#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/26/4112692.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_4112692
loop_
_publ_author_name
'Morifumi Fujita'
'Wan Hyeok Kim'
'Yuichi Sakanishi'
'Koji Fujiwara'
'Sayaka Hirayama'
'Tadashi Okuyama'
'Yasuhiro Ohki'
'Kazuyuki Tatsumi'
'Yasunori Yoshioka'
_publ_contact_author_address
;
    Graduate School of Science, Himeji Institute of Technology, Kohto, 
    Kamigori, Hyogo 678-1297, Japan
;
_publ_contact_author_email       ' okuyama@jura.sci.himeji-tech.ac.jp'
_publ_contact_author_fax         ' +81-791-58-0115'
_publ_contact_author_name        ' Tadashi Okuyama, Morifumi Fujita'
_publ_contact_author_phone       ' +81- 791-58-0169 '
_publ_section_title
;
 Elimination-Addition Mechanism for Nucleophilic Substitution Reaction of
 Cyclohexenyl Iodonium Salts and Regioselectivity of Nucleophilic Addition
 to the Cyclohexyne Intermediate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7548
_journal_page_last               7558
_journal_paper_doi               10.1021/ja0496672
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C60 H54 B Cl F4 P3 Pt'
_chemical_formula_weight         1185.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Mon Nov 24 14:19:38 2003'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 94.190(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.157(10)
_cell_length_b                   12.009(3)
_cell_length_c                   20.925(4)
_cell_measurement_reflns_used    16061
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     10816(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9932
_diffrn_measured_fraction_theta_max 0.9932
_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  0.037
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12924
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.88
_refine_diff_density_min         -1.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.716
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     667
_refine_ls_number_reflns         12315
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00063|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0627
_reflns_number_gt                11114
_reflns_number_total             12367
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja0496672si20040119_015219.cif
_cod_data_source_block           '[Pt(PPh3)3(C6H9)](BF4)'
_cod_original_cell_volume        10815(4)
_cod_original_formula_sum        'C60 H54 B Cl F4 P3 Pt '
_cod_database_code               4112692
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,1/2-z
-x,-y,-z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2-x,1/2+y,1/2-z
1/2-x,1/2-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pt(1) Pt 0.122534(3) 0.23374(1) 0.017829(7) 0.01861(5) Uani 1.00 d .
Cl(2) Cl 0.2023(1) 0.0821(3) 0.6675(2) 0.181(2) Uani 1.00 d .
Cl(4) Cl 0.2318(1) 0.2820(4) 0.7058(4) 0.284(3) Uani 1.00 d .
P(1) P 0.15714(3) 0.24172(9) -0.06387(6) 0.0216(3) Uani 1.00 d .
P(2) P 0.07641(3) 0.21632(8) -0.05047(5) 0.0181(2) Uani 1.00 d .
P(3) P 0.09812(3) 0.21555(9) 0.11316(5) 0.0192(2) Uani 1.00 d .
F(1) F 0.12661(9) 0.8225(3) 0.0211(2) 0.073(1) Uani 1.00 d .
F(2) F 0.13394(9) 0.6884(4) -0.0497(2) 0.065(1) Uani 1.00 d .
F(3) F 0.0915(3) 0.685(1) 0.0036(8) 0.070(4) Uani 0.40 d P
F(4) F 0.1040(2) 0.6606(8) 0.0362(6) 0.090(4) Uani 0.60 d P
F(5) F 0.1374(4) 0.632(1) 0.0534(8) 0.107(6) Uani 0.40 d P
F(6) F 0.1549(2) 0.6818(8) 0.0533(4) 0.071(3) Uani 0.60 d P
C(1) C 0.1620(1) 0.2772(4) 0.0764(2) 0.026(1) Uani 1.00 d .
C(2) C 0.1847(1) 0.2092(5) 0.0971(2) 0.038(1) Uani 1.00 d .
C(3) C 0.2115(2) 0.2455(6) 0.1441(3) 0.058(2) Uani 1.00 d .
C(4) C 0.2065(2) 0.3571(6) 0.1733(3) 0.066(2) Uani 1.00 d .
C(5) C 0.1926(1) 0.4400(5) 0.1271(3) 0.051(2) Uani 1.00 d .
C(6) C 0.1619(1) 0.3978(5) 0.0953(2) 0.038(1) Uani 1.00 d .
C(7) C 0.18575(10) 0.3540(4) -0.0524(2) 0.026(1) Uani 1.00 d .
C(8) C 0.1752(1) 0.4635(4) -0.0516(2) 0.033(1) Uani 1.00 d .
C(9) C 0.1958(1) 0.5524(4) -0.0469(3) 0.038(1) Uani 1.00 d .
C(10) C 0.2274(1) 0.5308(4) -0.0419(3) 0.043(1) Uani 1.00 d .
C(11) C 0.2383(1) 0.4236(4) -0.0397(3) 0.042(1) Uani 1.00 d .
C(12) C 0.2176(1) 0.3347(4) -0.0450(2) 0.032(1) Uani 1.00 d .
C(13) C 0.1791(1) 0.1123(4) -0.0668(2) 0.028(1) Uani 1.00 d .
C(14) C 0.1735(1) 0.0235(4) -0.0268(2) 0.029(1) Uani 1.00 d .
