#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:43:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179344 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/41/4324137.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_4324137
loop_
_publ_author_name
'Juan Forniés'
'Consuelo Fortuño'
'Susana Ibáñez'
'Antonio Martín'
'Pilar Romero'
'Piero Mastrorilli'
'Vito Gallo'
_publ_section_title
;
 Synthesis, Dynamic Behavior, and Reactivity of New Unsaturated
 Heterotrinuclear 46 Valence Electron Complexes Polynuclear Homo- or
 Heterometallic Palladium(II)-Platinum(II) Pentafluorophenyl Complexes
 Containing Bridging Diphenylphosphido Ligands. 27. For part 26, see ref
 1.
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              285
_journal_page_last               298
_journal_paper_doi               10.1021/ic101934t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C77 H45 F20 N P4 Pd Pt2'
_chemical_formula_weight         1984.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.197(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.6125(6)
_cell_length_b                   22.1870(7)
_cell_length_c                   18.1842(6)
_cell_measurement_reflns_used    23876
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.9994
_cell_measurement_theta_min      2.8828
_cell_volume                     6888.8(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24pre3b beta (release 21.07.2004 CrysAlis171 .NET)
(compiled Aug 21 2004,09:15:34)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.24pre3b beta (release 21.07.2004 CrysAlis171 .NET)
(compiled Aug 21 2004,09:15:34)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.24pre3b beta (release 21.07.2004 CrysAlis171 .NET)
(compiled Aug 21 2004,09:15:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -50.00   44.50   0.7500   55.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000    0.0000    0.0000    0.0000 126

  2 omega  -45.00   45.00   0.7500   55.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000   90.0000    0.0000    0.0000 120

  3 omega  -45.00   45.00   0.7500   55.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  180.0000    0.0000    0.0000 120

  4 omega  -40.00   39.50   0.7500   55.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       30.0000  -79.0000  270.0000    0.0000    0.0000 106

;
_diffrn_measurement_device_type  'Oxford Diffaction Xcalibur'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0298377729
_diffrn_orient_matrix_UB_12      -0.0028559447
_diffrn_orient_matrix_UB_13      -0.0341236644
_diffrn_orient_matrix_UB_21      -0.0187478316
_diffrn_orient_matrix_UB_22      0.0261659410
_diffrn_orient_matrix_UB_23      0.0096544309
_diffrn_orient_matrix_UB_31      0.0222790171
_diffrn_orient_matrix_UB_32      0.0182819128
_diffrn_orient_matrix_UB_33      -0.0190039391
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            32559
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    4.504
_exptl_absorpt_correction_T_max  0.3989
_exptl_absorpt_correction_T_min  0.2660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.179
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         12153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0415P)²+15.1846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                10703
_reflns_number_total             12153
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101934t_si_001_3.cif
_cod_data_source_block           7trans
_cod_database_code               4324137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-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_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 -0.091249(11) -0.140655(9) -0.713997(12) 0.02025(6) Uani 1 1 d . . .
Pt2 Pt -0.413678(13) 0.051971(10) -0.749302(14) 0.02919(7) Uani 1 1 d . B .
Pd Pd -0.28565(2) -0.040895(17) -0.75011(2) 0.01983(10) Uani 1 1 d . . .
P1 P -0.22210(8) -0.12973(6) -0.70654(8) 0.0199(3) Uani 1 1 d . . .
P2 P -0.37782(9) -0.03388(7) -0.68236(9) 0.0297(3) Uani 1 1 d . . .
P3 P -0.08092(8) -0.04613(6) -0.75996(8) 0.0197(3) Uani 1 1 d . . .
P4 P -0.19924(8) -0.02503(6) -0.83298(8) 0.0191(3) Uani 1 1 d . . .
F1 F -0.0213(2) -0.20476(14) -0.55119(19) 0.0367(8) Uani 1 1 d . . .
F2 F -0.0134(2) -0.31978(16) -0.5063(2) 0.0460(9) Uani 1 1 d . . .
F3 F -0.0688(3) -0.40931(15) -0.6072(2) 0.0562(11) Uani 1 1 d . . .
F4 F -0.1377(2) -0.38151(15) -0.7561(2) 0.0463(10) Uani 1 1 d . . .
F5 F -0.1479(2) -0.26632(14) -0.80180(18) 0.0336(8) Uani 1 1 d . . .
F6 F 0.0756(2) -0.1094(2) -0.6002(3) 0.0610(12) Uani 1 1 d . . .
F7 F 0.2231(3) -0.1382(3) -0.6035(4) 0.100(2) Uani 1 1 d . . .
