#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/38/7153834.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_7153834
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_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           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 115.888(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1361(9)
_cell_length_b                   11.0596(5)
_cell_length_c                   20.1127(9)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    180
_cell_measurement_theta_max      76
_cell_measurement_theta_min      4
_cell_volume                     3629.3(3)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_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      180
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14943
_diffrn_reflns_theta_full        68.385
_diffrn_reflns_theta_max         75.984
_diffrn_reflns_theta_min         4.686
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.735
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1792.000
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.47
_refine_diff_density_min         -2.48
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9890
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7279
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.0094938
_refine_ls_shift/su_mean         0.0005521
_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: 
 0.375E+04 0.614E+04 0.382E+04 0.167E+04 421. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3006
_refine_ls_wR_factor_gt          0.2934
_refine_ls_wR_factor_ref         0.3006
_reflns_limit_h_max              20
_reflns_limit_h_min              -22
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5978
_reflns_number_total             7289
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.71
_oxford_diffrn_Wilson_scale      0.83
_oxford_refine_ls_r_factor_ref   0.1200
_oxford_refine_ls_scale          1.439(15)
_oxford_reflns_number_all        7279
_oxford_reflns_threshold_expression_ref I>-3.0\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_sg_symbol_H-M      'P 1 21/a 1 '
_cod_original_formula_sum        'C36 H39 Cl1 Hg1 O4 S4'
_cod_database_code               7153834
#BEGIN Tags that were not found in dictionaries:
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S, U'S 
SUMFIX ELEMENT SCALES 
RIDE C   (   4,X'S) H   ( 371,X'S) 
RIDE C   (   5,X'S) H   (  41,X'S) 
RIDE C   (   6,X'S) H   (  51,X'S) 
RIDE C   (  10,X'S) H   ( 471,X'S) 
RIDE C   (  11,X'S) H   ( 461,X'S) 
RIDE C   (  12,X'S) H   ( 451,X'S) 
RIDE C   (  16,X'S) H   ( 441,X'S) 
RIDE C   (  17,X'S) H   ( 431,X'S) 
RIDE C   (  18,X'S) H   ( 421,X'S) 
RIDE C   (  22,X'S) H   ( 411,X'S) 
RIDE C   (  23,X'S) H   ( 401,X'S) 
RIDE C   (  24,X'S) H   ( 391,X'S) 
RIDE C   (  30,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   (  31,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   (  32,X'S) H   (1031,X'S) H   (1032,X'S) H   (1033,X'S) 
RIDE C   (  34,X'S) H   ( 121,X'S) H   ( 122,X'S) 
RIDE C   (  35,X'S) H   ( 131,X'S) H   ( 132,X'S) 
RIDE C   (  36,X'S) H   ( 141,X'S) H   ( 142,X'S) H   ( 143,X'S) 
RIDE C   (  38,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  39,X'S) H   ( 211,X'S) H   ( 212,X'S) 
RIDE C   (  40,X'S) H   ( 221,X'S) H   ( 222,X'S) H   ( 223,X'S) 
RIDE C   (  42,X'S) H   ( 281,X'S) H   ( 282,X'S) 
RIDE C   (  43,X'S) H   ( 291,X'S) H   ( 292,X'S) 
RIDE C   (  44,X'S) H   ( 301,X'S) H   ( 302,X'S) H   ( 303,X'S) 
RIDE C   ( 130,X'S) H   (2011,X'S) H   (2012,X'S) 
RIDE C   ( 131,X'S) H   (2021,X'S) H   (2022,X'S) 
RIDE C   ( 132,X'S) H   (2031,X'S) H   (2032,X'S) H   (2033,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 1.441000 , 0.005000 = O(29) TO C(30) 
DISTANCE 1.525000 , 0.005000 = C(30) TO C(31) 
DISTANCE 1.539000 , 0.005000 = 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) 
DISTANCE 1.441000 , 0.005000 = O(29) TO C(130) 
DISTANCE 1.525000 , 0.005000 = C(130) TO C(131) 
DISTANCE 1.539000 , 0.005000 = C(131) TO C(132) 
ANGLE 109.000000 , 1.000000 = O(29) TO C(130) TO C(131) 
ANGLE 109.000000 , 1.000000 = C(130) TO C(131) TO C(132) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(30) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(31) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(32) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(130) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(131) 
U(IJ)'S  0.0, 0.010000 = O(29) TO C(132) 
U(IJ)'S  0.0, 0.010000 = CL(46) TO CL(48) 
U(IJ)'S  0.0, 0.010000 = C(38) TO C(39) 
U(IJ)'S  0.0, 0.010000 = C(39) TO C(40) 
END                                                                             
;
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z
x+1/2,-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 1.1389(11) 0.9290(15) 1.3285(9) 0.0386 1.0000 Uani . . . .
