.00307 0.00852 0.00039
AFIX 43
H23 2 1.271514 0.481399 0.711697 11.00000 -1.20000
AFIX 0
C24 1 1.127696 0.560573 0.728968 11.00000 0.02783 0.02917 =
0.03007 0.00099 0.00301 -0.00718
AFIX 43
H24 2 1.173856 0.599328 0.708548 11.00000 -1.20000
AFIX 0
C25 1 1.003849 0.575492 0.757032 11.00000 0.02656 0.02135 =
0.02282 0.00065 0.00075 -0.00241
AFIX 43
H25 2 0.964611 0.623926 0.756497 11.00000 -1.20000
AFIX 0
C26 1 0.695655 0.609431 0.796893 11.00000 0.02070 0.01788 =
0.02606 0.00262 0.00434 0.00197
C27 1 0.746802 0.680328 0.810985 11.00000 0.02892 0.02707 =
0.03248 -0.00212 -0.00054 -0.00233
AFIX 43
H27 2 0.833578 0.687344 0.836611 11.00000 -1.20000
AFIX 0
C28 1 0.668595 0.740417 0.786880 11.00000 0.04181 0.02065 =
0.04161 -0.00191 0.00852 -0.00139
AFIX 43
H28 2 0.701249 0.789254 0.796272 11.00000 -1.20000
AFIX 0
C29 1 0.543135 0.729502 0.749189 11.00000 0.03037 0.02650 =
0.03960 0.00841 0.00891 0.00709
AFIX 43
H29 2 0.490540 0.770944 0.732394 11.00000 -1.20000
AFIX 0
C30 1 0.493822 0.659042 0.735803 11.00000 0.02349 0.03558 =
0.03906 0.01332 0.00038 0.00075
AFIX 43
H30 2 0.407356 0.652281 0.709896 11.00000 -1.20000
AFIX 0
C31 1 0.569100 0.597891 0.759757 11.00000 0.02248 0.02593 =
0.02667 0.00184 0.00345 -0.00198
AFIX 43
H31 2 0.534816 0.549215 0.750944 11.00000 -1.20000
AFIX 0
C32 1 0.851555 0.555323 0.904961 11.00000 0.02435 0.02610 =
0.02069 -0.00139 -0.00176 0.00387
C33 1 0.985068 0.585613 0.918688 11.00000 0.02801 0.04283 =
0.02381 -0.00225 0.00212 -0.00401
AFIX 43
H33 2 1.047862 0.591326 0.886503 11.00000 -1.20000
AFIX 0
C34 1 1.026053 0.607532 0.980050 11.00000 0.03515 0.03957 =
0.03053 -0.00381 -0.00228 -0.00389
AFIX 43
H34 2 1.117493 0.628649 0.990115 11.00000 -1.20000
AFIX 0
C35 1 0.934941 0.598867 1.026522 11.00000 0.04309 0.03803 =
0.02187 -0.00594 -0.00337 0.00839
AFIX 43
H35 2 0.963887 0.614196 1.068491 11.00000 -1.20000
AFIX 0
C36 1 0.801571 0.568045 1.012734 11.00000 0.03818 0.05874 =
0.02792 0.00420 0.01097 0.00503
AFIX 43
H36 2 0.739470 0.562244 1.045180 11.00000 -1.20000
AFIX 0
C37 1 0.758240 0.545494 0.951262 11.00000 0.02506 0.04813 =
0.02921 0.00002 0.00403 -0.00062
AFIX 43
H37 2 0.667161 0.523937 0.941264 11.00000 -1.20000
AFIX 0
S1 6 0.981079 0.266454 0.442561 11.00000 0.01901 0.02520 =
0.02131 -0.00127 0.00129 -0.00026
C2 1 0.806600 0.282450 0.466461 11.00000 0.01779 0.02479 =
0.02624 0.00024 0.00184 -0.00114
C3 1 0.695494 0.275620 0.419345 11.00000 0.02494 0.02767 =
0.02352 -0.00024 0.00019 -0.00001
AFIX 43
H3 2 0.713154 0.261399 0.377722 11.00000 -1.20000
AFIX 0
C4 1 0.558670 0.289955 0.434300 11.00000 0.02093 0.03952 =
0.03819 0.00158 -0.00114 -0.00306
AFIX 43
H4 2 0.481568 0.286110 0.402476 11.00000 -1.20000
AFIX 0
C5 1 0.532759 0.309730 0.494734 11.00000 0.01880 0.04254 =
0.04413 0.00259 0.00810 -0.00084
AFIX 43
H5 2 0.438249 0.319746 0.504337 11.00000 -1.20000
AFIX 0
C6 1 0.644406 0.315064 0.541655 11.00000 0.03145 0.04500 =
0.02860 -0.00097 0.01141 0.00192
AFIX 43
H6 2 0.625593 0.328103 0.583410 11.00000 -1.20000
AFIX 0
C7 1 0.782721 0.301615 0.528316 11.00000 0.02339 0.04292 =
0.02611 -0.00414 -0.00059 0.00198
AFIX 43
H7 2 0.859459 0.305301 0.560330 11.00000 -1.20000
