#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/00/4060051.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_4060051
loop_
_publ_author_name
'Tomoaki Tanase'
'Eri Goto'
'Hiroe Takenaka'
'Takashi Horiuchi'
'Yasuhiro Yamamoto'
'Junpei Kuwabara'
'Kohtaro Osakada'
_publ_section_title
;
 Cage-Type Hexanuclear Platinum(0) Clusters with Diphosphine and
 Isocyanide Ligands Encapsulating Two Mercury(0) Atoms
;
_journal_name_full               Organometallics
_journal_page_first              234
_journal_page_last               244
_journal_paper_doi               10.1021/om049251x
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C111 H117 Hg P6 Pt2'
_chemical_formula_weight         2227.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.889(1)
_cell_angle_beta                 101.819(2)
_cell_angle_gamma                111.113(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8858(8)
_cell_length_b                   15.2745(7)
_cell_length_c                   23.2773(9)
_cell_measurement_reflns_used    8833
_cell_measurement_temperature    153.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4774.2(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    ORTEP-II
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.6255
_diffrn_measured_fraction_theta_max 0.6255
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45911
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red-green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.18
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         12555
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          1.810
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.03000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                12555
_reflns_number_total             13352
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C111 H117 Hg P6 Pt2 '
_cod_database_code               4060051
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_adp_type
_atom_site_occupancy
_atom_site_calc_flag
Hg(1) Hg 0.17846(2) 0.21077(2) 0.24909(1) 0.02390(6) Uani 1.00 d
Pt(1) Pt 0.06316(2) 0.30847(2) 0.19911(1) 0.01810(6) Uani 1.00 d
Pt(2) Pt 0.29384(2) 0.11338(2) 0.29998(1) 0.02067(7) Uani 1.00 d
P(1) P 0.1672(1) 0.4158(1) 0.15493(7) 0.0197(4) Uani 1.00 d
P(2) P 0.4250(1) 0.2390(1) 0.35913(7) 0.0212(4) Uani 1.00 d
P(3) P 0.0350(1) 0.3725(1) 0.28174(7) 0.0206(4) Uani 1.00 d
P(4) P 0.1819(1) 0.0165(1) 0.34528(7) 0.0214(4) Uani 1.00 d
P(5) P -0.0690(1) 0.1891(1) 0.13727(7) 0.0195(4) Uani 1.00 d
P(6) P 0.3146(1) 0.0554(1) 0.21236(7) 0.0219(4) Uani 1.00 d
C(11) C 0.2941(4) 0.4947(4) 0.1948(3) 0.024(2) Uani 1.00 d
C(12) C 0.3623(4) 0.4462(4) 0.2066(2) 0.024(1) Uani 1.00 d
C(13) C 0.4630(4) 0.5045(4) 0.2518(3) 0.027(2) Uani 1.00 d
C(14) C 0.5379(4) 0.4573(4) 0.2614(3) 0.028(2) Uani 1.00 d
C(15) C 0.4981(4) 0.3583(4) 0.2779(3) 0.030(2) Uani 1.00 d
C(16) C 0.4617(4) 0.3571(4) 0.3350(3) 0.023(2) Uani 1.00 d
C(21) C -0.0037(4) 0.3068(4) 0.3418(3) 0.024(2) Uani 1.00 d
C(22) C 0.0740(4) 0.2763(4) 0.3792(3) 0.028(2) Uani 1.00 d
C(23) C 0.0295(4) 0.2081(4) 0.4198(3) 0.028(2) Uani 1.00 d
C(24) C 0.1047(5) 0.1833(4) 0.4634(3) 0.030(2) Uani 1.00 d
C(25) C 0.1709(4) 0.1480(4) 0.4333(3) 0.028(2) Uani 1.00 d
C(26) C 0.1089(4) 0.0639(4) 0.3844(3) 0.026(2) Uani 1.00 d