S2 S 1.0463(2) 0.9886(4) 1.2597(2) 0.0444 1.0000 Uani . . . .
C3 C 1.0668(9) 1.0508(15) 1.1883(8) 0.0344 1.0000 Uani . . . .
C4 C 1.0312(10) 1.1638(15) 1.1628(9) 0.0397 1.0000 Uani . . . .
C5 C 1.0364(10) 1.2179(19) 1.1011(9) 0.0468 1.0000 Uani . . . .
C6 C 1.0760(10) 1.1556(15) 1.0648(8) 0.0365 1.0000 Uani . . . .
C7 C 1.1103(9) 1.0412(16) 1.0915(8) 0.0372 1.0000 Uani . . . .
S8 S 1.1474(3) 0.9673(4) 1.0344(2) 0.0434 1.0000 Uani . . . .
C9 C 1.2435(10) 0.9011(14) 1.0930(8) 0.0353 1.0000 Uani . . . .
C10 C 1.2544(12) 0.7815(15) 1.0723(10) 0.0440 1.0000 Uani . . . .
C11 C 1.3272(15) 0.7283(18) 1.1068(14) 0.0640 1.0000 Uani . . . .
C12 C 1.3937(11) 0.7864(16) 1.1657(11) 0.0438 1.0000 Uani . . . .
C13 C 1.3782(12) 0.9039(16) 1.1849(9) 0.0474 1.0000 Uani . . . .
S14 S 1.4714(3) 0.9813(5) 1.2482(2) 0.0518 1.0000 Uani . . . .
C15 C 1.4471(10) 1.066(2) 1.3122(9) 0.0499 1.0000 Uani . . . .
C16 C 1.4789(12) 1.1788(17) 1.3277(11) 0.0533 1.0000 Uani . . . .
C17 C 1.4724(12) 1.248(2) 1.3826(11) 0.0580 1.0000 Uani . . . .
C18 C 1.4341(12) 1.1964(17) 1.4234(10) 0.0530 1.0000 Uani . . . .
C19 C 1.4038(10) 1.0843(19) 1.4070(9) 0.0443 1.0000 Uani . . . .
S20 S 1.3708(3) 1.0205(5) 1.4716(2) 0.0477 1.0000 Uani . . . .
C21 C 1.2784(11) 0.9397(15) 1.4198(8) 0.0381 1.0000 Uani . . . .
C22 C 1.2729(13) 0.8261(15) 1.4460(9) 0.0467 1.0000 Uani . . . .
C23 C 1.2003(16) 0.762(2) 1.4146(11) 0.0654 1.0000 Uani . . . .
C24 C 1.1344(14) 0.8129(17) 1.3562(10) 0.0543 1.0000 Uani . . . .
C25 C 1.1085(9) 0.9897(17) 1.1547(9) 0.0389 1.0000 Uani . . . .
C26 C 1.3071(10) 0.9631(16) 1.1500(8) 0.0361 1.0000 Uani . . . .
C27 C 1.4085(10) 1.0128(18) 1.3510(8) 0.0449 1.0000 Uani . . . .
C28 C 1.2111(10) 0.9904(14) 1.3600(8) 0.0357 1.0000 Uani . . . .
O29 O 1.1431(9) 0.8870(11) 1.1808(7) 0.0575 1.0000 Uani D U . .
C30 C 1.1073(16) 0.7694(13) 1.158(2) 0.0593 0.4973 Uani D U 1 1
C31 C 1.1709(17) 0.6751(16) 1.2023(16) 0.0541 0.4973 Uani D U 1 1
C32 C 1.137(2) 0.5485(16) 1.174(2) 0.0569 0.4973 Uani D U 1 1
O33 O 1.2923(7) 1.0717(9) 1.1722(5) 0.0323 1.0000 Uani . . . .
