#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027553.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027553
loop_
_publ_author_name
'Capdevila, Mercè'
'Carrasco, Yolanda'
'Clegg, William'
'Coxall, Robert A.'
'González-Duarte, Pilar'
'Lledós, Agustí'
'Antonio Ramírez, José'
'Ramírez, Antonio'
_publ_section_title
;
 Extending knowledge on the nucleophilicity of the {Pt2S2} core:
 Ph2PCH2CH2PPh2 as an alternative terminal ligand in [L2Pt(μ-S)2PtL2]
 metalloligands †
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3103
_journal_paper_doi               10.1039/a903899j
_journal_year                    1999
_chemical_formula_sum            'C104 H96 Cl2 F6 Hg1.5 P9 Pt4 S4'
_chemical_formula_weight         3018.92
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.4566(7)
_cell_length_b                   19.4566(7)
_cell_length_c                   27.2440(10)
_cell_measurement_reflns_used    48696
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      1.65
_cell_volume                     10313.5(6)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0449
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63816
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    7.960
_exptl_absorpt_correction_T_max  0.274
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5756
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         4.007
_refine_diff_density_min         -4.721
_refine_diff_density_rms         0.287
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.014(6)
_refine_ls_extinction_coef       0.000078(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         12245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_obs          0.0359
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0495P)²+42.9970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0984
_refine_ls_wR_factor_obs         0.0923
_reflns_number_observed          10766
_reflns_number_total             12245
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903899jsup1.cif
_cod_data_source_block           pg118
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+42.9970P] 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^)+(0.0495P)^2^+42.9970P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-42(1)c
_cod_original_formula_sum        'C104 H96 Cl2 F6 Hg1.50 P9 Pt4 S4'
_cod_database_code               7027553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Hg1 Hg 0.5000 1.0000 0.61863(2) 0.04024(15) Uani 1 d S
Pt1 Pt 0.657893(14) 1.017315(15) 0.641571(11) 0.01843(7) Uani 1 d .
Pt2 Pt 0.616389(15) 0.879524(15) 0.590599(10) 0.01822(7) Uani 1 d .
S1 S 0.60887(11) 0.99484(10) 0.56346(7) 0.0214(4) Uani 1 d .
S2 S 0.58581(11) 0.92551(11) 0.66780(7) 0.0222(4) Uani 1 d .
P1 P 0.64693(11) 0.77459(11) 0.61857(8) 0.0219(4) Uani 1 d .
C1 C 0.7371(4) 0.7771(4) 0.6385(3) 0.0259(17) Uani 1 d .
C2 C 0.7694(5) 0.7168(5) 0.6555(3) 0.032(2) Uani 1 d .
H2 H 0.7444 0.6750 0.6574 0.039 Uiso 1 calc R
C3 C 0.8362(5) 0.7191(5) 0.6691(4) 0.041(2) Uani 1 d .
H3 H 0.8581 0.6783 0.6802 0.049 Uiso 1 calc R
C4 C 0.8726(5) 0.7786(6) 0.6671(4) 0.045(3) Uani 1 d .
H4 H 0.9192 0.7785 0.6775 0.054 Uiso 1 calc R
C5 C 0.8441(5) 0.8396(5) 0.6503(3) 0.033(2) Uani 1 d .
H5 H 0.8705 0.8805 0.6477 0.039 Uiso 1 calc R
C6 C 0.7737(4) 0.8379(4) 0.6370(3) 0.0271(17) Uani 1 d .
H6 H 0.7514 0.8790 0.6270 0.032 Uiso 1 calc R
C7 C 0.6049(4) 0.7271(4) 0.6675(3) 0.0245(17) Uani 1 d .
C8 C 0.5833(5) 0.6601(5) 0.6626(4) 0.039(2) Uani 1 d .
H8 H 0.5897 0.6372 0.6321 0.047 Uiso 1 calc R
C9 C 0.5528(6) 0.6252(5) 0.7007(4) 0.043(2) Uani 1 d .