AFIX 0
C8 1 1.079484 0.240381 0.515071 11.00000 0.01827 0.02648 =
0.02597 0.00092 0.00381 -0.00015
C9 1 1.071161 0.166321 0.529867 11.00000 0.02503 0.03268 =
0.03522 0.00087 -0.00065 -0.00526
AFIX 43
H9 2 1.022355 0.132622 0.501231 11.00000 -1.20000
AFIX 0
C10 1 1.135335 0.142128 0.587253 11.00000 0.03897 0.03680 =
0.04688 0.01702 0.00857 -0.00037
AFIX 43
H10 2 1.129932 0.091453 0.598692 11.00000 -1.20000
AFIX 0
C11 1 1.207969 0.192245 0.628284 11.00000 0.03070 0.04513 =
0.02438 0.00987 0.00323 0.00949
AFIX 43
H11 2 1.250484 0.175755 0.668052 11.00000 -1.20000
AFIX 0
C12 1 1.218548 0.265870 0.611461 11.00000 0.02810 0.04125 =
0.02560 -0.00334 0.00000 0.00541
AFIX 43
H12 2 1.270571 0.299375 0.639192 11.00000 -1.20000
AFIX 0
C13 1 1.153282 0.291047 0.554075 11.00000 0.02695 0.02940 =
0.02391 -0.00022 0.00168 0.00365
AFIX 43
H13 2 1.159333 0.341526 0.542120 11.00000 -1.20000
AFIX 0
C14 1 1.044376 0.357054 0.424605 11.00000 0.02525 0.02603 =
0.01875 -0.00131 -0.00228 -0.00157
C15 1 0.969135 0.419953 0.436499 11.00000 0.03199 0.02778 =
0.03769 -0.00264 0.01218 -0.00058
AFIX 43
H15 2 0.883316 0.416831 0.456542 11.00000 -1.20000
AFIX 0
C16 1 1.020556 0.487913 0.418771 11.00000 0.04703 0.02536 =
0.03857 -0.00399 0.01249 0.00225
AFIX 43
H16 2 0.968433 0.531666 0.425789 11.00000 -1.20000
AFIX 0
C17 1 1.147451 0.492563 0.390878 11.00000 0.04575 0.03194 =
0.02533 -0.00102 0.00764 -0.01232
AFIX 43
H17 2 1.183336 0.539392 0.379630 11.00000 -1.20000
AFIX 0
C18 1 1.221786 0.428422 0.379475 11.00000 0.02711 0.04301 =
0.02965 -0.00066 0.00609 -0.00435
AFIX 43
H18 2 1.309315 0.431529 0.360768 11.00000 -1.20000
AFIX 0
C19 1 1.169309 0.359772 0.395176 11.00000 0.02553 0.03367 =
0.02876 0.00240 0.00428 0.00079
AFIX 43
H19 2 1.218027 0.315628 0.385936 11.00000 -1.20000
AFIX 0
C1 1 0.389458 0.498875 0.568244 11.00000 0.04172 0.07180 =
0.06130 0.00950 0.00313 0.00352
AFIX 137
H1A 2 0.340100 0.507364 0.526281 11.00000 -1.50000
H1B 2 0.492426 0.497970 0.565103 11.00000 -1.50000
H1C 2 0.366186 0.538785 0.596796 11.00000 -1.50000
AFIX 0
O1 5 0.346688 0.431922 0.591578 11.00000 0.04807 0.06227 =
0.06804 -0.01195 0.00249 -0.00854
AFIX 147
H1 2 0.414572 0.412812 0.614234 11.00000 -1.50000
AFIX 0
HKLF 4
REM i1341b_autored_a.res in P2(1)/n
REM wR2 = 0.0799, GooF = S = 1.072, Restrained GooF = 1.072 for all data
REM R1 = 0.0313 for 6142 Fo > 4sig(Fo) and 0.0366 for all 6743 data
REM 408 parameters refined using 0 restraints
END
WGHT 0.0300 13.4484
REM Highest difference peak 2.448, deepest hole -2.102, 1-sigma level 0.112
Q1 1 0.5810 0.3182 0.7930 11.00000 0.05 2.45
Q2 1 0.4719 0.3657 0.7849 11.00000 0.05 0.88
Q3 1 0.4219 0.3205 0.8238 11.00000 0.05 0.82
Q4 1 0.4850 0.4194 0.8345 11.00000 0.05 0.77
Q5 1 0.5102 0.3466 0.8368 11.00000 0.05 0.76
Q6 1 0.9383 0.6334 0.8340 11.00000 0.05 0.74
Q7 1 0.6249 0.3973 0.8055 11.00000 0.05 0.64
Q8 1 0.9373 0.2008 0.4589 11.00000 0.05 0.63
Q9 1 0.5161 0.3020 0.8474 11.00000 0.05 0.60
Q10 1 0.5562 0.4331 0.7936 11.00000 0.05 0.60
;
_shelx_res_checksum 81884
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.59944(13) 0.41086(6) 0.70016(5) 0.0333(2) Uani d 1 . .