C34 C 1.3058(13) 1.1762(14) 1.1330(9) 0.0436 1.0000 Uani . . . .
C35 C 1.2895(12) 1.2893(18) 1.1687(12) 0.0545 1.0000 Uani . . . .
C36 C 1.3076(16) 1.4014(15) 1.1344(15) 0.0680 1.0000 Uani . . . .
O37 O 1.3780(7) 0.9012(12) 1.3359(6) 0.0439 1.0000 Uani . . . .
C38 C 1.4300(16) 0.803(2) 1.3813(13) 0.0672 1.0000 Uani . U . .
C39 C 1.3909(18) 0.692(2) 1.3512(15) 0.0826 1.0000 Uani . U . .
C40 C 1.4345(19) 0.578(3) 1.4002(17) 0.0907 1.0000 Uani . U . .
O41 O 1.2167(7) 1.0998(9) 1.3315(5) 0.0335 1.0000 Uani . . . .
C42 C 1.2054(11) 1.2018(13) 1.3704(8) 0.0385 1.0000 Uani . . . .
C43 C 1.2130(14) 1.3151(16) 1.3303(10) 0.0515 1.0000 Uani . . . .
C44 C 1.2050(16) 1.4264(18) 1.3698(12) 0.0638 1.0000 Uani . . . .
Hg45 Hg 0.97853(5) 1.37762(7) 1.06202(4) 0.0445 0.9115 Uani . . 2 1
Cl46 Cl 0.9084(4) 1.5573(5) 1.0173(3) 0.0622 0.9115 Uani . U 2 1
Hg47 Hg 1.5235(8) 1.3850(10) 1.4335(7) 0.0722 0.0885 Uani . . 2 2
Cl48 Cl 1.591(4) 1.573(6) 1.483(3) 0.0655 0.0885 Uani . U 2 2
C130 C 1.096(2) 0.7858(17) 1.1381(14) 0.0576 0.5027 Uani D U 1 2
C131 C 1.112(2) 0.6725(17) 1.186(2) 0.0692 0.5027 Uani D U 1 2
C132 C 1.182(3) 0.598(3) 1.181(2) 0.0619 0.5027 Uani D U 1 2
H51 H 1.0799 1.1912 1.0235 0.0444 1.0000 Uiso R . . .
H121 H 1.3612 1.1764 1.1403 0.0535 1.0000 Uiso R . . .
H122 H 1.2705 1.1719 1.0817 0.0535 1.0000 Uiso R . . .
H131 H 1.3235 1.2906 1.2204 0.0672 1.0000 Uiso R . . .
H132 H 1.2336 1.2890 1.1599 0.0672 1.0000 Uiso R . . .
H141 H 1.2964 1.4722 1.1552 0.0815 1.0000 Uiso R . . .
H142 H 1.3635 1.4016 1.1432 0.0815 1.0000 Uiso R . . .
H143 H 1.2737 1.4000 1.0827 0.0815 1.0000 Uiso R . . .
H201 H 1.4379 0.8122 1.4309 0.0673 1.0000 Uiso R . . .
H202 H 1.4815 0.8061 1.3796 0.0673 1.0000 Uiso R . . .
H211 H 1.3365 0.6973 1.3463 0.1067 1.0000 Uiso R . . .
H212 H 1.3897 0.6816 1.3039 0.1067 1.0000 Uiso R . . .
H281 H 1.2456 1.2024 1.4204 0.0470 1.0000 Uiso R . . .
H282 H 1.1523 1.1992 1.3689 0.0470 1.0000 Uiso R . . .
H291 H 1.2649 1.3141 1.3295 0.0631 1.0000 Uiso R . . .
H292 H 1.1709 1.3154 1.2810 0.0631 1.0000 Uiso R . . .
H301 H 1.2104 1.4960 1.3447 0.0783 1.0000 Uiso R . . .
H302 H 1.2470 1.4263 1.4191 0.0783 1.0000 Uiso R . . .
H303 H 1.1530 1.4275 1.3706 0.0783 1.0000 Uiso R . . .
H371 H 1.0042 1.2060 1.1870 0.0502 1.0000 Uiso R . . .
H391 H 1.0841 0.7701 1.3333 0.0615 1.0000 Uiso R . . .
