#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:08:07 +0300 (Sun, 06 Sep 2020) $
#$Revision: 255944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126976.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_7126976
loop_
_publ_author_name
'Shin, Mingyeong'
'Seo, Sujin'
'Park, In-Hyeok'
'Lee, Eunji'
'Habata, Yoichi'
'Lee, Shim Sung'
_publ_section_title
;
 Metallosupramolecules of pillar[5]-bis-trithiacrown including a
 mercury(ii) iodide ion-triplet complex.
;
_journal_issue                   70
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10135
_journal_page_last               10138
_journal_paper_doi               10.1039/d0cc03902k
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C57 H70 Cl2 Hg O10 S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C59 H74 Cl6 Hg O10 S6'
_chemical_formula_weight         1548.83
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-19 deposited with the CCDC.	2020-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9926(6)
_cell_length_b                   27.2154(12)
_cell_length_c                   20.3121(11)
_cell_measurement_reflns_used    4913
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      2.50
_cell_volume                     6620.0(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28074
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.496
_exptl_absorpt_coefficient_mu    2.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6067
_refine_diff_density_max         1.724
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.029(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         12237
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0545P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1453
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                8250
_reflns_number_total             12237
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03902k2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7126975--7126978.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7126976
_shelx_shelxl_version_number     2014/7
_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   0.603
_shelx_estimated_absorpt_t_max   0.729
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg -0.01036(6) 0.36558(2) 0.40637(4) 0.0688(2) Uani 1 1 d . . . . .
Cl1 Cl 0.0320(4) 0.42352(12) 0.3247(2) 0.0790(12) Uani 1 1 d . . . . .
Cl2 Cl -0.1697(3) 0.36617(13) 0.4712(2) 0.0735(11) Uani 1 1 d . . . . .
S1 S 0.4279(5) 0.40687(17) 0.3618(3) 0.0990(16) Uani 1 1 d . . . . .
S2 S 0.1697(3) 0.33369(15) 0.47069(19) 0.0697(10) Uani 1 1 d . . . . .
S3 S -0.0110(3) 0.27333(10) 0.35564(16) 0.0514(8) Uani 1 1 d . . . . .
S4 S 0.6623(5) -0.01994(16) 0.5120(2) 0.0952(17) Uani 1 1 d . . . . .
S5 S 0.4246(4) -0.0456(2) 0.6656(2) 0.0980(16) Uani 1 1 d . . . . .
S6 S 0.0957(3) -0.10368(11) 0.59720(19) 0.0602(9) Uani 1 1 d . . . . .
O1 O 0.5114(7) 0.3001(2) 0.4277(3) 0.0404(19) Uani 1 1 d . . . . .
O2 O -0.1016(7) 0.1628(3) 0.3568(4) 0.049(2) Uani 1 1 d . . . . .
O3 O 0.5483(8) 0.0973(3) 0.4126(4) 0.051(2) Uani 1 1 d . . . . .
O4 O -0.0419(7) 0.0276(3) 0.5585(4) 0.047(2) Uani 1 1 d . . . . .
O5 O 0.2699(7) 0.2027(3) 0.2604(4) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.1878(8) 0.0198(3) 0.3644(4) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.2453(8) 0.2993(3) 0.6540(6) 0.079(3) Uani 1 1 d . . . . .
O8 O 0.5893(7) 0.1663(3) 0.6305(4) 0.054(2) Uani 1 1 d . . . . .
O9 O -0.1107(7) 0.2203(3) 0.5912(4) 0.052(2) Uani 1 1 d . . . . .
O10 O 0.2062(8) 0.1123(3) 0.7369(4) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.5227(9) 0.2484(4) 0.4251(5) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.4912(10) 0.2242(4) 0.3664(6) 0.035(2) Uani 1 1 d . . . . .
H2A H 0.4654 0.2423 0.3292 0.042 Uiso 1 1 calc R U . . .
C3 C 0.4982(9) 0.1724(4) 0.3631(5) 0.034(2) Uani 1 1 d . . . . .
C4 C 0.5411(10) 0.1480(4) 0.4185(6) 0.036(3) Uani 1 1 d . . . . .