Hg Hg1 0.54319(2) 0.35810(2) 0.80553(2) 0.02241(7) Uani d 1 . .
Cl Cl2 0.37497(11) 0.25678(6) 0.77766(5) 0.0293(2) Uani d 1 . .
Cl Cl3 0.76456(11) 0.32714(6) 0.87198(5) 0.0282(2) Uani d 1 . .
Cl Cl4 0.44023(12) 0.45546(7) 0.86876(6) 0.0366(3) Uani d 1 . .
S S2 0.78402(10) 0.52803(5) 0.82731(5) 0.0201(2) Uani d 1 . .
C C20 0.9390(4) 0.5172(2) 0.78599(19) 0.0211(8) Uani d 1 . .
C C21 0.9934(5) 0.4454(2) 0.7864(2) 0.0272(9) Uani d 1 . .
H H21 0.946053 0.406119 0.805593 0.033 Uiso calc 1 . .
C C22 1.1182(5) 0.4324(3) 0.7581(2) 0.0340(11) Uani d 1 . .
H H22 1.157445 0.384013 0.758005 0.041 Uiso calc 1 . .
C C23 1.1851(5) 0.4902(3) 0.7302(2) 0.0309(10) Uani d 1 . .
H H23 1.271514 0.481399 0.711697 0.037 Uiso calc 1 . .
C C24 1.1277(5) 0.5606(3) 0.7290(2) 0.0290(10) Uani d 1 . .
H H24 1.173856 0.599328 0.708548 0.035 Uiso calc 1 . .
C C25 1.0038(5) 0.5755(2) 0.7570(2) 0.0237(9) Uani d 1 . .
H H25 0.964611 0.623926 0.756497 0.028 Uiso calc 1 . .
C C26 0.6957(4) 0.6094(2) 0.7969(2) 0.0214(8) Uani d 1 . .
C C27 0.7468(5) 0.6803(3) 0.8110(2) 0.0297(10) Uani d 1 . .
H H27 0.833578 0.687344 0.836611 0.036 Uiso calc 1 . .
C C28 0.6686(5) 0.7404(3) 0.7869(2) 0.0344(11) Uani d 1 . .
H H28 0.701249 0.789254 0.796272 0.041 Uiso calc 1 . .
C C29 0.5431(5) 0.7295(3) 0.7492(2) 0.0318(10) Uani d 1 . .
H H29 0.490540 0.770944 0.732394 0.038 Uiso calc 1 . .
C C30 0.4938(5) 0.6590(3) 0.7358(2) 0.0329(11) Uani d 1 . .
H H30 0.407356 0.652281 0.709896 0.039 Uiso calc 1 . .
C C31 0.5691(4) 0.5979(3) 0.7598(2) 0.0249(9) Uani d 1 . .
H H31 0.534816 0.549215 0.750944 0.030 Uiso calc 1 . .
C C32 0.8516(5) 0.5553(2) 0.9050(2) 0.0239(9) Uani d 1 . .
C C33 0.9851(5) 0.5856(3) 0.9187(2) 0.0316(10) Uani d 1 . .
H H33 1.047862 0.591326 0.886503 0.038 Uiso calc 1 . .
C C34 1.0261(5) 0.6075(3) 0.9800(2) 0.0354(11) Uani d 1 . .
H H34 1.117493 0.628649 0.990115 0.042 Uiso calc 1 . .
C C35 0.9349(5) 0.5989(3) 1.0265(2) 0.0347(11) Uani d 1 . .
H H35 0.963887 0.614196 1.068491 0.042 Uiso calc 1 . .
C C36 0.8016(6) 0.5680(3) 1.0127(2) 0.0411(13) Uani d 1 . .
H H36 0.739470 0.562244 1.045180 0.049 Uiso calc 1 . .
C C37 0.7582(5) 0.5455(3) 0.9513(2) 0.0340(11) Uani d 1 . .
