#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:43:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179761 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005746.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_7005746
loop_
_publ_author_name
'Jesús R. Berenguer'
'María Bernechea'
'Elena Lalinde'
_publ_section_title
;
 C?H and P?C(Ph) activation competitive processes caused by interaction
 with the solvate [cis-Pt(C6F5)2(thf)2]
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              2384
_journal_paper_doi               10.1039/b705041k
_journal_year                    2007
_chemical_formula_sum            'C62 H43 F12 P2 Pt2'
_chemical_formula_weight         1468.08
_chemical_name_common            mbn367
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-01-18T16:15:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                106.2820(10)
_cell_angle_beta                 108.8430(10)
_cell_angle_gamma                105.0710(10)
_cell_formula_units_Z            2
_cell_length_a                   13.8100(2)
_cell_length_b                   14.2210(2)
_cell_length_c                   16.1920(3)
_cell_measurement_reflns_used    35423
_cell_measurement_temperature    123.0(10)
_cell_volume                     2665.09(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123.0(10)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.0140024
_diffrn_orient_matrix_UB_12      0.0756277
_diffrn_orient_matrix_UB_13      0.0091564
_diffrn_orient_matrix_UB_21      0.0566786
_diffrn_orient_matrix_UB_22      0.0241276
_diffrn_orient_matrix_UB_23      0.066563
_diffrn_orient_matrix_UB_31      0.0589089
_diffrn_orient_matrix_UB_32      0.0019523
_diffrn_orient_matrix_UB_33      -0.0234297
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41335
_diffrn_reflns_theta_full        27.1
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_T_max  0.59
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.368
_refine_diff_density_min         -2.027
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         11737
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0369P)²+2.8103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.073
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                9473
_reflns_number_total             11737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705041k.txt
_cod_data_source_block           complex_4.2C6H5F
_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 
;
_cod_original_cell_volume        2665.09(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005746
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.128959(13) 0.164841(13) -0.212351(12) 0.01767(5) Uani 1 1 d . . .
Pt2 Pt 0.316100(14) 0.190416(13) -0.249372(12) 0.01931(6) Uani 1 1 d . A .
P1 P 0.02562(10) 0.25132(9) -0.16796(8) 0.0187(2) Uani 1 1 d . A .
P2 P 0.04144(9) -0.00737(9) -0.22848(8) 0.0171(2) Uani 1 1 d . A .
F2 F 0.5689(2) 0.3331(3) -0.0950(2) 0.0469(9) Uani 1 1 d . . .
F3 F 0.7549(2) 0.3998(3) -0.1159(3) 0.0548(10) Uani 1 1 d . A .
F4 F 0.7482(3) 0.3654(3) -0.2930(3) 0.0518(9) Uani 1 1 d . . .
F5 F 0.5502(3) 0.2574(3) -0.4490(2) 0.0559(10) Uani 1 1 d . A .
F6 F 0.3623(2) 0.1845(2) -0.4306(2) 0.0386(7) Uani 1 1 d . . .
F8 F 0.4754(2) 0.1035(2) -0.13002(19) 0.0323(7) Uani 1 1 d . . .
F9 F 0.5127(2) -0.0745(3) -0.1771(2) 0.0412(8) Uani 1 1 d . A .
F10 F 0.4088(3) -0.2205(2) -0.3613(2) 0.0420(8) Uani 1 1 d . . .
F11 F 0.2556(2) -0.1905(2) -0.49498(19) 0.0349(7) Uani 1 1 d . A .
F12 F 0.2120(2) -0.0141(2) -0.44841(18) 0.0297(6) Uani 1 1 d . . .
C1 C 0.4570(4) 0.2556(4) -0.2621(3) 0.0250(11) Uani 1 1 d . . .
C2 C 0.5592(4) 0.3123(4) -0.1853(4) 0.0299(11) Uani 1 1 d . A .
C3 C 0.6568(4) 0.3497(4) -0.1944(4) 0.0328(12) Uani 1 1 d . . .
C4 C 0.6537(4) 0.3312(4) -0.2828(4) 0.0353(13) Uani 1 1 d . A .
C5 C 0.5540(5) 0.2767(4) -0.3612(4) 0.0363(13) Uani 1 1 d . . .
C6 C 0.4587(4) 0.2408(4) -0.3499(4) 0.0274(11) Uani 1 1 d . A .