F8 F 0.2518(3) -0.2033(2) -0.7201(4) 0.107(2) Uani 1 1 d . . .
F9 F 0.1294(3) -0.2354(2) -0.8389(4) 0.097(2) Uani 1 1 d . . .
F10 F -0.0184(3) -0.20825(18) -0.8371(2) 0.0560(11) Uani 1 1 d . . .
F11 F -0.5917(2) 0.01987(18) -0.7923(3) 0.0581(12) Uani 1 1 d . . .
F12 F -0.6814(2) -0.0550(2) -0.8928(3) 0.0769(16) Uani 1 1 d . B .
F13 F -0.6225(3) -0.1129(2) -0.9982(3) 0.0836(16) Uani 1 1 d . . .
F14 F -0.4692(3) -0.0937(2) -1.0016(2) 0.0626(12) Uani 1 1 d . B .
F15 F -0.3788(2) -0.01811(18) -0.9026(2) 0.0433(9) Uani 1 1 d . . .
F16 F -0.4917(2) 0.0908(2) -0.6225(3) 0.0615(12) Uani 1 1 d . . .
F17 F -0.4564(3) 0.1687(3) -0.5066(3) 0.0764(15) Uani 1 1 d . B .
F18 F -0.3176(3) 0.2305(2) -0.4769(3) 0.0775(14) Uani 1 1 d . . .
F19 F -0.2126(3) 0.2084(3) -0.5605(3) 0.095(2) Uani 1 1 d . B .
F20 F -0.2473(3) 0.1313(2) -0.6773(3) 0.0759(16) Uani 1 1 d . . .
N N -0.4531(3) 0.1322(2) -0.8117(3) 0.0306(11) Uani 1 1 d . . .
C1 C -0.0887(3) -0.2295(2) -0.6779(3) 0.0235(11) Uani 1 1 d . . .
C2 C -0.0540(3) -0.2467(2) -0.6038(3) 0.0265(12) Uani 1 1 d . . .
C3 C -0.0476(4) -0.3059(3) -0.5796(3) 0.0334(14) Uani 1 1 d . . .
C4 C -0.0755(4) -0.3515(2) -0.6304(4) 0.0335(14) Uani 1 1 d . . .
C5 C -0.1095(4) -0.3371(2) -0.7046(3) 0.0303(13) Uani 1 1 d . . .
C6 C -0.1141(3) -0.2770(2) -0.7272(3) 0.0263(12) Uani 1 1 d . . .
C7 C 0.0221(3) -0.1595(3) -0.7182(4) 0.0306(13) Uani 1 1 d . . .
C8 C 0.0868(4) -0.1425(3) -0.6592(5) 0.0453(18) Uani 1 1 d . . .
C9 C 0.1624(4) -0.1564(4) -0.6598(6) 0.059(2) Uani 1 1 d . . .
C10 C 0.1771(4) -0.1881(4) -0.7193(7) 0.068(3) Uani 1 1 d . . .
C11 C 0.1171(5) -0.2050(3) -0.7793(6) 0.062(3) Uani 1 1 d . . .
C12 C 0.0392(4) -0.1900(3) -0.7777(4) 0.0385(16) Uani 1 1 d . . .
C13 C -0.4788(3) 0.0018(3) -0.8398(4) 0.0329(14) Uani 1 1 d . . .
C14 C -0.5580(4) -0.0081(3) -0.8446(4) 0.0452(17) Uani 1 1 d . B .
C15 C -0.6057(4) -0.0465(3) -0.8957(5) 0.056(2) Uani 1 1 d . . .
C16 C -0.5758(4) -0.0752(3) -0.9479(5) 0.057(2) Uani 1 1 d . B .
C17 C -0.4994(5) -0.0660(3) -0.9500(4) 0.0483(18) Uani 1 1 d . . .
C18 C -0.4533(3) -0.0272(3) -0.8967(4) 0.0343(14) Uani 1 1 d . B .
C19 C -0.3715(4) 0.1070(3) -0.6571(4) 0.0360(14) Uani 1 1 d . . .
C20 C -0.4213(4) 0.1195(3) -0.6096(4) 0.0401(15) Uani 1 1 d . B .
C21 C -0.4043(4) 0.1600(4) -0.5504(4) 0.0516(19) Uani 1 1 d . . .
C22 C -0.3346(5) 0.1905(4) -0.5342(4) 0.056(2) Uani 1 1 d . B .
C23 C -0.2822(5) 0.1798(4) -0.5780(4) 0.056(2) Uani 1 1 d . . .
C24 C -0.3016(4) 0.1391(3) -0.6368(4) 0.0493(18) Uani 1 1 d . B .
