#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:40:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179802 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/98/7009826.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_7009826
loop_
_publ_author_name
'Li, Zhaohui'
'Xu, Xingling'
'Khoo, Soo Beng'
'Mok, K. F.'
'Hor, T. S. Andy'
_publ_section_title
;
 Formation and structural relationship of electroactive PtII--HgII
 polymetallic sulfide aggregates
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2901
_journal_paper_doi               10.1039/b003799k
_journal_year                    2000
_chemical_formula_sum            'C73 H62 Cl4 Hg P4 Pt2 S2'
_chemical_formula_weight         1859.80
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                114.7300(10)
_cell_angle_beta                 102.8280(10)
_cell_angle_gamma                98.0100(10)
_cell_formula_units_Z            2
_cell_length_a                   16.43660(10)
_cell_length_b                   17.6321(3)
_cell_length_c                   18.2643(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4523.73(13)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25360
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    5.044
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_description       'Rectangular plate in capillary '
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.257
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.045
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         17358
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0546
_refine_ls_shift/esd_max         -0.742
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1072P)²+17.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1894
_refine_ls_wR_factor_obs         0.1695
_reflns_number_observed          12961
_reflns_number_total             17359
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b003799k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+17.0344P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1072P)^2^+17.0344P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4523.73(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt1 Pt 0.18276(2) 0.85995(2) 0.26416(2) 0.03931(11) Uani 1 d . .
Pt2 Pt 0.24464(2) 0.85804(2) 0.10620(2) 0.04034(11) Uani 1 d . .
Hg3 Hg 0.26576(4) 1.04483(4) 0.27071(4) 0.0850(2) Uani 1 d . .
S1 S 0.13632(15) 0.9082(2) 0.1620(2) 0.0464(6) Uani 1 d . .
S2 S 0.31783(15) 0.9060(2) 0.25221(15) 0.0457(5) Uani 1 d . .
P1 P 0.0392(2) 0.8222(2) 0.2534(2) 0.0433(5) Uani 1 d . .
P2 P 0.2422(2) 0.8240(2) 0.3665(2) 0.0444(6) Uani 1 d . .
P3 P 0.3654(2) 0.8164(2) 0.0785(2) 0.0485(6) Uani 1 d . .
P4 P 0.1658(2) 0.8241(2) -0.0280(2) 0.0455(6) Uani 1 d . .
Cl1 Cl 0.3284(3) 1.1411(3) 0.2185(3) 0.0966(12) Uani 1 d . .
Cl2 Cl 0.2517(3) 1.1409(2) 0.4102(3) 0.0944(12) Uani 1 d . .
C1 C -0.0223(6) 0.7231(7) 0.1546(6) 0.049(2) Uani 1 d . .
C2 C -0.1087(8) 0.6853(9) 0.1398(8) 0.075(4) Uani 1 d . .
H2A H -0.1357(8) 0.7102(9) 0.1803(8) 0.089 Uiso 1 calc R .
C3 C -0.1539(9) 0.6120(11) 0.0662(9) 0.091(5) Uani 1 d . .
H3A H -0.2113(9) 0.5871(11) 0.0572(9) 0.109 Uiso 1 calc R .
C4 C -0.1158(10) 0.5756(10) 0.0066(9) 0.094(5) Uani 1 d . .
H4A H -0.1473(10) 0.5266(10) -0.0442(9) 0.112 Uiso 1 calc R .
C5 C -0.0288(11) 0.6116(10) 0.0214(8) 0.089(4) Uani 1 d . .
H5A H -0.0020(11) 0.5848(10) -0.0186(8) 0.106 Uiso 1 calc R .
C6 C 0.0173(7) 0.6860(7) 0.0942(6) 0.057(3) Uani 1 d . .
H6A H 0.0745(7) 0.7110(7) 0.1027(6) 0.069 Uiso 1 calc R .
C7 C -0.0087(6) 0.9093(8) 0.2496(6) 0.052(2) Uani 1 d . .
