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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/41/4324136.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_4324136
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            'C77.7 H50.9 Cl0.4 F20 O P4 Pd Pt2'
_chemical_formula_weight         2015.12
_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_creation_method           SHELXL-97
_cell_angle_alpha                95.649(3)
_cell_angle_beta                 96.502(3)
_cell_angle_gamma                108.579(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8043(19)
_cell_length_b                   15.666(3)
_cell_length_c                   21.543(4)
_cell_measurement_reflns_used    1010
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      4.01
_cell_volume                     3713.5(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'bruker smart'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20596
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_T_max  0.7040
_exptl_absorpt_correction_T_min  0.3564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             1948
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.316
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         12951
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0534P)²+11.9051P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                10579
_reflns_number_total             12951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101934t_si_001_2.cif
_cod_data_source_block           6
_cod_original_cell_volume        3713.5(11)
_cod_original_formula_sum        'C77.70 H50.90 Cl0.40 F20 O P4 Pd Pt2'
_cod_database_code               4324136
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 0.70022(3) -0.05272(2) 0.719678(13) 0.01745(9) Uani 1 1 d . . .
Pt2 Pt 1.10629(3) 0.37350(2) 0.805710(14) 0.01889(9) Uani 1 1 d . . .
Pd Pd 0.95122(5) 0.18760(4) 0.78309(3) 0.01651(14) Uani 1 1 d . . .
P1 P 0.83148(18) 0.04665(14) 0.80537(9) 0.0169(4) Uani 1 1 d . . .
P2 P 1.05426(18) 0.26419(14) 0.87543(9) 0.0175(4) Uani 1 1 d . . .
P3 P 0.83125(18) 0.00482(14) 0.65283(9) 0.0176(4) Uani 1 1 d . . .
P4 P 0.87814(18) 0.15437(14) 0.67368(9) 0.0187(4) Uani 1 1 d . . .
F1 F 0.4938(4) 0.0048(3) 0.7878(2) 0.0318(12) Uani 1 1 d . . .
F2 F 0.3419(5) -0.0795(4) 0.8624(3) 0.0454(14) Uani 1 1 d . . .
F3 F 0.3380(5) -0.2451(4) 0.8926(2) 0.0495(16) Uani 1 1 d . . .
F4 F 0.4928(5) -0.3246(4) 0.8477(2) 0.0449(15) Uani 1 1 d . . .
F5 F 0.6500(4) -0.2387(3) 0.7747(2) 0.0324(12) Uani 1 1 d . . .
F6 F 0.6999(5) -0.2328(4) 0.6305(3) 0.0505(15) Uani 1 1 d . . .
F7 F 0.5298(7) -0.3511(5) 0.5422(3) 0.084(2) Uani 1 1 d . . .
F8 F 0.3096(7) -0.3330(5) 0.5140(3) 0.087(3) Uani 1 1 d . . .
F9 F 0.2671(5) -0.1856(5) 0.5698(3) 0.072(2) Uani 1 1 d . . .
F10 F 0.4379(5) -0.0628(4) 0.6556(3) 0.0474(15) Uani 1 1 d . . .
F11 F 1.0419(5) 0.5536(3) 0.8225(2) 0.0346(12) Uani 1 1 d . . .
F12 F 1.1226(6) 0.7144(4) 0.7803(3) 0.0478(15) Uani 1 1 d . . .
F13 F 1.2892(6) 0.7431(4) 0.7017(3) 0.0507(16) Uani 1 1 d . . .
F14 F 1.3798(5) 0.6088(4) 0.6665(3) 0.0495(15) Uani 1 1 d . . .
F15 F 1.3029(5) 0.4479(3) 0.7092(2) 0.0362(12) Uani 1 1 d . . .
F16 F 1.3045(5) 0.5202(4) 0.9112(2) 0.0399(13) Uani 1 1 d . . .
F17 F 1.5382(5) 0.5444(4) 0.9515(3) 0.0572(17) Uani 1 1 d . . .
F18 F 1.6420(5) 0.4244(5) 0.9037(3) 0.0621(18) Uani 1 1 d . . .
F19 F 1.5128(5) 0.2873(4) 0.8107(3) 0.0494(15) Uani 1 1 d . . .