C7 C 0.3423(4) 0.0531(4) -0.2869(3) 0.0216(10) Uani 1 1 d . . .
C8 C 0.4175(4) 0.0320(4) -0.2221(3) 0.0250(11) Uani 1 1 d . A .
C9 C 0.4395(4) -0.0588(4) -0.2446(3) 0.0276(11) Uani 1 1 d . . .
C10 C 0.3860(4) -0.1329(4) -0.3366(4) 0.0290(11) Uani 1 1 d . A .
C11 C 0.3101(4) -0.1161(4) -0.4046(3) 0.0238(10) Uani 1 1 d . . .
C12 C 0.2897(4) -0.0251(4) -0.3784(3) 0.0231(10) Uani 1 1 d . A .
C13 C 0.2207(7) 0.2905(7) -0.2300(7) 0.0254(11) Uani 0.6 1 d P A 1
H13 H 0.1836 0.3066 -0.2838 0.03 Uiso 0.6 1 calc PR A 1
C14 C 0.3307(6) 0.3554(6) -0.1698(6) 0.0254(11) Uani 0.6 1 d P A 1
H14A H 0.3679 0.3435 -0.1171 0.03 Uiso 0.6 1 calc PR A 1
H14B H 0.3672 0.411 -0.1821 0.03 Uiso 0.6 1 calc PR A 1
C13B C 0.2549(11) 0.3015(11) -0.1851(10) 0.0254(11) Uani 0.4 1 d P A 2
H13B H 0.3014 0.3494 -0.1181 0.03 Uiso 0.4 1 calc PR A 2
C14B C 0.2775(9) 0.3324(9) -0.2489(9) 0.0254(11) Uani 0.4 1 d P A 2
H14C H 0.2344 0.2908 -0.3135 0.03 Uiso 0.4 1 calc PR A 2
H14D H 0.3364 0.3957 -0.2293 0.03 Uiso 0.4 1 calc PR A 2
C15 C 0.0619(4) 0.2992(4) -0.0417(3) 0.0210(10) Uani 1 1 d . . .
C16 C 0.0250(4) 0.3745(3) -0.0002(3) 0.0229(10) Uani 1 1 d . A .
H16 H -0.0194 0.3993 -0.0379 0.027 Uiso 1 1 calc R . .
C17 C 0.0540(4) 0.4122(4) 0.0964(3) 0.0245(10) Uani 1 1 d . . .
H17 H 0.0298 0.4628 0.1235 0.029 Uiso 1 1 calc R A .
C18 C 0.1188(4) 0.3750(4) 0.1529(4) 0.0314(12) Uani 1 1 d . A .
H18 H 0.1374 0.4001 0.2178 0.038 Uiso 1 1 calc R . .
C19 C 0.1559(4) 0.3007(4) 0.1133(3) 0.0292(11) Uani 1 1 d . . .
H19 H 0.2003 0.2762 0.1514 0.035 Uiso 1 1 calc R A .
C20 C 0.1266(4) 0.2627(4) 0.0161(3) 0.0229(10) Uani 1 1 d . A .
H20 H 0.1508 0.2119 -0.0105 0.028 Uiso 1 1 calc R . .
C21 C 0.0500(4) 0.3731(4) -0.1903(3) 0.0231(10) Uani 1 1 d . . .
C22 C -0.0195(4) 0.3758(4) -0.2739(3) 0.0261(11) Uani 1 1 d . A .
H22 H -0.0857 0.3184 -0.3159 0.031 Uiso 1 1 calc R . .
C23 C 0.0121(5) 0.4658(4) -0.2934(4) 0.0355(13) Uani 1 1 d . . .
H23 H -0.0329 0.4679 -0.3492 0.043 Uiso 1 1 calc R A .
C24 C 0.1091(5) 0.5512(4) -0.2306(4) 0.0369(13) Uani 1 1 d . A .
H24 H 0.1295 0.6105 -0.2445 0.044 Uiso 1 1 calc R . .
C25 C 0.1769(4) 0.5500(4) -0.1468(4) 0.0332(12) Uani 1 1 d . . .
H25 H 0.2417 0.6088 -0.1041 0.04 Uiso 1 1 calc R A .
C26 C 0.1481(4) 0.4616(4) -0.1267(4) 0.0276(11) Uani 1 1 d . A .
H26 H 0.1939 0.4606 -0.0707 0.033 Uiso 1 1 calc R . .