C5 C 0.5705(10) 0.1724(4) 0.4766(5) 0.039(3) Uani 1 1 d . . . . .
H5A H 0.5972 0.1545 0.5138 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5606(8) 0.2240(4) 0.4802(5) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.5678(12) 0.3256(4) 0.3785(7) 0.059(4) Uani 1 1 d . . . . .
H7A H 0.5346 0.3175 0.3348 0.071 Uiso 1 1 calc R U . . .
H7B H 0.6467 0.3160 0.3802 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5577(13) 0.3806(5) 0.3911(9) 0.069(4) Uani 1 1 d . . . . .
H8A H 0.6184 0.3975 0.3699 0.082 Uiso 1 1 calc R U . . .
H8B H 0.5676 0.3865 0.4387 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3337(15) 0.3895(6) 0.4255(13) 0.109(7) Uani 1 1 d . . . . .
H9A H 0.3769 0.3853 0.4675 0.131 Uiso 1 1 calc R U . . .
H9B H 0.2797 0.4160 0.4310 0.131 Uiso 1 1 calc R U . . .
C10 C 0.2714(14) 0.3423(6) 0.4089(10) 0.086(5) Uani 1 1 d . . . . .
H10A H 0.3233 0.3145 0.4092 0.103 Uiso 1 1 calc R U . . .
H10B H 0.2338 0.3446 0.3649 0.103 Uiso 1 1 calc R U . . .
C11 C 0.1467(15) 0.2682(6) 0.4635(8) 0.078(5) Uani 1 1 d . . . . .
H11A H 0.2159 0.2515 0.4783 0.093 Uiso 1 1 calc R U . . .
H11B H 0.0896 0.2590 0.4940 0.093 Uiso 1 1 calc R U . . .
C12 C 0.1105(13) 0.2485(5) 0.3954(7) 0.063(4) Uani 1 1 d . . . . .
H12A H 0.0996 0.2129 0.3993 0.075 Uiso 1 1 calc R U . . .
H12B H 0.1724 0.2535 0.3665 0.075 Uiso 1 1 calc R U . . .
C13 C -0.1232(13) 0.2451(5) 0.3997(7) 0.059(4) Uani 1 1 d . . . . .
H13A H -0.0933 0.2346 0.4433 0.071 Uiso 1 1 calc R U . . .
H13B H -0.1808 0.2699 0.4064 0.071 Uiso 1 1 calc R U . . .
C14 C -0.1768(11) 0.2014(4) 0.3646(7) 0.055(3) Uani 1 1 d . . . . .
H14A H -0.2390 0.1896 0.3897 0.066 Uiso 1 1 calc R U . . .
H14B H -0.2073 0.2118 0.3210 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0900(10) 0.1291(4) 0.4076(6) 0.039(3) Uani 1 1 d . . . . .
C16 C -0.1218(9) 0.1389(4) 0.4716(6) 0.037(3) Uani 1 1 d . . . . .
H16A H -0.1546 0.1693 0.4810 0.045 Uiso 1 1 calc R U . . .
C17 C -0.1057(9) 0.1045(4) 0.5213(5) 0.033(2) Uani 1 1 d . . . . .
C18 C -0.0562(10) 0.0609(4) 0.5077(6) 0.038(3) Uani 1 1 d . . . . .
C19 C -0.0229(11) 0.0505(4) 0.4432(6) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.0105 0.0202 0.4343 0.053 Uiso 1 1 calc R U . . .
C20 C -0.0393(10) 0.0846(4) 0.3937(5) 0.039(3) Uani 1 1 d . . . . .
C21 C 0.0161(11) -0.0169(4) 0.5458(6) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.0924 -0.0096 0.5338 0.053 Uiso 1 1 calc R U . . .
H21B H -0.0222 -0.0347 0.5092 0.053 Uiso 1 1 calc R U . . .
C22 C 0.0186(12) -0.0481(4) 0.6078(6) 0.056(3) Uani 1 1 d . . . . .
H22A H -0.0579 -0.0562 0.6186 0.067 Uiso 1 1 calc R U . . .
H22B H 0.0532 -0.0293 0.6447 0.067 Uiso 1 1 calc R U . . .