F20 F 1.2832(4) 0.2666(3) 0.7663(2) 0.0321(12) Uani 1 1 d . . .
O O 0.8531(6) 0.3676(4) 0.7520(3) 0.0361(15) Uani 1 1 d . . .
C1 C 0.5826(7) -0.1120(6) 0.7784(4) 0.0232(18) Uani 1 1 d . . .
C2 C 0.4988(8) -0.0763(6) 0.8012(4) 0.029(2) Uani 1 1 d . . .
C3 C 0.4190(8) -0.1193(6) 0.8411(4) 0.033(2) Uani 1 1 d . . .
C4 C 0.4173(8) -0.2025(7) 0.8561(4) 0.034(2) Uani 1 1 d . . .
C5 C 0.4944(8) -0.2419(6) 0.8335(4) 0.033(2) Uani 1 1 d . . .
C6 C 0.5762(8) -0.1959(6) 0.7956(4) 0.0245(18) Uani 1 1 d . . .
C7 C 0.5769(7) -0.1434(6) 0.6484(4) 0.0254(19) Uani 1 1 d . . .
C8 C 0.5930(9) -0.2184(7) 0.6174(4) 0.039(2) Uani 1 1 d . . .
C9 C 0.5055(12) -0.2801(7) 0.5706(5) 0.056(3) Uani 1 1 d . . .
C10 C 0.3982(10) -0.2692(9) 0.5559(4) 0.056(4) Uani 1 1 d . . .
C11 C 0.3759(9) -0.1962(8) 0.5846(4) 0.047(3) Uani 1 1 d . . .
C12 C 0.4649(8) -0.1352(7) 0.6296(4) 0.037(2) Uani 1 1 d . . .
C13 C 1.1679(7) 0.4936(6) 0.7678(4) 0.0242(18) Uani 1 1 d . . .
C14 C 1.1267(8) 0.5643(6) 0.7836(4) 0.0257(19) Uani 1 1 d . . .
C15 C 1.1659(9) 0.6474(6) 0.7632(4) 0.031(2) Uani 1 1 d . . .
C16 C 1.2502(9) 0.6617(6) 0.7230(4) 0.037(2) Uani 1 1 d . . .
C17 C 1.2958(9) 0.5948(6) 0.7054(4) 0.036(2) Uani 1 1 d . . .
C18 C 1.2556(8) 0.5116(6) 0.7277(4) 0.0278(19) Uani 1 1 d . . .
C19 C 1.2843(7) 0.3925(5) 0.8378(3) 0.0200(17) Uani 1 1 d . . .
C20 C 1.3530(8) 0.4617(6) 0.8840(4) 0.0253(19) Uani 1 1 d . . .
C21 C 1.4749(8) 0.4751(6) 0.9059(4) 0.037(2) Uani 1 1 d . . .
C22 C 1.5258(8) 0.4156(7) 0.8812(5) 0.041(2) Uani 1 1 d . . .
C23 C 1.4618(8) 0.3465(6) 0.8350(4) 0.033(2) Uani 1 1 d . . .
C24 C 1.3441(8) 0.3371(6) 0.8138(4) 0.0241(18) Uani 1 1 d . . .
C25 C 0.9269(7) -0.0097(5) 0.8439(3) 0.0175(16) Uani 1 1 d . . .
C26 C 0.9911(7) 0.0251(6) 0.9057(4) 0.0219(18) Uani 1 1 d . . .
H26 H 0.9823 0.0773 0.9282 0.026 Uiso 1 1 calc R . .
C27 C 1.0664(7) -0.0169(6) 0.9330(4) 0.027(2) Uani 1 1 d . . .
H27 H 1.1087 0.0063 0.9746 0.032 Uiso 1 1 calc R . .
C28 C 1.0810(8) -0.0920(6) 0.9009(4) 0.031(2) Uani 1 1 d . . .
H28 H 1.1353 -0.1189 0.9199 0.037 Uiso 1 1 calc R . .
C29 C 1.0178(9) -0.1284(7) 0.8417(4) 0.036(2) Uani 1 1 d . . .
H29 H 1.0271 -0.1810 0.8200 0.043 Uiso 1 1 calc R . .
C30 C 0.9397(8) -0.0877(6) 0.8135(4) 0.0271(19) Uani 1 1 d . . .