C25 C -0.2291(3) -0.1460(2) -0.6093(3) 0.0215(11) Uani 1 1 d . . .
C26 C -0.2975(3) -0.1685(2) -0.5932(3) 0.0253(12) Uani 1 1 d . . .
H26 H -0.3422 -0.1766 -0.6332 0.030 Uiso 1 1 calc R . .
C27 C -0.2998(3) -0.1788(3) -0.5185(3) 0.0297(13) Uani 1 1 d . . .
H27 H -0.3459 -0.1951 -0.5080 0.036 Uiso 1 1 calc R . .
C28 C -0.2364(4) -0.1659(3) -0.4596(3) 0.0341(14) Uani 1 1 d . . .
H28 H -0.2392 -0.1724 -0.4087 0.041 Uiso 1 1 calc R . .
C29 C -0.1681(4) -0.1433(3) -0.4748(3) 0.0334(14) Uani 1 1 d . . .
H29 H -0.1240 -0.1346 -0.4343 0.040 Uiso 1 1 calc R . .
C30 C -0.1646(3) -0.1336(3) -0.5493(3) 0.0302(13) Uani 1 1 d . . .
H30 H -0.1179 -0.1182 -0.5596 0.036 Uiso 1 1 calc R . .
C31 C -0.2839(3) -0.1886(2) -0.7640(3) 0.0239(12) Uani 1 1 d . . .
C32 C -0.2859(3) -0.2472(2) -0.7352(3) 0.0241(12) Uani 1 1 d . . .
H32 H -0.2561 -0.2567 -0.6855 0.029 Uiso 1 1 calc R . .
C33 C -0.3318(4) -0.2912(3) -0.7797(4) 0.0366(15) Uani 1 1 d . . .
H33 H -0.3341 -0.3305 -0.7594 0.044 Uiso 1 1 calc R . .
C34 C -0.3736(4) -0.2790(3) -0.8523(4) 0.0398(16) Uani 1 1 d . . .
H34 H -0.4047 -0.3095 -0.8818 0.048 Uiso 1 1 calc R . .
C35 C -0.3704(4) -0.2219(3) -0.8823(4) 0.0390(15) Uani 1 1 d . . .
H35 H -0.3988 -0.2134 -0.9328 0.047 Uiso 1 1 calc R . .
C36 C -0.3258(3) -0.1771(3) -0.8391(3) 0.0297(13) Uani 1 1 d . . .
H36 H -0.3235 -0.1383 -0.8603 0.036 Uiso 1 1 calc R . .
C37 C -0.3428(4) -0.0244(3) -0.5799(4) 0.0385(16) Uani 1 1 d . . .
C38 C -0.2710(4) 0.0022(3) -0.5532(4) 0.0473(18) Uani 1 1 d . . .
H38 H -0.2413 0.0135 -0.5882 0.057 Uiso 1 1 calc R . .
C39 C -0.2405(5) 0.0129(4) -0.4761(4) 0.061(2) Uani 1 1 d . . .
H39 H -0.1911 0.0320 -0.4589 0.074 Uiso 1 1 calc R . .
C40 C -0.2828(6) -0.0045(4) -0.4250(5) 0.073(3) Uani 1 1 d . . .
H40 H -0.2626 0.0028 -0.3723 0.087 Uiso 1 1 calc R . .
C41 C -0.3532(6) -0.0319(4) -0.4499(5) 0.067(3) Uani 1 1 d . . .
H41 H -0.3819 -0.0439 -0.4144 0.081 Uiso 1 1 calc R . .
C42 C -0.3842(5) -0.0428(3) -0.5269(4) 0.051(2) Uani 1 1 d . . .
H42 H -0.4332 -0.0626 -0.5435 0.062 Uiso 1 1 calc R . .
C43 C -0.4628(4) -0.0846(3) -0.7006(4) 0.0398(16) Uani 1 1 d . . .
C44 C -0.5296(4) -0.0715(3) -0.6751(5) 0.060(2) Uani 1 1 d . . .
H44 H -0.5302 -0.0386 -0.6418 0.072 Uiso 1 1 calc R . .
C45 C -0.5964(5) -0.1084(4) -0.7001(6) 0.078(3) Uani 1 1 d . . .
H45 H -0.6410 -0.1014 -0.6807 0.093 Uiso 1 1 calc R . .
C46 C -0.5989(5) -0.1538(4) -0.7515(6) 0.077(3) Uani 1 1 d . . .
H46 H -0.6456 -0.1763 -0.7697 0.092 Uiso 1 1 calc R . .
C47 C -0.5332(4) -0.1665(4) -0.7763(5) 0.059(2) Uani 1 1 d . . .