C27 C -0.1238(4) 0.1775(3) -0.2278(3) 0.0203(10) Uani 1 1 d . . .
C28 C -0.1904(4) 0.1723(4) -0.1793(4) 0.0263(11) Uani 1 1 d . A .
H28 H -0.1588 0.208 -0.1135 0.032 Uiso 1 1 calc R . .
C29 C -0.3041(4) 0.1141(4) -0.2287(4) 0.0338(12) Uani 1 1 d . . .
H29 H -0.3479 0.111 -0.1955 0.041 Uiso 1 1 calc R A .
C30 C -0.3525(4) 0.0611(4) -0.3258(4) 0.0315(12) Uani 1 1 d . A .
H30 H -0.4288 0.0234 -0.3583 0.038 Uiso 1 1 calc R . .
C31 C -0.2871(4) 0.0640(4) -0.3754(4) 0.0313(12) Uani 1 1 d . . .
H31 H -0.3194 0.0276 -0.4412 0.038 Uiso 1 1 calc R A .
C32 C -0.1737(4) 0.1212(4) -0.3266(3) 0.0267(11) Uani 1 1 d . A .
H32 H -0.1301 0.1222 -0.3599 0.032 Uiso 1 1 calc R . .
C33 C -0.0870(4) -0.0529(3) -0.2160(3) 0.0203(10) Uani 1 1 d . . .
C34 C -0.0830(4) -0.0145(4) -0.1247(3) 0.0231(10) Uani 1 1 d . A .
H34 H -0.0167 0.0345 -0.0735 0.028 Uiso 1 1 calc R . .
C35 C -0.1769(4) -0.0490(4) -0.1106(4) 0.0284(11) Uani 1 1 d . . .
H35 H -0.1732 -0.0235 -0.0496 0.034 Uiso 1 1 calc R A .
C36 C -0.2763(4) -0.1209(4) -0.1857(4) 0.0310(12) Uani 1 1 d . A .
H36 H -0.3391 -0.144 -0.1754 0.037 Uiso 1 1 calc R . .
C37 C -0.2819(4) -0.1579(5) -0.2753(4) 0.0396(14) Uani 1 1 d . . .
H37 H -0.3492 -0.2056 -0.3261 0.048 Uiso 1 1 calc R A .
C38 C -0.1877(4) -0.1251(4) -0.2918(3) 0.0328(12) Uani 1 1 d . A .
H38 H -0.1922 -0.1513 -0.3529 0.039 Uiso 1 1 calc R . .
C39 C 0.0131(4) -0.0962(3) -0.3476(3) 0.0189(9) Uani 1 1 d . . .
C40 C -0.0469(4) -0.0783(4) -0.4251(3) 0.0231(10) Uani 1 1 d . A .
H40 H -0.0759 -0.0261 -0.4155 0.028 Uiso 1 1 calc R . .
C41 C -0.0638(4) -0.1373(4) -0.5158(3) 0.0304(11) Uani 1 1 d . . .
H41 H -0.1049 -0.1259 -0.5675 0.036 Uiso 1 1 calc R A .
C42 C -0.0188(4) -0.2139(4) -0.5291(4) 0.0326(12) Uani 1 1 d . A .
H42 H -0.0282 -0.2525 -0.5899 0.039 Uiso 1 1 calc R . .
C43 C 0.0395(4) -0.2334(4) -0.4536(4) 0.0315(12) Uani 1 1 d . . .
H43 H 0.068 -0.286 -0.4634 0.038 Uiso 1 1 calc R A .
C44 C 0.0555(4) -0.1742(4) -0.3628(3) 0.0256(11) Uani 1 1 d . A .
H44 H 0.0951 -0.1871 -0.3116 0.031 Uiso 1 1 calc R . .
C45 C 0.1330(4) -0.0473(4) -0.1483(3) 0.0195(9) Uani 1 1 d . . .
C46 C 0.0906(4) -0.1417(4) -0.1382(3) 0.0242(10) Uani 1 1 d . A .
H46 H 0.0148 -0.1822 -0.1697 0.029 Uiso 1 1 calc R . .
C47 C 0.1610(4) -0.1758(4) -0.0812(3) 0.0285(11) Uani 1 1 d . . .
H47 H 0.1322 -0.2388 -0.0748 0.034 Uiso 1 1 calc R A .