H30 H 0.8945 -0.1138 0.7729 0.033 Uiso 1 1 calc R . .
C31 C 0.7521(7) 0.0732(5) 0.8692(3) 0.0202(17) Uani 1 1 d . . .
C32 C 0.7171(7) 0.1509(6) 0.8717(4) 0.0229(18) Uani 1 1 d . . .
H32 H 0.7351 0.1902 0.8406 0.027 Uiso 1 1 calc R . .
C33 C 0.6561(8) 0.1701(7) 0.9198(4) 0.032(2) Uani 1 1 d . . .
H33 H 0.6309 0.2221 0.9213 0.038 Uiso 1 1 calc R . .
C34 C 0.6319(8) 0.1133(7) 0.9657(4) 0.033(2) Uani 1 1 d . . .
H34 H 0.5933 0.1279 0.9996 0.040 Uiso 1 1 calc R . .
C35 C 0.6637(7) 0.0358(6) 0.9624(4) 0.028(2) Uani 1 1 d . . .
H35 H 0.6445 -0.0039 0.9932 0.033 Uiso 1 1 calc R . .
C36 C 0.7236(7) 0.0157(5) 0.9143(3) 0.0208(17) Uani 1 1 d . . .
H36 H 0.7453 -0.0378 0.9122 0.025 Uiso 1 1 calc R . .
C37 C 1.1772(7) 0.2348(5) 0.9150(4) 0.0214(17) Uani 1 1 d . . .
C38 C 1.2160(8) 0.1707(6) 0.8818(4) 0.029(2) Uani 1 1 d . . .
H38 H 1.1748 0.1411 0.8411 0.035 Uiso 1 1 calc R . .
C39 C 1.3159(8) 0.1507(7) 0.9091(5) 0.038(2) Uani 1 1 d . . .
H39 H 1.3445 0.1084 0.8867 0.045 Uiso 1 1 calc R . .
C40 C 1.3727(9) 0.1934(7) 0.9692(6) 0.050(3) Uani 1 1 d . . .
H40 H 1.4395 0.1789 0.9884 0.060 Uiso 1 1 calc R . .
C41 C 1.3343(9) 0.2554(7) 1.0009(5) 0.045(3) Uani 1 1 d . . .
H41 H 1.3746 0.2839 1.0421 0.054 Uiso 1 1 calc R . .
C42 C 1.2378(8) 0.2776(6) 0.9744(4) 0.037(2) Uani 1 1 d . . .
H42 H 1.2129 0.3222 0.9967 0.044 Uiso 1 1 calc R . .
C43 C 0.9846(7) 0.3074(6) 0.9362(4) 0.0232(18) Uani 1 1 d . . .
C44 C 0.9409(7) 0.3786(5) 0.9285(4) 0.0245(19) Uani 1 1 d . . .
H44 H 0.9520 0.4075 0.8918 0.029 Uiso 1 1 calc R . .
C45 C 0.8806(8) 0.4087(6) 0.9737(4) 0.028(2) Uani 1 1 d . . .
H45 H 0.8506 0.4574 0.9678 0.034 Uiso 1 1 calc R . .
C46 C 0.8654(8) 0.3671(6) 1.0268(4) 0.034(2) Uani 1 1 d . . .
H46 H 0.8244 0.3873 1.0575 0.041 Uiso 1 1 calc R . .
C47 C 0.9080(9) 0.2974(6) 1.0362(4) 0.038(2) Uani 1 1 d . . .
H47 H 0.8977 0.2702 1.0736 0.045 Uiso 1 1 calc R . .
C48 C 0.9667(8) 0.2658(6) 0.9912(4) 0.031(2) Uani 1 1 d . . .
H48 H 0.9946 0.2163 0.9975 0.037 Uiso 1 1 calc R . .
C49 C 0.7839(7) -0.0237(5) 0.5678(3) 0.0213(17) Uani 1 1 d . . .
C50 C 0.6727(7) -0.0172(6) 0.5428(4) 0.0244(18) Uani 1 1 d . . .
H50 H 0.6210 -0.0044 0.5704 0.029 Uiso 1 1 calc R . .
C51 C 0.6377(7) -0.0290(6) 0.4789(4) 0.028(2) Uani 1 1 d . . .