H47 H -0.5340 -0.1986 -0.8110 0.070 Uiso 1 1 calc R . .
C48 C -0.4659(4) -0.1327(3) -0.7511(4) 0.0417(16) Uani 1 1 d . . .
H48 H -0.4206 -0.1424 -0.7684 0.050 Uiso 1 1 calc R . .
C49 C -0.0035(3) -0.0373(2) -0.8105(3) 0.0209(11) Uani 1 1 d . . .
C50 C 0.0719(3) -0.0230(3) -0.7662(3) 0.0280(12) Uani 1 1 d . . .
H50 H 0.0795 -0.0118 -0.7144 0.034 Uiso 1 1 calc R . .
C51 C 0.1357(3) -0.0256(3) -0.8002(4) 0.0345(14) Uani 1 1 d . . .
H51 H 0.1869 -0.0167 -0.7708 0.041 Uiso 1 1 calc R . .
C52 C 0.1245(4) -0.0410(3) -0.8757(4) 0.0347(14) Uani 1 1 d . . .
H52 H 0.1680 -0.0431 -0.8980 0.042 Uiso 1 1 calc R . .
C53 C 0.0505(4) -0.0534(2) -0.9184(4) 0.0327(14) Uani 1 1 d . . .
H53 H 0.0428 -0.0626 -0.9707 0.039 Uiso 1 1 calc R . .
C54 C -0.0134(3) -0.0526(2) -0.8865(3) 0.0267(12) Uani 1 1 d . . .
H54 H -0.0640 -0.0625 -0.9166 0.032 Uiso 1 1 calc R . .
C55 C -0.0673(3) 0.0186(2) -0.6955(3) 0.0249(12) Uani 1 1 d . . .
C56 C -0.0479(3) 0.0750(3) -0.7178(3) 0.0304(13) Uani 1 1 d . . .
H56 H -0.0399 0.0805 -0.7671 0.037 Uiso 1 1 calc R . .
C57 C -0.0402(4) 0.1236(3) -0.6685(4) 0.0435(17) Uani 1 1 d . . .
H57 H -0.0272 0.1623 -0.6842 0.052 Uiso 1 1 calc R . .
C58 C -0.0514(4) 0.1159(3) -0.5965(4) 0.0513(19) Uani 1 1 d . . .
H58 H -0.0479 0.1495 -0.5634 0.062 Uiso 1 1 calc R . .
C59 C -0.0679(4) 0.0591(3) -0.5724(4) 0.0477(18) Uani 1 1 d . . .
H59 H -0.0730 0.0535 -0.5221 0.057 Uiso 1 1 calc R . .
C60 C -0.0768(4) 0.0104(3) -0.6221(4) 0.0392(15) Uani 1 1 d . . .
H60 H -0.0893 -0.0283 -0.6060 0.047 Uiso 1 1 calc R . .
C61 C -0.1930(3) 0.0511(2) -0.8687(3) 0.0223(11) Uani 1 1 d . . .
C62 C -0.2209(4) 0.0973(3) -0.8309(4) 0.0351(14) Uani 1 1 d . . .
H62 H -0.2468 0.0881 -0.7923 0.042 Uiso 1 1 calc R . .
C63 C -0.2109(4) 0.1571(3) -0.8495(5) 0.0497(19) Uani 1 1 d . . .
H63 H -0.2293 0.1886 -0.8229 0.060 Uiso 1 1 calc R . .
C64 C -0.1745(4) 0.1710(3) -0.9062(4) 0.0413(16) Uani 1 1 d . . .
H64 H -0.1674 0.2120 -0.9185 0.050 Uiso 1 1 calc R . .
C65 C -0.1483(4) 0.1254(3) -0.9450(4) 0.0399(16) Uani 1 1 d . . .
H65 H -0.1243 0.1350 -0.9850 0.048 Uiso 1 1 calc R . .
C66 C -0.1565(4) 0.0658(3) -0.9261(3) 0.0316(13) Uani 1 1 d . . .
H66 H -0.1371 0.0347 -0.9525 0.038 Uiso 1 1 calc R . .
C67 C -0.2131(3) -0.0748(2) -0.9156(3) 0.0240(12) Uani 1 1 d . . .
C68 C -0.1828(3) -0.1339(2) -0.9097(3) 0.0238(12) Uani 1 1 d . . .
H68 H -0.1532 -0.1484 -0.8622 0.029 Uiso 1 1 calc R . .
C69 C -0.1962(4) -0.1709(3) -0.9733(4) 0.0381(15) Uani 1 1 d . . .
H69 H -0.1764 -0.2110 -0.9690 0.046 Uiso 1 1 calc R . .