H9 H 0.5365 0.5797 0.6961 0.052 Uiso 1 calc R
C10 C 0.5462(6) 0.6564(6) 0.7453(4) 0.050(3) Uani 1 d .
H10 H 0.5279 0.6316 0.7724 0.060 Uiso 1 calc R
C11 C 0.5656(11) 0.7223(8) 0.7509(4) 0.085(6) Uani 1 d .
H11 H 0.5571 0.7455 0.7809 0.103 Uiso 1 calc R
C12 C 0.5987(8) 0.7567(6) 0.7118(4) 0.067(4) Uani 1 d .
H12 H 0.6169 0.8014 0.7170 0.080 Uiso 1 calc R
C13 C 0.6447(5) 0.7139(4) 0.5664(3) 0.0278(19) Uani 1 d .
H13A H 0.6746 0.6739 0.5733 0.033 Uiso 1 calc R
H13B H 0.5972 0.6971 0.5612 0.033 Uiso 1 calc R
C14 C 0.6699(4) 0.7513(4) 0.5208(3) 0.0273(18) Uani 1 d .
H14A H 0.6604 0.7231 0.4914 0.033 Uiso 1 calc R
H14B H 0.7202 0.7584 0.5230 0.033 Uiso 1 calc R
P2 P 0.62646(11) 0.83457(11) 0.51518(7) 0.0213(4) Uani 1 d .
C15 C 0.5408(4) 0.8197(5) 0.4907(3) 0.0259(18) Uani 1 d .
C16 C 0.5194(5) 0.7558(5) 0.4719(4) 0.040(2) Uani 1 d .
H16 H 0.5506 0.7183 0.4707 0.048 Uiso 1 calc R
C17 C 0.4540(5) 0.7479(6) 0.4554(4) 0.049(3) Uani 1 d .
H17 H 0.4401 0.7050 0.4421 0.059 Uiso 1 calc R
C18 C 0.4074(5) 0.8016(6) 0.4575(4) 0.041(2) Uani 1 d .
H18 H 0.3622 0.7957 0.4449 0.049 Uiso 1 calc R
C19 C 0.4262(4) 0.8623(5) 0.4775(3) 0.031(2) Uani 1 d .
H19 H 0.3936 0.8985 0.4799 0.037 Uiso 1 calc R
C20 C 0.4929(4) 0.8721(4) 0.4945(3) 0.0233(17) Uani 1 d .
H20 H 0.5056 0.9149 0.5087 0.028 Uiso 1 calc R
C21 C 0.6734(4) 0.8766(4) 0.4655(3) 0.0225(16) Uani 1 d .
C22 C 0.6505(5) 0.8740(5) 0.4180(3) 0.032(2) Uani 1 d .
H22 H 0.6064 0.8555 0.4109 0.039 Uiso 1 calc R
C23 C 0.6917(5) 0.8987(6) 0.3799(3) 0.039(2) Uani 1 d .
H23 H 0.6759 0.8969 0.3469 0.047 Uiso 1 calc R
C24 C 0.7554(5) 0.9257(5) 0.3906(3) 0.035(2) Uani 1 d .
H24 H 0.7835 0.9432 0.3650 0.043 Uiso 1 calc R
C25 C 0.7788(5) 0.9272(5) 0.4388(4) 0.040(2) Uani 1 d .
H25 H 0.8234 0.9442 0.4461 0.048 Uiso 1 calc R
C26 C 0.7369(5) 0.9040(5) 0.4756(4) 0.034(2) Uani 1 d .
H26 H 0.7520 0.9070 0.5087 0.041 Uiso 1 calc R
P3 P 0.72339(11) 1.10580(11) 0.61679(8) 0.0218(4) Uani 1 d .
C27 C 0.6765(5) 1.1858(4) 0.6110(3) 0.0268(19) Uani 1 d .
C28 C 0.6044(5) 1.1847(6) 0.6065(4) 0.038(2) Uani 1 d .