C48 C 0.2742(4) -0.1154(4) -0.0340(3) 0.0309(12) Uani 1 1 d . A .
H48 H 0.3214 -0.1378 0.004 0.037 Uiso 1 1 calc R . .
C49 C 0.3169(4) -0.0216(4) -0.0437(3) 0.0312(12) Uani 1 1 d . . .
H49 H 0.3928 0.0187 -0.012 0.037 Uiso 1 1 calc R A .
C50 C 0.2472(4) 0.0128(4) -0.1002(3) 0.0238(10) Uani 1 1 d . A .
H50 H 0.2765 0.076 -0.1062 0.029 Uiso 1 1 calc R . .
C80A C 0.5322(6) 0.2871(7) 0.1061(7) 0.074(2) Uani 0.3 1 d PD B 1
C81A C 0.4583(6) 0.3153(7) 0.0548(5) 0.070(2) Uani 0.3 1 d P B 1
H81A H 0.4335 0.2905 -0.0109 0.084 Uiso 0.3 1 calc PR B 1
C82A C 0.4187(5) 0.3823(7) 0.1008(5) 0.069(2) Uani 0.3 1 d P B 1
H82A H 0.3677 0.4045 0.0665 0.083 Uiso 0.3 1 calc PR B 1
C83A C 0.4545(7) 0.4157(7) 0.1962(6) 0.072(2) Uani 0.3 1 d P B 1
H83A H 0.4271 0.4602 0.2272 0.087 Uiso 0.3 1 calc PR B 1
C84A C 0.5293(8) 0.3852(7) 0.2468(5) 0.085(3) Uani 0.3 1 d P B 1
H84A H 0.5515 0.4063 0.312 0.102 Uiso 0.3 1 calc PR B 1
C85A C 0.5729(6) 0.3222(8) 0.2008(8) 0.082(3) Uani 0.3 1 d P B 1
H85A H 0.6289 0.3047 0.2349 0.099 Uiso 0.3 1 calc PR B 1
F80A F 0.5898(12) 0.2345(11) 0.0928(11) 0.076(2) Uani 0.3 1 d PD B 1
C80B C 0.5322(6) 0.2871(7) 0.1061(7) 0.074(2) Uani 0.3 1 d P C 2
H80B H 0.5572 0.2404 0.0746 0.089 Uiso 0.3 1 calc PR C 2
C81B C 0.4583(6) 0.3153(7) 0.0548(5) 0.070(2) Uani 0.3 1 d P C 2
H81B H 0.4335 0.2905 -0.0109 0.084 Uiso 0.3 1 calc PR C 2
C82B C 0.4187(5) 0.3823(7) 0.1008(5) 0.069(2) Uani 0.3 1 d P C 2
H82B H 0.3677 0.4045 0.0665 0.083 Uiso 0.3 1 calc PR C 2
C83B C 0.4545(7) 0.4157(7) 0.1962(6) 0.072(2) Uani 0.3 1 d P C 2
H83B H 0.4271 0.4602 0.2272 0.087 Uiso 0.3 1 calc PR C 2
C84B C 0.5293(8) 0.3852(7) 0.2468(5) 0.085(3) Uani 0.3 1 d P C 2
H84B H 0.5515 0.4063 0.312 0.102 Uiso 0.3 1 calc PR C 2
C85B C 0.5729(6) 0.3222(8) 0.2008(8) 0.082(3) Uani 0.3 1 d PD C 2
F80B F 0.6608(11) 0.2876(11) 0.2307(11) 0.076(2) Uani 0.3 1 d PD C 2
C80C C 0.5322(6) 0.2871(7) 0.1061(7) 0.074(2) Uani 0.2 1 d P D 3
H80C H 0.5572 0.2404 0.0746 0.089 Uiso 0.2 1 calc PR D 3
C81C C 0.4583(6) 0.3153(7) 0.0548(5) 0.070(2) Uani 0.2 1 d P D 3
H81C H 0.4335 0.2905 -0.0109 0.084 Uiso 0.2 1 calc PR D 3
C82C C 0.4187(5) 0.3823(7) 0.1008(5) 0.069(2) Uani 0.2 1 d P D 3
H82C H 0.3677 0.4045 0.0665 0.083 Uiso 0.2 1 calc PR D 3
C83C C 0.4545(7) 0.4157(7) 0.1962(6) 0.072(2) Uani 0.2 1 d PD D 3