C8 C -0.0871(8) 0.8932(10) 0.1900(8) 0.069(3) Uani 1 d . .
H8A H -0.1185(8) 0.8365(10) 0.1519(8) 0.083 Uiso 1 calc R .
C9 C -0.1187(10) 0.9613(12) 0.1870(10) 0.089(5) Uani 1 d . .
H9A H -0.1708(10) 0.9505(12) 0.1469(10) 0.107 Uiso 1 calc R .
C10 C -0.0714(11) 1.0462(12) 0.2448(11) 0.088(5) Uani 1 d . .
H10A H -0.0920(11) 1.0923(12) 0.2439(11) 0.106 Uiso 1 calc R .
C11 C 0.0068(9) 1.0613(9) 0.3038(9) 0.073(4) Uani 1 d . .
H11A H 0.0386(9) 1.1178(9) 0.3422(9) 0.088 Uiso 1 calc R .
C12 C 0.0373(8) 0.9926(8) 0.3057(7) 0.061(3) Uani 1 d . .
H12A H 0.0896(8) 1.0033(8) 0.3455(7) 0.074 Uiso 1 calc R .
C13 C 0.0023(6) 0.8046(7) 0.3349(6) 0.045(2) Uani 1 d . .
C14 C -0.0038(8) 0.7239(8) 0.3331(8) 0.064(3) Uani 1 d . .
H14A H 0.0123(8) 0.6809(8) 0.2927(8) 0.076 Uiso 1 calc R .
C15 C -0.0344(9) 0.7087(9) 0.3927(8) 0.075(4) Uani 1 d . .
H15A H -0.0414(9) 0.6544(9) 0.3903(8) 0.090 Uiso 1 calc R .
C16 C -0.0537(9) 0.7734(10) 0.4540(8) 0.077(4) Uani 1 d . .
H16A H -0.0731(9) 0.7634(10) 0.4940(8) 0.092 Uiso 1 calc R .
C17 C -0.0450(8) 0.8519(8) 0.4573(7) 0.065(3) Uani 1 d . .
H17A H -0.0576(8) 0.8959(8) 0.5000(7) 0.078 Uiso 1 calc R .
C18 C -0.0171(7) 0.8675(7) 0.3967(6) 0.053(2) Uani 1 d . .
H18A H -0.0120(7) 0.9218(7) 0.3991(6) 0.064 Uiso 1 calc R .
C19 C 0.2116(6) 0.8834(7) 0.4604(6) 0.049(2) Uani 1 d . .
C20 C 0.1848(7) 0.8489(8) 0.5093(7) 0.059(3) Uani 1 d . .
H20A H 0.1807(7) 0.7910(8) 0.4949(7) 0.070 Uiso 1 calc R .
C21 C 0.1637(8) 0.9028(11) 0.5813(8) 0.075(4) Uani 1 d . .
H21A H 0.1434(8) 0.8787(11) 0.6126(8) 0.090 Uiso 1 calc R .
C22 C 0.1718(9) 0.9846(12) 0.6053(8) 0.084(5) Uani 1 d . .
H22A H 0.1585(9) 1.0185(12) 0.6537(8) 0.101 Uiso 1 calc R .
C23 C 0.2004(8) 1.0219(9) 0.5581(9) 0.076(4) Uani 1 d . .
H23A H 0.2070(8) 1.0807(9) 0.5756(9) 0.091 Uiso 1 calc R .
C24 C 0.2192(7) 0.9702(8) 0.4843(7) 0.062(3) Uani 1 d . .
H24A H 0.2365(7) 0.9943(8) 0.4518(7) 0.074 Uiso 1 calc R .
C25 C 0.2145(7) 0.7080(7) 0.3368(7) 0.057(3) Uani 1 d . .
C26 C 0.2529(10) 0.6783(10) 0.3913(9) 0.082(4) Uani 1 d . .
H26A H 0.2928(10) 0.7162(10) 0.4441(9) 0.098 Uiso 1 calc R .