H28 H 0.5807 1.1420 0.6072 0.046 Uiso 1 calc R
C29 C 0.5687(6) 1.2439(6) 0.6010(4) 0.049(3) Uani 1 d .
H29 H 0.5200 1.2425 0.5980 0.059 Uiso 1 calc R
C30 C 0.6024(7) 1.3070(6) 0.5996(4) 0.054(3) Uani 1 d .
H30 H 0.5769 1.3484 0.5965 0.065 Uiso 1 calc R
C31 C 0.6726(6) 1.3088(5) 0.6028(3) 0.041(3) Uani 1 d .
H31 H 0.6961 1.3516 0.6014 0.049 Uiso 1 calc R
C32 C 0.7096(6) 1.2485(5) 0.6081(3) 0.036(2) Uani 1 d .
H32 H 0.7583 1.2502 0.6097 0.043 Uiso 1 calc R
C33 C 0.7724(4) 1.0982(4) 0.5601(3) 0.0193(16) Uani 1 d .
C34 C 0.8290(5) 1.0555(5) 0.5579(3) 0.031(2) Uani 1 d .
H34 H 0.8422 1.0305 0.5863 0.037 Uiso 1 calc R
C35 C 0.8672(5) 1.0485(5) 0.5147(3) 0.034(2) Uani 1 d .
H35 H 0.9064 1.0195 0.5136 0.041 Uiso 1 calc R
C36 C 0.8465(5) 1.0848(5) 0.4733(4) 0.036(2) Uani 1 d .
H36 H 0.8721 1.0810 0.4437 0.043 Uiso 1 calc R
C37 C 0.7885(5) 1.1266(5) 0.4749(3) 0.034(2) Uani 1 d .
H37 H 0.7744 1.1508 0.4464 0.041 Uiso 1 calc R
C38 C 0.7512(4) 1.1330(4) 0.5181(3) 0.0258(17) Uani 1 d .
H38 H 0.7114 1.1612 0.5190 0.031 Uiso 1 calc R
C39 C 0.7879(4) 1.1223(5) 0.6652(3) 0.0277(18) Uani 1 d .
H39A H 0.8258 1.0885 0.6629 0.033 Uiso 1 calc R
H39B H 0.8074 1.1690 0.6615 0.033 Uiso 1 calc R
C40 C 0.7507(5) 1.1155(5) 0.7148(3) 0.0277(18) Uani 1 d .
H40A H 0.7195 1.1552 0.7195 0.033 Uiso 1 calc R
H40B H 0.7848 1.1158 0.7418 0.033 Uiso 1 calc R
P4 P 0.70069(11) 1.03494(11) 0.71694(7) 0.0220(4) Uani 1 d .
C41 C 0.6369(4) 1.0478(4) 0.7640(3) 0.0251(17) Uani 1 d .
C42 C 0.5751(5) 1.0770(5) 0.7525(4) 0.033(2) Uani 1 d .
H42 H 0.5654 1.0883 0.7192 0.039 Uiso 1 calc R
C43 C 0.5263(5) 1.0904(6) 0.7882(4) 0.041(2) Uani 1 d .
H43 H 0.4834 1.1101 0.7793 0.050 Uiso 1 calc R
C44 C 0.5399(6) 1.0750(5) 0.8371(4) 0.044(3) Uani 1 d .
H44 H 0.5071 1.0854 0.8619 0.053 Uiso 1 calc R
C45 C 0.6017(6) 1.0446(6) 0.8492(3) 0.044(3) Uani 1 d .
H45 H 0.6109 1.0328 0.8824 0.053 Uiso 1 calc R
C46 C 0.6503(5) 1.0311(5) 0.8135(3) 0.035(2) Uani 1 d .
H46 H 0.6928 1.0105 0.8222 0.042 Uiso 1 calc R
C47 C 0.7565(5) 0.9685(5) 0.7403(3) 0.0273(19) Uani 1 d .