H51 H 0.5636 -0.0220 0.4624 0.034 Uiso 1 1 calc R . .
C52 C 0.7103(7) -0.0512(6) 0.4383(4) 0.030(2) Uani 1 1 d . . .
H52 H 0.6854 -0.0597 0.3940 0.036 Uiso 1 1 calc R . .
C53 C 0.8181(7) -0.0610(6) 0.4617(4) 0.0267(19) Uani 1 1 d . . .
H53 H 0.8664 -0.0775 0.4335 0.032 Uiso 1 1 calc R . .
C54 C 0.8571(7) -0.0467(6) 0.5271(4) 0.0238(18) Uani 1 1 d . . .
H54 H 0.9320 -0.0526 0.5434 0.029 Uiso 1 1 calc R . .
C55 C 0.9756(7) -0.0143(5) 0.6698(3) 0.0198(17) Uani 1 1 d . . .
C56 C 1.0812(7) 0.0520(6) 0.7007(3) 0.0235(18) Uani 1 1 d . . .
H56 H 1.0834 0.1132 0.7097 0.028 Uiso 1 1 calc R . .
C57 C 1.1846(8) 0.0293(6) 0.7186(4) 0.030(2) Uani 1 1 d . . .
H57 H 1.2565 0.0748 0.7401 0.036 Uiso 1 1 calc R . .
C58 C 1.1817(8) -0.0593(7) 0.7051(4) 0.031(2) Uani 1 1 d . . .
H58 H 1.2512 -0.0751 0.7181 0.037 Uiso 1 1 calc R . .
C59 C 1.0790(8) -0.1247(7) 0.6730(4) 0.032(2) Uani 1 1 d . . .
H59 H 1.0787 -0.1850 0.6619 0.038 Uiso 1 1 calc R . .
C60 C 0.9755(7) -0.1031(6) 0.6565(4) 0.0256(19) Uani 1 1 d . . .
H60 H 0.9037 -0.1495 0.6359 0.031 Uiso 1 1 calc R . .
C61 C 0.9731(7) 0.2042(5) 0.6166(4) 0.0205(17) Uani 1 1 d . . .
C62 C 1.0918(7) 0.2600(6) 0.6386(4) 0.0254(19) Uani 1 1 d . . .
H62 H 1.1206 0.2736 0.6827 0.031 Uiso 1 1 calc R . .
C63 C 1.1675(8) 0.2955(6) 0.5964(4) 0.032(2) Uani 1 1 d . . .
H63 H 1.2483 0.3336 0.6116 0.038 Uiso 1 1 calc R . .
C64 C 1.1267(8) 0.2763(6) 0.5324(4) 0.030(2) Uani 1 1 d . . .
H64 H 1.1801 0.3001 0.5037 0.035 Uiso 1 1 calc R . .
C65 C 1.0080(8) 0.2221(6) 0.5097(4) 0.0280(19) Uani 1 1 d . . .
H65 H 0.9796 0.2100 0.4656 0.034 Uiso 1 1 calc R . .
C66 C 0.9312(7) 0.1859(6) 0.5517(4) 0.0226(18) Uani 1 1 d . . .
H66 H 0.8500 0.1485 0.5364 0.027 Uiso 1 1 calc R . .
C67 C 0.7359(7) 0.1778(5) 0.6573(3) 0.0211(17) Uani 1 1 d . . .
C68 C 0.6420(7) 0.1422(6) 0.6921(4) 0.0243(18) Uani 1 1 d . . .
H68 H 0.6482 0.0991 0.7192 0.029 Uiso 1 1 calc R . .
C69 C 0.5429(8) 0.1684(6) 0.6875(4) 0.029(2) Uani 1 1 d . . .
H69 H 0.4806 0.1432 0.7114 0.034 Uiso 1 1 calc R . .
C70 C 0.5311(8) 0.2303(6) 0.6493(4) 0.034(2) Uani 1 1 d . . .
H70 H 0.4614 0.2484 0.6467 0.040 Uiso 1 1 calc R . .
C71 C 0.6215(9) 0.2663(7) 0.6143(4) 0.040(2) Uani 1 1 d . . .
H71 H 0.6134 0.3090 0.5872 0.048 Uiso 1 1 calc R . .