H401 H 1.1955 0.6846 1.4328 0.0759 1.0000 Uiso R . . .
H411 H 1.3195 0.7906 1.4849 0.0618 1.0000 Uiso R . . .
H441 H 1.5054 1.2120 1.3003 0.0634 1.0000 Uiso R . . .
H451 H 1.4448 0.7469 1.1922 0.0552 1.0000 Uiso R . . .
H461 H 1.3350 0.6496 1.0920 0.0704 1.0000 Uiso R . . .
H471 H 1.2104 0.7393 1.0345 0.0613 1.0000 Uiso R . . .
H1011 H 1.0569 0.7589 1.1606 0.0727 0.4973 Uiso R . 1 1
H1012 H 1.0983 0.7612 1.1075 0.0727 0.4973 Uiso R . 1 1
H1021 H 1.1805 0.6843 1.2524 0.0615 0.4973 Uiso R . 1 1
H1022 H 1.2210 0.6849 1.1985 0.0615 0.4973 Uiso R . 1 1
H1031 H 1.1745 0.4888 1.2028 0.0706 0.4973 Uiso R . 1 1
H1032 H 1.0864 0.5390 1.1773 0.0706 0.4973 Uiso R . 1 1
H1033 H 1.1269 0.5396 1.1234 0.0706 0.4973 Uiso R . 1 1
H2011 H 1.0407 0.8089 1.1255 0.0705 0.5027 Uiso R . 1 2
H2012 H 1.1023 0.7737 1.0943 0.0705 0.5027 Uiso R . 1 2
H2021 H 1.1188 0.6881 1.2346 0.0772 0.5027 Uiso R . 1 2
H2022 H 1.0684 0.6173 1.1622 0.0772 0.5027 Uiso R . 1 2
H2031 H 1.1932 0.5250 1.2080 0.0654 0.5027 Uiso R . 1 2
H2032 H 1.2255 0.6536 1.2046 0.0654 0.5027 Uiso R . 1 2
H2033 H 1.1751 0.5829 1.1322 0.0654 0.5027 Uiso R . 1 2
H221 H 1.4039 0.5081 1.3765 0.1293 1.0000 Uiso R . . .
H222 H 1.4356 0.5862 1.4477 0.1293 1.0000 Uiso R . . .
H223 H 1.4889 0.5706 1.4053 0.1293 1.0000 Uiso R . . .
H421 H 1.4279 1.2432 1.4603 0.0657 1.0000 Uiso R . . .
H431 H 1.4949 1.3275 1.3938 0.0775 0.9115 Uiso R . 2 1
H41 H 1.0118 1.2942 1.0832 0.0655 0.0885 Uiso R . 2 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'
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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_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 . 116.5(14) yes
S2 . C1 C28 . 124.7(13) yes
C24 . C1 C28 . 118.6(17) yes
C1 . S2 C3 . 108.3(7) yes
S2 . C3 C4 . 114.8(12) yes
S2 . C3 C25 . 123.8(13) yes
C4 . C3 C25 . 121.2(14) yes
C3 . C4 C5 . 120.2(15) yes
C3 . C4 H371 . 120.7 no
C5 . C4 H371 . 119.2 no
C4 . C5 C6 . 119.5(17) yes
C4 . C5 Hg45 . 119.0(12) yes
C6 . C5 Hg45 . 121.3(13) yes
C4 . C5 C6 . 119.5(17) yes
C4 . C5 H41 . 120.5 no
C6 . C5 H41 . 120.0 no
C5 . C6 C7 . 118.8(15) yes
C5 . C6 H51 . 120.0 no
C7 . C6 H51 . 121.1 no
C6 . C7 S8 . 113.5(11) yes
C6 . C7 C25 . 121.8(15) yes
S8 . C7 C25 . 124.5(14) yes
C7 . S8 C9 . 107.5(7) yes
S8 . C9 C10 . 114.1(13) yes
S8 . C9 C26 . 124.0(12) yes
C10 . C9 C26 . 121.6(17) yes
C9 . C10 C11 . 119.4(18) yes
C9 . C10 H471 . 121.0 no
C11 . C10 H471 . 119.6 no