H H37 0.667161 0.523937 0.941264 0.041 Uiso calc 1 . .
S S1 0.98108(10) 0.26645(6) 0.44256(5) 0.0219(2) Uani d 1 . .
C C2 0.8066(4) 0.2824(2) 0.4665(2) 0.0230(9) Uani d 1 . .
C C3 0.6955(5) 0.2756(2) 0.4193(2) 0.0255(9) Uani d 1 . .
H H3 0.713154 0.261399 0.377722 0.031 Uiso calc 1 . .
C C4 0.5587(5) 0.2900(3) 0.4343(2) 0.0331(11) Uani d 1 . .
H H4 0.481568 0.286110 0.402476 0.040 Uiso calc 1 . .
C C5 0.5328(5) 0.3097(3) 0.4947(2) 0.0348(11) Uani d 1 . .
H H5 0.438249 0.319746 0.504337 0.042 Uiso calc 1 . .
C C6 0.6444(5) 0.3151(3) 0.5417(2) 0.0345(11) Uani d 1 . .
H H6 0.625593 0.328103 0.583410 0.041 Uiso calc 1 . .
C C7 0.7827(5) 0.3016(3) 0.5283(2) 0.0310(10) Uani d 1 . .
H H7 0.859459 0.305301 0.560330 0.037 Uiso calc 1 . .
C C8 1.0795(4) 0.2404(2) 0.5151(2) 0.0235(9) Uani d 1 . .
C C9 1.0712(5) 0.1663(3) 0.5299(2) 0.0312(10) Uani d 1 . .
H H9 1.022355 0.132622 0.501231 0.037 Uiso calc 1 . .
C C10 1.1353(6) 0.1421(3) 0.5873(3) 0.0406(13) Uani d 1 . .
H H10 1.129932 0.091453 0.598692 0.049 Uiso calc 1 . .
C C11 1.2080(5) 0.1922(3) 0.6283(2) 0.0334(11) Uani d 1 . .
H H11 1.250484 0.175755 0.668052 0.040 Uiso calc 1 . .
C C12 1.2185(5) 0.2659(3) 0.6115(2) 0.0318(10) Uani d 1 . .
H H12 1.270571 0.299375 0.639192 0.038 Uiso calc 1 . .
C C13 1.1533(5) 0.2910(3) 0.5541(2) 0.0268(9) Uani d 1 . .
H H13 1.159333 0.341526 0.542120 0.032 Uiso calc 1 . .
C C14 1.0444(5) 0.3571(2) 0.4246(2) 0.0236(9) Uani d 1 . .
C C15 0.9691(5) 0.4200(3) 0.4365(2) 0.0319(10) Uani d 1 . .
H H15 0.883316 0.416831 0.456542 0.038 Uiso calc 1 . .
C C16 1.0206(6) 0.4879(3) 0.4188(2) 0.0365(11) Uani d 1 . .
H H16 0.968433 0.531666 0.425789 0.044 Uiso calc 1 . .
C C17 1.1475(6) 0.4926(3) 0.3909(2) 0.0341(11) Uani d 1 . .
H H17 1.183336 0.539392 0.379630 0.041 Uiso calc 1 . .
C C18 1.2218(5) 0.4284(3) 0.3795(2) 0.0330(11) Uani d 1 . .
H H18 1.309315 0.431529 0.360768 0.040 Uiso calc 1 . .
C C19 1.1693(5) 0.3598(3) 0.3952(2) 0.0292(10) Uani d 1 . .
H H19 1.218027 0.315628 0.385936 0.035 Uiso calc 1 . .
C C1 0.3895(7) 0.4989(4) 0.5682(3) 0.0584(17) Uani d 1 . .
H H1A 0.340100 0.507364 0.526281 0.088 Uiso calc 1 . .
H H1B 0.492426 0.497970 0.565103 0.088 Uiso calc 1 . .
H H1C 0.366186 0.538785 0.596796 0.088 Uiso calc 1 . .
O O1 0.3467(5) 0.4319(3) 0.5916(2) 0.0596(12) Uani d 1 . .