C(15) C 0.1893(1) -0.0769(4) -0.0321(3) 0.043(1) Uani 1.00 d .
C(16) C 0.2108(1) -0.0885(4) -0.0764(3) 0.043(1) Uani 1.00 d .
C(17) C 0.2170(1) -0.0014(5) -0.1170(3) 0.041(1) Uani 1.00 d .
C(18) C 0.2011(1) 0.0989(4) -0.1135(2) 0.034(1) Uani 1.00 d .
C(19) C 0.1437(1) 0.2560(4) -0.1493(2) 0.025(1) Uani 1.00 d .
C(20) C 0.1447(1) 0.3567(4) -0.1833(2) 0.033(1) Uani 1.00 d .
C(21) C 0.1347(1) 0.3622(5) -0.2471(2) 0.044(2) Uani 1.00 d .
C(22) C 0.1240(1) 0.2692(5) -0.2803(3) 0.043(2) Uani 1.00 d .
C(23) C 0.1234(1) 0.1687(5) -0.2478(3) 0.040(1) Uani 1.00 d .
C(24) C 0.1329(1) 0.1611(4) -0.1828(2) 0.033(1) Uani 1.00 d .
C(25) C 0.07005(10) 0.0853(3) -0.0948(2) 0.023(1) Uani 1.00 d .
C(26) C 0.0924(1) 0.0021(4) -0.0887(2) 0.025(1) Uani 1.00 d .
C(27) C 0.0874(1) -0.1007(4) -0.1190(2) 0.035(1) Uani 1.00 d .
C(28) C 0.0601(1) -0.1195(4) -0.1556(2) 0.039(1) Uani 1.00 d .
C(29) C 0.0373(1) -0.0385(4) -0.1618(2) 0.035(1) Uani 1.00 d .
C(30) C 0.0421(1) 0.0641(4) -0.1312(2) 0.030(1) Uani 1.00 d .
C(31) C 0.07454(9) 0.3299(3) -0.1089(2) 0.0199(9) Uani 1.00 d .
C(32) C 0.0619(1) 0.3191(4) -0.1720(2) 0.033(1) Uani 1.00 d .
C(33) C 0.0575(1) 0.4124(5) -0.2100(3) 0.044(2) Uani 1.00 d .
C(34) C 0.0652(1) 0.5150(5) -0.1871(3) 0.044(2) Uani 1.00 d .
C(35) C 0.0779(1) 0.5281(4) -0.1258(3) 0.037(1) Uani 1.00 d .
C(36) C 0.0829(1) 0.4358(4) -0.0861(2) 0.029(1) Uani 1.00 d .
C(37) C 0.03819(10) 0.2323(3) -0.0177(2) 0.0192(10) Uani 1.00 d .
C(38) C 0.0221(1) 0.3343(3) -0.0207(2) 0.024(1) Uani 1.00 d .
C(39) C -0.0069(1) 0.3422(4) 0.0041(2) 0.027(1) Uani 1.00 d .
C(40) C -0.0207(1) 0.2517(4) 0.0285(2) 0.032(1) Uani 1.00 d .
C(41) C -0.0050(1) 0.1500(4) 0.0317(2) 0.032(1) Uani 1.00 d .
C(42) C 0.0240(1) 0.1406(4) 0.0082(2) 0.025(1) Uani 1.00 d .
C(43) C 0.06887(9) 0.3233(3) 0.1212(2) 0.0214(10) Uani 1.00 d .
C(44) C 0.0766(1) 0.4312(4) 0.1028(2) 0.028(1) Uani 1.00 d .
C(45) C 0.0564(1) 0.5195(4) 0.1110(2) 0.035(1) Uani 1.00 d .
C(46) C 0.0283(1) 0.5012(4) 0.1356(2) 0.039(1) Uani 1.00 d .
C(47) C 0.0201(1) 0.3945(4) 0.1529(2) 0.035(1) Uani 1.00 d .
C(48) C 0.0401(1) 0.3056(4) 0.1459(2) 0.028(1) Uani 1.00 d .
C(49) C 0.1214(1) 0.2232(3) 0.1897(2) 0.022(1) Uani 1.00 d .
C(50) C 0.1193(1) 0.3122(4) 0.2321(2) 0.028(1) Uani 1.00 d .
C(51) C 0.1366(1) 0.3108(5) 0.2917(2) 0.038(1) Uani 1.00 d .
C(52) C 0.1558(1) 0.2234(4) 0.3088(2) 0.036(1) Uani 1.00 d .
C(53) C 0.1584(1) 0.1349(4) 0.2662(3) 0.044(1) Uani 1.00 d .
C(54) C 0.1414(1) 0.1344(4) 0.2069(2) 0.035(1) Uani 1.00 d .
C(55) C 0.08002(10) 0.0787(3) 0.1235(2) 0.0225(10) Uani 1.00 d .
C(56) C 0.0641(1) 0.0547(4) 0.1777(2) 0.030(1) Uani 1.00 d .
C(57) C 0.0500(1) -0.0471(4) 0.1831(2) 0.038(1) Uani 1.00 d .
C(58) C 0.0523(1) -0.1295(4) 0.1370(3) 0.039(1) Uani 1.00 d .
C(59) C 0.0702(1) -0.1088(4) 0.0857(2) 0.033(1) Uani 1.00 d .