C(31) C -0.0583(4) 0.0960(4) 0.0876(2) 0.023(2) Uani 1.00 d
C(32) C -0.0250(4) 0.0244(4) 0.1189(3) 0.026(2) Uani 1.00 d
C(33) C -0.0015(4) -0.0395(4) 0.0759(3) 0.027(2) Uani 1.00 d
C(34) C 0.0307(4) -0.1134(4) 0.1040(3) 0.028(2) Uani 1.00 d
C(35) C 0.1206(4) -0.0721(4) 0.1584(3) 0.026(2) Uani 1.00 d
C(36) C 0.2082(4) 0.0076(4) 0.1463(3) 0.027(2) Uani 1.00 d
C(111) C 0.1161(4) 0.5047(4) 0.1331(3) 0.023(2) Uani 1.00 d
C(112) C 0.1527(4) 0.5954(4) 0.1659(3) 0.030(2) Uani 1.00 d
C(113) C 0.1056(5) 0.6580(4) 0.1512(3) 0.036(2) Uani 1.00 d
C(114) C 0.0235(5) 0.6315(5) 0.1041(3) 0.038(2) Uani 1.00 d
C(115) C -0.0130(5) 0.5418(5) 0.0714(3) 0.035(2) Uani 1.00 d
C(116) C 0.0329(4) 0.4794(4) 0.0858(3) 0.026(2) Uani 1.00 d
C(121) C 0.1918(4) 0.3769(4) 0.0852(2) 0.024(2) Uani 1.00 d
C(122) C 0.2209(5) 0.4377(5) 0.0451(3) 0.034(2) Uani 1.00 d
C(123) C 0.2421(5) 0.4068(5) -0.0060(3) 0.041(2) Uani 1.00 d
C(124) C 0.2384(5) 0.3162(6) -0.0166(3) 0.042(2) Uani 1.00 d
C(125) C 0.2121(5) 0.2555(5) 0.0235(3) 0.039(2) Uani 1.00 d
C(126) C 0.1863(4) 0.2848(4) 0.0737(3) 0.028(2) Uani 1.00 d
C(211) C 0.5456(4) 0.2252(4) 0.3713(3) 0.026(2) Uani 1.00 d
C(212) C 0.5511(5) 0.1441(4) 0.3426(3) 0.031(2) Uani 1.00 d
C(213) C 0.6426(5) 0.1373(5) 0.3460(3) 0.038(2) Uani 1.00 d
C(214) C 0.7285(5) 0.2100(5) 0.3780(3) 0.040(2) Uani 1.00 d
C(215) C 0.7247(5) 0.2893(5) 0.4072(3) 0.038(2) Uani 1.00 d
C(216) C 0.6331(5) 0.2962(4) 0.4041(3) 0.033(2) Uani 1.00 d
C(221) C 0.4264(4) 0.2743(4) 0.4365(3) 0.027(2) Uani 1.00 d
C(222) C 0.4444(5) 0.2199(5) 0.4795(3) 0.034(2) Uani 1.00 d
C(223) C 0.4389(5) 0.2406(6) 0.5372(3) 0.048(2) Uani 1.00 d
C(224) C 0.4156(6) 0.3162(6) 0.5532(3) 0.057(2) Uani 1.00 d
C(225) C 0.3965(6) 0.3702(6) 0.5110(4) 0.056(3) Uani 1.00 d
C(226) C 0.4015(5) 0.3504(5) 0.4532(3) 0.041(2) Uani 1.00 d
C(311) C -0.0673(4) 0.4136(4) 0.2600(2) 0.022(2) Uani 1.00 d
C(312) C -0.1522(5) 0.3843(5) 0.2808(3) 0.041(2) Uani 1.00 d
C(313) C -0.2290(5) 0.4148(6) 0.2598(4) 0.051(2) Uani 1.00 d
C(314) C -0.2212(5) 0.4756(5) 0.2185(3) 0.036(2) Uani 1.00 d
C(315) C -0.1381(5) 0.5051(4) 0.1974(3) 0.034(2) Uani 1.00 d
C(316) C -0.0624(5) 0.4744(4) 0.2181(3) 0.031(2) Uani 1.00 d
C(321) C 0.1347(4) 0.4796(4) 0.3276(3) 0.027(2) Uani 1.00 d
C(322) C 0.2315(4) 0.4835(4) 0.3397(3) 0.031(2) Uani 1.00 d
C(323) C 0.3086(5) 0.5589(5) 0.3772(3) 0.043(2) Uani 1.00 d
C(324) C 0.2908(5) 0.6347(5) 0.4006(3) 0.049(2) Uani 1.00 d
C(325) C 0.1955(6) 0.6330(5) 0.3886(4) 0.056(2) Uani 1.00 d
C(326) C 0.1188(5) 0.5564(5) 0.3523(3) 0.044(2) Uani 1.00 d
C(411) C 0.2371(4) -0.0386(4) 0.4034(3) 0.024(2) Uani 1.00 d
C(412) C 0.3357(5) -0.0283(4) 0.4108(3) 0.029(2) Uani 1.00 d
C(413) C 0.3783(5) -0.0716(5) 0.4522(3) 0.034(2) Uani 1.00 d
C(414) C 0.3232(5) -0.1264(4) 0.4870(3) 0.035(2) Uani 1.00 d
C(415) C 0.2251(5) -0.1369(5) 0.4804(3) 0.035(2) Uani 1.00 d
C(416) C 0.1822(4) -0.0940(4) 0.4387(3) 0.029(2) Uani 1.00 d
C(421) C 0.0767(4) -0.0893(4) 0.3017(3) 0.023(2) Uani 1.00 d
C(422) C -0.0083(5) -0.0809(4) 0.2693(3) 0.029(2) Uani 1.00 d
C(423) C -0.0874(5) -0.1572(5) 0.2345(3) 0.035(2) Uani 1.00 d
C(424) C -0.0817(5) -0.2454(5) 0.2309(3) 0.042(2) Uani 1.00 d
C(425) C 0.0021(5) -0.2558(5) 0.2616(3) 0.039(2) Uani 1.00 d
C(426) C 0.0806(5) -0.1792(4) 0.2963(3) 0.032(2) Uani 1.00 d