C10 . C11 C12 . 121.4(17) yes
C10 . C11 H461 . 119.5 no
C12 . C11 H461 . 119.1 no
C11 . C12 C13 . 116.4(16) yes
C11 . C12 H451 . 121.6 no
C13 . C12 H451 . 122.0 no
C12 . C13 S14 . 112.7(14) yes
C12 . C13 C26 . 124.4(18) yes
S14 . C13 C26 . 121.5(13) yes
C13 . S14 C15 . 107.6(8) yes
S14 . C15 C16 . 115.7(15) yes
S14 . C15 C27 . 121.9(17) yes
C16 . C15 C27 . 121.9(19) yes
C15 . C16 C17 . 121.2(20) yes
C15 . C16 H441 . 119.6 no
C17 . C16 H441 . 119.1 no
C16 . C17 C18 . 118.0(19) yes
C16 . C17 H431 . 121.4 no
C18 . C17 H431 . 120.5 no
C16 . C17 C18 . 118.0(19) yes
C16 . C17 Hg47 . 134.5(17) yes
C18 . C17 Hg47 . 105.6(15) yes
C17 . C18 C19 . 119.2(18) yes
C17 . C18 H421 . 119.2 no
C19 . C18 H421 . 121.5 no
C18 . C19 S20 . 114.6(15) yes
C18 . C19 C27 . 123.8(18) yes
S20 . C19 C27 . 120.9(15) yes
C19 . S20 C21 . 107.5(7) yes
S20 . C21 C22 . 116.0(13) yes
S20 . C21 C28 . 123.0(13) yes
C22 . C21 C28 . 120.7(17) yes
C21 . C22 C23 . 120.3(18) yes
C21 . C22 H411 . 120.2 no
C23 . C22 H411 . 119.5 no
C22 . C23 C24 . 118.6(18) yes
C22 . C23 H401 . 121.0 no
C24 . C23 H401 . 120.4 no
C1 . C24 C23 . 121.9(18) yes
C1 . C24 H391 . 118.0 no
C23 . C24 H391 . 120.2 no
C7 . C25 C3 . 118.4(16) yes
C7 . C25 O29 . 121.5(15) yes
C3 . C25 O29 . 120.1(15) yes
C9 . C26 C13 . 116.8(16) yes
C9 . C26 O33 . 119.7(15) yes
C13 . C26 O33 . 123.2(15) yes
C19 . C27 C15 . 115.8(19) yes
C19 . C27 O37 . 122.6(16) yes
C15 . C27 O37 . 121.6(17) yes
C21 . C28 C1 . 119.9(15) yes
C21 . C28 O41 . 121.3(15) yes
C1 . C28 O41 . 118.7(14) yes
C25 . O29 C30 . 126.3(14) yes
C25 . O29 C130 . 112.4(16) yes
O29 . C30 C31 . 108.0(9) yes
O29 . C30 H1011 . 113.6 no
C31 . C30 H1011 . 112.3 no
O29 . C30 H1012 . 106.0 no
C31 . C30 H1012 . 107.2 no
H1011 . C30 H1012 . 109.5 no
C30 . C31 C32 . 108.8(9) yes
C30 . C31 H1021 . 107.1 no
C32 . C31 H1021 . 110.6 no
C30 . C31 H1022 . 112.2 no
C32 . C31 H1022 . 108.7 no
H1021 . C31 H1022 . 109.5 no
C31 . C32 H1031 . 109.5 no
C31 . C32 H1032 . 108.4 no
H1031 . C32 H1032 . 109.5 no
C31 . C32 H1033 . 110.4 no
H1031 . C32 H1033 . 109.5 no
H1032 . C32 H1033 . 109.5 no
C26 . O33 C34 . 114.7(11) yes
O33 . C34 C35 . 106.2(12) yes
O33 . C34 H121 . 109.2 no
C35 . C34 H121 . 109.4 no
O33 . C34 H122 . 110.5 no
C35 . C34 H122 . 111.9 no
H121 . C34 H122 . 109.5 no
C34 . C35 C36 . 109.2(15) yes
C34 . C35 H131 . 111.0 no
C36 . C35 H131 . 108.6 no
C34 . C35 H132 . 108.6 no
C36 . C35 H132 . 110.0 no
H131 . C35 H132 . 109.5 no
C35 . C36 H141 . 110.0 no