C(60) C 0.0838(1) -0.0051(4) 0.0786(2) 0.027(1) Uani 1.00 d .
C(62) C 0.2023(4) 0.230(1) 0.659(1) 0.30(1) Uani 1.00 d .
B(1) B 0.1268(2) 0.7087(6) 0.0124(3) 0.046(2) Uani 1.00 d .
H(1) H 0.1822 0.1283 0.0912 0.0912 Uiso 1.00 calc .
H(2) H 0.2140 0.1893 0.1781 0.0702 Uiso 1.00 calc .
H(3) H 0.2303 0.2462 0.1230 0.0702 Uiso 1.00 calc .
H(4) H 0.1923 0.3486 0.2073 0.0823 Uiso 1.00 calc .
H(5) H 0.2256 0.3845 0.1930 0.0823 Uiso 1.00 calc .
H(6) H 0.1896 0.5103 0.1483 0.0600 Uiso 1.00 calc .
H(7) H 0.2071 0.4539 0.0949 0.0600 Uiso 1.00 calc .
H(8) H 0.1564 0.4412 0.0574 0.0451 Uiso 1.00 calc .
H(9) H 0.1459 0.4087 0.1242 0.0451 Uiso 1.00 calc .
H(10) H 0.1534 0.4778 -0.0539 0.0400 Uiso 1.00 calc .
H(11) H 0.1883 0.6270 -0.0477 0.0462 Uiso 1.00 calc .
H(12) H 0.2419 0.5918 -0.0412 0.0523 Uiso 1.00 calc .
H(13) H 0.2604 0.4096 -0.0347 0.0521 Uiso 1.00 calc .
H(14) H 0.2252 0.2597 -0.0441 0.0377 Uiso 1.00 calc .
H(15) H 0.1584 0.0309 0.0045 0.0344 Uiso 1.00 calc .
H(16) H 0.1852 -0.1376 -0.0035 0.0517 Uiso 1.00 calc .
H(17) H 0.2218 -0.1574 -0.0795 0.0493 Uiso 1.00 calc .
H(18) H 0.2323 -0.0114 -0.1479 0.0493 Uiso 1.00 calc .
H(19) H 0.2053 0.1598 -0.1428 0.0426 Uiso 1.00 calc .
H(20) H 0.1529 0.4219 -0.1616 0.0397 Uiso 1.00 calc .
H(21) H 0.1358 0.4310 -0.2696 0.0525 Uiso 1.00 calc .
H(22) H 0.1173 0.2746 -0.3251 0.0503 Uiso 1.00 calc .
H(23) H 0.1162 0.1023 -0.2708 0.0486 Uiso 1.00 calc .
H(24) H 0.1316 0.0908 -0.1608 0.0397 Uiso 1.00 calc .
H(25) H 0.1117 0.0151 -0.0633 0.0306 Uiso 1.00 calc .
H(26) H 0.1032 -0.1570 -0.1148 0.0436 Uiso 1.00 calc .
H(27) H 0.0573 -0.1912 -0.1767 0.0442 Uiso 1.00 calc .
H(28) H 0.0181 -0.0528 -0.1874 0.0427 Uiso 1.00 calc .
H(29) H 0.0261 0.1211 -0.1342 0.0359 Uiso 1.00 calc .
H(30) H 0.0569 0.2469 -0.1892 0.0397 Uiso 1.00 calc .
H(31) H 0.0483 0.4060 -0.2529 0.0532 Uiso 1.00 calc .
H(32) H 0.0617 0.5791 -0.2139 0.0534 Uiso 1.00 calc .
H(33) H 0.0841 0.6008 -0.1106 0.0437 Uiso 1.00 calc .
H(34) H 0.0917 0.4451 -0.0430 0.0356 Uiso 1.00 calc .
H(35) H 0.0312 0.3978 -0.0397 0.0283 Uiso 1.00 calc .
H(36) H -0.0176 0.4130 0.0036 0.0329 Uiso 1.00 calc .
H(37) H -0.0410 0.2582 0.0442 0.0383 Uiso 1.00 calc .
H(38) H -0.0147 0.0865 0.0499 0.0383 Uiso 1.00 calc .
H(39) H 0.0350 0.0712 0.0100 0.0309 Uiso 1.00 calc .
H(40) H 0.0960 0.4442 0.0841 0.0333 Uiso 1.00 calc .
H(41) H 0.0626 0.5936 0.0997 0.0407 Uiso 1.00 calc .
H(42) H 0.0143 0.5617 0.1413 0.0477 Uiso 1.00 calc .
H(43) H 0.0001 0.3813 0.1694 0.0428 Uiso 1.00 calc .
H(44) H 0.0342 0.2318 0.1586 0.0345 Uiso 1.00 calc .
H(45) H 0.1059 0.3743 0.2204 0.0327 Uiso 1.00 calc .
H(46) H 0.1350 0.3720 0.3208 0.0450 Uiso 1.00 calc .
H(47) H 0.1674 0.2224 0.3496 0.0413 Uiso 1.00 calc .
H(48) H 0.1731 0.0758 0.2775 0.0500 Uiso 1.00 calc .
H(49) H 0.1428 0.0722 0.1783 0.0432 Uiso 1.00 calc .