C84C C 0.5293(8) 0.3852(7) 0.2468(5) 0.085(3) Uani 0.2 1 d P D 3
H84C H 0.5515 0.4063 0.312 0.102 Uiso 0.2 1 calc PR D 3
C85C C 0.5729(6) 0.3222(8) 0.2008(8) 0.082(3) Uani 0.2 1 d P D 3
H85C H 0.6289 0.3047 0.2349 0.099 Uiso 0.2 1 calc PR D 3
F80C F 0.4177(17) 0.4687(16) 0.2486(15) 0.076(2) Uani 0.2 1 d PD D 3
C80D C 0.5322(6) 0.2871(7) 0.1061(7) 0.074(2) Uani 0.2 1 d P E 4
H80D H 0.5572 0.2404 0.0746 0.089 Uiso 0.2 1 calc PR E 4
C81D C 0.4583(6) 0.3153(7) 0.0548(5) 0.070(2) Uani 0.2 1 d PD E 4
H81D H 0.4335 0.2905 -0.0109 0.084 Uiso 0.2 1 calc PR E 4
C82D C 0.4187(5) 0.3823(7) 0.1008(5) 0.069(2) Uani 0.2 1 d PD E 4
C83D C 0.4545(7) 0.4157(7) 0.1962(6) 0.072(2) Uani 0.2 1 d PD E 4
H83D H 0.4271 0.4602 0.2272 0.087 Uiso 0.2 1 calc PR E 4
C84D C 0.5293(8) 0.3852(7) 0.2468(5) 0.085(3) Uani 0.2 1 d P E 4
H84D H 0.5515 0.4063 0.312 0.102 Uiso 0.2 1 calc PR E 4
C85D C 0.5729(6) 0.3222(8) 0.2008(8) 0.082(3) Uani 0.2 1 d P E 4
H85D H 0.6289 0.3047 0.2349 0.099 Uiso 0.2 1 calc PR E 4
F80D F 0.3631(16) 0.4327(15) 0.0594(15) 0.076(2) Uani 0.2 1 d PD E 4
C90 C 0.7808(6) 0.4770(6) 0.4748(6) 0.063(2) Uani 1 1 d . . .
C91 C 0.7843(6) 0.5569(6) 0.4420(6) 0.074(2) Uani 1 1 d . . .
H91 H 0.8238 0.5689 0.4066 0.088 Uiso 1 1 calc R . .
C92 C 0.7274(7) 0.6172(6) 0.4641(7) 0.090(3) Uani 1 1 d . . .
H92 H 0.7312 0.6733 0.4449 0.108 Uiso 1 1 calc R . .
C93 C 0.6662(8) 0.6010(8) 0.5117(8) 0.114(4) Uani 1 1 d . . .
H93 H 0.6261 0.6426 0.5228 0.137 Uiso 1 1 calc R . .
C94 C 0.6641(8) 0.5172(8) 0.5455(7) 0.103(3) Uani 1 1 d . . .
H94 H 0.6245 0.5056 0.581 0.124 Uiso 1 1 calc R . .
C95 C 0.7204(7) 0.4552(7) 0.5251(6) 0.074(2) Uani 1 1 d . . .
H95 H 0.7183 0.3994 0.5446 0.089 Uiso 1 1 calc R . .
F90 F 0.8351(4) 0.4161(4) 0.4526(4) 0.1017(17) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
C13 Pt1 C13B 18.8(4) . . ?
C13 Pt1 P1 93.0(2) . . ?
C13B Pt1 P1 94.3(3) . . ?
C13 Pt1 P2 161.3(2) . . ?
C13B Pt1 P2 159.2(4) . . ?
P1 Pt1 P2 103.72(4) . . ?
C13 Pt1 Pt2 51.3(2) . . ?
C13B Pt1 Pt2 49.9(3) . . ?
P1 Pt1 Pt2 143.68(3) . . ?
P2 Pt1 Pt2 112.58(3) . . ?
C1 Pt2 C7 84.84(18) . . ?
C1 Pt2 C13B 115.5(4) . . ?
C7 Pt2 C13B 157.3(4) . . ?
C1 Pt2 C13 116.6(3) . . ?
C7 Pt2 C13 156.9(3) . . ?
C13B Pt2 C13 17.7(4) . . ?
C1 Pt2 C14B 89.8(3) . . ?