C72 C 0.7245(8) 0.2406(6) 0.6182(4) 0.031(2) Uani 1 1 d . . .
H72 H 0.7866 0.2661 0.5942 0.038 Uiso 1 1 calc R . .
C73 C 0.9438(8) 0.3643(6) 0.7716(4) 0.0269(19) Uani 1 1 d . . .
C74 C 0.7890(19) 0.6221(14) 0.8555(6) 0.098(3) Uani 0.75 1 d PD . .
H74A H 0.7467 0.6015 0.8907 0.147 Uiso 0.75 1 calc PR . .
H74B H 0.8020 0.6871 0.8553 0.147 Uiso 0.75 1 calc PR . .
H74C H 0.8673 0.6123 0.8604 0.147 Uiso 0.75 1 calc PR . .
C75 C 0.7126(16) 0.5683(13) 0.7931(6) 0.098(3) Uani 0.75 1 d PD . .
H75A H 0.6993 0.5026 0.7934 0.118 Uiso 0.75 1 calc PR . .
H75B H 0.6327 0.5768 0.7888 0.118 Uiso 0.75 1 calc PR . .
C76 C 0.7748(15) 0.5992(13) 0.7371(6) 0.098(3) Uani 0.75 1 d PD . .
H76A H 0.7960 0.6661 0.7404 0.118 Uiso 0.75 1 calc PR . .
H76B H 0.8513 0.5855 0.7404 0.118 Uiso 0.75 1 calc PR . .
C77 C 0.7040(15) 0.5580(13) 0.6735(6) 0.098(3) Uani 0.75 1 d PD . .
H77A H 0.7571 0.5368 0.6480 0.118 Uiso 0.75 1 calc PR . .
H77B H 0.6851 0.6069 0.6532 0.118 Uiso 0.75 1 calc PR . .
C78 C 0.5885(15) 0.4808(12) 0.6690(7) 0.098(3) Uani 0.75 1 d PD . .
H78A H 0.5413 0.4952 0.7012 0.118 Uiso 0.75 1 calc PR . .
H78B H 0.6068 0.4254 0.6778 0.118 Uiso 0.75 1 calc PR . .
C79 C 0.5115(15) 0.4623(13) 0.6019(8) 0.098(3) Uani 0.75 1 d PD . .
H79A H 0.4409 0.4072 0.5988 0.147 Uiso 0.75 1 calc PR . .
H79B H 0.5608 0.4538 0.5697 0.147 Uiso 0.75 1 calc PR . .
H79C H 0.4845 0.5141 0.5953 0.147 Uiso 0.75 1 calc PR . .
C80 C 0.964(8) 0.545(4) 0.5694(15) 0.10(3) Uiso 0.20 1 d PD . .
H80A H 1.0226 0.6071 0.5841 0.124 Uiso 0.20 1 calc PR . .
H80B H 0.8824 0.5501 0.5610 0.124 Uiso 0.20 1 calc PR . .
Cl1 Cl 1.0000 0.5000 0.5000 0.251(12) Uiso 0.40 2 d SPD . .
Cl2 Cl 0.968(5) 0.477(4) 0.6278(9) 0.251(12) Uiso 0.20 1 d PD . .
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pt1 C7 85.3(3) . . ?
C1 Pt1 P3 176.6(2) . . ?
C7 Pt1 P3 92.9(2) . . ?
C1 Pt1 P1 90.9(2) . . ?
C7 Pt1 P1 176.2(2) . . ?
P3 Pt1 P1 90.91(7) . . ?
C73 Pt2 C19 175.1(3) . . ?
C73 Pt2 C13 88.2(3) . . ?
C19 Pt2 C13 86.9(3) . . ?
C73 Pt2 P2 97.3(2) . . ?
C19 Pt2 P2 87.5(2) . . ?
C13 Pt2 P2 164.2(2) . . ?
C73 Pt2 Pd 69.3(3) . . ?
C19 Pt2 Pd 114.7(2) . . ?
C13 Pt2 Pd 145.9(2) . . ?
P2 Pt2 Pd 49.12(5) . . ?
P2 Pd P1 105.51(7) . . ?
P2 Pd P4 160.10(8) . . ?
P1 Pd P4 94.37(7) . . ?
P2 Pd Pt2 53.78(5) . . ?