C(511) C -0.1385(4) 0.2377(4) 0.0829(3) 0.021(1) Uani 1.00 d
C(512) C -0.1406(5) 0.2265(4) 0.0225(3) 0.031(2) Uani 1.00 d
C(513) C -0.1924(5) 0.2664(5) -0.0173(3) 0.036(2) Uani 1.00 d
C(514) C -0.2412(5) 0.3191(5) 0.0029(3) 0.038(2) Uani 1.00 d
C(515) C -0.2377(5) 0.3328(5) 0.0628(3) 0.039(2) Uani 1.00 d
C(516) C -0.1871(4) 0.2924(4) 0.1014(3) 0.027(2) Uani 1.00 d
C(521) C -0.1695(4) 0.1129(4) 0.1679(2) 0.021(2) Uani 1.00 d
C(522) C -0.2674(4) 0.0704(4) 0.1346(3) 0.028(2) Uani 1.00 d
C(523) C -0.3405(4) 0.0110(4) 0.1583(3) 0.031(2) Uani 1.00 d
C(524) C -0.3166(5) -0.0084(4) 0.2154(3) 0.035(2) Uani 1.00 d
C(525) C -0.2195(5) 0.0314(4) 0.2483(3) 0.031(2) Uani 1.00 d
C(526) C -0.1466(4) 0.0921(4) 0.2253(3) 0.026(2) Uani 1.00 d
C(611) C 0.3512(4) -0.0482(4) 0.2145(3) 0.026(2) Uani 1.00 d
C(612) C 0.3837(5) -0.0803(5) 0.1680(3) 0.036(2) Uani 1.00 d
C(613) C 0.4043(5) -0.1610(5) 0.1691(3) 0.042(2) Uani 1.00 d
C(614) C 0.3933(5) -0.2121(5) 0.2157(4) 0.046(2) Uani 1.00 d
C(615) C 0.3613(5) -0.1813(5) 0.2617(3) 0.041(2) Uani 1.00 d
C(616) C 0.3403(5) -0.1000(4) 0.2608(3) 0.033(2) Uani 1.00 d
C(621) C 0.4064(5) 0.1371(4) 0.1783(3) 0.027(2) Uani 1.00 d
C(622) C 0.3791(5) 0.1974(5) 0.1426(3) 0.034(2) Uani 1.00 d
C(623) C 0.4471(5) 0.2649(5) 0.1196(3) 0.039(2) Uani 1.00 d
C(624) C 0.5449(6) 0.2737(5) 0.1330(3) 0.047(2) Uani 1.00 d
C(625) C 0.5733(5) 0.2150(5) 0.1682(3) 0.043(2) Uani 1.00 d
C(626) C 0.5056(5) 0.1463(5) 0.1904(3) 0.036(2) Uani 1.00 d
C(711) C 0.1501(9) 0.3822(7) 0.6136(4) 0.074(4) Uani 1.00 d
C(712) C 0.0486(7) 0.3545(6) 0.5904(4) 0.064(3) Uani 1.00 d
C(713) C 0.0178(7) 0.3822(7) 0.5381(5) 0.071(3) Uani 1.00 d
C(714) C 0.0836(7) 0.4336(6) 0.5084(4) 0.060(3) Uani 1.00 d
C(715) C 0.1838(7) 0.4596(6) 0.5310(4) 0.066(3) Uani 1.00 d
C(716) C 0.2165(7) 0.4348(7) 0.5838(5) 0.074(3) Uani 1.00 d
C(721) C 0.1871(6) 0.1466(7) 0.6270(4) 0.063(3) Uani 1.00 d
C(722) C 0.1969(6) 0.0732(6) 0.5943(4) 0.059(3) Uani 1.00 d
C(723) C 0.2836(7) 0.0596(6) 0.6074(3) 0.054(3) Uani 1.00 d
C(724) C 0.3614(6) 0.1177(6) 0.6534(3) 0.051(2) Uani 1.00 d
C(725) C 0.3517(6) 0.1908(6) 0.6855(3) 0.055(3) Uani 1.00 d
C(726) C 0.2652(7) 0.2050(6) 0.6722(4) 0.064(3) Uani 1.00 d
C(731) C 0.3792(7) 0.3404(9) 0.8479(4) 0.073(3) Uani 1.00 d
C(732) C 0.3720(7) 0.2556(8) 0.8620(5) 0.074(3) Uani 1.00 d
C(733) C 0.4247(8) 0.2474(8) 0.9145(5) 0.079(4) Uani 1.00 d
C(734) C 0.4891(8) 0.327(1) 0.9538(4) 0.092(4) Uani 1.00 d
C(735) C 0.4977(7) 0.4148(8) 0.9368(5) 0.085(4) Uani 1.00 d
C(736) C 0.4408(8) 0.4208(7) 0.8850(5) 0.078(4) Uani 1.00 d
C(741) C 0.4537(6) 0.0470(6) 0.0281(3) 0.051(2) Uani 1.00 d
C(742) C 0.4133(5) -0.0501(6) 0.0145(3) 0.051(2) Uani 1.00 d
C(743) C 0.4598(6) -0.0967(5) -0.0126(3) 0.049(2) Uani 1.00 d
H(1) H 0.3195 0.5439 0.1720 0.0294 Uiso 1.00 calc
H(2) H 0.2927 0.5243 0.2321 0.0294 Uiso 1.00 calc
H(3) H 0.3295 0.3884 0.2209 0.0283 Uiso 1.00 calc
H(4) H 0.3751 0.4284 0.1694 0.0283 Uiso 1.00 calc
H(5) H 0.4925 0.5643 0.2386 0.0322 Uiso 1.00 calc
H(6) H 0.4500 0.5177 0.2894 0.0322 Uiso 1.00 calc
H(7) H 0.5580 0.4522 0.2247 0.0339 Uiso 1.00 calc
H(8) H 0.5948 0.4959 0.2915 0.0339 Uiso 1.00 calc
H(9) H 0.4443 0.3172 0.2462 0.0363 Uiso 1.00 calc
H(10) H 0.5496 0.3336 0.2835 0.0363 Uiso 1.00 calc