C27 C 0.2296(13) 0.5895(12) 0.3643(13) 0.110(6) Uani 1 d . .
H27A H 0.2551(13) 0.5680(12) 0.3996(13) 0.133 Uiso 1 calc R .
C28 C 0.1688(14) 0.5318(11) 0.2854(13) 0.107(6) Uani 1 d . .
H28A H 0.1524(14) 0.4731(11) 0.2696(13) 0.128 Uiso 1 calc R .
C29 C 0.1345(11) 0.5620(10) 0.2330(10) 0.091(4) Uani 1 d . .
H29A H 0.0954(11) 0.5237(10) 0.1798(10) 0.109 Uiso 1 calc R .
C30 C 0.1565(8) 0.6494(8) 0.2567(8) 0.064(3) Uani 1 d . .
H30A H 0.1326(8) 0.6694(8) 0.2194(8) 0.077 Uiso 1 calc R .
C31 C 0.3596(6) 0.8469(8) 0.4077(7) 0.056(3) Uani 1 d . .
C32 C 0.4032(8) 0.8029(11) 0.3550(9) 0.081(4) Uani 1 d . .
H32A H 0.3725(8) 0.7640(11) 0.2987(9) 0.097 Uiso 1 calc R .
C33 C 0.4911(9) 0.8149(13) 0.3833(11) 0.095(5) Uani 1 d . .
H33A H 0.5197(9) 0.7859(13) 0.3461(11) 0.115 Uiso 1 calc R .
C34 C 0.5355(10) 0.8691(14) 0.4655(14) 0.105(6) Uani 1 d . .
H34A H 0.5947(10) 0.8762(14) 0.4852(14) 0.127 Uiso 1 calc R .
C35 C 0.4929(9) 0.9150(11) 0.5220(11) 0.094(5) Uani 1 d . .
H35A H 0.5233(9) 0.9522(11) 0.5788(11) 0.113 Uiso 1 calc R .
C36 C 0.4059(7) 0.9035(9) 0.4914(8) 0.071(3) Uani 1 d . .
H36A H 0.3773(7) 0.9344(9) 0.5277(8) 0.085 Uiso 1 calc R .
C37 C 0.3909(7) 0.8000(8) -0.0194(7) 0.056(3) Uani 1 d . .
C38 C 0.3560(9) 0.7205(10) -0.0919(9) 0.080(4) Uani 1 d . .
H38A H 0.3197(9) 0.6765(10) -0.0898(9) 0.096 Uiso 1 calc R .
C39 C 0.3735(11) 0.7045(11) -0.1674(10) 0.092(5) Uani 1 d . .
H39A H 0.3478(11) 0.6513(11) -0.2156(10) 0.110 Uiso 1 calc R .
C40 C 0.4283(11) 0.7672(13) -0.1696(10) 0.093(5) Uani 1 d . .
H40A H 0.4434(11) 0.7572(13) -0.2184(10) 0.111 Uiso 1 calc R .
C41 C 0.4613(9) 0.8456(12) -0.0992(10) 0.085(4) Uani 1 d . .
H41A H 0.4969(9) 0.8895(12) -0.1019(10) 0.102 Uiso 1 calc R .
C42 C 0.4439(7) 0.8634(9) -0.0224(7) 0.060(3) Uani 1 d . .
H42A H 0.4684(7) 0.9174(9) 0.0249(7) 0.072 Uiso 1 calc R .
C43 C 0.4613(6) 0.8991(8) 0.1608(7) 0.052(2) Uani 1 d . .
C44 C 0.4624(7) 0.9846(8) 0.1845(8) 0.063(3) Uani 1 d . .
H44A H 0.4168(7) 0.9972(8) 0.1552(8) 0.076 Uiso 1 calc R .
C45 C 0.5292(9) 1.0527(11) 0.2506(9) 0.083(4) Uani 1 d . .
H45A H 0.5294(9) 1.1102(11) 0.2664(9) 0.099 Uiso 1 calc R .