P1 Pd Pt2 158.63(5) . . ?
P4 Pd Pt2 106.35(5) . . ?
C25 P1 C31 102.0(3) . . ?
C25 P1 Pd 109.8(2) . . ?
C31 P1 Pd 105.5(3) . . ?
C25 P1 Pt1 109.7(3) . . ?
C31 P1 Pt1 112.7(3) . . ?
Pd P1 Pt1 116.11(8) . . ?
C37 P2 C43 107.0(4) . . ?
C37 P2 Pd 121.2(3) . . ?
C43 P2 Pd 123.0(3) . . ?
C37 P2 Pt2 116.4(3) . . ?
C43 P2 Pt2 108.3(3) . . ?
Pd P2 Pt2 77.10(6) . . ?
C49 P3 C55 106.8(4) . . ?
C49 P3 P4 105.8(3) . . ?
C55 P3 P4 104.2(3) . . ?
C49 P3 Pt1 120.2(3) . . ?
C55 P3 Pt1 113.3(2) . . ?
P4 P3 Pt1 105.12(10) . . ?
C61 P4 C67 107.3(4) . . ?
C61 P4 P3 107.2(3) . . ?
C67 P4 P3 106.2(3) . . ?
C61 P4 Pd 121.1(3) . . ?
C67 P4 Pd 110.2(3) . . ?
P3 P4 Pd 103.95(9) . . ?
C6 C1 C2 114.2(8) . . ?
C6 C1 Pt1 121.0(6) . . ?
C2 C1 Pt1 124.7(6) . . ?
F1 C2 C1 120.8(7) . . ?
F1 C2 C3 116.1(8) . . ?
C1 C2 C3 123.0(8) . . ?
F2 C3 C4 120.9(8) . . ?
F2 C3 C2 119.6(9) . . ?
C4 C3 C2 119.5(9) . . ?
F3 C4 C5 120.6(9) . . ?
F3 C4 C3 119.5(9) . . ?
C5 C4 C3 119.9(8) . . ?
F4 C5 C4 120.3(8) . . ?
F4 C5 C6 120.3(9) . . ?
C4 C5 C6 119.4(9) . . ?
F5 C6 C1 119.7(7) . . ?
F5 C6 C5 116.4(8) . . ?
C1 C6 C5 123.9(8) . . ?
C8 C7 C12 113.7(8) . . ?
C8 C7 Pt1 124.8(7) . . ?
C12 C7 Pt1 121.5(7) . . ?
F6 C8 C7 119.4(8) . . ?
F6 C8 C9 117.4(10) . . ?
C7 C8 C9 123.2(11) . . ?
C10 C9 F7 121.0(11) . . ?
C10 C9 C8 119.9(11) . . ?
F7 C9 C8 119.0(12) . . ?
C9 C10 F8 119.9(13) . . ?
C9 C10 C11 120.1(10) . . ?
F8 C10 C11 119.9(12) . . ?
F9 C11 C10 119.9(10) . . ?
F9 C11 C12 121.4(12) . . ?
C10 C11 C12 118.7(11) . . ?
F10 C12 C11 115.8(10) . . ?
F10 C12 C7 119.8(8) . . ?
C11 C12 C7 124.4(11) . . ?
C14 C13 C18 114.8(8) . . ?
C14 C13 Pt2 120.4(6) . . ?
C18 C13 Pt2 124.7(6) . . ?
F11 C14 C15 116.1(8) . . ?
F11 C14 C13 119.2(7) . . ?
C15 C14 C13 124.6(8) . . ?
F12 C15 C14 122.1(8) . . ?
F12 C15 C16 119.2(8) . . ?
C14 C15 C16 118.7(8) . . ?
F13 C16 C17 120.2(9) . . ?
F13 C16 C15 119.6(8) . . ?
C17 C16 C15 120.1(8) . . ?
F14 C17 C16 120.4(8) . . ?
F14 C17 C18 119.7(9) . . ?
C16 C17 C18 119.9(9) . . ?
F15 C18 C17 117.9(8) . . ?
F15 C18 C13 120.3(8) . . ?
C17 C18 C13 121.9(8) . . ?
C20 C19 C24 114.9(7) . . ?
C20 C19 Pt2 122.5(6) . . ?
C24 C19 Pt2 122.5(6) . . ?