H(50) H 0.0627 0.1097 0.2110 0.0356 Uiso 1.00 calc .
H(51) H 0.0380 -0.0615 0.2196 0.0470 Uiso 1.00 calc .
H(52) H 0.0418 -0.2001 0.1410 0.0459 Uiso 1.00 calc .
H(53) H 0.0736 -0.1664 0.0547 0.0405 Uiso 1.00 calc .
H(54) H 0.0956 0.0094 0.0425 0.0332 Uiso 1.00 calc .
H(55) H 0.1827 0.2552 0.6748 0.2639 Uiso 1.00 calc .
H(56) H 0.2032 0.2497 0.6170 0.2639 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
Pt Pt -1.703 8.390
;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)
;
B B 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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)
;
Cl Cl 0.148 0.159
;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_publ_flag
P(1) Pt(1) P(2) 96.61(4) yes
P(1) Pt(1) P(3) 167.25(4) yes
P(1) Pt(1) C(1) 83.3(1) yes
P(2) Pt(1) P(3) 95.46(4) yes
P(2) Pt(1) C(1) 170.6(1) yes
P(3) Pt(1) C(1) 85.5(1) yes
Pt(1) P(1) C(7) 113.1(1) yes
Pt(1) P(1) C(13) 110.4(2) yes
Pt(1) P(1) C(19) 122.4(1) yes
C(7) P(1) C(13) 106.6(2) yes
C(7) P(1) C(19) 102.7(2) yes
C(13) P(1) C(19) 100.0(2) yes
Pt(1) P(2) C(25) 117.9(1) yes
Pt(1) P(2) C(31) 109.3(1) yes
Pt(1) P(2) C(37) 120.1(1) yes
C(25) P(2) C(31) 107.7(2) yes
C(25) P(2) C(37) 99.9(2) yes
C(31) P(2) C(37) 100.0(2) yes
Pt(1) P(3) C(43) 111.8(1) yes
Pt(1) P(3) C(49) 119.3(1) yes
Pt(1) P(3) C(55) 114.0(1) yes
C(43) P(3) C(49) 102.9(2) yes
C(43) P(3) C(55) 108.7(2) yes
C(49) P(3) C(55) 98.8(2) yes
F(4) F(3) B(1) 55(1) yes
F(3) F(4) F(5) 141(1) yes
F(3) F(4) B(1) 89(1) yes
F(5) F(4) B(1) 56.1(8) yes
F(4) F(5) F(6) 126(1) yes
F(4) F(5) B(1) 53.2(8) yes
F(6) F(5) B(1) 78(1) yes
F(5) F(6) B(1) 61(1) yes
Pt(1) C(1) C(2) 126.1(4) yes
Pt(1) C(1) C(6) 112.2(3) yes
C(2) C(1) C(6) 121.7(4) yes
C(1) C(2) C(3) 122.8(5) yes
C(2) C(3) C(4) 113.2(5) yes
C(3) C(4) C(5) 113.4(6) yes
C(4) C(5) C(6) 111.0(5) yes
C(1) C(6) C(5) 114.6(5) yes
P(1) C(7) C(8) 118.7(3) yes
P(1) C(7) C(12) 122.9(3) yes
C(8) C(7) C(12) 118.5(4) yes
C(7) C(8) C(9) 121.3(4) yes
C(8) C(9) C(10) 118.9(5) yes
C(9) C(10) C(11) 120.8(5) yes
C(10) C(11) C(12) 120.1(4) yes
C(7) C(12) C(11) 120.3(4) yes
P(1) C(13) C(14) 121.4(3) yes
P(1) C(13) C(18) 119.7(4) yes
C(14) C(13) C(18) 118.8(4) yes
C(13) C(14) C(15) 120.5(5) yes
C(14) C(15) C(16) 120.3(5) yes
C(15) C(16) C(17) 120.6(5) yes
C(16) C(17) C(18) 120.3(5) yes
C(13) C(18) C(17) 119.4(5) yes
P(1) C(19) C(20) 123.5(3) yes
P(1) C(19) C(24) 118.6(4) yes
C(20) C(19) C(24) 117.9(4) yes
C(19) C(20) C(21) 121.0(5) yes
C(20) C(21) C(22) 121.4(5) yes
C(21) C(22) C(23) 118.5(5) yes
C(22) C(23) C(24) 121.3(5) yes
C(19) C(24) C(23) 119.9(5) yes
P(2) C(25) C(26) 119.4(3) yes
P(2) C(25) C(30) 121.4(3) yes
C(26) C(25) C(30) 119.0(4) yes
C(25) C(26) C(27) 120.6(4) yes
C(26) C(27) C(28) 119.7(5) yes
C(27) C(28) C(29) 120.7(4) yes
C(28) C(29) C(30) 119.9(5) yes
C(25) C(30) C(29) 120.0(4) yes
P(2) C(31) C(32) 123.9(3) yes
P(2) C(31) C(36) 117.0(3) yes
C(32) C(31) C(36) 118.7(4) yes
C(31) C(32) C(33) 119.8(5) yes
C(32) C(33) C(34) 121.0(5) yes
C(33) C(34) C(35) 120.6(5) yes
C(34) C(35) C(36) 120.1(5) yes
C(31) C(36) C(35) 119.8(4) yes
P(2) C(37) C(38) 121.7(3) yes
P(2) C(37) C(42) 119.6(3) yes
C(38) C(37) C(42) 118.6(4) yes
C(37) C(38) C(39) 119.8(4) yes
C(38) C(39) C(40) 121.1(4) yes
C(39) C(40) C(41) 119.7(4) yes
C(40) C(41) C(42) 120.2(4) yes
C(37) C(42) C(41) 120.6(4) yes
P(3) C(43) C(44) 116.8(3) yes
P(3) C(43) C(48) 124.5(3) yes
C(44) C(43) C(48) 118.6(4) yes