C23 C 0.2295(16) -0.0912(6) 0.6395(9) 0.083(5) Uani 1 1 d . . . . .
H23A H 0.2164 -0.0825 0.6853 0.100 Uiso 1 1 calc R U . . .
H23B H 0.2734 -0.1216 0.6405 0.100 Uiso 1 1 calc R U . . .
C24 C 0.2945(17) -0.0535(7) 0.6124(9) 0.094(6) Uani 1 1 d . . . . .
H24A H 0.2521 -0.0227 0.6104 0.112 Uiso 1 1 calc R U . . .
H24B H 0.3132 -0.0624 0.5676 0.112 Uiso 1 1 calc R U . . .
C25 C 0.521(3) -0.0121(10) 0.6114(17) 0.052(11) Uani 0.46(4) 1 d . . P A 1
H25A H 0.4811 0.0157 0.5905 0.062 Uiso 0.46(4) 1 calc R U P A 1
H25B H 0.5838 0.0012 0.6389 0.062 Uiso 0.46(4) 1 calc R U P A 1
C26 C 0.566(4) -0.0437(14) 0.559(2) 0.078(14) Uani 0.46(4) 1 d . . P A 1
H26A H 0.5032 -0.0544 0.5296 0.093 Uiso 0.46(4) 1 calc R U P A 1
H26B H 0.5982 -0.0733 0.5801 0.093 Uiso 0.46(4) 1 calc R U P A 1
C25' C 0.523(4) -0.0580(12) 0.604(2) 0.103(17) Uani 0.54(4) 1 d . . P A 2
H25C H 0.5971 -0.0637 0.6259 0.124 Uiso 0.54(4) 1 calc R U P A 2
H25D H 0.5010 -0.0878 0.5800 0.124 Uiso 0.54(4) 1 calc R U P A 2
C26' C 0.530(4) -0.0183(14) 0.560(2) 0.086(13) Uani 0.54(4) 1 d . . P A 2
H26C H 0.5270 0.0126 0.5842 0.103 Uiso 0.54(4) 1 calc R U P A 2
H26D H 0.4645 -0.0193 0.5284 0.103 Uiso 0.54(4) 1 calc R U P A 2
C27 C 0.5959(16) 0.0172(5) 0.4474(7) 0.076(5) Uani 1 1 d . . . . .
H27A H 0.6353 0.0130 0.4068 0.091 Uiso 1 1 calc R U . . .
H27B H 0.5187 0.0062 0.4389 0.091 Uiso 1 1 calc R U . . .
C28 C 0.5966(12) 0.0706(4) 0.4665(6) 0.046(3) Uani 1 1 d . . . . .
H28A H 0.5535 0.0756 0.5056 0.055 Uiso 1 1 calc R U . . .
H28B H 0.6733 0.0818 0.4766 0.055 Uiso 1 1 calc R U . . .
C29 C 0.4568(10) 0.1458(4) 0.3004(6) 0.041(3) Uani 1 1 d . . . . .
H29A H 0.4612 0.1680 0.2626 0.049 Uiso 1 1 calc R U . . .
H29B H 0.5048 0.1174 0.2931 0.049 Uiso 1 1 calc R U . . .
C30 C 0.3399(10) 0.1291(4) 0.3054(5) 0.040(3) Uani 1 1 d . . . . .
C31 C 0.2456(10) 0.1570(4) 0.2857(5) 0.037(3) Uani 1 1 d . . . . .
C32 C 0.1392(11) 0.1389(4) 0.2910(5) 0.041(3) Uani 1 1 d . . . . .
H32A H 0.0786 0.1585 0.2759 0.049 Uiso 1 1 calc R U . . .
C33 C 0.1171(10) 0.0938(4) 0.3171(5) 0.038(3) Uani 1 1 d . . . . .
C34 C 0.2095(11) 0.0652(4) 0.3375(6) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.3165(11) 0.0819(4) 0.3301(6) 0.042(3) Uani 1 1 d . . . . .
H35A H 0.3765 0.0609 0.3421 0.050 Uiso 1 1 calc R U . . .
C36 C 0.1858(11) 0.2257(5) 0.2208(6) 0.051(3) Uani 1 1 d . . . . .