F16 C20 C19 120.4(7) . . ?
F16 C20 C21 116.9(8) . . ?
C19 C20 C21 122.7(8) . . ?
F17 C21 C22 121.2(8) . . ?
F17 C21 C20 120.2(9) . . ?
C22 C21 C20 118.6(8) . . ?
C23 C22 C21 120.9(9) . . ?
C23 C22 F18 119.3(10) . . ?
C21 C22 F18 119.8(9) . . ?
C22 C23 F19 120.6(8) . . ?
C22 C23 C24 118.7(9) . . ?
F19 C23 C24 120.7(8) . . ?
C23 C24 F20 116.6(8) . . ?
C23 C24 C19 124.2(8) . . ?
F20 C24 C19 119.2(7) . . ?
C30 C25 C26 118.1(7) . . ?
C30 C25 P1 120.9(6) . . ?
C26 C25 P1 121.0(6) . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C26 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.5(8) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.6(9) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 121.0(8) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C36 C31 C32 119.6(7) . . ?
C36 C31 P1 120.5(6) . . ?
C32 C31 P1 119.9(6) . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 119.9(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.4(8) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.0(8) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 120.4(8) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C42 C37 C38 119.8(8) . . ?
C42 C37 P2 122.3(7) . . ?
C38 C37 P2 117.7(6) . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 119.1(10) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 120.9(9) . . ?
C41 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C40 C41 C42 120.8(10) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 119.8(9) . . ?
C41 C42 H42 120.1 . . ?
C37 C42 H42 120.1 . . ?
C44 C43 C48 118.1(8) . . ?
C44 C43 P2 121.0(6) . . ?
C48 C43 P2 120.8(6) . . ?
C43 C44 C45 121.2(8) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C46 C45 C44 119.1(8) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 121.3(9) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C46 C47 C48 120.3(8) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C47 C48 C43 120.0(8) . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
C54 C49 C50 119.5(7) . . ?
C54 C49 P3 122.4(6) . . ?
C50 C49 P3 118.0(6) . . ?
C51 C50 C49 120.6(8) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 120.1(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.3(8) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C49 C54 C53 118.9(7) . . ?
C49 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C56 C55 C60 118.6(7) . . ?
C56 C55 P3 123.9(6) . . ?
C60 C55 P3 117.2(6) . . ?
C55 C56 C57 120.3(8) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.8(8) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.2(9) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C55 120.8(8) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C62 C61 C66 119.5(7) . . ?
C62 C61 P4 118.5(6) . . ?
C66 C61 P4 121.9(6) . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.6(8) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C63 C64 C65 120.2(8) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 119.7(8) . . ?
C66 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C65 C66 C61 120.1(8) . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C72 C67 C68 118.3(8) . . ?
C72 C67 P4 121.5(6) . . ?
C68 C67 P4 119.6(6) . . ?
C69 C68 C67 121.0(8) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C68 C69 C70 121.2(8) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 H69 119.4 . . ?
C69 C70 C71 119.2(8) . . ?
C69 C70 H70 120.4 . . ?
C71 C70 H70 120.4 . . ?
C70 C71 C72 120.8(9) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C67 C72 C71 119.6(8) . . ?
C67 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
O C73 Pt2 173.4(8) . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 C74 111.1(9) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C77 C76 C75 116.1(8) . . ?
C77 C76 H76A 108.3 . . ?
C75 C76 H76A 108.3 . . ?
C77 C76 H76B 108.3 . . ?
C75 C76 H76B 108.3 . . ?
H76A C76 H76B 107.4 . . ?
C76 C77 C78 118.5(8) . . ?
C76 C77 H77A 107.7 . . ?
C78 C77 H77A 107.7 . . ?
C76 C77 H77B 107.7 . . ?
C78 C77 H77B 107.7 . . ?
H77A C77 H77B 107.1 . . ?
C77 C78 C79 111.3(9) . . ?
C77 C78 H78A 109.4 . . ?
C79 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
C79 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C78 C79 H79A 109.5 . . ?
C78 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C78 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cl2 C80 Cl1 110.9(9) . . ?
Cl2 C80 H80A 109.5 . . ?
Cl1 C80 H80A 109.5 . . ?
Cl2 C80 H80B 109.5 . . ?