C46 C 0.5975(10) 1.0292(14) 0.2925(9) 0.101(6) Uani 1 d . .
H46A H 0.6447(10) 1.0725(14) 0.3354(9) 0.121 Uiso 1 calc R .
C47 C 0.5954(9) 0.9476(14) 0.2720(11) 0.098(6) Uani 1 d . .
H47A H 0.6396(9) 0.9349(14) 0.3028(11) 0.117 Uiso 1 calc R .
C48 C 0.5291(7) 0.8808(10) 0.2061(9) 0.075(4) Uani 1 d . .
H48A H 0.5296(7) 0.8237(10) 0.1918(9) 0.090 Uiso 1 calc R .
C49 C 0.3729(8) 0.7154(8) 0.0843(8) 0.063(3) Uani 1 d . .
C50 C 0.4334(12) 0.6712(12) 0.0547(12) 0.107(6) Uani 1 d . .
H50A H 0.4699(12) 0.6917(12) 0.0309(12) 0.129 Uiso 1 calc R .
C51 C 0.4371(16) 0.5948(14) 0.0622(15) 0.131(8) Uani 1 d . .
H51A H 0.4777(16) 0.5656(14) 0.0446(15) 0.157 Uiso 1 calc R .
C52 C 0.3832(17) 0.5646(14) 0.0938(14) 0.127(7) Uani 1 d . .
H52A H 0.3838(17) 0.5123(14) 0.0947(14) 0.152 Uiso 1 calc R .
C53 C 0.3273(11) 0.6087(9) 0.1250(10) 0.092(5) Uani 1 d . .
H53A H 0.2929(11) 0.5877(9) 0.1500(10) 0.110 Uiso 1 calc R .
C54 C 0.3196(8) 0.6847(8) 0.1208(8) 0.066(3) Uani 1 d . .
H54A H 0.2803(8) 0.7138(8) 0.1417(8) 0.079 Uiso 1 calc R .
C55 C 0.2268(6) 0.8857(7) -0.0670(7) 0.052(2) Uani 1 d . .
C56 C 0.2373(7) 0.8528(9) -0.1466(7) 0.062(3) Uani 1 d . .
H56A H 0.2128(7) 0.7945(9) -0.1849(7) 0.074 Uiso 1 calc R .
C57 C 0.2837(8) 0.9054(10) -0.1692(9) 0.072(4) Uani 1 d . .
H57A H 0.2888(8) 0.8827(10) -0.2235(9) 0.086 Uiso 1 calc R .
C58 C 0.3215(9) 0.9883(12) -0.1150(11) 0.083(4) Uani 1 d . .
H58A H 0.3538(9) 1.0228(12) -0.1310(11) 0.100 Uiso 1 calc R .
C59 C 0.3128(8) 1.0231(9) -0.0351(10) 0.075(4) Uani 1 d . .
H59A H 0.3378(8) 1.0815(9) 0.0023(10) 0.090 Uiso 1 calc R .
C60 C 0.2670(7) 0.9714(8) -0.0106(8) 0.060(3) Uani 1 d . .
H60A H 0.2632(7) 0.9944(8) 0.0442(8) 0.071 Uiso 1 calc R .
C61 C 0.1336(7) 0.7097(8) -0.1039(7) 0.061(3) Uani 1 d . .
C62 C 0.1539(9) 0.6493(8) -0.0782(9) 0.075(3) Uani 1 d . .
H62A H 0.1863(9) 0.6657(8) -0.0227(9) 0.090 Uiso 1 calc R .
C63 C 0.1224(13) 0.5601(12) -0.1414(17) 0.123(8) Uani 1 d . .
H63A H 0.1360(13) 0.5180(12) -0.1265(17) 0.147 Uiso 1 calc R .
C64 C 0.0733(17) 0.5347(13) -0.2229(14) 0.131(8) Uani 1 d . .
H64A H 0.0532(17) 0.4766(13) -0.2629(14) 0.158 Uiso 1 calc R .