H(11) H 0.4060 0.3760 0.3282 0.0288 Uiso 1.00 calc
H(12) H 0.5137 0.4031 0.3659 0.0288 Uiso 1.00 calc
H(13) H -0.0215 0.3459 0.3675 0.0316 Uiso 1.00 calc
H(14) H -0.0617 0.2509 0.3243 0.0316 Uiso 1.00 calc
H(15) H 0.1013 0.2466 0.3538 0.0368 Uiso 1.00 calc
H(16) H 0.1276 0.3314 0.4033 0.0368 Uiso 1.00 calc
H(17) H -0.0049 0.2354 0.4413 0.0344 Uiso 1.00 calc
H(18) H -0.0186 0.1504 0.3953 0.0344 Uiso 1.00 calc
H(19) H 0.1455 0.2385 0.4923 0.0376 Uiso 1.00 calc
H(20) H 0.0701 0.1344 0.4839 0.0376 Uiso 1.00 calc
H(21) H 0.2114 0.1994 0.4165 0.0356 Uiso 1.00 calc
H(22) H 0.2145 0.1308 0.4624 0.0356 Uiso 1.00 calc
H(23) H 0.0655 0.0823 0.3561 0.0317 Uiso 1.00 calc
H(24) H 0.0684 0.0138 0.4021 0.0317 Uiso 1.00 calc
H(25) H -0.1213 0.0617 0.0601 0.0286 Uiso 1.00 calc
H(26) H -0.0111 0.1254 0.0651 0.0286 Uiso 1.00 calc
H(27) H 0.0326 0.0570 0.1509 0.0322 Uiso 1.00 calc
H(28) H -0.0768 -0.0148 0.1359 0.0322 Uiso 1.00 calc
H(29) H -0.0591 -0.0708 0.0436 0.0329 Uiso 1.00 calc
H(30) H 0.0509 -0.0002 0.0597 0.0329 Uiso 1.00 calc
H(31) H -0.0246 -0.1560 0.1163 0.0344 Uiso 1.00 calc
H(32) H 0.0467 -0.1483 0.0750 0.0344 Uiso 1.00 calc
H(33) H 0.1010 -0.0491 0.1908 0.0322 Uiso 1.00 calc
H(34) H 0.1421 -0.1224 0.1699 0.0322 Uiso 1.00 calc
H(35) H 0.1869 0.0573 0.1348 0.0309 Uiso 1.00 calc
H(36) H 0.2284 -0.0159 0.1141 0.0309 Uiso 1.00 calc
H(37) H 0.2108 0.6145 0.1992 0.0388 Uiso 1.00 calc
H(38) H 0.1309 0.7209 0.1749 0.0433 Uiso 1.00 calc
H(39) H -0.0084 0.6749 0.0939 0.0482 Uiso 1.00 calc
H(40) H -0.0718 0.5217 0.0387 0.0416 Uiso 1.00 calc
H(41) H 0.0072 0.4170 0.0621 0.0329 Uiso 1.00 calc
H(42) H 0.2262 0.5028 0.0527 0.0422 Uiso 1.00 calc
H(43) H 0.2611 0.4498 -0.0343 0.0530 Uiso 1.00 calc
H(44) H 0.2529 0.2954 -0.0524 0.0496 Uiso 1.00 calc
H(45) H 0.2125 0.1918 0.0174 0.0475 Uiso 1.00 calc
H(46) H 0.1644 0.2411 0.1006 0.0329 Uiso 1.00 calc
H(47) H -0.1578 0.3426 0.3109 0.0524 Uiso 1.00 calc
H(48) H -0.2884 0.3929 0.2743 0.0622 Uiso 1.00 calc
H(49) H -0.2732 0.4974 0.2045 0.0436 Uiso 1.00 calc
H(50) H -0.1316 0.5472 0.1678 0.0414 Uiso 1.00 calc
H(51) H -0.0033 0.4971 0.2030 0.0370 Uiso 1.00 calc
H(52) H 0.2448 0.4318 0.3218 0.0381 Uiso 1.00 calc
H(53) H 0.3743 0.5579 0.3874 0.0509 Uiso 1.00 calc
H(54) H 0.3450 0.6900 0.4249 0.0570 Uiso 1.00 calc
H(55) H 0.1813 0.6846 0.4057 0.0660 Uiso 1.00 calc
H(56) H 0.0517 0.5548 0.3440 0.0521 Uiso 1.00 calc
H(57) H -0.1045 0.1912 0.0080 0.0410 Uiso 1.00 calc
H(58) H -0.1946 0.2567 -0.0589 0.0451 Uiso 1.00 calc
H(59) H -0.2783 0.3460 -0.0245 0.0479 Uiso 1.00 calc
H(60) H -0.2688 0.3723 0.0783 0.0462 Uiso 1.00 calc
H(61) H -0.1852 0.3027 0.1431 0.0342 Uiso 1.00 calc
H(62) H -0.2840 0.0831 0.0949 0.0330 Uiso 1.00 calc
H(63) H -0.4074 -0.0170 0.1337 0.0382 Uiso 1.00 calc
H(64) H -0.3692 -0.0502 0.2313 0.0406 Uiso 1.00 calc
H(65) H -0.2026 0.0172 0.2878 0.0378 Uiso 1.00 calc
H(66) H -0.0793 0.1206 0.2491 0.0326 Uiso 1.00 calc
H(67) H 0.4908 0.0928 0.3198 0.0412 Uiso 1.00 calc
H(68) H 0.6456 0.0807 0.3261 0.0456 Uiso 1.00 calc
H(69) H 0.7927 0.2058 0.3804 0.0471 Uiso 1.00 calc
H(70) H 0.7858 0.3406 0.4302 0.0479 Uiso 1.00 calc
H(71) H 0.6293 0.3514 0.4248 0.0432 Uiso 1.00 calc
H(72) H 0.4627 0.1678 0.4684 0.0417 Uiso 1.00 calc
H(73) H 0.4505 0.1988 0.5661 0.0601 Uiso 1.00 calc