H H1 0.414572 0.412812 0.614234 0.089 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0466(6) 0.0291(6) 0.0259(5) 0.0051(5) 0.0120(5) 0.0060(4)
Hg1 0.02457(10) 0.02156(10) 0.02097(10) -0.00267(6) 0.00126(7) 0.00035(6)
Cl2 0.0311(5) 0.0242(5) 0.0322(5) -0.0075(4) 0.0000(4) -0.0037(4)
Cl3 0.0245(5) 0.0308(5) 0.0282(5) -0.0029(4) -0.0029(4) 0.0062(4)
Cl4 0.0331(6) 0.0356(6) 0.0431(7) -0.0021(5) 0.0143(5) -0.0141(5)
S2 0.0189(4) 0.0194(5) 0.0218(5) -0.0003(4) 0.0010(4) 0.0019(4)
C20 0.0184(19) 0.023(2) 0.021(2) -0.0013(16) -0.0003(15) -0.0010(17)
C21 0.029(2) 0.022(2) 0.031(2) -0.0004(18) 0.0063(18) 0.0032(18)
C22 0.031(2) 0.026(2) 0.047(3) 0.0064(19) 0.009(2) -0.001(2)
C23 0.026(2) 0.033(3) 0.036(3) 0.0004(19) 0.0085(19) -0.003(2)
C24 0.028(2) 0.029(2) 0.030(2) -0.0072(19) 0.0030(18) 0.0010(19)
C25 0.027(2) 0.021(2) 0.023(2) -0.0024(17) 0.0008(17) 0.0006(17)
C26 0.021(2) 0.018(2) 0.026(2) 0.0020(16) 0.0043(16) 0.0026(17)
C27 0.029(2) 0.027(2) 0.032(2) -0.0023(19) -0.0005(19) -0.002(2)
C28 0.042(3) 0.021(2) 0.042(3) -0.001(2) 0.009(2) -0.002(2)
C29 0.030(2) 0.026(2) 0.040(3) 0.0071(19) 0.009(2) 0.008(2)
C30 0.023(2) 0.036(3) 0.039(3) 0.0007(19) 0.000(2) 0.013(2)
C31 0.022(2) 0.026(2) 0.027(2) -0.0020(17) 0.0034(17) 0.0018(18)
C32 0.024(2) 0.026(2) 0.021(2) 0.0039(17) -0.0018(17) -0.0014(17)
C33 0.028(2) 0.043(3) 0.024(2) -0.004(2) 0.0021(18) -0.002(2)
C34 0.035(3) 0.040(3) 0.031(3) -0.004(2) -0.002(2) -0.004(2)
C35 0.043(3) 0.038(3) 0.022(2) 0.008(2) -0.003(2) -0.006(2)
C36 0.038(3) 0.059(4) 0.028(3) 0.005(2) 0.011(2) 0.004(2)
C37 0.025(2) 0.048(3) 0.029(2) -0.001(2) 0.0040(19) 0.000(2)
S1 0.0190(5) 0.0252(5) 0.0213(5) -0.0003(4) 0.0013(4) -0.0013(4)
C2 0.0178(19) 0.025(2) 0.026(2) -0.0011(16) 0.0018(16) 0.0002(18)
C3 0.025(2) 0.028(2) 0.024(2) 0.0000(18) 0.0002(17) -0.0002(18)
C4 0.021(2) 0.040(3) 0.038(3) -0.0031(19) -0.0011(19) 0.002(2)
C5 0.019(2) 0.043(3) 0.044(3) -0.001(2) 0.008(2) 0.003(2)
C6 0.031(2) 0.045(3) 0.029(2) 0.002(2) 0.011(2) -0.001(2)
C7 0.023(2) 0.043(3) 0.026(2) 0.002(2) -0.0006(18) -0.004(2)
C8 0.0183(19) 0.026(2) 0.026(2) -0.0001(17) 0.0038(16) 0.0009(18)
C9 0.025(2) 0.033(3) 0.035(3) -0.0053(19) -0.0006(19) 0.001(2)
C10 0.039(3) 0.037(3) 0.047(3) 0.000(2) 0.009(2) 0.017(2)
C11 0.031(2) 0.045(3) 0.024(2) 0.009(2) 0.0032(19) 0.010(2)
C12 0.028(2) 0.041(3) 0.026(2) 0.005(2) 0.0000(18) -0.003(2)
C13 0.027(2) 0.029(2) 0.024(2) 0.0037(18) 0.0017(17) -0.0002(18)
C14 0.025(2) 0.026(2) 0.019(2) -0.0016(17) -0.0023(16) -0.0013(17)
C15 0.032(2) 0.028(2) 0.038(3) -0.001(2) 0.012(2) -0.003(2)
C16 0.047(3) 0.025(2) 0.039(3) 0.002(2) 0.012(2) -0.004(2)
C17 0.046(3) 0.032(3) 0.025(2) -0.012(2) 0.008(2) -0.001(2)
C18 0.027(2) 0.043(3) 0.030(2) -0.004(2) 0.0061(19) -0.001(2)
C19 0.026(2) 0.034(3) 0.029(2) 0.0008(18) 0.0043(19) 0.0024(19)
C1 0.042(3) 0.072(5) 0.061(4) 0.004(3) 0.003(3) 0.009(3)
O1 0.048(2) 0.062(3) 0.068(3) -0.009(2) 0.002(2) -0.012(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
1 -1 2 0.0261
-1 1 -2 0.0216
-1 2 2 0.0344
1 -2 -2 0.0307
0 1 1 0.0289
0 -1 -2 0.0430
0 1 0 0.0287
-1 -2 -1 0.0250
1 -2 2 0.0202
0 1 -2 0.0271
0 -1 2 0.0224
-2 1 0 0.0251
2 -1 0 0.0243
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl2 Hg1 Cl1 . . 104.45(4) ?