C65 C 0.0563(12) 0.5936(13) -0.2416(11) 0.116(7) Uani 1 d . .
H65A H 0.0242(12) 0.5764(13) -0.2973(11) 0.139 Uiso 1 calc R .
C66 C 0.0808(10) 0.6795(10) -0.1873(8) 0.088(4) Uani 1 d . .
H66A H 0.0627(10) 0.7183(10) -0.2053(8) 0.106 Uiso 1 calc R .
C67 C 0.0600(7) 0.8475(8) -0.0465(6) 0.054(3) Uani 1 d . .
C68 C -0.0046(8) 0.8055(10) -0.0316(9) 0.079(4) Uani 1 d . .
H68A H 0.0070(8) 0.7682(10) -0.0091(9) 0.095 Uiso 1 calc R .
C69 C -0.0873(9) 0.8160(13) -0.0489(10) 0.100(6) Uani 1 d . .
H69A H -0.1302(9) 0.7863(13) -0.0378(10) 0.120 Uiso 1 calc R .
C70 C -0.1056(10) 0.8697(15) -0.0820(10) 0.114(7) Uani 1 d . .
H70A H -0.1612(10) 0.8768(15) -0.0941(10) 0.137 Uiso 1 calc R .
C71 C -0.0373(10) 0.9163(11) -0.0985(10) 0.091(5) Uani 1 d . .
H71A H -0.0487(10) 0.9525(11) -0.1225(10) 0.109 Uiso 1 calc R .
C72 C 0.0435(8) 0.9053(9) -0.0776(8) 0.069(3) Uani 1 d . .
H72A H 0.0886(8) 0.9373(9) -0.0843(8) 0.083 Uiso 1 calc R .
C73 C 0.1692(22) 1.2842(27) 0.3195(23) 0.193(30) Uani 0.50 d PD .
H73A H 0.1475(22) 1.2537(27) 0.2580(23) 0.232 Uiso 0.50 calc PR .
H73B H 0.1936(22) 1.2454(27) 0.3375(23) 0.232 Uiso 0.50 calc PR .
Cl3 Cl 0.0871(10) 1.2968(8) 0.3524(9) 0.156(5) Uani 0.50 d PD .
Cl4 Cl 0.2497(17) 1.3666(15) 0.3458(22) 0.327(18) Uani 0.50 d PD .
C74 C 0.5021(35) 1.2907(29) 0.4483(36) 0.234(45) Uani 0.50 d PD .
H74A H 0.4981(35) 1.2440(29) 0.4634(36) 0.281 Uiso 0.50 calc PR .
H74B H 0.4506(35) 1.2737(29) 0.4010(36) 0.281 Uiso 0.50 calc PR .
Cl5 Cl 0.5796(12) 1.2873(10) 0.4099(8) 0.188(7) Uani 0.50 d PD .
Cl6 Cl 0.4903(26) 1.3702(23) 0.5255(30) 0.509(38) Uani 0.50 d PD .
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'
P P 0.1023 0.0942 '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'
Pt Pt -1.7033 8.3905 '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
P2 Pt1 P1 99.66(9) . . ?
P2 Pt1 S2 92.51(9) . . ?
P1 Pt1 S2 167.82(8) . . ?
P2 Pt1 S1 173.52(9) . . ?
P1 Pt1 S1 86.32(8) . . ?
S2 Pt1 S1 81.53(8) . . ?
P2 Pt1 Hg3 121.63(7) . . ?
P1 Pt1 Hg3 119.97(7) . . ?
S2 Pt1 Hg3 52.06(7) . . ?
S1 Pt1 Hg3 52.44(7) . . ?
P4 Pt2 P3 98.87(10) . . ?
P4 Pt2 S1 92.38(9) . . ?
P3 Pt2 S1 168.75(9) . . ?
P4 Pt2 S2 173.20(9) . . ?
P3 Pt2 S2 87.21(9) . . ?
S1 Pt2 S2 81.54(8) . . ?