C(43) C(44) C(45) 120.6(4) yes
C(44) C(45) C(46) 120.2(5) yes
C(45) C(46) C(47) 119.9(4) yes
C(46) C(47) C(48) 120.7(5) yes
C(43) C(48) C(47) 120.0(4) yes
P(3) C(49) C(50) 122.5(3) yes
P(3) C(49) C(54) 118.4(3) yes
C(50) C(49) C(54) 119.1(4) yes
C(49) C(50) C(51) 119.9(4) yes
C(50) C(51) C(52) 121.0(5) yes
C(51) C(52) C(53) 119.5(5) yes
C(52) C(53) C(54) 120.6(4) yes
C(49) C(54) C(53) 120.0(4) yes
P(3) C(55) C(56) 121.2(3) yes
P(3) C(55) C(60) 119.6(3) yes
C(56) C(55) C(60) 119.1(4) yes
C(55) C(56) C(57) 119.8(4) yes
C(56) C(57) C(58) 121.3(4) yes
C(57) C(58) C(59) 118.8(4) yes
C(58) C(59) C(60) 120.4(4) yes
C(55) C(60) C(59) 120.2(4) yes
Cl(2) C(62) Cl(4) 108(1) yes
F(1) B(1) F(2) 107.6(5) yes
F(1) B(1) F(3) 100.7(7) yes
F(1) B(1) F(4) 112.7(7) yes
F(1) B(1) F(5) 127(1) yes
F(1) B(1) F(6) 98.9(6) yes
F(2) B(1) F(3) 98.1(7) yes
F(2) B(1) F(4) 121.4(9) yes
F(2) B(1) F(5) 113.4(9) yes
F(2) B(1) F(6) 106.0(6) yes
F(3) B(1) F(4) 35.0(8) yes
F(3) B(1) F(5) 103(1) yes
F(3) B(1) F(6) 142.4(9) yes
F(4) B(1) F(5) 70.7(10) yes
F(4) B(1) F(6) 107.6(8) yes
F(5) B(1) F(6) 40.1(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pt(1) P(1) 2.353(1) yes
Pt(1) P(2) 2.374(1) yes
Pt(1) P(3) 2.333(1) yes
Pt(1) C(1) 2.090(4) yes
Cl(2) C(62) 1.78(2) yes
Cl(4) C(62) 1.68(1) yes
P(1) C(7) 1.832(4) yes
P(1) C(13) 1.823(4) yes
P(1) C(19) 1.846(5) yes
P(2) C(25) 1.837(4) yes
P(2) C(31) 1.829(4) yes
P(2) C(37) 1.842(4) yes
P(3) C(43) 1.824(4) yes
P(3) C(49) 1.830(4) yes
P(3) C(55) 1.839(4) yes
F(1) B(1) 1.378(9) yes
F(2) B(1) 1.379(7) yes
F(3) F(4) 0.89(2) yes
F(3) B(1) 1.55(1) yes
F(4) F(5) 1.50(2) yes
F(4) B(1) 1.27(1) yes
F(5) F(6) 0.97(2) yes
F(5) B(1) 1.32(2) yes
F(6) B(1) 1.47(1) yes
C(1) C(2) 1.324(7) yes
C(1) C(6) 1.501(7) yes
C(2) C(3) 1.528(8) yes
C(3) C(4) 1.495(10) yes
C(4) C(5) 1.484(9) yes
C(5) C(6) 1.526(7) yes
C(7) C(8) 1.392(6) yes
C(7) C(12) 1.390(6) yes
C(8) C(9) 1.387(7) yes
C(9) C(10) 1.383(7) yes
C(10) C(11) 1.371(7) yes
C(11) C(12) 1.391(6) yes
C(13) C(14) 1.388(7) yes
C(13) C(18) 1.421(6) yes
C(14) C(15) 1.395(7) yes
C(15) C(16) 1.363(8) yes
C(16) C(17) 1.387(8) yes
C(17) C(18) 1.389(7) yes
C(19) C(20) 1.404(6) yes
C(19) C(24) 1.401(6) yes
C(20) C(21) 1.375(7) yes
C(21) C(22) 1.376(8) yes
C(22) C(23) 1.387(8) yes
C(23) C(24) 1.395(7) yes
C(25) C(26) 1.389(6) yes
C(25) C(30) 1.403(6) yes
C(26) C(27) 1.398(6) yes
C(27) C(28) 1.377(8) yes
C(28) C(29) 1.382(8) yes
C(29) C(30) 1.397(6) yes
C(31) C(32) 1.398(6) yes
C(31) C(36) 1.396(6) yes
C(32) C(33) 1.379(7) yes
C(33) C(34) 1.355(8) yes
C(34) C(35) 1.366(8) yes
C(35) C(36) 1.392(6) yes
C(37) C(38) 1.407(5) yes
C(37) C(42) 1.387(6) yes
C(38) C(39) 1.395(6) yes
C(39) C(40) 1.357(7) yes
C(40) C(41) 1.395(7) yes
C(41) C(42) 1.386(6) yes
C(43) C(44) 1.399(6) yes
C(43) C(48) 1.394(6) yes
C(44) C(45) 1.390(6) yes
C(45) C(46) 1.370(8) yes
C(46) C(47) 1.385(8) yes
C(47) C(48) 1.389(6) yes
C(49) C(50) 1.398(6) yes
C(49) C(54) 1.401(6) yes
C(50) C(51) 1.406(7) yes
C(51) C(52) 1.366(7) yes
C(52) C(53) 1.397(7) yes
C(53) C(54) 1.394(7) yes
C(55) C(56) 1.399(6) yes
C(55) C(60) 1.394(6) yes
C(56) C(57) 1.375(7) yes
C(57) C(58) 1.391(7) yes
C(58) C(59) 1.388(7) yes
C(59) C(60) 1.390(6) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
F(1) C(59) 2.987(6) 1_565
F(1) C(60) 3.078(6) 1_565
F(1) C(15) 3.236(7) 1_565
F(1) C(14) 3.349(6) 1_565
F(1) C(27) 3.403(7) 1_565
F(1) C(26) 3.407(6) 1_565
F(2) C(9) 3.128(7) .