H36A H 0.2124 0.2573 0.2060 0.077 Uiso 1 1 calc R U . . .
H36B H 0.1665 0.2052 0.1829 0.077 Uiso 1 1 calc R U . . .
H36C H 0.1204 0.2305 0.2461 0.077 Uiso 1 1 calc R U . . .
C37 C 0.2727(13) -0.0054(5) 0.4017(7) 0.065(4) Uani 1 1 d . . . . .
H37A H 0.2438 -0.0365 0.4168 0.098 Uiso 1 1 calc R U . . .
H37B H 0.3352 -0.0114 0.3744 0.098 Uiso 1 1 calc R U . . .
H37C H 0.2974 0.0144 0.4394 0.098 Uiso 1 1 calc R U . . .
C38 C 0.0031(12) 0.0755(4) 0.3243(6) 0.046(3) Uani 1 1 d . . . . .
H38A H 0.0013 0.0401 0.3152 0.055 Uiso 1 1 calc R U . . .
H38B H -0.0475 0.0916 0.2916 0.055 Uiso 1 1 calc R U . . .
C39 C -0.1379(9) 0.1175(4) 0.5901(6) 0.039(3) Uani 1 1 d . . . . .
H39A H -0.1586 0.0875 0.6131 0.047 Uiso 1 1 calc R U . . .
H39B H -0.2034 0.1391 0.5871 0.047 Uiso 1 1 calc R U . . .
C40 C -0.0437(9) 0.1431(4) 0.6299(6) 0.037(3) Uani 1 1 d . . . . .
C41 C -0.0312(10) 0.1939(4) 0.6283(6) 0.041(3) Uani 1 1 d . . . . .
C42 C 0.0579(10) 0.2167(4) 0.6621(6) 0.042(3) Uani 1 1 d . . . . .
H42A H 0.0649 0.2511 0.6612 0.050 Uiso 1 1 calc R U . . .
C43 C 0.1375(10) 0.1880(4) 0.6976(6) 0.044(3) Uani 1 1 d . . . . .
C44 C 0.1266(11) 0.1381(4) 0.6998(6) 0.046(3) Uani 1 1 d . . . . .
C45 C 0.0347(9) 0.1155(4) 0.6669(5) 0.036(3) Uani 1 1 d . . . . .
H45A H 0.0258 0.0813 0.6699 0.044 Uiso 1 1 calc R U . . .
C46 C -0.1063(11) 0.2729(4) 0.5959(8) 0.058(4) Uani 1 1 d . . . . .
H46A H -0.1659 0.2870 0.5678 0.087 Uiso 1 1 calc R U . . .
H46B H -0.1153 0.2827 0.6413 0.087 Uiso 1 1 calc R U . . .
H46C H -0.0348 0.2844 0.5819 0.087 Uiso 1 1 calc R U . . .
C47 C 0.1992(15) 0.0593(6) 0.7365(8) 0.083(5) Uani 1 1 d . . . . .
H47A H 0.2597 0.0458 0.7645 0.125 Uiso 1 1 calc R U . . .
H47B H 0.1283 0.0492 0.7530 0.125 Uiso 1 1 calc R U . . .
H47C H 0.2048 0.0473 0.6918 0.125 Uiso 1 1 calc R U . . .
C48 C 0.2375(11) 0.2146(5) 0.7318(6) 0.052(3) Uani 1 1 d . . . . .
H48A H 0.2128 0.2461 0.7492 0.062 Uiso 1 1 calc R U . . .
H48B H 0.2669 0.1947 0.7691 0.062 Uiso 1 1 calc R U . . .
C49 C 0.3299(10) 0.2236(4) 0.6847(6) 0.045(3) Uani 1 1 d . . . . .
C50 C 0.3310(10) 0.2663(4) 0.6466(7) 0.049(3) Uani 1 1 d . . . . .
C51 C 0.4136(10) 0.2731(4) 0.6025(6) 0.045(3) Uani 1 1 d . . . . .
H51A H 0.4115 0.3015 0.5762 0.055 Uiso 1 1 calc R U . . .
C52 C 0.4995(9) 0.2395(4) 0.5957(5) 0.036(3) Uani 1 1 d . . . . .