Cl2 Hg1 Cl3 . . 117.50(4) ?
Cl2 Hg1 Cl4 . . 112.63(4) ?
Cl3 Hg1 Cl1 . . 110.82(4) ?
Cl4 Hg1 Cl1 . . 109.71(4) ?
Cl4 Hg1 Cl3 . . 101.77(4) ?
C20 S2 C26 . . 106.8(2) ?
C20 S2 C32 . . 104.2(2) ?
C26 S2 C32 . . 102.9(2) ?
C21 C20 S2 . . 114.7(3) ?
C25 C20 S2 . . 123.2(3) ?
C25 C20 C21 . . 122.1(4) ?
C20 C21 H21 . . 120.7 ?
C22 C21 C20 . . 118.7(4) ?
C22 C21 H21 . . 120.7 ?
C21 C22 H22 . . 120.1 ?
C23 C22 C21 . . 119.8(4) ?
C23 C22 H22 . . 120.1 ?
C22 C23 H23 . . 119.7 ?
C22 C23 C24 . . 120.7(4) ?
C24 C23 H23 . . 119.7 ?
C23 C24 H24 . . 119.5 ?
C23 C24 C25 . . 121.0(4) ?
C25 C24 H24 . . 119.5 ?
C20 C25 H25 . . 121.1 ?
C24 C25 C20 . . 117.7(4) ?
C24 C25 H25 . . 121.1 ?
C27 C26 S2 . . 122.7(3) ?
C31 C26 S2 . . 115.6(3) ?
C31 C26 C27 . . 121.7(4) ?
C26 C27 H27 . . 120.7 ?
C28 C27 C26 . . 118.6(4) ?
C28 C27 H27 . . 120.7 ?
C27 C28 H28 . . 119.9 ?
C29 C28 C27 . . 120.2(4) ?
C29 C28 H28 . . 119.9 ?
C28 C29 H29 . . 119.7 ?
C30 C29 C28 . . 120.5(4) ?
C30 C29 H29 . . 119.7 ?
C29 C30 H30 . . 119.7 ?
C29 C30 C31 . . 120.6(4) ?
C31 C30 H30 . . 119.7 ?
C26 C31 H31 . . 120.8 ?
C30 C31 C26 . . 118.4(4) ?
C30 C31 H31 . . 120.8 ?
C33 C32 S2 . . 123.2(3) ?
C33 C32 C37 . . 121.7(4) ?
C37 C32 S2 . . 115.0(3) ?
C32 C33 H33 . . 120.5 ?
C32 C33 C34 . . 119.0(4) ?
C34 C33 H33 . . 120.5 ?
C33 C34 H34 . . 119.9 ?
C35 C34 C33 . . 120.3(5) ?
C35 C34 H34 . . 119.9 ?
C34 C35 H35 . . 119.7 ?
C34 C35 C36 . . 120.6(4) ?
C36 C35 H35 . . 119.7 ?
C35 C36 H36 . . 120.0 ?
C35 C36 C37 . . 120.0(5) ?
C37 C36 H36 . . 120.0 ?
C32 C37 C36 . . 118.4(5) ?
C32 C37 H37 . . 120.8 ?
C36 C37 H37 . . 120.8 ?
C2 S1 C14 . . 104.2(2) ?
C8 S1 C2 . . 102.6(2) ?
C8 S1 C14 . . 105.5(2) ?
C3 C2 S1 . . 115.8(3) ?
C3 C2 C7 . . 121.7(4) ?
C7 C2 S1 . . 122.5(3) ?
C2 C3 H3 . . 120.7 ?
C4 C3 C2 . . 118.6(4) ?
C4 C3 H3 . . 120.7 ?
C3 C4 H4 . . 119.6 ?
C5 C4 C3 . . 120.8(4) ?
C5 C4 H4 . . 119.6 ?
C4 C5 H5 . . 120.0 ?
C4 C5 C6 . . 120.1(4) ?
C6 C5 H5 . . 120.0 ?
C5 C6 H6 . . 119.6 ?
C7 C6 C5 . . 120.7(5) ?
C7 C6 H6 . . 119.6 ?