C35 . C36 H142 . 109.9 no
H141 . C36 H142 . 109.5 no
C35 . C36 H143 . 108.5 no
H141 . C36 H143 . 109.5 no
H142 . C36 H143 . 109.5 no
C27 . O37 C38 . 117.0(14) yes
O37 . C38 C39 . 108(2) yes
O37 . C38 H201 . 109.4 no
C39 . C38 H201 . 111.3 no
O37 . C38 H202 . 108.9 no
C39 . C38 H202 . 109.7 no
H201 . C38 H202 . 109.5 no
C38 . C39 C40 . 114(2) yes
C38 . C39 H211 . 107.4 no
C40 . C39 H211 . 109.0 no
C38 . C39 H212 . 108.9 no
C40 . C39 H212 . 108.2 no
H211 . C39 H212 . 109.5 no
C39 . C40 H221 . 108.4 no
C39 . C40 H222 . 109.6 no
H221 . C40 H222 . 109.5 no
C39 . C40 H223 . 110.4 no
H221 . C40 H223 . 109.5 no
H222 . C40 H223 . 109.5 no
C28 . O41 C42 . 114.4(11) yes
O41 . C42 C43 . 106.8(12) yes
O41 . C42 H281 . 110.9 no
C43 . C42 H281 . 110.4 no
O41 . C42 H282 . 110.0 no
C43 . C42 H282 . 109.3 no
H281 . C42 H282 . 109.5 no
C42 . C43 C44 . 109.8(14) yes
C42 . C43 H291 . 108.5 no
C44 . C43 H291 . 110.1 no
C42 . C43 H292 . 109.7 no
C44 . C43 H292 . 109.3 no
H291 . C43 H292 . 109.5 no
C43 . C44 H301 . 109.0 no
C43 . C44 H302 . 109.3 no
H301 . C44 H302 . 109.5 no
C43 . C44 H303 . 110.1 no
H301 . C44 H303 . 109.5 no
H302 . C44 H303 . 109.5 no
Cl46 2_787 Hg45 Hg45 2_787 35.59(9) yes
Cl46 2_787 Hg45 C5 . 93.1(5) yes
Hg45 2_787 Hg45 C5 . 128.7(5) yes
Cl46 2_787 Hg45 Cl46 . 88.62(15) yes
Hg45 2_787 Hg45 Cl46 . 53.03(13) yes
C5 . Hg45 Cl46 . 178.1(5) yes
Hg45 2_787 Cl46 Hg45 . 91.38(15) yes
Cl48 2_888 Hg47 Hg47 2_888 36.4(13) yes
Cl48 2_888 Hg47 C17 . 97.3(16) yes
Hg47 2_888 Hg47 C17 . 133.4(10) yes
Cl48 2_888 Hg47 Cl48 . 89.6(19) yes
Hg47 2_888 Hg47 Cl48 . 53.2(13) yes
C17 . Hg47 Cl48 . 171.0(16) yes
Hg47 2_888 Cl48 Hg47 . 90.4(19) yes
O29 . C130 C131 . 111.1(9) yes
O29 . C130 H2011 . 103.6 no
C131 . C130 H2011 . 106.6 no
O29 . C130 H2012 . 112.2 no
C131 . C130 H2012 . 113.4 no
H2011 . C130 H2012 . 109.5 no
C130 . C131 C132 . 109.7(10) yes
C130 . C131 H2021 . 113.6 no
C132 . C131 H2021 . 115.4 no
C130 . C131 H2022 . 108.6 no
C132 . C131 H2022 . 99.0 no
H2021 . C131 H2022 . 109.5 no
C131 . C132 H2031 . 113.6 no
C131 . C132 H2032 . 98.9 no
H2031 . C132 H2032 . 109.5 no
C131 . C132 H2033 . 115.3 no
H2031 . C132 H2033 . 109.5 no
H2032 . C132 H2033 . 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 . 1.773(18) yes
C1 C24 . 1.42(2) yes
C1 C28 . 1.36(2) yes
S2 C3 . 1.771(14) yes
C3 C4 . 1.40(2) yes
C3 C25 . 1.39(2) yes
C4 C5 . 1.42(2) yes
C4 H371 . 0.950 no
C5 C6 . 1.41(2) yes
C5 Hg45 . 2.030(19) yes