C53 C 0.4145(10) 0.1900(4) 0.6780(5) 0.042(3) Uani 1 1 d . . . . .
H53A H 0.4145 0.1607 0.7025 0.051 Uiso 1 1 calc R U . . .
C54 C 0.2760(15) 0.3480(5) 0.6572(8) 0.077(5) Uani 1 1 d . . . . .
H54A H 0.2103 0.3682 0.6624 0.115 Uiso 1 1 calc R U . . .
H54B H 0.3286 0.3530 0.6946 0.115 Uiso 1 1 calc R U . . .
H54C H 0.3106 0.3572 0.6169 0.115 Uiso 1 1 calc R U . . .
C55 C 0.5968(19) 0.1265(7) 0.6752(10) 0.110(8) Uani 1 1 d . . . . .
H55A H 0.6618 0.1067 0.6666 0.165 Uiso 1 1 calc R U . . .
H55B H 0.6037 0.1389 0.7199 0.165 Uiso 1 1 calc R U . . .
H55C H 0.5301 0.1064 0.6696 0.165 Uiso 1 1 calc R U . . .
C56 C 0.5897(10) 0.2479(4) 0.5462(5) 0.038(3) Uani 1 1 d . . . . .
H56A H 0.5996 0.2833 0.5398 0.046 Uiso 1 1 calc R U . . .
H56B H 0.6607 0.2345 0.5644 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5007(10) 0.1987(4) 0.6355(5) 0.039(3) Uani 1 1 d . . . . .
C59 C 0.225(3) 0.1331(10) 0.5494(10) 0.212(17) Uani 1 1 d D U . . .
H59A H 0.1442 0.1264 0.5485 0.254 Uiso 1 1 calc R U . . .
H59B H 0.2422 0.1596 0.5808 0.254 Uiso 1 1 calc R U . . .
Cl3 Cl 0.2668(10) 0.1480(3) 0.4710(4) 0.190(4) Uani 1 1 d D U . . .
Cl4 Cl 0.3022(8) 0.0800(2) 0.5698(4) 0.162(3) Uani 1 1 d D U . . .
C60 C -0.2441(16) -0.0009(3) 0.2806(6) 0.100(7) Uani 1 1 d D . . . .
H60A H -0.3018 -0.0257 0.2864 0.120 Uiso 1 1 calc R U . . .
H60B H -0.1859 -0.0049 0.3159 0.120 Uiso 1 1 calc R U . . .
Cl5 Cl -0.3021(5) 0.05779(19) 0.2845(3) 0.1074(17) Uani 1 1 d D . . . .
Cl6 Cl -0.1868(6) -0.0084(2) 0.2040(3) 0.138(3) Uani 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Hg1 Cl2 126.39(14) . . ?
Cl1 Hg1 S2 111.71(16) . . ?
Cl2 Hg1 S2 113.10(14) . . ?
Cl1 Hg1 S3 110.31(11) . . ?
Cl2 Hg1 S3 103.34(12) . . ?
S2 Hg1 S3 82.41(12) . . ?
C8 S1 C9 102.8(9) . . ?
C11 S2 C10 100.2(7) . . ?
C11 S2 Hg1 99.7(6) . . ?
C10 S2 Hg1 100.3(6) . . ?
C12 S3 C13 103.1(7) . . ?
C12 S3 Hg1 101.3(5) . . ?
C13 S3 Hg1 101.0(4) . . ?
C26 S4 C27 110.0(17) . . ?
C27 S4 C26' 90.5(16) . . ?
C25' S5 C24 98.0(14) . . ?
C24 S5 C25 104.0(11) . . ?
C22 S6 C23 103.5(7) . . ?
C1 O1 C7 114.3(8) . . ?
C15 O2 C14 117.0(9) . . ?
C4 O3 C28 118.0(9) . . ?
C18 O4 C21 117.8(9) . . ?
C31 O5 C36 117.0(10) . . ?
C34 O6 C37 120.0(10) . . ?
C54 O7 C50 115.7(11) . . ?
C58 O8 C55 117.5(10) . . ?
C41 O9 C46 117.3(10) . . ?
C44 O10 C47 117.9(10) . . ?
C6 C1 C2 122.4(9) . . ?