C70 C -0.2378(5) -0.1496(3) -1.0422(4) 0.063(2) Uani 1 1 d . . .
H70 H -0.2464 -0.1747 -1.0858 0.075 Uiso 1 1 calc R . .
C71 C -0.2672(5) -0.0920(4) -1.0483(5) 0.069(3) Uani 1 1 d . . .
H71 H -0.2960 -0.0778 -1.0964 0.082 Uiso 1 1 calc R . .
C72 C -0.2561(4) -0.0543(3) -0.9864(4) 0.0398(16) Uani 1 1 d . . .
H72 H -0.2774 -0.0147 -0.9917 0.048 Uiso 1 1 calc R . .
C75 C -0.5037(4) 0.2386(3) -0.8876(4) 0.0397(15) Uani 1 1 d . . .
H75 H -0.5200 0.2761 -0.9116 0.048 Uiso 1 1 calc R A 1
C73 C -0.4169(9) 0.1522(7) -0.8593(11) 0.042(4) Uani 0.50 1 d P B 1
H73 H -0.3739 0.1299 -0.8679 0.051 Uiso 0.50 1 calc PR B 1
C74 C -0.4379(11) 0.2050(8) -0.8985(14) 0.065(6) Uani 0.50 1 d P B 1
H74 H -0.4089 0.2192 -0.9328 0.078 Uiso 0.50 1 calc PR B 1
C76 C -0.5408(13) 0.2105(11) -0.8381(13) 0.060(7) Uani 0.50 1 d P B 1
H76 H -0.5869 0.2284 -0.8295 0.072 Uiso 0.50 1 calc PR B 1
C77 C -0.5144(14) 0.1587(10) -0.8014(12) 0.064(7) Uani 0.50 1 d P B 1
H77 H -0.5417 0.1416 -0.7674 0.076 Uiso 0.50 1 calc PR B 1
C73' C -0.4022(8) 0.1757(6) -0.8241(10) 0.034(3) Uani 0.50 1 d P B 2
H73' H -0.3476 0.1686 -0.8058 0.041 Uiso 0.50 1 calc PR B 2
C74' C -0.4258(10) 0.2292(6) -0.8616(12) 0.043(4) Uani 0.50 1 d P B 2
H74' H -0.3888 0.2583 -0.8689 0.052 Uiso 0.50 1 calc PR B 2
C76' C -0.5580(12) 0.2015(9) -0.8763(9) 0.031(4) Uani 0.50 1 d P B 2
H76' H -0.6122 0.2107 -0.8925 0.037 Uiso 0.50 1 calc PR B 2
C77' C -0.5311(10) 0.1480(10) -0.8390(9) 0.037(4) Uani 0.50 1 d P B 2
H77' H -0.5694 0.1200 -0.8316 0.044 Uiso 0.50 1 calc PR B 2
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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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'
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
C7 Pt1 C1 82.7(2) . . ?
C7 Pt1 P3 90.47(16) . . ?
C1 Pt1 P3 172.70(14) . . ?
C7 Pt1 P1 174.07(16) . . ?
C1 Pt1 P1 91.43(14) . . ?
P3 Pt1 P1 95.37(5) . . ?
C19 Pt2 C13 168.2(2) . . ?
C19 Pt2 N 86.8(2) . . ?
C13 Pt2 N 88.9(2) . . ?
C19 Pt2 P2 93.67(18) . . ?
C13 Pt2 P2 90.14(15) . . ?
N Pt2 P2 177.19(14) . . ?
C19 Pt2 Pd 106.53(17) . . ?
C13 Pt2 Pd 84.26(16) . . ?
N Pt2 Pd 134.74(13) . . ?
P2 Pt2 Pd 47.71(4) . . ?
P2 Pd P1 102.89(5) . . ?
P2 Pd P4 166.37(5) . . ?
P1 Pd P4 90.68(5) . . ?
P2 Pd Pt2 47.55(4) . . ?
P1 Pd Pt2 150.43(4) . . ?
P4 Pd Pt2 118.88(3) . . ?
C25 P1 C31 103.6(2) . . ?
C25 P1 Pd 110.91(17) . . ?
C31 P1 Pd 103.88(18) . . ?
C25 P1 Pt1 109.44(18) . . ?
C31 P1 Pt1 110.07(17) . . ?
Pd P1 Pt1 117.85(5) . . ?
C37 P2 C43 108.2(3) . . ?
C37 P2 Pt2 115.6(2) . . ?
C43 P2 Pt2 108.1(2) . . ?
C37 P2 Pd 117.0(2) . . ?
C43 P2 Pd 121.3(2) . . ?