P4 Pt2 Hg3 121.87(7) . . ?
P3 Pt2 Hg3 119.92(7) . . ?
S1 Pt2 Hg3 52.38(7) . . ?
S2 Pt2 Hg3 51.76(6) . . ?
Cl1 Hg3 Cl2 106.5(2) . . ?
Cl1 Hg3 S2 120.33(12) . . ?
Cl2 Hg3 S2 118.84(11) . . ?
Cl1 Hg3 S1 118.11(11) . . ?
Cl2 Hg3 S1 118.66(12) . . ?
S2 Hg3 S1 71.86(7) . . ?
Cl1 Hg3 Pt1 156.72(11) . . ?
Cl2 Hg3 Pt1 96.79(11) . . ?
S2 Hg3 Pt1 44.92(5) . . ?
S1 Hg3 Pt1 45.64(5) . . ?
Cl1 Hg3 Pt2 97.67(11) . . ?
Cl2 Hg3 Pt2 155.83(11) . . ?
S2 Hg3 Pt2 45.62(5) . . ?
S1 Hg3 Pt2 44.65(5) . . ?
Pt1 Hg3 Pt2 59.059(13) . . ?
Pt2 S1 Pt1 87.14(8) . . ?
Pt2 S1 Hg3 82.97(8) . . ?
Pt1 S1 Hg3 81.92(7) . . ?
Pt1 S2 Pt2 87.00(8) . . ?
Pt1 S2 Hg3 83.02(8) . . ?
Pt2 S2 Hg3 82.62(7) . . ?
C7 P1 C1 106.4(5) . . ?
C7 P1 C13 102.2(5) . . ?
C1 P1 C13 103.1(5) . . ?
C7 P1 Pt1 108.2(4) . . ?
C1 P1 Pt1 112.2(3) . . ?
C13 P1 Pt1 123.2(3) . . ?
C19 P2 C31 103.6(5) . . ?
C19 P2 C25 109.2(5) . . ?
C31 P2 C25 98.5(5) . . ?
C19 P2 Pt1 108.7(3) . . ?
C31 P2 Pt1 119.8(3) . . ?
C25 P2 Pt1 116.0(4) . . ?
C43 P3 C37 102.2(5) . . ?
C43 P3 C49 105.5(5) . . ?
C37 P3 C49 103.5(6) . . ?
C43 P3 Pt2 108.6(4) . . ?
C37 P3 Pt2 122.9(3) . . ?
C49 P3 Pt2 112.5(4) . . ?
C61 P4 C55 109.6(5) . . ?
C61 P4 C67 99.0(5) . . ?
C55 P4 C67 103.3(5) . . ?
C61 P4 Pt2 115.4(4) . . ?
C55 P4 Pt2 108.9(3) . . ?
C67 P4 Pt2 119.6(3) . . ?
C6 C1 C2 119.6(10) . . ?
C6 C1 P1 119.5(8) . . ?
C2 C1 P1 120.9(9) . . ?
C3 C2 C1 120.5(13) . . ?
C4 C3 C2 120.4(13) . . ?
C3 C4 C5 119.7(12) . . ?
C6 C5 C4 120.8(14) . . ?
C5 C6 C1 119.0(12) . . ?
C12 C7 C8 119.8(11) . . ?
C12 C7 P1 117.5(8) . . ?
C8 C7 P1 122.6(10) . . ?
C9 C8 C7 120.5(14) . . ?
C8 C9 C10 119.2(13) . . ?
C11 C10 C9 119.7(13) . . ?
C12 C11 C10 120.2(14) . . ?
C7 C12 C11 120.5(12) . . ?
C18 C13 C14 119.3(10) . . ?
C18 C13 P1 122.1(8) . . ?
C14 C13 P1 118.7(8) . . ?
C13 C14 C15 119.3(11) . . ?
C16 C15 C14 119.8(13) . . ?
C17 C16 C15 120.7(12) . . ?
C16 C17 C18 120.3(11) . . ?