C6 C1 O1 119.0(9) . . ?
C2 C1 O1 118.6(9) . . ?
C1 C2 C3 119.8(10) . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 C29 122.9(9) . . ?
C2 C3 C29 119.7(10) . . ?
C3 C4 C5 122.1(9) . . ?
C3 C4 O3 115.4(9) . . ?
C5 C4 O3 122.5(10) . . ?
C4 C5 C6 120.3(10) . . ?
C1 C6 C5 118.0(10) . . ?
C1 C6 C56 124.7(9) . . ?
C5 C6 C56 117.3(10) . . ?
O1 C7 C8 108.5(10) . . ?
C7 C8 S1 114.4(12) . . ?
C10 C9 S1 112.3(13) . . ?
C9 C10 S2 107.3(12) . . ?
C12 C11 S2 117.1(11) . . ?
C11 C12 S3 117.9(9) . . ?
C14 C13 S3 113.9(9) . . ?
O2 C14 C13 112.6(11) . . ?
O2 C15 C20 116.9(10) . . ?
O2 C15 C16 123.1(10) . . ?
C20 C15 C16 119.9(10) . . ?
C17 C16 C15 121.0(10) . . ?
C18 C17 C16 119.2(11) . . ?
C18 C17 C39 121.8(10) . . ?
C16 C17 C39 118.9(10) . . ?
C17 C18 O4 117.4(10) . . ?
C17 C18 C19 120.5(10) . . ?
O4 C18 C19 122.1(9) . . ?
C20 C19 C18 120.4(10) . . ?
C19 C20 C15 119.0(11) . . ?
C19 C20 C38 121.2(10) . . ?
C15 C20 C38 119.7(10) . . ?
O4 C21 C22 108.3(9) . . ?
C21 C22 S6 111.1(9) . . ?
C24 C23 S6 116.3(13) . . ?
C23 C24 S5 108.7(13) . . ?
C26 C25 S5 113(2) . . ?
C25 C26 S4 118(3) . . ?
C26' C25' S5 111(3) . . ?
C25' C26' S4 113(3) . . ?
C28 C27 S4 111.0(11) . . ?
O3 C28 C27 107.5(11) . . ?
C30 C29 C3 110.8(9) . . ?
C31 C30 C35 114.9(11) . . ?
C31 C30 C29 124.4(10) . . ?
C35 C30 C29 120.7(10) . . ?
C32 C31 O5 124.5(10) . . ?
C32 C31 C30 121.3(10) . . ?
O5 C31 C30 114.2(10) . . ?
C33 C32 C31 123.4(11) . . ?
C32 C33 C34 116.6(11) . . ?
C32 C33 C38 122.9(11) . . ?
C34 C33 C38 120.5(10) . . ?
C35 C34 O6 122.2(11) . . ?
C35 C34 C33 120.9(10) . . ?
O6 C34 C33 116.9(11) . . ?
C34 C35 C30 122.8(11) . . ?
C33 C38 C20 113.0(10) . . ?
C17 C39 C40 112.3(9) . . ?
C41 C40 C45 118.6(11) . . ?
C41 C40 C39 121.3(11) . . ?
C45 C40 C39 120.0(9) . . ?
C42 C41 O9 121.8(10) . . ?
C42 C41 C40 121.0(11) . . ?
O9 C41 C40 117.2(11) . . ?
C41 C42 C43 119.4(10) . . ?
C44 C43 C42 120.5(11) . . ?
C44 C43 C48 121.8(12) . . ?
C42 C43 C48 117.7(11) . . ?
C43 C44 O10 117.5(11) . . ?
C43 C44 C45 119.6(12) . . ?
O10 C44 C45 122.8(11) . . ?
C40 C45 C44 120.8(10) . . ?
C49 C48 C43 111.5(9) . . ?
C53 C49 C50 117.9(10) . . ?
C53 C49 C48 121.3(11) . . ?
C50 C49 C48 120.7(11) . . ?
O7 C50 C51 123.2(11) . . ?
O7 C50 C49 116.9(11) . . ?
C51 C50 C49 119.9(11) . . ?
C50 C51 C52 122.5(11) . . ?
C58 C52 C51 117.3(10) . . ?