C2 C7 H7 . . 120.9 ?
C6 C7 C2 . . 118.2(4) ?
C6 C7 H7 . . 120.9 ?
C9 C8 S1 . . 114.6(3) ?
C9 C8 C13 . . 122.9(4) ?
C13 C8 S1 . . 122.5(3) ?
C8 C9 H9 . . 120.7 ?
C8 C9 C10 . . 118.6(5) ?
C10 C9 H9 . . 120.7 ?
C9 C10 H10 . . 120.1 ?
C9 C10 C11 . . 119.9(5) ?
C11 C10 H10 . . 120.1 ?
C10 C11 H11 . . 119.8 ?
C12 C11 C10 . . 120.4(4) ?
C12 C11 H11 . . 119.8 ?
C11 C12 H12 . . 119.9 ?
C11 C12 C13 . . 120.3(5) ?
C13 C12 H12 . . 119.9 ?
C8 C13 C12 . . 117.9(4) ?
C8 C13 H13 . . 121.0 ?
C12 C13 H13 . . 121.0 ?
C15 C14 S1 . . 121.8(4) ?
C15 C14 C19 . . 121.9(4) ?
C19 C14 S1 . . 116.2(3) ?
C14 C15 H15 . . 120.5 ?
C14 C15 C16 . . 118.9(4) ?
C16 C15 H15 . . 120.5 ?
C15 C16 H16 . . 119.8 ?
C15 C16 C17 . . 120.5(5) ?
C17 C16 H16 . . 119.8 ?
C16 C17 H17 . . 120.2 ?
C16 C17 C18 . . 119.6(5) ?
C18 C17 H17 . . 120.2 ?
C17 C18 H18 . . 119.7 ?
C17 C18 C19 . . 120.5(4) ?
C19 C18 H18 . . 119.7 ?
C14 C19 C18 . . 118.5(4) ?
C14 C19 H19 . . 120.7 ?
C18 C19 H19 . . 120.7 ?
H1A C1 H1B . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
C1 O1 H1 . . 109.5 ?
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
Cl1 Hg1 . 2.5333(11) ?
Hg1 Cl2 . 2.4602(10) ?
Hg1 Cl3 . 2.4773(10) ?
Hg1 Cl4 . 2.4657(11) ?
S2 C20 . 1.783(4) ?
S2 C26 . 1.783(4) ?
S2 C32 . 1.784(4) ?
C20 C21 . 1.395(6) ?
C20 C25 . 1.390(6) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.389(6) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.380(7) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.382(7) ?
C24 H24 . 0.9500 ?
C24 C25 . 1.385(6) ?
C25 H25 . 0.9500 ?
C26 C27 . 1.392(6) ?
C26 C31 . 1.386(6) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.385(7) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.382(7) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.377(7) ?
C30 H30 . 0.9500 ?
C30 C31 . 1.385(6) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.380(6) ?
C32 C37 . 1.390(6) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.384(7) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.375(7) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.383(8) ?
C36 H36 . 0.9500 ?
C36 C37 . 1.394(7) ?
C37 H37 . 0.9500 ?
S1 C2 . 1.790(4) ?
S1 C8 . 1.789(4) ?
S1 C14 . 1.796(4) ?
C2 C3 . 1.388(6) ?
C2 C7 . 1.397(6) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.382(6) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.376(7) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.387(7) ?
C6 H6 . 0.9500 ?
C6 C7 . 1.382(7) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.379(7) ?
C8 C13 . 1.380(6) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.382(7) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.394(8) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.384(7) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.392(6) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.376(6) ?
C14 C19 . 1.384(6) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.385(7) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.386(7) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.387(7) ?
C18 H18 . 0.9500 ?
C18 C19 . 1.388(7) ?
C19 H19 . 0.9500 ?
C1 H1A . 0.9800 ?
C1 H1B . 0.9800 ?
C1 H1C . 0.9800 ?
C1 O1 . 1.382(8) ?
O1 H1 . 0.8400 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O1 H1 Cl1 1_555 0.84 2.41 3.187(5) 155
C3 H3 Cl2 4_665 0.95 2.75 3.631(4) 155
C10 H10 Cl4 2_646 0.95 2.65 3.588(6) 168
C13 H13 O1 1_655 0.95 2.56 3.192(7) 124
C19 H19 Cl3 4_665 0.95 2.64 3.542(5) 159
C21 H21 Cl3 1_555 0.95 2.72 3.639(4) 163
C31 H31 Cl1 1_555 0.95 2.81 3.630(5) 145
C36 H36 Cl4 3_667 0.95 2.62 3.573(5) 178
C37 H37 Cl4 1_555 0.95 2.81 3.712(5) 159
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S2 C20 C21 C22 . . . . -176.8(4) ?