Cl1 C80 H80B 109.5 . . ?
H80A C80 H80B 108.1 . . ?
C80 Cl1 C80 180.0(12) . 2_766 ?
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 C1 2.048(8) . ?
Pt1 C7 2.059(8) . ?
Pt1 P3 2.270(2) . ?
Pt1 P1 2.341(2) . ?
Pt2 C73 1.929(9) . ?
Pt2 C19 2.053(8) . ?
Pt2 C13 2.073(8) . ?
Pt2 P2 2.369(2) . ?
Pt2 Pd 2.8621(8) . ?
Pd P2 2.220(2) . ?
Pd P1 2.340(2) . ?
Pd P4 2.363(2) . ?
P1 C25 1.817(8) . ?
P1 C31 1.837(8) . ?
P2 C37 1.807(8) . ?
P2 C43 1.809(8) . ?
P3 C49 1.821(8) . ?
P3 C55 1.826(8) . ?
P3 P4 2.215(3) . ?
P4 C61 1.823(8) . ?
P4 C67 1.834(8) . ?
F1 C2 1.347(10) . ?
F2 C3 1.352(10) . ?
F3 C4 1.346(9) . ?
F4 C5 1.355(10) . ?
F5 C6 1.346(9) . ?
F6 C8 1.355(12) . ?
F7 C9 1.342(14) . ?
F8 C10 1.360(11) . ?
F9 C11 1.353(13) . ?
F10 C12 1.359(12) . ?
F11 C14 1.359(10) . ?
F12 C15 1.345(10) . ?
F13 C16 1.356(9) . ?
F14 C17 1.349(10) . ?
F15 C18 1.340(10) . ?
F16 C20 1.347(10) . ?
F17 C21 1.345(10) . ?
F18 C22 1.361(10) . ?
F19 C23 1.352(10) . ?
F20 C24 1.375(9) . ?
O C73 1.125(10) . ?
C1 C6 1.382(12) . ?
C1 C2 1.394(12) . ?
C2 C3 1.405(12) . ?
C3 C4 1.368(14) . ?
C4 C5 1.358(13) . ?
C5 C6 1.403(12) . ?
C7 C8 1.371(13) . ?
C7 C12 1.388(13) . ?
C8 C9 1.399(14) . ?
C9 C10 1.339(18) . ?
C10 C11 1.360(17) . ?
C11 C12 1.379(13) . ?
C13 C14 1.374(12) . ?
C13 C18 1.401(12) . ?
C14 C15 1.369(11) . ?
C15 C16 1.371(13) . ?
C16 C17 1.363(13) . ?
C17 C18 1.391(12) . ?
C19 C20 1.366(11) . ?
C19 C24 1.379(11) . ?
C20 C21 1.404(12) . ?
C21 C22 1.359(14) . ?
C22 C23 1.352(14) . ?
C23 C24 1.369(12) . ?
C25 C30 1.389(11) . ?
C25 C26 1.417(11) . ?
C26 C27 1.378(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.385(11) . ?
C31 C32 1.403(11) . ?
C32 C33 1.390(11) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.385(12) . ?
C37 C38 1.398(12) . ?
C38 C39 1.395(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.386(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.357(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.387(11) . ?
C43 C48 1.411(11) . ?
C44 C45 1.400(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.371(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.398(11) . ?
C49 C50 1.400(11) . ?
C50 C51 1.367(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.375(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.405(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.389(11) . ?
C55 C60 1.392(11) . ?
C56 C57 1.402(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(13) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(13) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(12) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.393(11) . ?
C61 C66 1.398(11) . ?
C62 C63 1.378(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(12) . ?
C63 H63 0.9500 . ?
C64 C65 1.388(12) . ?
C64 H64 0.9500 . ?
C65 C66 1.386(11) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.384(11) . ?
C67 C68 1.407(11) . ?
C68 C69 1.354(12) . ?
C68 H68 0.9500 . ?
C69 C70 1.362(12) . ?
C69 H69 0.9500 . ?
C70 C71 1.382(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.393(13) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C74 C75 1.532(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.524(9) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.489(8) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.492(9) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.565(9) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 Cl2 1.731(10) . ?
C80 Cl1 1.744(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
Cl1 C80 1.745(10) 2_766 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139135305