C7 Pt2 C14B 164.6(4) . . ?
C13B Pt2 C14B 35.2(5) . . ?
C13 Pt2 C14B 27.2(4) . . ?
C1 Pt2 C14 89.2(2) . . ?
C7 Pt2 C14 163.6(2) . . ?
C13B Pt2 C14 26.7(4) . . ?
C13 Pt2 C14 36.1(3) . . ?
C14B Pt2 C14 29.7(4) . . ?
C1 Pt2 Pt1 162.60(13) . . ?
C7 Pt2 Pt1 112.48(13) . . ?
C13B Pt2 Pt1 47.2(4) . . ?
C13 Pt2 Pt1 46.7(3) . . ?
C14B Pt2 Pt1 73.8(3) . . ?
C14 Pt2 Pt1 73.71(19) . . ?
C15 P1 C27 106.3(2) . . ?
C15 P1 C21 103.3(2) . . ?
C27 P1 C21 105.9(2) . . ?
C15 P1 Pt1 113.98(15) . . ?
C27 P1 Pt1 115.95(14) . . ?
C21 P1 Pt1 110.46(14) . . ?
C33 P2 C45 102.7(2) . . ?
C33 P2 C39 105.4(2) . . ?
C45 P2 C39 104.2(2) . . ?
C33 P2 Pt1 123.90(15) . . ?
C45 P2 Pt1 112.31(15) . . ?
C39 P2 Pt1 106.65(15) . . ?
C2 C1 C6 114.7(4) . . ?
C2 C1 Pt2 123.0(4) . . ?
C6 C1 Pt2 122.1(4) . . ?
F2 C2 C1 120.6(4) . . ?
F2 C2 C3 116.3(4) . . ?
C1 C2 C3 123.1(5) . . ?
F3 C3 C4 120.6(5) . . ?
F3 C3 C2 119.7(5) . . ?
C4 C3 C2 119.6(5) . . ?
F4 C4 C3 120.3(5) . . ?
F4 C4 C5 120.2(5) . . ?
C3 C4 C5 119.4(5) . . ?
F5 C5 C4 119.8(5) . . ?
F5 C5 C6 120.5(5) . . ?
C4 C5 C6 119.7(5) . . ?
F6 C6 C5 117.0(4) . . ?
F6 C6 C1 119.5(4) . . ?
C5 C6 C1 123.5(5) . . ?
C8 C7 C12 114.2(4) . . ?
C8 C7 Pt2 121.8(3) . . ?
C12 C7 Pt2 123.9(3) . . ?
F8 C8 C7 119.8(4) . . ?
F8 C8 C9 116.4(4) . . ?
C7 C8 C9 123.8(4) . . ?
F9 C9 C10 120.3(4) . . ?
F9 C9 C8 120.3(4) . . ?
C10 C9 C8 119.4(4) . . ?
F10 C10 C9 120.6(4) . . ?
F10 C10 C11 120.0(4) . . ?
C9 C10 C11 119.4(4) . . ?
F11 C11 C12 121.6(4) . . ?
F11 C11 C10 119.2(4) . . ?
C12 C11 C10 119.1(4) . . ?
F12 C12 C11 116.3(4) . . ?
F12 C12 C7 119.6(4) . . ?
C11 C12 C7 124.0(4) . . ?
C14 C13 Pt1 124.6(8) . . ?
C14 C13 Pt2 74.1(5) . . ?
Pt1 C13 Pt2 82.0(3) . . ?
C14 C13 H13 117.7 . . ?
Pt1 C13 H13 117.7 . . ?
Pt2 C13 H13 117.7 . . ?
C13 C14 Pt2 69.7(4) . . ?
C13 C14 H14A 120 . . ?
Pt2 C14 H14A 82.6 . . ?
C13 C14 H14B 120 . . ?
Pt2 C14 H14B 118.4 . . ?
H14A C14 H14B 120 . . ?
C14B C13B Pt1 126.6(10) . . ?
C14B C13B Pt2 75.1(7) . . ?
Pt1 C13B Pt2 82.9(5) . . ?
C14B C13B H13B 116.7 . . ?
Pt1 C13B H13B 116.7 . . ?
Pt2 C13B H13B 116.7 . . ?
C13B C14B Pt2 69.7(8) . . ?
C13B C14B H14C 120 . . ?