F(2) C(8) 3.238(7) .
F(2) C(51) 3.330(6) 4_564
F(2) C(52) 3.345(6) 4_564
F(2) C(35) 3.395(7) .
F(2) C(27) 3.482(7) 1_565
F(3) C(40) 3.17(1) 3_565
F(3) C(59) 3.19(1) 1_565
F(3) C(35) 3.31(2) .
F(3) C(45) 3.43(2) .
F(3) C(36) 3.53(1) .
F(4) C(45) 3.16(1) .
F(4) C(59) 3.33(1) 1_565
F(4) C(44) 3.34(1) .
F(5) C(6) 3.11(2) .
F(5) C(8) 3.48(2) .
F(5) C(9) 3.53(2) .
F(5) C(5) 3.58(2) .
F(6) C(62) 3.08(2) 4_564
F(6) C(9) 3.23(1) .
F(6) C(6) 3.53(1) .
F(6) C(8) 3.568(10) .
C(10) C(16) 3.573(7) 7_555
C(28) C(56) 3.590(7) 4_554
C(29) C(41) 3.421(7) 3_555
C(29) C(57) 3.484(7) 4_554
C(33) C(46) 3.536(7) 4_564
C(39) C(45) 3.516(6) 3_565
C(39) C(46) 3.540(7) 3_565
C(40) C(59) 3.532(7) 3_555
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
Pt(1) P(1) C(7) C(8) -61.7(4) yes
Pt(1) P(1) C(7) C(12) 119.0(4) yes
Pt(1) P(1) C(13) C(14) 3.0(4) yes
Pt(1) P(1) C(13) C(18) 179.3(3) yes
Pt(1) P(1) C(19) C(20) 102.5(4) yes
Pt(1) P(1) C(19) C(24) -79.7(4) yes
Pt(1) P(2) C(25) C(26) -1.6(4) yes
Pt(1) P(2) C(25) C(30) 173.7(3) yes
Pt(1) P(2) C(31) C(32) 145.3(3) yes
Pt(1) P(2) C(31) C(36) -42.6(3) yes
Pt(1) P(2) C(37) C(38) 95.9(3) yes
Pt(1) P(2) C(37) C(42) -87.1(4) yes
Pt(1) P(3) C(43) C(44) -41.4(4) yes
Pt(1) P(3) C(43) C(48) 140.5(3) yes
Pt(1) P(3) C(49) C(50) 111.0(4) yes
Pt(1) P(3) C(49) C(54) -71.1(4) yes
Pt(1) P(3) C(55) C(56) -179.1(3) yes
Pt(1) P(3) C(55) C(60) 4.8(4) yes
Pt(1) C(1) C(2) C(3) -175.1(4) yes
Pt(1) C(1) C(6) C(5) -168.8(4) yes
P(1) Pt(1) P(2) C(25) 69.6(2) yes
P(1) Pt(1) P(2) C(31) -53.7(1) yes
P(1) Pt(1) P(2) C(37) -168.3(1) yes
P(1) Pt(1) P(3) C(43) 139.7(2) yes
P(1) Pt(1) P(3) C(49) 19.7(2) yes
P(1) Pt(1) P(3) C(55) -96.6(2) yes
P(1) Pt(1) C(1) C(2) -78.3(4) yes
P(1) Pt(1) C(1) C(6) 103.2(3) yes
P(1) C(7) C(8) C(9) -176.1(4) yes
P(1) C(7) C(12) C(11) 176.7(4) yes
P(1) C(13) C(14) C(15) 176.7(4) yes
P(1) C(13) C(18) C(17) -177.7(4) yes
P(1) C(19) C(20) C(21) 179.3(4) yes
P(1) C(19) C(24) C(23) -178.3(4) yes
P(2) Pt(1) P(1) C(7) 133.3(2) yes
P(2) Pt(1) P(1) C(13) -107.4(2) yes
P(2) Pt(1) P(1) C(19) 9.7(2) yes
P(2) Pt(1) P(3) C(43) -59.2(1) yes
P(2) Pt(1) P(3) C(49) -179.3(2) yes
P(2) Pt(1) P(3) C(55) 64.5(1) yes
P(2) Pt(1) C(1) C(2) -168.3(5) yes
P(2) Pt(1) C(1) C(6) 13.2(10) yes
P(2) C(25) C(26) C(27) 176.4(3) yes
P(2) C(25) C(30) C(29) -176.8(3) yes
P(2) C(31) C(32) C(33) 170.8(4) yes
P(2) C(31) C(36) C(35) -171.2(3) yes
P(2) C(37) C(38) C(39) 179.2(3) yes
P(2) C(37) C(42) C(41) -178.4(4) yes
P(3) Pt(1) P(1) C(7) -65.7(2) yes
P(3) Pt(1) P(1) C(13) 53.6(2) yes