C13 C18 C17 120.5(11) . . ?
C20 C19 C24 119.3(10) . . ?
C20 C19 P2 125.1(9) . . ?
C24 C19 P2 115.6(8) . . ?
C19 C20 C21 119.2(12) . . ?
C22 C21 C20 122.3(13) . . ?
C21 C22 C23 119.9(13) . . ?
C22 C23 C24 119.9(14) . . ?
C19 C24 C23 119.4(12) . . ?
C26 C25 C30 120.1(12) . . ?
C26 C25 P2 120.7(10) . . ?
C30 C25 P2 119.1(8) . . ?
C25 C26 C27 117.7(14) . . ?
C26 C27 C28 121.7(15) . . ?
C29 C28 C27 119.4(15) . . ?
C28 C29 C30 120.8(15) . . ?
C29 C30 C25 120.3(12) . . ?
C32 C31 C36 118.4(11) . . ?
C32 C31 P2 119.0(9) . . ?
C36 C31 P2 122.5(9) . . ?
C31 C32 C33 121.6(14) . . ?
C34 C33 C32 119.6(15) . . ?
C33 C34 C35 120.6(13) . . ?
C36 C35 C34 118.5(15) . . ?
C35 C36 C31 121.3(14) . . ?
C42 C37 C38 118.7(11) . . ?
C42 C37 P3 121.3(9) . . ?
C38 C37 P3 120.0(10) . . ?
C37 C38 C39 122.4(14) . . ?
C40 C39 C38 118.8(15) . . ?
C39 C40 C41 118.9(14) . . ?
C40 C41 C42 123.1(15) . . ?
C37 C42 C41 118.1(13) . . ?
C44 C43 C48 118.4(11) . . ?
C44 C43 P3 117.7(8) . . ?
C48 C43 P3 123.6(10) . . ?
C43 C44 C45 122.4(13) . . ?
C44 C45 C46 116.1(15) . . ?
C47 C46 C45 121.8(14) . . ?
C46 C47 C48 121.5(14) . . ?
C47 C48 C43 119.8(15) . . ?
C54 C49 C50 120.2(13) . . ?
C54 C49 P3 118.9(9) . . ?
C50 C49 P3 120.8(11) . . ?
C49 C50 C51 118.3(18) . . ?
C52 C51 C50 120.5(19) . . ?
C51 C52 C53 121.1(18) . . ?
C52 C53 C54 122.1(17) . . ?
C49 C54 C53 117.6(14) . . ?
C60 C55 C56 118.2(10) . . ?
C60 C55 P4 116.3(8) . . ?
C56 C55 P4 125.5(9) . . ?
C57 C56 C55 120.4(13) . . ?
C58 C57 C56 121.1(13) . . ?
C57 C58 C59 120.0(13) . . ?
C58 C59 C60 119.9(14) . . ?
C55 C60 C59 120.2(12) . . ?
C62 C61 C66 118.1(12) . . ?
C62 C61 P4 120.4(9) . . ?
C66 C61 P4 121.2(11) . . ?
C61 C62 C63 116.6(15) . . ?
C64 C63 C62 122.5(18) . . ?
C65 C64 C63 117.4(18) . . ?
C64 C65 C66 125.6(19) . . ?
C65 C66 C61 119.7(17) . . ?
C68 C67 C72 118.9(11) . . ?
C68 C67 P4 119.0(9) . . ?
C72 C67 P4 122.1(9) . . ?
C67 C68 C69 122.2(14) . . ?
C70 C69 C68 119.9(15) . . ?
C69 C70 C71 119.4(14) . . ?
C72 C71 C70 118.0(15) . . ?
C71 C72 C67 121.5(13) . . ?
Cl3 C73 Cl4 121.8(29) . . ?
Cl5 C74 Cl6 128.1(37) . . ?
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
Pt1 P2 2.282(2) . ?
Pt1 P1 2.301(3) . ?
Pt1 S2 2.345(2) . ?
Pt1 S1 2.380(2) . ?