Pt2 C14B H14C 83.3 . . ?
C13B C14B H14D 120 . . ?
Pt2 C14B H14D 117.6 . . ?
H14C C14B H14D 120 . . ?
C20 C15 C16 118.4(4) . . ?
C20 C15 P1 121.1(3) . . ?
C16 C15 P1 120.5(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 120.1(5) . . ?
C19 C18 H18 120 . . ?
C17 C18 H18 120 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 121.1(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C26 C21 C22 119.5(5) . . ?
C26 C21 P1 118.2(4) . . ?
C22 C21 P1 121.8(4) . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C24 C23 C22 120.4(5) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 118.4(4) . . ?
C28 C27 P1 122.9(4) . . ?
C32 C27 P1 118.7(3) . . ?
C29 C28 C27 120.4(5) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.7(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.8(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C27 121.0(5) . . ?
C31 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C38 C33 C34 118.8(4) . . ?
C38 C33 P2 123.4(4) . . ?
C34 C33 P2 117.7(3) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 120.8(5) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C37 C36 C35 119.6(5) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.9(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.7(5) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C44 C39 C40 119.1(4) . . ?
C44 C39 P2 122.8(3) . . ?
C40 C39 P2 117.9(3) . . ?
C41 C40 C39 120.6(4) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.3(5) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C43 C42 C41 120.9(5) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.5(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C39 C44 C43 120.7(5) . . ?
C39 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C50 119.0(4) . . ?
C46 C45 P2 120.2(3) . . ?
C50 C45 P2 120.7(4) . . ?
C45 C46 C47 120.6(4) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.8(5) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C49 C48 C47 120.0(4) . . ?
C49 C48 H48 120 . . ?
C47 C48 H48 120 . . ?
C48 C49 C50 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C49 C50 C45 120.2(5) . . ?
C49 C50 H50 119.9 . . ?
C45 C50 H50 119.9 . . ?
F80A C80A C81A 137.7(12) . . ?
F80A C80A C85A 98.6(10) . . ?
C81A C80A C85A 123.5(9) . . ?
C80A C81A C82A 118.5(8) . . ?
C80A C81A H81A 120.7 . . ?
C82A C81A H81A 120.7 . . ?
C83A C82A C81A 119.6(7) . . ?
C83A C82A H82A 120.2 . . ?
C81A C82A H82A 120.2 . . ?
C84A C83A C82A 120.7(8) . . ?
C84A C83A H83A 119.6 . . ?
C82A C83A H83A 119.6 . . ?
C83A C84A C85A 119.4(7) . . ?
C83A C84A H84A 120.3 . . ?
C85A C84A H84A 120.3 . . ?
C80A C85A C84A 118.0(8) . . ?
C80A C85A H85A 121 . . ?
C84A C85A H85A 121 . . ?
F90 C90 C95 119.4(7) . . ?
F90 C90 C91 117.5(8) . . ?
C95 C90 C91 123.0(8) . . ?
C92 C91 C90 116.7(9) . . ?
C92 C91 H91 121.7 . . ?
C90 C91 H91 121.7 . . ?
C93 C92 C91 124.1(10) . . ?
C93 C92 H92 117.9 . . ?
C91 C92 H92 117.9 . . ?
C92 C93 C94 118.2(9) . . ?
C92 C93 H93 120.9 . . ?
C94 C93 H93 120.9 . . ?
C95 C94 C93 119.5(9) . . ?
C95 C94 H94 120.3 . . ?
C93 C94 H94 120.3 . . ?
C94 C95 C90 118.5(9) . . ?
C94 C95 H95 120.8 . . ?
C90 C95 H95 120.8 . . ?
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 C13 2.054(10) . ?
Pt1 C13B 2.065(15) . ?
Pt1 P1 2.2684(11) . ?
Pt1 P2 2.3291(12) . ?
Pt1 Pt2 2.7937(2) . ?
Pt2 C1 2.029(5) . ?
Pt2 C7 2.039(5) . ?
Pt2 C13B 2.153(12) . ?
Pt2 C13 2.202(8) . ?
Pt2 C14B 2.217(11) . ?
Pt2 C14 2.258(7) . ?
P1 C15 1.809(5) . ?
P1 C27 1.819(5) . ?
P1 C21 1.836(5) . ?
P2 C33 1.821(5) . ?
P2 C45 1.827(4) . ?
P2 C39 1.832(4) . ?