H(74) H 0.4139 0.3324 0.5934 0.0682 Uiso 1.00 calc
H(75) H 0.3788 0.4229 0.5220 0.0660 Uiso 1.00 calc
H(76) H 0.3878 0.3892 0.4243 0.0524 Uiso 1.00 calc
H(77) H 0.3750 0.0084 0.3858 0.0373 Uiso 1.00 calc
H(78) H 0.4463 -0.0639 0.4565 0.0411 Uiso 1.00 calc
H(79) H 0.3531 -0.1560 0.5160 0.0425 Uiso 1.00 calc
H(80) H 0.1865 -0.1747 0.5051 0.0411 Uiso 1.00 calc
H(81) H 0.1133 -0.1029 0.4337 0.0367 Uiso 1.00 calc
H(82) H 0.3947 -0.0437 0.1357 0.0462 Uiso 1.00 calc
H(83) H 0.4241 -0.1838 0.1361 0.0519 Uiso 1.00 calc
H(84) H 0.4080 -0.2687 0.2155 0.0560 Uiso 1.00 calc
H(85) H 0.3547 -0.2153 0.2954 0.0519 Uiso 1.00 calc
H(86) H 0.3167 -0.0799 0.2928 0.0409 Uiso 1.00 calc
H(87) H 0.3100 0.1925 0.1337 0.0414 Uiso 1.00 calc
H(88) H 0.4266 0.3042 0.0932 0.0468 Uiso 1.00 calc
H(89) H 0.5934 0.3214 0.1183 0.0595 Uiso 1.00 calc
H(90) H 0.6417 0.2216 0.1775 0.0518 Uiso 1.00 calc
H(91) H 0.5271 0.1047 0.2148 0.0441 Uiso 1.00 calc
H(92) H -0.0119 -0.0186 0.2713 0.0353 Uiso 1.00 calc
H(93) H -0.1455 -0.1488 0.2132 0.0433 Uiso 1.00 calc
H(94) H -0.1369 -0.3000 0.2069 0.0519 Uiso 1.00 calc
H(95) H 0.0057 -0.3183 0.2585 0.0478 Uiso 1.00 calc
H(96) H 0.1391 -0.1884 0.3168 0.0389 Uiso 1.00 calc
H(97) H 0.1737 0.3628 0.6509 0.0917 Uiso 1.00 calc
H(98) H -0.0008 0.3170 0.6111 0.0771 Uiso 1.00 calc
H(99) H -0.0532 0.3648 0.5209 0.0859 Uiso 1.00 calc
H(100) H 0.0611 0.4531 0.4717 0.0783 Uiso 1.00 calc
H(101) H 0.2298 0.4938 0.5079 0.0776 Uiso 1.00 calc
H(102) H 0.2884 0.4566 0.6010 0.0898 Uiso 1.00 calc
H(103) H 0.1242 0.1568 0.6180 0.0769 Uiso 1.00 calc
H(104) H 0.1417 0.0321 0.5629 0.0713 Uiso 1.00 calc
H(105) H 0.2911 0.0093 0.5834 0.0653 Uiso 1.00 calc
H(106) H 0.4224 0.1064 0.6638 0.0626 Uiso 1.00 calc
H(107) H 0.4062 0.2319 0.7174 0.0658 Uiso 1.00 calc
H(108) H 0.2588 0.2571 0.6949 0.0777 Uiso 1.00 calc
H(109) H 0.3370 0.3443 0.8104 0.0847 Uiso 1.00 calc
H(110) H 0.3285 0.2001 0.8338 0.0958 Uiso 1.00 calc
H(111) H 0.4161 0.1830 0.9240 0.0921 Uiso 1.00 calc
H(112) H 0.5267 0.3241 0.9924 0.1137 Uiso 1.00 calc
H(113) H 0.5458 0.4735 0.9624 0.1014 Uiso 1.00 calc
H(114) H 0.4466 0.4841 0.8745 0.0930 Uiso 1.00 calc
H(115) H 0.3503 -0.0862 0.0240 0.0606 Uiso 1.00 calc
H(116) H 0.4216 0.0804 0.0470 0.0629 Uiso 1.00 calc
H(117) H 0.4320 -0.1646 -0.0223 0.0605 Uiso 1.00 calc
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Hg Hg -2.389 9.227
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Pt Pt -1.703 8.390
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
Pt(1) Hg(1) Pt(2) 179.58(2) . . yes
Hg(1) Pt(1) P(1) 102.76(4) . . yes
Hg(1) Pt(1) P(3) 101.13(4) . . yes
Hg(1) Pt(1) P(5) 101.72(4) . . yes
P(1) Pt(1) P(3) 114.64(6) . . yes
P(1) Pt(1) P(5) 116.37(6) . . yes
P(3) Pt(1) P(5) 116.64(5) . . yes
Hg(1) Pt(2) P(2) 99.14(4) . . yes
Hg(1) Pt(2) P(4) 97.81(4) . . yes
Hg(1) Pt(2) P(6) 95.84(4) . . yes
P(2) Pt(2) P(4) 117.30(6) . . yes
P(2) Pt(2) P(6) 117.49(6) . . yes
P(4) Pt(2) P(6) 120.07(6) . . yes
Pt(1) P(1) C(11) 122.4(2) . . yes
Pt(1) P(1) C(111) 109.7(2) . . yes
Pt(1) P(1) C(121) 120.2(2) . . yes
C(11) P(1) C(111) 99.7(3) . . yes
C(11) P(1) C(121) 99.5(3) . . yes
C(111) P(1) C(121) 101.8(3) . . yes
Pt(2) P(2) C(16) 119.5(2) . . yes
Pt(2) P(2) C(211) 114.6(2) . . yes
Pt(2) P(2) C(221) 120.7(2) . . yes
C(16) P(2) C(211) 99.2(3) . . yes