C48 C 0.7285(6) 0.9044(5) 0.7523(3) 0.036(2) Uani 1 d .
H48 H 0.6807 0.8968 0.7477 0.044 Uiso 1 calc R
C49 C 0.7687(6) 0.8523(6) 0.7707(4) 0.047(3) Uani 1 d .
H49 H 0.7487 0.8092 0.7786 0.056 Uiso 1 calc R
C50 C 0.8390(6) 0.8629(7) 0.7777(3) 0.052(3) Uani 1 d .
H50 H 0.8670 0.8269 0.7903 0.063 Uiso 1 calc R
C51 C 0.8674(6) 0.9257(7) 0.7663(4) 0.052(3) Uani 1 d .
H51 H 0.9148 0.9344 0.7720 0.062 Uiso 1 calc R
C52 C 0.8260(5) 0.9753(6) 0.7467(4) 0.043(3) Uani 1 d .
H52 H 0.8468 1.0173 0.7369 0.052 Uiso 1 calc R
P5 P 0.5000 0.5000 0.85415(12) 0.0261(6) Uani 1 d S
F1 F 0.5824(3) 0.4938(3) 0.8532(2) 0.0508(16) Uani 1 d .
F2 F 0.5044(4) 0.5821(3) 0.8539(2) 0.0534(16) Uani 1 d .
F3 F 0.5000 0.5000 0.9129(3) 0.0426(19) Uani 1 d S
F4 F 0.5000 0.5000 0.7949(3) 0.0396(18) Uani 1 d S
Hg2 Hg 0.5000 0.5000 0.57503(8) 0.0803(5) Uani 0.50 d SP
Cl1 Cl 0.6078(4) 0.4845(4) 0.6173(3) 0.0690(18) Uani 0.50 d P
Cl2 Cl 0.4674(4) 0.4053(3) 0.5206(4) 0.091(3) Uani 0.50 d P
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'
F F 0.0171 0.0103 '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'
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'
Cl Cl 0.1484 0.1585 '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
S2 Hg1 S2 117.57(9) 2_675 .
S2 Hg1 S1 75.63(6) 2_675 2_675
S2 Hg1 S1 147.96(6) . 2_675
S2 Hg1 S1 147.96(6) 2_675 .
S2 Hg1 S1 75.62(6) . .
S1 Hg1 S1 109.34(8) 2_675 .
P4 Pt1 P3 86.98(8) . .
P4 Pt1 S1 177.27(7) . .
P3 Pt1 S1 95.72(7) . .
P4 Pt1 S2 93.36(7) . .
P3 Pt1 S2 178.44(8) . .
S1 Pt1 S2 83.93(7) . .
P2 Pt2 P1 86.19(8) . .
P2 Pt2 S2 170.43(7) . .
P1 Pt2 S2 96.22(8) . .
P2 Pt2 S1 95.10(7) . .
P1 Pt2 S1 168.09(8) . .
S2 Pt2 S1 84.46(7) . .
Pt2 S1 Pt1 82.51(6) . .
Pt2 S1 Hg1 84.62(6) . .
Pt1 S1 Hg1 78.57(6) . .
Pt2 S2 Pt1 82.45(6) . .
Pt2 S2 Hg1 85.04(6) . .
Pt1 S2 Hg1 78.71(6) . .
C7 P1 C1 103.1(4) . .
C7 P1 C13 103.2(4) . .
C1 P1 C13 105.5(4) . .
C7 P1 Pt2 126.1(3) . .
C1 P1 Pt2 109.1(3) . .
C13 P1 Pt2 108.2(3) . .
C6 C1 C2 119.6(8) . .
C6 C1 P1 120.4(6) . .
C2 C1 P1 120.0(6) . .
C3 C2 C1 119.4(9) . .
C2 C3 C4 121.2(10) . .
C3 C4 C5 122.3(9) . .
C4 C5 C6 116.8(9) . .
C1 C6 C5 120.7(8) . .