F2 C2 1.361(6) . ?
F3 C3 1.355(6) . ?
F4 C4 1.349(5) . ?
F5 C5 1.351(6) . ?
F6 C6 1.362(5) . ?
F8 C8 1.361(5) . ?
F9 C9 1.344(5) . ?
F10 C10 1.347(5) . ?
F11 C11 1.354(5) . ?
F12 C12 1.365(5) . ?
C1 C2 1.379(7) . ?
C1 C6 1.387(7) . ?
C2 C3 1.386(7) . ?
C3 C4 1.366(7) . ?
C4 C5 1.368(8) . ?
C5 C6 1.372(7) . ?
C7 C8 1.381(6) . ?
C7 C12 1.386(6) . ?
C8 C9 1.380(7) . ?
C9 C10 1.371(7) . ?
C10 C11 1.379(7) . ?
C11 C12 1.374(6) . ?
C13 C14 1.385(11) . ?
C13 H13 0.98 . ?
C14 H14A 0.93 . ?
C14 H14B 0.93 . ?
C13B C14B 1.32(2) . ?
C13B H13B 0.98 . ?
C14B H14C 0.93 . ?
C14B H14D 0.93 . ?
C15 C20 1.385(6) . ?
C15 C16 1.400(6) . ?
C16 C17 1.381(6) . ?
C16 H16 0.93 . ?
C17 C18 1.380(7) . ?
C17 H17 0.93 . ?
C18 C19 1.381(7) . ?
C18 H18 0.93 . ?
C19 C20 1.389(6) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?
C21 C26 1.401(7) . ?
C21 C22 1.402(7) . ?
C22 C23 1.398(7) . ?
C22 H22 0.93 . ?
C23 C24 1.373(8) . ?
C23 H23 0.93 . ?
C24 C25 1.386(8) . ?
C24 H24 0.93 . ?
C25 C26 1.378(7) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 C28 1.390(6) . ?
C27 C32 1.399(6) . ?
C28 C29 1.389(7) . ?
C28 H28 0.93 . ?
C29 C30 1.372(7) . ?
C29 H29 0.93 . ?
C30 C31 1.389(7) . ?
C30 H30 0.93 . ?
C31 C32 1.384(7) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
C33 C38 1.393(6) . ?
C33 C34 1.402(6) . ?
C34 C35 1.378(6) . ?
C34 H34 0.93 . ?
C35 C36 1.380(7) . ?
C35 H35 0.93 . ?
C36 C37 1.367(7) . ?
C36 H36 0.93 . ?
C37 C38 1.399(7) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
C39 C44 1.383(6) . ?
C39 C40 1.394(6) . ?
C40 C41 1.379(6) . ?
C40 H40 0.93 . ?
C41 C42 1.388(7) . ?
C41 H41 0.93 . ?
C42 C43 1.375(7) . ?
C42 H42 0.93 . ?
C43 C44 1.385(6) . ?
C43 H43 0.93 . ?
C44 H44 0.93 . ?
C45 C46 1.395(6) . ?
C45 C50 1.398(6) . ?
C46 C47 1.396(6) . ?
C46 H46 0.93 . ?
C47 C48 1.389(7) . ?
C47 H47 0.93 . ?
C48 C49 1.385(7) . ?
C48 H48 0.93 . ?
C49 C50 1.389(7) . ?
C49 H49 0.93 . ?
C50 H50 0.93 . ?
C80A F80A 1.253(12) . ?
C80A C81A 1.320(10) . ?
C80A C85A 1.337(12) . ?
C81A C82A 1.377(10) . ?
C81A H81A 0.93 . ?
C82A C83A 1.353(10) . ?
C82A H82A 0.93 . ?
C83A C84A 1.346(12) . ?
C83A H83A 0.93 . ?
C84A C85A 1.385(12) . ?
C84A H84A 0.93 . ?
C85A H85A 0.93 . ?
C90 F90 1.334(8) . ?
C90 C95 1.378(10) . ?
C90 C91 1.379(10) . ?
C91 C92 1.357(11) . ?
C91 H91 0.93 . ?
C92 C93 1.334(13) . ?
C92 H92 0.93 . ?
C93 C94 1.440(15) . ?
C93 H93 0.93 . ?
C94 C95 1.361(12) . ?
C94 H94 0.93 . ?
C95 H95 0.93 . ?