C(16) P(2) C(221) 99.3(3) . . yes
C(211) P(2) C(221) 99.5(3) . . yes
Pt(1) P(3) C(21) 124.6(2) . . yes
Pt(1) P(3) C(311) 109.7(2) . . yes
Pt(1) P(3) C(321) 118.1(2) . . yes
C(21) P(3) C(311) 100.2(3) . . yes
C(21) P(3) C(321) 98.6(3) . . yes
C(311) P(3) C(321) 102.2(3) . . yes
Pt(2) P(4) C(26) 120.4(2) . . yes
Pt(2) P(4) C(411) 113.9(2) . . yes
Pt(2) P(4) C(421) 120.4(2) . . yes
C(26) P(4) C(411) 101.5(3) . . yes
C(26) P(4) C(421) 96.7(3) . . yes
C(411) P(4) C(421) 100.2(3) . . yes
Pt(1) P(5) C(31) 123.9(2) . . yes
Pt(1) P(5) C(511) 110.4(2) . . yes
Pt(1) P(5) C(521) 119.3(2) . . yes
C(31) P(5) C(511) 100.2(3) . . yes
C(31) P(5) C(521) 98.5(3) . . yes
C(511) P(5) C(521) 100.7(3) . . yes
Pt(2) P(6) C(36) 119.9(2) . . yes
Pt(2) P(6) C(611) 115.5(2) . . yes
Pt(2) P(6) C(621) 117.9(2) . . yes
C(36) P(6) C(611) 98.7(3) . . yes
C(36) P(6) C(621) 98.8(3) . . yes
C(611) P(6) C(621) 102.7(3) . . yes
P(1) C(11) C(12) 113.6(4) . . yes
C(11) C(12) C(13) 115.2(5) . . yes
C(12) C(13) C(14) 115.8(5) . . yes
C(13) C(14) C(15) 114.2(5) . . yes
C(14) C(15) C(16) 112.8(5) . . yes
P(2) C(16) C(15) 112.7(4) . . yes
P(3) C(21) C(22) 115.5(4) . . yes
C(21) C(22) C(23) 111.4(5) . . yes
C(22) C(23) C(24) 114.4(5) . . yes
C(23) C(24) C(25) 113.2(5) . . yes
C(24) C(25) C(26) 111.3(5) . . yes
P(4) C(26) C(25) 114.6(4) . . yes
P(5) C(31) C(32) 115.0(4) . . yes
C(31) C(32) C(33) 111.3(5) . . yes
C(32) C(33) C(34) 114.1(5) . . yes
C(33) C(34) C(35) 114.2(5) . . yes
C(34) C(35) C(36) 113.0(5) . . yes
P(6) C(36) C(35) 111.9(4) . . yes
P(1) C(111) C(112) 121.8(5) . . yes
P(1) C(111) C(116) 119.7(5) . . yes
C(112) C(111) C(116) 118.2(5) . . yes
C(111) C(112) C(113) 120.1(6) . . yes
C(112) C(113) C(114) 120.6(6) . . yes
C(113) C(114) C(115) 119.6(6) . . yes
C(114) C(115) C(116) 120.1(6) . . yes
C(111) C(116) C(115) 121.4(6) . . yes
P(1) C(121) C(122) 122.6(5) . . yes
P(1) C(121) C(126) 119.0(5) . . yes
C(122) C(121) C(126) 118.3(6) . . yes
C(121) C(122) C(123) 121.0(6) . . yes
C(122) C(123) C(124) 120.5(6) . . yes
C(123) C(124) C(125) 119.3(6) . . yes
C(124) C(125) C(126) 120.5(6) . . yes
C(121) C(126) C(125) 120.3(6) . . yes
P(2) C(211) C(212) 119.6(5) . . yes
P(2) C(211) C(216) 122.0(5) . . yes
C(212) C(211) C(216) 118.2(6) . . yes
C(211) C(212) C(213) 120.3(6) . . yes
C(212) C(213) C(214) 120.1(6) . . yes
C(213) C(214) C(215) 120.5(6) . . yes
C(214) C(215) C(216) 119.6(6) . . yes
C(211) C(216) C(215) 121.2(6) . . yes
P(2) C(221) C(222) 120.0(5) . . yes
P(2) C(221) C(226) 122.1(5) . . yes
C(222) C(221) C(226) 117.7(6) . . yes
C(221) C(222) C(223) 121.5(7) . . yes
C(222) C(223) C(224) 120.2(7) . . yes
C(223) C(224) C(225) 119.0(7) . . yes
C(224) C(225) C(226) 121.4(8) . . yes
C(221) C(226) C(225) 120.2(7) . . yes
P(3) C(311) C(312) 124.0(5) . . yes
P(3) C(311) C(316) 119.0(4) . . yes
C(312) C(311) C(316) 116.9(6) . . yes
C(311) C(312) C(313) 120.6(6) . . yes
C(312) C(313) C(314) 120.7(6) . . yes
C(313) C(314) C(315) 119.4(6) . . yes
C(314) C(315) C(316) 119.7(6) . . yes
C(311) C(316) C(315) 122.5(6) . . yes
P(3) C(321) C(322) 118.5(5) . . yes
P(3) C(321) C(326) 123.8(5) . . yes
C(322) C(321) C(326) 117.6(6) . . yes
C(321) C(322) C(323) 121.4(6) . . yes
C(322) C(323) C(324) 119.7(6) . . yes
C(323) C(324) C(325) 120.0(6) . . yes