S2 C20 C25 C24 . . . . 177.0(3) ?
S2 C26 C27 C28 . . . . -177.9(4) ?
S2 C26 C31 C30 . . . . 178.7(4) ?
S2 C32 C33 C34 . . . . 177.7(4) ?
S2 C32 C37 C36 . . . . -177.7(4) ?
C20 S2 C26 C27 . . . . -73.2(4) ?
C20 S2 C26 C31 . . . . 109.0(3) ?
C20 S2 C32 C33 . . . . 20.3(5) ?
C20 S2 C32 C37 . . . . -161.1(4) ?
C20 C21 C22 C23 . . . . -0.3(7) ?
C21 C20 C25 C24 . . . . -1.1(6) ?
C21 C22 C23 C24 . . . . -1.3(8) ?
C22 C23 C24 C25 . . . . 1.7(7) ?
C23 C24 C25 C20 . . . . -0.5(7) ?
C25 C20 C21 C22 . . . . 1.5(7) ?
C26 S2 C20 C21 . . . . -158.3(3) ?
C26 S2 C20 C25 . . . . 23.4(4) ?
C26 S2 C32 C33 . . . . -91.1(4) ?
C26 S2 C32 C37 . . . . 87.5(4) ?
C26 C27 C28 C29 . . . . -0.6(7) ?
C27 C26 C31 C30 . . . . 0.8(7) ?
C27 C28 C29 C30 . . . . 0.7(8) ?
C28 C29 C30 C31 . . . . -0.1(8) ?
C29 C30 C31 C26 . . . . -0.6(7) ?
C31 C26 C27 C28 . . . . -0.2(7) ?
C32 S2 C20 C21 . . . . 93.2(4) ?
C32 S2 C20 C25 . . . . -85.1(4) ?
C32 S2 C26 C27 . . . . 36.2(4) ?
C32 S2 C26 C31 . . . . -141.6(3) ?
C32 C33 C34 C35 . . . . 0.3(8) ?
C33 C32 C37 C36 . . . . 0.9(8) ?
C33 C34 C35 C36 . . . . 0.2(8) ?
C34 C35 C36 C37 . . . . -0.1(8) ?
C35 C36 C37 C32 . . . . -0.4(8) ?
C37 C32 C33 C34 . . . . -0.8(8) ?
S1 C2 C3 C4 . . . . -177.7(4) ?
S1 C2 C7 C6 . . . . 178.0(4) ?
S1 C8 C9 C10 . . . . -175.4(4) ?
S1 C8 C13 C12 . . . . 175.8(3) ?
S1 C14 C15 C16 . . . . -177.0(4) ?
S1 C14 C19 C18 . . . . 179.1(4) ?
C2 S1 C8 C9 . . . . 85.4(4) ?
C2 S1 C8 C13 . . . . -92.3(4) ?
C2 S1 C14 C15 . . . . 6.7(4) ?
C2 S1 C14 C19 . . . . -170.1(3) ?
C2 C3 C4 C5 . . . . -0.8(7) ?
C3 C2 C7 C6 . . . . -1.1(7) ?
C3 C4 C5 C6 . . . . -0.4(8) ?
C4 C5 C6 C7 . . . . 0.8(8) ?
C5 C6 C7 C2 . . . . -0.1(8) ?
C7 C2 C3 C4 . . . . 1.5(7) ?
C8 S1 C2 C3 . . . . -156.0(3) ?
C8 S1 C2 C7 . . . . 24.9(4) ?
C8 S1 C14 C15 . . . . -100.9(4) ?
C8 S1 C14 C19 . . . . 82.3(4) ?
C8 C9 C10 C11 . . . . -0.8(8) ?
C9 C8 C13 C12 . . . . -1.7(7) ?
C9 C10 C11 C12 . . . . -1.2(8) ?
C10 C11 C12 C13 . . . . 1.8(7) ?
C11 C12 C13 C8 . . . . -0.4(7) ?
C13 C8 C9 C10 . . . . 2.3(7) ?
C14 S1 C2 C3 . . . . 94.3(4) ?
C14 S1 C2 C7 . . . . -84.9(4) ?
C14 S1 C8 C9 . . . . -165.8(3) ?
C14 S1 C8 C13 . . . . 16.5(4) ?
C14 C15 C16 C17 . . . . -1.5(8) ?
C15 C14 C19 C18 . . . . 2.3(7) ?
C15 C16 C17 C18 . . . . 1.4(8) ?
C16 C17 C18 C19 . . . . 0.7(7) ?
C17 C18 C19 C14 . . . . -2.5(7) ?
C19 C14 C15 C16 . . . . -0.4(7) ?