Pt1 Hg3 3.2962(7) . ?
Pt2 P4 2.278(2) . ?
Pt2 P3 2.297(3) . ?
Pt2 S1 2.341(2) . ?
Pt2 S2 2.383(2) . ?
Pt2 Hg3 3.3067(7) . ?
Hg3 Cl1 2.480(4) . ?
Hg3 Cl2 2.485(4) . ?
Hg3 S2 2.619(3) . ?
Hg3 S1 2.639(3) . ?
P1 C7 1.840(11) . ?
P1 C1 1.842(10) . ?
P1 C13 1.849(10) . ?
P2 C19 1.822(10) . ?
P2 C31 1.826(10) . ?
P2 C25 1.840(12) . ?
P3 C43 1.828(11) . ?
P3 C37 1.841(11) . ?
P3 C49 1.847(12) . ?
P4 C61 1.819(12) . ?
P4 C55 1.831(10) . ?
P4 C67 1.834(11) . ?
C1 C6 1.381(15) . ?
C1 C2 1.40(2) . ?
C2 C3 1.36(2) . ?
C3 C4 1.35(2) . ?
C4 C5 1.40(2) . ?
C5 C6 1.37(2) . ?
C7 C12 1.37(2) . ?
C7 C8 1.393(15) . ?
C8 C9 1.39(2) . ?
C9 C10 1.40(2) . ?
C10 C11 1.39(2) . ?
C11 C12 1.38(2) . ?
C13 C18 1.349(14) . ?
C13 C14 1.40(2) . ?
C14 C15 1.40(2) . ?
C15 C16 1.36(2) . ?
C16 C17 1.35(2) . ?
C17 C18 1.40(2) . ?
C19 C20 1.383(15) . ?
C19 C24 1.38(2) . ?
C20 C21 1.42(2) . ?
C21 C22 1.30(2) . ?
C22 C23 1.40(2) . ?
C23 C24 1.41(2) . ?
C25 C26 1.38(2) . ?
C25 C30 1.40(2) . ?
C26 C27 1.39(2) . ?
C27 C28 1.40(2) . ?
C28 C29 1.34(2) . ?
C29 C30 1.38(2) . ?
C31 C32 1.37(2) . ?
C31 C36 1.38(2) . ?
C32 C33 1.38(2) . ?
C33 C34 1.35(2) . ?
C34 C35 1.41(2) . ?
C35 C36 1.37(2) . ?
C37 C42 1.35(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.39(2) . ?
C39 C40 1.35(2) . ?
C40 C41 1.36(2) . ?
C41 C42 1.41(2) . ?
C43 C44 1.38(2) . ?
C43 C48 1.39(2) . ?
C44 C45 1.39(2) . ?
C45 C46 1.42(2) . ?
C46 C47 1.32(2) . ?
C47 C48 1.38(2) . ?
C49 C54 1.39(2) . ?
C49 C50 1.41(2) . ?
C50 C51 1.42(2) . ?
C51 C52 1.32(3) . ?
C52 C53 1.36(2) . ?
C53 C54 1.39(2) . ?
C55 C60 1.38(2) . ?
C55 C56 1.38(2) . ?
C56 C57 1.37(2) . ?
C57 C58 1.33(2) . ?
C58 C59 1.37(2) . ?
C59 C60 1.38(2) . ?
C61 C62 1.38(2) . ?
C61 C66 1.40(2) . ?
C62 C63 1.44(2) . ?
C63 C64 1.37(3) . ?
C64 C65 1.27(3) . ?
C65 C66 1.35(2) . ?
C67 C68 1.35(2) . ?
C67 C72 1.39(2) . ?
C68 C69 1.38(2) . ?
C69 C70 1.35(3) . ?
C70 C71 1.46(3) . ?
C71 C72 1.36(2) . ?
C73 Cl3 1.60(3) . ?
C73 Cl4 1.64(3) . ?
C74 Cl5 1.58(3) . ?
C74 Cl6 1.59(3) . ?