Pt2 P2 Pd 84.74(5) . . ?
C55 P3 C49 104.0(2) . . ?
C55 P3 P4 99.97(19) . . ?
C49 P3 P4 112.39(18) . . ?
C55 P3 Pt1 119.70(19) . . ?
C49 P3 Pt1 114.70(16) . . ?
P4 P3 Pt1 105.33(6) . . ?
C61 P4 C67 105.9(3) . . ?
C61 P4 P3 106.13(18) . . ?
C67 P4 P3 106.20(18) . . ?
C61 P4 Pd 117.33(17) . . ?
C67 P4 Pd 116.51(18) . . ?
P3 P4 Pd 103.76(6) . . ?
C73 N C77 121.2(12) . . ?
C73 N C73' 35.6(8) . . ?
C77 N C73' 108.0(12) . . ?
C73 N C77' 106.6(10) . . ?
C77 N C77' 30.8(10) . . ?
C73' N C77' 113.2(11) . . ?
C73 N Pt2 120.1(7) . . ?
C77 N Pt2 118.7(9) . . ?
C73' N Pt2 122.2(7) . . ?
C77' N Pt2 124.5(9) . . ?
C6 C1 C2 114.4(5) . . ?
C6 C1 Pt1 122.7(4) . . ?
C2 C1 Pt1 122.5(4) . . ?
F1 C2 C3 116.1(5) . . ?
F1 C2 C1 120.3(5) . . ?
C3 C2 C1 123.5(5) . . ?
F2 C3 C4 119.4(5) . . ?
F2 C3 C2 120.7(5) . . ?
C4 C3 C2 119.9(5) . . ?
F3 C4 C5 120.8(5) . . ?
F3 C4 C3 120.1(6) . . ?
C5 C4 C3 119.1(5) . . ?
F4 C5 C4 120.3(5) . . ?
F4 C5 C6 120.3(5) . . ?
C4 C5 C6 119.4(5) . . ?
F5 C6 C1 120.3(5) . . ?
F5 C6 C5 116.1(5) . . ?
C1 C6 C5 123.6(5) . . ?
C12 C7 C8 116.0(6) . . ?
C12 C7 Pt1 122.2(5) . . ?
C8 C7 Pt1 121.8(5) . . ?
F6 C8 C9 117.3(7) . . ?
F6 C8 C7 120.0(5) . . ?
C9 C8 C7 122.7(8) . . ?
F7 C9 C8 121.3(9) . . ?
F7 C9 C10 119.0(7) . . ?
C8 C9 C10 119.7(8) . . ?
F8 C10 C9 120.4(9) . . ?
F8 C10 C11 118.9(10) . . ?
C9 C10 C11 120.7(7) . . ?
F9 C11 C10 122.3(8) . . ?
F9 C11 C12 119.0(9) . . ?
C10 C11 C12 118.7(8) . . ?
F10 C12 C7 120.8(5) . . ?
F10 C12 C11 117.0(7) . . ?
C7 C12 C11 122.2(7) . . ?
C18 C13 C14 112.6(6) . . ?
C18 C13 Pt2 128.5(4) . . ?
C14 C13 Pt2 118.8(5) . . ?
C15 C14 F11 116.4(6) . . ?
C15 C14 C13 125.0(7) . . ?
F11 C14 C13 118.5(6) . . ?
C16 C15 F12 121.0(7) . . ?
C16 C15 C14 119.0(7) . . ?
F12 C15 C14 120.0(8) . . ?
C15 C16 F13 119.1(7) . . ?
C15 C16 C17 120.2(7) . . ?
F13 C16 C17 120.7(8) . . ?
F14 C17 C16 120.9(7) . . ?
F14 C17 C18 120.4(7) . . ?
C16 C17 C18 118.7(7) . . ?
F15 C18 C13 119.2(5) . . ?
F15 C18 C17 116.4(6) . . ?
C13 C18 C17 124.4(6) . . ?
C24 C19 C20 112.5(6) . . ?
C24 C19 Pt2 129.7(5) . . ?
C20 C19 Pt2 117.6(5) . . ?
F16 C20 C21 116.9(6) . . ?
F16 C20 C19 118.8(6) . . ?
C21 C20 C19 124.3(6) . . ?
F17 C21 C22 119.9(7) . . ?
F17 C21 C20 120.0(7) . . ?
C22 C21 C20 120.0(6) . . ?
F18 C22 C21 120.6(7) . . ?
F18 C22 C23 120.6(7) . . ?
C21 C22 C23 118.9(7) . . ?
F19 C23 C24 122.0(7) . . ?
F19 C23 C22 118.7(7) . . ?