C12 C7 C8 117.7(9) . .
C12 C7 P1 118.8(7) . .
C8 C7 P1 123.3(7) . .
C9 C8 C7 121.7(9) . .
C10 C9 C8 119.6(10) . .
C11 C10 C9 119.9(10) . .
C10 C11 C12 119.7(12) . .
C7 C12 C11 121.0(10) . .
C14 C13 P1 108.4(6) . .
C13 C14 P2 110.0(6) . .
C15 P2 C21 105.0(4) . .
C15 P2 C14 108.2(4) . .
C21 P2 C14 103.1(4) . .
C15 P2 Pt2 108.5(3) . .
C21 P2 Pt2 123.3(3) . .
C14 P2 Pt2 108.0(3) . .
C20 C15 C16 118.5(8) . .
C20 C15 P2 118.2(6) . .
C16 C15 P2 123.1(7) . .
C17 C16 C15 120.0(10) . .
C16 C17 C18 120.9(10) . .
C19 C18 C17 119.9(9) . .
C18 C19 C20 120.5(9) . .
C15 C20 C19 120.1(8) . .
C22 C21 C26 119.7(8) . .
C22 C21 P2 121.4(7) . .
C26 C21 P2 118.4(6) . .
C21 C22 C23 120.2(9) . .
C24 C23 C22 119.4(9) . .
C23 C24 C25 120.1(8) . .
C26 C25 C24 119.4(9) . .
C25 C26 C21 121.1(9) . .
C27 P3 C33 105.1(4) . .
C27 P3 C39 104.8(4) . .
C33 P3 C39 105.3(4) . .
C27 P3 Pt1 113.5(3) . .
C33 P3 Pt1 119.3(3) . .
C39 P3 Pt1 107.7(3) . .
C32 C27 C28 118.2(9) . .
C32 C27 P3 121.9(8) . .
C28 C27 P3 119.8(7) . .
C29 C28 C27 120.5(10) . .
C28 C29 C30 120.7(11) . .
C31 C30 C29 119.5(10) . .
C30 C31 C32 120.2(11) . .
C27 C32 C31 120.8(11) . .
C34 C33 C38 119.5(8) . .
C34 C33 P3 120.2(6) . .
C38 C33 P3 120.2(6) . .
C33 C34 C35 121.3(8) . .
C36 C35 C34 118.6(8) . .
C35 C36 C37 120.4(9) . .
C38 C37 C36 120.3(8) . .
C37 C38 C33 119.9(8) . .
C40 C39 P3 107.0(6) . .
C39 C40 P4 110.4(6) . .
C41 P4 C47 105.3(4) . .
C41 P4 C40 105.5(4) . .
C47 P4 C40 107.6(4) . .
C41 P4 Pt1 114.7(3) . .
C47 P4 Pt1 115.9(3) . .
C40 P4 Pt1 107.3(3) . .
C42 C41 C46 118.5(8) . .
C42 C41 P4 120.0(7) . .
C46 C41 P4 121.4(7) . .
C41 C42 C43 121.4(10) . .
C42 C43 C44 120.1(10) . .
C45 C44 C43 119.2(9) . .
C44 C45 C46 120.6(9) . .
C45 C46 C41 120.2(9) . .
C52 C47 C48 116.1(9) . .
C52 C47 P4 124.8(8) . .
C48 C47 P4 119.1(7) . .
C49 C48 C47 121.4(10) . .
C48 C49 C50 119.9(11) . .
C51 C50 C49 119.5(10) . .
C52 C51 C50 118.5(10) . .
C51 C52 C47 124.4(11) . .
F2 P5 F2 179.6(5) . 2_665
F2 P5 F3 90.2(3) . .
F2 P5 F3 90.2(3) 2_665 .
F2 P5 F1 88.7(3) . 2_665
F2 P5 F1 91.2(3) 2_665 2_665
F3 P5 F1 90.9(3) . 2_665
F2 P5 F1 91.2(3) . .