C58 C52 C56 121.3(10) . . ?
C51 C52 C56 121.4(10) . . ?
C49 C53 C58 121.3(11) . . ?
C6 C56 C52 112.3(8) . . ?
C52 C58 O8 117.0(9) . . ?
C52 C58 C53 120.9(11) . . ?
O8 C58 C53 122.0(10) . . ?
Cl3 C59 Cl4 103.4(7) . . ?
Cl5 C60 Cl6 109.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Cl1 2.363(4) . ?
Hg1 Cl2 2.378(4) . ?
Hg1 S2 2.611(4) . ?
Hg1 S3 2.714(3) . ?
S1 C8 1.786(17) . ?
S1 C9 1.82(2) . ?
S2 C11 1.808(16) . ?
S2 C10 1.812(17) . ?
S3 C12 1.762(16) . ?
S3 C13 1.826(14) . ?
S4 C26 1.66(3) . ?
S4 C27 1.807(15) . ?
S4 C26' 1.91(4) . ?
S5 C25' 1.80(5) . ?
S5 C24 1.86(2) . ?
S5 C25 1.88(3) . ?
S6 C22 1.792(13) . ?
S6 C23 1.81(2) . ?
O1 C1 1.414(12) . ?
O1 C7 1.417(13) . ?
O2 C15 1.381(14) . ?
O2 C14 1.399(14) . ?
O3 C4 1.387(12) . ?
O3 C28 1.412(14) . ?
O4 C18 1.375(13) . ?
O4 C21 1.427(13) . ?
O5 C31 1.384(13) . ?
O5 C36 1.403(14) . ?
O6 C34 1.382(13) . ?
O6 C37 1.413(16) . ?
O7 C54 1.376(17) . ?
O7 C50 1.380(15) . ?
O8 C58 1.389(14) . ?
O8 C55 1.415(16) . ?
O9 C41 1.385(14) . ?
O9 C46 1.433(13) . ?
O10 C44 1.377(16) . ?
O10 C47 1.444(18) . ?
C1 C6 1.360(15) . ?
C1 C2 1.398(15) . ?
C2 C3 1.415(14) . ?
C3 C4 1.382(16) . ?
C3 C29 1.523(15) . ?
C4 C5 1.383(16) . ?
C5 C6 1.411(15) . ?
C6 C56 1.513(15) . ?
C7 C8 1.524(17) . ?
C9 C10 1.51(3) . ?
C11 C12 1.53(2) . ?
C13 C14 1.51(2) . ?
C15 C20 1.392(16) . ?
C15 C16 1.400(17) . ?
C16 C17 1.382(15) . ?
C17 C18 1.362(15) . ?
C17 C39 1.512(16) . ?
C18 C19 1.419(16) . ?
C19 C20 1.375(15) . ?
C20 C38 1.543(17) . ?
C21 C22 1.518(16) . ?
C23 C24 1.42(2) . ?
C25 C26 1.50(6) . ?
C25' C26' 1.41(6) . ?
C27 C28 1.505(17) . ?
C29 C30 1.483(18) . ?
C30 C31 1.403(16) . ?
C30 C35 1.413(15) . ?
C31 C32 1.377(18) . ?
C32 C33 1.368(15) . ?
C33 C34 1.398(17) . ?
C33 C38 1.471(18) . ?
C34 C35 1.376(18) . ?
C39 C40 1.523(17) . ?
C40 C41 1.391(15) . ?
C40 C45 1.392(17) . ?
C41 C42 1.385(17) . ?
C42 C43 1.402(18) . ?
C43 C44 1.367(16) . ?
C43 C48 1.535(17) . ?
C44 C45 1.400(17) . ?
C48 C49 1.522(17) . ?
C49 C53 1.378(16) . ?
C49 C50 1.397(17) . ?
C50 C51 1.382(17) . ?
C51 C52 1.390(16) . ?
C52 C58 1.373(15) . ?
C52 C56 1.533(15) . ?
C53 C58 1.402(16) . ?
C59 Cl3 1.744(5) . ?
C59 Cl4 1.755(7) . ?
C60 Cl5 1.745(5) . ?
C60 Cl6 1.746(5) . ?