C24 C23 C22 119.2(7) . . ?
F20 C24 C23 115.6(6) . . ?
F20 C24 C19 119.2(6) . . ?
C23 C24 C19 125.2(6) . . ?
C30 C25 C26 118.9(5) . . ?
C30 C25 P1 118.6(4) . . ?
C26 C25 P1 122.4(4) . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C27 C26 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C30 C29 C28 119.8(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C25 120.7(5) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C36 C31 C32 118.3(5) . . ?
C36 C31 P1 121.1(4) . . ?
C32 C31 P1 120.4(4) . . ?
C33 C32 C31 119.7(6) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 121.2(6) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.7(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 120.2(6) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C42 118.1(7) . . ?
C38 C37 P2 117.5(5) . . ?
C42 C37 P2 124.4(6) . . ?
C37 C38 C39 121.6(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 119.5(9) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C41 C40 C39 120.0(9) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.9(8) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C37 119.9(8) . . ?
C41 C42 H42 120.0 . . ?
C37 C42 H42 120.0 . . ?
C44 C43 C48 118.4(7) . . ?
C44 C43 P2 121.9(6) . . ?
C48 C43 P2 119.0(5) . . ?
C43 C44 C45 118.3(8) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 122.1(8) . . ?
C46 C45 H45 118.9 . . ?
C44 C45 H45 118.9 . . ?
C45 C46 C47 119.3(8) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C46 C47 C48 120.3(9) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 121.5(7) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C54 C49 C50 119.6(5) . . ?
C54 C49 P3 123.0(4) . . ?
C50 C49 P3 116.7(4) . . ?
C51 C50 C49 118.7(6) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.8(6) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C53 C52 C51 119.6(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C52 C53 C54 121.2(6) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C49 120.1(6) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 119.5(5) . . ?
C56 C55 P3 121.6(4) . . ?
C60 C55 P3 118.8(4) . . ?
C55 C56 C57 120.4(6) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 120.1(6) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C57 C58 C59 120.1(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 120.0(7) . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 119.8(6) . . ?
C59 C60 H60 120.1 . . ?
C55 C60 H60 120.1 . . ?
C62 C61 C66 118.8(5) . . ?
C62 C61 P4 116.7(4) . . ?
C66 C61 P4 124.3(4) . . ?
C61 C62 C63 120.2(6) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 120.4(6) . . ?
C64 C63 H63 119.8 . . ?
C62 C63 H63 119.8 . . ?
C63 C64 C65 119.7(6) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C64 C65 C66 120.5(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C65 C66 C61 120.4(5) . . ?
C65 C66 H66 119.8 . . ?
C61 C66 H66 119.8 . . ?
C72 C67 C68 118.8(5) . . ?
C72 C67 P4 119.4(4) . . ?
C68 C67 P4 121.7(4) . . ?
C69 C68 C67 120.2(5) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C70 C69 C68 119.9(6) . . ?
C70 C69 H69 120.1 . . ?
C68 C69 H69 120.1 . . ?
C69 C70 C71 120.1(6) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C70 C71 C72 121.7(7) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C71 C72 C67 119.3(6) . . ?
C71 C72 H72 120.3 . . ?
C67 C72 H72 120.3 . . ?
C76' C75 C74' 124.3(12) . . ?
C76' C75 C76 30.6(10) . . ?
C74' C75 C76 107.7(13) . . ?
C76' C75 C74 109.9(12) . . ?
C74' C75 C74 35.2(10) . . ?
C76 C75 C74 112.6(13) . . ?
C76' C75 H75 118.0 . . ?
C74' C75 H75 117.5 . . ?
C76 C75 H75 123.7 . . ?
C74 C75 H75 123.7 . . ?
N C73 C74 122.4(15) . . ?
N C73 H73 118.8 . . ?
C74 C73 H73 118.8 . . ?
C73 C74 C75 119.6(16) . . ?
C73 C74 H74 120.2 . . ?
C75 C74 H74 120.2 . . ?
C77 C76 C75 122.9(19) . . ?
C77 C76 H76 118.6 . . ?
C75 C76 H76 118.6 . . ?
N C77 C76 121.2(18) . . ?
N C77 H77 119.4 . . ?
C76 C77 H77 119.4 . . ?
N C73' C74' 123.7(13) . . ?
N C73' H73' 118.1 . . ?
C74' C73' H73' 118.1 . . ?
C75 C74' C73' 117.4(13) . . ?
C75 C74' H74' 121.3 . . ?
C73' C74' H74' 121.3 . . ?
C75 C76' C77' 115.9(16) . . ?
C75 C76' H76' 122.1 . . ?