F2 P5 F1 88.7(3) 2_665 .
F3 P5 F1 90.9(3) . .
F1 P5 F1 178.2(5) 2_665 .
F2 P5 F4 89.8(3) . .
F2 P5 F4 89.8(3) 2_665 .
F3 P5 F4 180.000(3) . .
F1 P5 F4 89.1(3) 2_665 .
F1 P5 F4 89.1(3) . .
Cl1 Hg2 Cl1 122.9(4) 2_665 .
Cl1 Hg2 Cl2 114.9(3) 2_665 2_665
Cl1 Hg2 Cl2 99.1(3) . 2_665
Cl1 Hg2 Cl2 99.1(3) 2_665 .
Cl1 Hg2 Cl2 114.9(3) . .
Cl2 Hg2 Cl2 105.5(4) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 S2 2.585(2) 2_675
Hg1 S2 2.585(2) .
Hg1 S1 2.599(2) 2_675
Hg1 S1 2.599(2) .
Pt1 P4 2.242(2) .
Pt1 P3 2.246(2) .
Pt1 S1 2.3728(19) .
Pt1 S2 2.381(2) .
Pt2 P2 2.242(2) .
Pt2 P1 2.259(2) .
Pt2 S2 2.362(2) .
Pt2 S1 2.367(2) .
P1 C7 1.816(8) .
P1 C1 1.837(9) .
P1 C13 1.848(9) .
C1 C6 1.380(11) .
C1 C2 1.409(12) .
C2 C3 1.353(13) .
C3 C4 1.358(15) .
C4 C5 1.387(14) .
C5 C6 1.418(12) .
C7 C12 1.343(14) .
C7 C8 1.377(12) .
C8 C9 1.375(13) .
C9 C10 1.363(15) .
C10 C11 1.344(17) .
C11 C12 1.414(17) .
C13 C14 1.520(12) .
C14 P2 1.834(9) .
P2 C15 1.817(9) .
P2 C21 1.825(8) .
C15 C20 1.387(12) .
C15 C16 1.408(13) .
C16 C17 1.357(14) .
C17 C18 1.385(16) .
C18 C19 1.350(14) .
C19 C20 1.392(12) .
C21 C22 1.371(11) .
C21 C26 1.374(12) .
C22 C23 1.396(13) .
C23 C24 1.378(14) .
C24 C25 1.391(14) .
C25 C26 1.369(14) .
P3 C27 1.811(9) .
P3 C33 1.821(8) .
P3 C39 1.848(9) .
C27 C32 1.382(13) .
C27 C28 1.407(14) .
C28 C29 1.355(15) .
C29 C30 1.392(18) .
C30 C31 1.370(18) .
C31 C32 1.384(15) .
C33 C34 1.379(12) .
C33 C38 1.393(11) .
C34 C35 1.400(12) .
C35 C36 1.390(13) .
C36 C37 1.391(13) .
C37 C38 1.387(12) .
C39 C40 1.540(11) .
C40 P4 1.846(9) .
P4 C41 1.801(9) .
P4 C47 1.804(9) .
C41 C42 1.367(13) .
C41 C46 1.411(11) .
C42 C43 1.385(13) .
C43 C44 1.392(16) .
C44 C45 1.380(17) .
C45 C46 1.383(14) .
C47 C52 1.370(14) .
C47 C48 1.400(14) .
C48 C49 1.375(14) .
C49 C50 1.396(17) .
C50 C51 1.378(18) .
C51 C52 1.366(15) .
P5 F2 1.600(6) .
P5 F2 1.600(6) 2_665
P5 F3 1.601(8) .
P5 F1 1.608(6) 2_665
P5 F1 1.608(6) .
P5 F4 1.615(8) .
Hg2 Cl1 2.412(8) 2_665
Hg2 Cl1 2.412(8) .
Hg2 Cl2 2.450(8) 2_665
Hg2 Cl2 2.450(8) .