C5 C6 . 1.41(2) yes
C5 H41 . 0.950 no
C6 C7 . 1.41(2) yes
C6 H51 . 0.950 no
C7 S8 . 1.764(17) yes
C7 C25 . 1.41(2) yes
S8 C9 . 1.781(18) yes
C9 C10 . 1.43(2) yes
C9 C26 . 1.40(2) yes
C10 C11 . 1.33(3) yes
C10 H471 . 0.950 no
C11 C12 . 1.42(3) yes
C11 H461 . 0.950 no
C12 C13 . 1.42(2) yes
C12 H451 . 0.950 no
C13 S14 . 1.83(2) yes
C13 C26 . 1.34(2) yes
S14 C15 . 1.79(2) yes
C15 C16 . 1.36(3) yes
C15 C27 . 1.39(3) yes
C16 C17 . 1.39(3) yes
C16 H441 . 0.950 no
C17 C18 . 1.41(3) yes
C17 H431 . 0.950 no
C17 C18 . 1.41(3) yes
C17 Hg47 . 1.83(2) yes
C18 C19 . 1.34(3) yes
C18 H421 . 0.950 no
C19 S20 . 1.795(18) yes
C19 C27 . 1.41(2) yes
S20 C21 . 1.780(18) yes
C21 C22 . 1.38(2) yes
C21 C28 . 1.40(2) yes
C22 C23 . 1.38(3) yes
C22 H411 . 0.950 no
C23 C24 . 1.38(3) yes
C23 H401 . 0.950 no
C24 H391 . 0.950 no
C25 O29 . 1.29(2) yes
C26 O33 . 1.35(2) yes
C27 O37 . 1.33(2) yes
C28 O41 . 1.361(19) yes
O29 C30 . 1.438(5) yes
O29 C130 . 1.444(5) yes
C30 C31 . 1.524(5) yes
C30 H1011 . 0.950 no
C30 H1012 . 0.950 no
C31 C32 . 1.538(5) yes
C31 H1021 . 0.950 no
C31 H1022 . 0.950 no
C32 H1031 . 0.950 no
C32 H1032 . 0.950 no
C32 H1033 . 0.950 no
O33 C34 . 1.477(18) yes
C34 C35 . 1.53(3) yes
C34 H121 . 0.950 no
C34 H122 . 0.950 no
C35 C36 . 1.52(3) yes
C35 H131 . 0.950 no
C35 H132 . 0.950 no
C36 H141 . 0.950 no
C36 H142 . 0.950 no
C36 H143 . 0.950 no
O37 C38 . 1.47(3) yes
C38 C39 . 1.41(3) yes
C38 H201 . 0.950 no
C38 H202 . 0.950 no
C39 C40 . 1.58(4) yes
C39 H211 . 0.950 no
C39 H212 . 0.950 no
C40 H221 . 0.950 no
C40 H222 . 0.950 no
C40 H223 . 0.950 no
O41 C42 . 1.438(17) yes
C42 C43 . 1.53(2) yes
C42 H281 . 0.950 no
C42 H282 . 0.950 no
C43 C44 . 1.51(3) yes
C43 H291 . 0.950 no
C43 H292 . 0.950 no
C44 H301 . 0.950 no
C44 H302 . 0.950 no
C44 H303 . 0.950 no
Hg45 Cl46 2_787 3.182(5) yes
Hg45 Hg45 2_787 3.9818(16) yes
Hg45 Cl46 . 2.318(5) yes
Hg47 Cl48 2_888 3.24(6) yes
Hg47 Hg47 2_888 4.04(2) yes
Hg47 Cl48 . 2.40(7) yes
C130 C131 . 1.528(5) yes
C130 H2011 . 0.950 no
C130 H2012 . 0.950 no
C131 C132 . 1.538(5) yes
C131 H2021 . 0.950 no
C131 H2022 . 0.950 no
C132 H2031 . 0.950 no
C132 H2032 . 0.950 no
C132 H2033 . 0.950 no
loop_
_oxford_twin_element_scale_factors
0.795(4)
0.205(4)
#BEGIN Loops that were not found in dictionaries:
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
4 0 2 x
-3 1 4 x
-4 4 6 x
-5 3 8 x
3 6 1 x
-7 3 10 x
-3 2 7 x
-19 6 6 x
-19 6 5 x
-3 5 2 x
#END Loops that were not found in dictionaries