C(324) C(325) C(326) 119.7(6) . . yes
C(321) C(326) C(325) 121.5(6) . . yes
P(4) C(411) C(412) 119.5(5) . . yes
P(4) C(411) C(416) 122.2(5) . . yes
C(412) C(411) C(416) 118.2(6) . . yes
C(411) C(412) C(413) 121.1(6) . . yes
C(412) C(413) C(414) 120.2(6) . . yes
C(413) C(414) C(415) 119.4(6) . . yes
C(414) C(415) C(416) 120.4(6) . . yes
C(411) C(416) C(415) 120.7(6) . . yes
P(4) C(421) C(422) 120.5(5) . . yes
P(4) C(421) C(426) 122.4(5) . . yes
C(422) C(421) C(426) 116.9(6) . . yes
C(421) C(422) C(423) 122.6(6) . . yes
C(422) C(423) C(424) 118.9(6) . . yes
C(423) C(424) C(425) 119.9(6) . . yes
C(424) C(425) C(426) 120.7(6) . . yes
C(421) C(426) C(425) 120.8(6) . . yes
P(5) C(511) C(512) 122.6(4) . . yes
P(5) C(511) C(516) 120.2(5) . . yes
C(512) C(511) C(516) 117.1(5) . . yes
C(511) C(512) C(513) 121.0(6) . . yes
C(512) C(513) C(514) 120.0(6) . . yes
C(513) C(514) C(515) 119.7(6) . . yes
C(514) C(515) C(516) 119.6(6) . . yes
C(511) C(516) C(515) 122.7(6) . . yes
P(5) C(521) C(522) 122.2(4) . . yes
P(5) C(521) C(526) 119.5(4) . . yes
C(522) C(521) C(526) 118.2(5) . . yes
C(521) C(522) C(523) 120.8(6) . . yes
C(522) C(523) C(524) 120.2(6) . . yes
C(523) C(524) C(525) 119.5(6) . . yes
C(524) C(525) C(526) 120.5(6) . . yes
C(521) C(526) C(525) 120.7(6) . . yes
P(6) C(611) C(612) 121.6(5) . . yes
P(6) C(611) C(616) 120.1(5) . . yes
C(612) C(611) C(616) 118.2(6) . . yes
C(611) C(612) C(613) 120.2(6) . . yes
C(612) C(613) C(614) 121.1(7) . . yes
C(613) C(614) C(615) 119.2(6) . . yes
C(614) C(615) C(616) 120.0(7) . . yes
C(611) C(616) C(615) 121.3(6) . . yes
P(6) C(621) C(622) 119.6(5) . . yes
P(6) C(621) C(626) 122.5(5) . . yes
C(622) C(621) C(626) 117.8(6) . . yes
C(621) C(622) C(623) 121.8(6) . . yes
C(622) C(623) C(624) 119.3(7) . . yes
C(623) C(624) C(625) 119.8(6) . . yes
C(624) C(625) C(626) 121.4(7) . . yes
C(621) C(626) C(625) 119.9(6) . . yes
C(712) C(711) C(716) 120.5(9) . . yes
C(711) C(712) C(713) 117.9(9) . . yes
C(712) C(713) C(714) 121.6(9) . . yes
C(713) C(714) C(715) 120.4(9) . . yes
C(714) C(715) C(716) 119.2(9) . . yes
C(711) C(716) C(715) 120.5(9) . . yes
C(722) C(721) C(726) 119.6(8) . . yes
C(721) C(722) C(723) 119.7(8) . . yes
C(722) C(723) C(724) 120.5(8) . . yes
C(723) C(724) C(725) 119.7(8) . . yes
C(724) C(725) C(726) 119.8(8) . . yes
C(721) C(726) C(725) 120.7(8) . . yes
C(732) C(731) C(736) 121.0(10) . . yes
C(731) C(732) C(733) 121.0(10) . . yes
C(732) C(733) C(734) 120(1) . . yes
C(733) C(734) C(735) 117.3(9) . . yes
C(734) C(735) C(736) 121.0(10) . . yes
C(731) C(736) C(735) 119(1) . . yes
C(742) C(741) C(743) 119.1(7) . 2_655 yes
C(741) C(742) C(743) 120.4(7) . . yes
C(741) C(743) C(742) 120.5(7) 2_655 . yes
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
Hg(1) Pt(1) 2.7908(4) . yes
Hg(1) Pt(2) 2.7952(4) . yes
Pt(1) P(1) 2.279(2) . yes
Pt(1) P(3) 2.281(2) . yes
Pt(1) P(5) 2.273(2) . yes
Pt(2) P(2) 2.287(2) . yes
Pt(2) P(4) 2.288(2) . yes
Pt(2) P(6) 2.291(2) . yes
P(1) C(11) 1.836(6) . yes
P(1) C(111) 1.834(6) . yes
P(1) C(121) 1.841(6) . yes
P(2) C(16) 1.850(6) . yes
P(2) C(211) 1.849(6) . yes
P(2) C(221) 1.838(6) . yes
P(3) C(21) 1.844(6) . yes
P(3) C(311) 1.841(6) . yes
P(3) C(321) 1.839(6) . yes
P(4) C(26) 1.848(6) . yes
P(4) C(411) 1.847(6) . yes
P(4) C(421) 1.842(6) . yes