C77' C76' H76' 122.1 . . ?
N C77' C76' 125.4(16) . . ?
N C77' H77' 117.3 . . ?
C76' C77' H77' 117.3 . . ?
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 C7 2.059(6) . ?
Pt1 C1 2.074(5) . ?
Pt1 P3 2.2813(13) . ?
Pt1 P1 2.3541(14) . ?
Pt2 C19 2.060(7) . ?
Pt2 C13 2.083(6) . ?
Pt2 N 2.133(5) . ?
Pt2 P2 2.2654(15) . ?
Pt2 Pd 3.0571(4) . ?
Pd P2 2.2711(15) . ?
Pd P1 2.3088(14) . ?
Pd P4 2.4157(14) . ?
P1 C25 1.838(5) . ?
P1 C31 1.851(5) . ?
P2 C37 1.825(7) . ?
P2 C43 1.837(6) . ?
P3 C55 1.832(5) . ?
P3 C49 1.832(5) . ?
P3 P4 2.2289(19) . ?
P4 C61 1.822(5) . ?
P4 C67 1.833(5) . ?
F1 C2 1.357(6) . ?
F2 C3 1.358(7) . ?
F3 C4 1.347(6) . ?
F4 C5 1.365(6) . ?
F5 C6 1.362(6) . ?
F6 C8 1.355(9) . ?
F7 C9 1.347(10) . ?
F8 C10 1.361(8) . ?
F9 C11 1.339(10) . ?
F10 C12 1.350(8) . ?
F11 C14 1.385(8) . ?
F12 C15 1.360(8) . ?
F13 C16 1.358(8) . ?
F14 C17 1.337(9) . ?
F15 C18 1.357(7) . ?
F16 C20 1.363(7) . ?
F17 C21 1.368(8) . ?
F18 C22 1.346(8) . ?
F19 C23 1.349(8) . ?
F20 C24 1.353(7) . ?
N C73 1.273(17) . ?
N C77 1.28(2) . ?
N C73' 1.373(15) . ?
N C77' 1.386(19) . ?
C1 C6 1.386(8) . ?
C1 C2 1.390(8) . ?
C2 C3 1.380(8) . ?
C3 C4 1.376(9) . ?
C4 C5 1.374(8) . ?
C5 C6 1.392(8) . ?
C7 C12 1.372(9) . ?
C7 C8 1.411(9) . ?
C8 C9 1.368(10) . ?
C9 C10 1.369(13) . ?
C10 C11 1.371(13) . ?
C11 C12 1.418(9) . ?
C13 C18 1.383(9) . ?
C13 C14 1.393(9) . ?
C14 C15 1.382(11) . ?
C15 C16 1.353(12) . ?
C16 C17 1.370(11) . ?
C17 C18 1.398(9) . ?
C19 C24 1.390(9) . ?
C19 C20 1.401(8) . ?
C20 C21 1.377(10) . ?
C21 C22 1.370(10) . ?
C22 C23 1.378(10) . ?
C23 C24 1.377(10) . ?
C25 C30 1.397(8) . ?
C25 C26 1.400(7) . ?
C26 C27 1.387(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.406(8) . ?
C31 C32 1.406(7) . ?
C32 C33 1.394(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.372(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.372(10) . ?
C37 C42 1.403(9) . ?
C38 C39 1.394(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.356(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.397(9) . ?
C43 C48 1.400(10) . ?
C44 C45 1.413(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.367(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.369(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.382(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.392(8) . ?
C49 C50 1.410(8) . ?
C50 C51 1.410(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.372(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.386(8) . ?
C55 C60 1.397(8) . ?
C56 C57 1.388(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.387(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.388(8) . ?
C61 C66 1.394(8) . ?
C62 C63 1.391(8) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.376(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.383(8) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.400(8) . ?
C67 C68 1.409(7) . ?
C68 C69 1.391(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.372(10) . ?
C69 H69 0.9500 . ?
C70 C71 1.373(10) . ?
C70 H70 0.9500 . ?
C71 C72 1.377(9) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C75 C76' 1.32(2) . ?
C75 C74' 1.353(18) . ?
C75 C76 1.38(2) . ?
C75 C74 1.432(19) . ?
C75 H75 0.9500 . ?
C73 C74 1.37(2) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C76 C77 1.35(3) . ?
C76 H76 0.9500 . ?
C77 H77 0.9500 . ?
C73' C74' 1.38(2) . ?
C73' H73' 0.9500 . ?
C74' H74' 0.9500 . ?
C76' C77' 1.39(3) . ?
C76' H76' 0.9500 . ?
C77' H77' 0.9500 . ?