P(3) Pt(1) P(1) C(19) 170.7(2) yes
P(3) Pt(1) P(2) C(25) -106.3(1) yes
P(3) Pt(1) P(2) C(31) 130.4(1) yes
P(3) Pt(1) P(2) C(37) 15.8(2) yes
P(3) Pt(1) C(1) C(2) 95.7(4) yes
P(3) Pt(1) C(1) C(6) -82.9(3) yes
P(3) C(43) C(44) C(45) -176.0(3) yes
P(3) C(43) C(48) C(47) 176.8(3) yes
P(3) C(49) C(50) C(51) 176.8(4) yes
P(3) C(49) C(54) C(53) -176.9(4) yes
P(3) C(55) C(56) C(57) 178.0(4) yes
P(3) C(55) C(60) C(59) -179.8(4) yes
F(1) B(1) F(3) F(4) -114(1) yes
F(1) B(1) F(4) F(3) 75(1) yes
F(1) B(1) F(4) F(5) -123(1) yes
F(1) B(1) F(5) F(4) 104(1) yes
F(1) B(1) F(5) F(6) -51(1) yes
F(1) B(1) F(6) F(5) 141(1) yes
F(2) B(1) F(3) F(4) 135(1) yes
F(2) B(1) F(4) F(3) -54(1) yes
F(2) B(1) F(4) F(5) 106(1) yes
F(2) B(1) F(5) F(4) -116.8(10) yes
F(2) B(1) F(5) F(6) 87(1) yes
F(2) B(1) F(6) F(5) -107(1) yes
F(3) F(4) F(5) F(6) 62(3) yes
F(3) F(4) F(5) B(1) 32(2) yes
F(3) F(4) B(1) F(5) -160(1) yes
F(3) F(4) B(1) F(6) -176(1) yes
F(3) B(1) F(4) F(5) 160(1) yes
F(3) B(1) F(5) F(4) -11(1) yes
F(3) B(1) F(5) F(6) -167(1) yes
F(3) B(1) F(6) F(5) 20(2) yes
F(4) F(3) B(1) F(5) 19(1) yes
F(4) F(3) B(1) F(6) 5(2) yes
F(4) F(5) F(6) B(1) -23(1) yes
F(4) F(5) B(1) F(6) 155(1) yes
F(4) B(1) F(5) F(6) -155(1) yes
F(4) B(1) F(6) F(5) 23(1) yes
F(5) F(4) F(3) B(1) -26(2) yes
F(5) F(4) B(1) F(6) -15(1) yes
F(6) F(5) F(4) B(1) 29(1) yes
C(1) Pt(1) P(1) C(7) -37.2(2) yes
C(1) Pt(1) P(1) C(13) 82.1(2) yes
C(1) Pt(1) P(1) C(19) -160.8(2) yes
C(1) Pt(1) P(2) C(25) 158.5(8) yes
C(1) Pt(1) P(2) C(31) 35.2(8) yes
C(1) Pt(1) P(2) C(37) -79.4(8) yes
C(1) Pt(1) P(3) C(43) 111.4(2) yes
C(1) Pt(1) P(3) C(49) -8.7(2) yes
C(1) Pt(1) P(3) C(55) -124.9(2) yes
C(1) C(2) C(3) C(4) 10.6(9) yes
C(1) C(6) C(5) C(4) -41.8(7) yes
C(2) C(1) C(6) C(5) 12.6(7) yes
C(2) C(3) C(4) C(5) -41.0(8) yes
C(3) C(2) C(1) C(6) 3.3(8) yes
C(3) C(4) C(5) C(6) 56.6(7) yes
C(7) P(1) C(13) C(14) 126.2(4) yes
C(7) P(1) C(13) C(18) -57.6(4) yes
C(7) P(1) C(19) C(20) -25.8(4) yes
C(7) P(1) C(19) C(24) 152.1(4) yes
C(7) C(8) C(9) C(10) -1.0(8) yes
C(7) C(12) C(11) C(10) -0.3(8) yes
C(8) C(7) P(1) C(13) 176.8(4) yes
C(8) C(7) P(1) C(19) 72.2(4) yes
C(8) C(7) C(12) C(11) -2.6(7) yes
C(8) C(9) C(10) C(11) -2.0(9) yes
C(9) C(8) C(7) C(12) 3.3(7) yes
C(9) C(10) C(11) C(12) 2.6(9) yes
C(12) C(7) P(1) C(13) -2.5(5) yes
C(12) C(7) P(1) C(19) -107.1(4) yes
C(13) P(1) C(19) C(20) -135.4(4) yes
C(13) P(1) C(19) C(24) 42.4(4) yes
C(13) C(14) C(15) C(16) 0.5(8) yes
C(13) C(18) C(17) C(16) 1.5(8) yes
C(14) C(13) P(1) C(19) -127.3(4) yes
C(14) C(13) C(18) C(17) -1.4(7) yes