P(5) C(31) 1.845(6) . yes
P(5) C(511) 1.835(6) . yes
P(5) C(521) 1.843(6) . yes
P(6) C(36) 1.850(6) . yes
P(6) C(611) 1.851(6) . yes
P(6) C(621) 1.844(6) . yes
C(11) C(12) 1.452(8) . yes
C(12) C(13) 1.553(8) . yes
C(13) C(14) 1.521(8) . yes
C(14) C(15) 1.521(8) . yes
C(15) C(16) 1.531(8) . yes
C(21) C(22) 1.531(8) . yes
C(22) C(23) 1.520(8) . yes
C(23) C(24) 1.523(8) . yes
C(24) C(25) 1.539(8) . yes
C(25) C(26) 1.521(8) . yes
C(31) C(32) 1.524(8) . yes
C(32) C(33) 1.528(8) . yes
C(33) C(34) 1.514(8) . yes
C(34) C(35) 1.543(8) . yes
C(35) C(36) 1.521(8) . yes
C(111) C(112) 1.393(8) . yes
C(111) C(116) 1.392(8) . yes
C(112) C(113) 1.397(8) . yes
C(113) C(114) 1.376(9) . yes
C(114) C(115) 1.380(9) . yes
C(115) C(116) 1.380(8) . yes
C(121) C(122) 1.384(8) . yes
C(121) C(126) 1.384(8) . yes
C(122) C(123) 1.385(9) . yes
C(123) C(124) 1.368(10) . yes
C(124) C(125) 1.375(10) . yes
C(125) C(126) 1.396(8) . yes
C(211) C(212) 1.405(8) . yes
C(211) C(216) 1.385(8) . yes
C(212) C(213) 1.388(8) . yes
C(213) C(214) 1.378(10) . yes
C(214) C(215) 1.372(10) . yes
C(215) C(216) 1.393(9) . yes
C(221) C(222) 1.388(8) . yes
C(221) C(226) 1.396(9) . yes
C(222) C(223) 1.385(9) . yes
C(223) C(224) 1.37(1) . yes
C(224) C(225) 1.37(1) . yes
C(225) C(226) 1.382(10) . yes
C(311) C(312) 1.381(8) . yes
C(311) C(316) 1.387(8) . yes
C(312) C(313) 1.396(9) . yes
C(313) C(314) 1.375(9) . yes
C(314) C(315) 1.360(9) . yes
C(315) C(316) 1.381(8) . yes
C(321) C(322) 1.388(8) . yes
C(321) C(326) 1.388(8) . yes
C(322) C(323) 1.381(9) . yes
C(323) C(324) 1.379(10) . yes
C(324) C(325) 1.380(10) . yes
C(325) C(326) 1.377(9) . yes
C(411) C(412) 1.392(8) . yes
C(411) C(416) 1.389(8) . yes
C(412) C(413) 1.381(8) . yes
C(413) C(414) 1.378(9) . yes
C(414) C(415) 1.385(9) . yes
C(415) C(416) 1.383(8) . yes
C(421) C(422) 1.388(8) . yes
C(421) C(426) 1.395(8) . yes
C(422) C(423) 1.375(8) . yes
C(423) C(424) 1.378(9) . yes
C(424) C(425) 1.374(9) . yes
C(425) C(426) 1.374(9) . yes
C(511) C(512) 1.395(8) . yes
C(511) C(516) 1.385(8) . yes
C(512) C(513) 1.396(9) . yes
C(513) C(514) 1.382(9) . yes
C(514) C(515) 1.383(10) . yes
C(515) C(516) 1.374(8) . yes
C(521) C(522) 1.391(8) . yes
C(521) C(526) 1.397(8) . yes
C(522) C(523) 1.383(8) . yes
C(523) C(524) 1.385(9) . yes
C(524) C(525) 1.378(9) . yes
C(525) C(526) 1.379(8) . yes
C(611) C(612) 1.401(8) . yes
C(611) C(616) 1.382(8) . yes
C(612) C(613) 1.374(9) . yes
C(613) C(614) 1.38(1) . yes
C(614) C(615) 1.38(1) . yes
C(615) C(616) 1.385(8) . yes
C(621) C(622) 1.394(9) . yes
C(621) C(626) 1.399(8) . yes
C(622) C(623) 1.386(9) . yes
C(623) C(624) 1.379(10) . yes
C(624) C(625) 1.37(1) . yes
C(625) C(626) 1.381(9) . yes
C(711) C(712) 1.39(1) . yes
C(711) C(716) 1.37(1) . yes
C(712) C(713) 1.36(1) . yes
C(713) C(714) 1.36(1) . yes
C(714) C(715) 1.37(1) . yes
C(715) C(716) 1.36(1) . yes
C(721) C(722) 1.38(1) . yes
C(721) C(726) 1.37(1) . yes
C(722) C(723) 1.36(1) . yes
C(723) C(724) 1.38(1) . yes
C(724) C(725) 1.37(1) . yes
C(725) C(726) 1.36(1) . yes
C(731) C(732) 1.33(1) . yes
C(731) C(736) 1.35(1) . yes
C(732) C(733) 1.35(1) . yes
C(733) C(734) 1.38(1) . yes
C(734) C(735) 1.39(2) . yes
C(735) C(736) 1.35(1) . yes
C(741) C(742) 1.37(1) . yes
C(741) C(743) 1.37(1) 2_655 yes
C(742) C(743) 1.36(1) . yes