C(14) C(15) C(16) C(17) -0.5(8) yes
C(15) C(14) C(13) C(18) 0.4(7) yes
C(15) C(16) C(17) C(18) -0.6(8) yes
C(18) C(13) P(1) C(19) 49.0(4) yes
C(19) C(20) C(21) C(22) -1.6(9) yes
C(19) C(24) C(23) C(22) -0.8(8) yes
C(20) C(19) C(24) C(23) -0.3(7) yes
C(20) C(21) C(22) C(23) 0.4(9) yes
C(21) C(20) C(19) C(24) 1.5(7) yes
C(21) C(22) C(23) C(24) 0.8(9) yes
C(25) P(2) C(31) C(32) 16.1(4) yes
C(25) P(2) C(31) C(36) -171.7(3) yes
C(25) P(2) C(37) C(38) -133.6(4) yes
C(25) P(2) C(37) C(42) 43.5(4) yes
C(25) C(26) C(27) C(28) 0.3(7) yes
C(25) C(30) C(29) C(28) 0.6(7) yes
C(26) C(25) P(2) C(31) 122.5(3) yes
C(26) C(25) P(2) C(37) -133.5(3) yes
C(26) C(25) C(30) C(29) -1.4(6) yes
C(26) C(27) C(28) C(29) -1.1(7) yes
C(27) C(26) C(25) C(30) 0.9(6) yes
C(27) C(28) C(29) C(30) 0.7(7) yes
C(30) C(25) P(2) C(31) -62.2(4) yes
C(30) C(25) P(2) C(37) 41.8(4) yes
C(31) P(2) C(37) C(38) -23.5(4) yes
C(31) P(2) C(37) C(42) 153.6(3) yes
C(31) C(32) C(33) C(34) 0.3(8) yes
C(31) C(36) C(35) C(34) -0.7(7) yes
C(32) C(31) P(2) C(37) -87.8(4) yes
C(32) C(31) C(36) C(35) 1.4(6) yes
C(32) C(33) C(34) C(35) 0.5(9) yes
C(33) C(32) C(31) C(36) -1.2(7) yes
C(33) C(34) C(35) C(36) -0.3(8) yes
C(36) C(31) P(2) C(37) 84.4(3) yes
C(37) C(38) C(39) C(40) -3.0(7) yes
C(37) C(42) C(41) C(40) 1.2(7) yes
C(38) C(37) C(42) C(41) -1.3(6) yes
C(38) C(39) C(40) C(41) 2.8(7) yes
C(39) C(38) C(37) C(42) 2.1(6) yes
C(39) C(40) C(41) C(42) -1.9(8) yes
C(43) P(3) C(49) C(50) -13.4(4) yes
C(43) P(3) C(49) C(54) 164.4(4) yes
C(43) P(3) C(55) C(56) -53.7(4) yes
C(43) P(3) C(55) C(60) 130.2(4) yes
C(43) C(44) C(45) C(46) -2.0(7) yes
C(43) C(48) C(47) C(46) 0.1(7) yes
C(44) C(43) P(3) C(49) 87.9(3) yes
C(44) C(43) P(3) C(55) -168.1(3) yes
C(44) C(43) C(48) C(47) -1.3(6) yes
C(44) C(45) C(46) C(47) 0.7(7) yes
C(45) C(44) C(43) C(48) 2.2(6) yes
C(45) C(46) C(47) C(48) 0.2(7) yes
C(48) C(43) P(3) C(49) -90.3(4) yes
C(48) C(43) P(3) C(55) 13.8(4) yes
C(49) P(3) C(55) C(56) 53.2(4) yes
C(49) P(3) C(55) C(60) -122.9(4) yes
C(49) C(50) C(51) C(52) 0.3(8) yes
C(49) C(54) C(53) C(52) -0.2(9) yes
C(50) C(49) P(3) C(55) -125.0(4) yes
C(50) C(49) C(54) C(53) 1.1(7) yes
C(50) C(51) C(52) C(53) 0.6(9) yes
C(51) C(50) C(49) C(54) -1.1(7) yes
C(51) C(52) C(53) C(54) -0.7(9) yes
C(54) C(49) P(3) C(55) 52.9(4) yes
C(55) C(56) C(57) C(58) 2.8(8) yes
C(55) C(60) C(59) C(58) 1.0(7) yes
C(56) C(55) C(60) C(59) 4.0(7) yes
C(56) C(57) C(58) C(59) 2.1(8) yes
C(57) C(56) C(55) C(60) -5.8(7) yes
C(57) C(58) C(59) C(60) -4.0(8) yes
C(57) C(58) C(59) C(60) -4.0(8) yes
