#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:04:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179091 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/53/4305319.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_4305319
loop_
_publ_author_name
'Juan Forniés'
'Consuelo Fortuño'
'Susana Ibáñez'
'Antonio Martín'
_publ_section_title
;
Halide Addition/Abstraction in Phosphido Derivatives: Isolation of the
Thallium and Silver Intermediates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5978
_journal_page_last               5987
_journal_paper_doi               10.1021/ic800294c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C92 H85 Br Cl2 F20 N P4 Pd Pt2'
_chemical_formula_weight         2355.88
_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_creation_method           SHELXL-97
_cell_angle_alpha                110.168(2)
_cell_angle_beta                 97.111(2)
_cell_angle_gamma                100.760(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9946(12)
_cell_length_b                   18.396(2)
_cell_length_c                   24.622(3)
_cell_measurement_temperature    100(2)
_cell_volume                     4495.8(9)
_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 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.1437
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            20849
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.964
_exptl_absorpt_correction_T_max  0.8903
_exptl_absorpt_correction_T_min  0.2628
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.224
_refine_diff_density_min         -3.025
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1099
_refine_ls_number_reflns         15112
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0668
_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)+(0.0350P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1289
_reflns_number_gt                9558
_reflns_number_total             15112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800294c-file001_1.cif
_cod_data_source_block           5
_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        4495.9(9)
_cod_database_code               4305319
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 0.40839(4) 0.56288(3) 0.25511(2) 0.01990(13) Uani 1 1 d . . .
Pt2 Pt 0.69243(4) 0.92042(3) 0.21283(2) 0.02273(14) Uani 1 1 d . . .
Pd Pd 0.53344(8) 0.78157(6) 0.25144(4) 0.0214(2) Uani 1 1 d . . .
P1 P 0.4781(3) 0.64447(19) 0.20319(14) 0.0221(7) Uani 1 1 d . . .
P2 P 0.5339(3) 0.6502(2) 0.34175(14) 0.0246(8) Uani 1 1 d . . .
P3 P 0.5370(3) 0.77128(19) 0.34235(14) 0.0233(8) Uani 1 1 d . . .
P4 P 0.5114(3) 0.8197(2) 0.17035(14) 0.0267(8) Uani 1 1 d . . .
Br Br 0.60548(11) 0.93367(8) 0.30535(6) 0.0301(3) Uani 1 1 d . . .
F1 F 0.5238(7) 0.4325(5) 0.2927(3) 0.043(2) Uani 1 1 d . . .
F2 F 0.4450(9) 0.3432(5) 0.3525(4) 0.060(3) Uani 1 1 d . . .
F3 F 0.2275(8) 0.3497(5) 0.3934(3) 0.058(2) Uani 1 1 d . . .
F4 F 0.0870(7) 0.4498(5) 0.3719(4) 0.058(3) Uani 1 1 d . . .
F5 F 0.1647(6) 0.5395(4) 0.3126(3) 0.0377(19) Uani 1 1 d . . .
F6 F 0.4224(5) 0.3913(4) 0.1604(3) 0.0274(17) Uani 1 1 d . . .
F7 F 0.2524(6) 0.2780(4) 0.0702(3) 0.0329(18) Uani 1 1 d . . .
F8 F 0.0141(6) 0.2973(5) 0.0422(3) 0.047(2) Uani 1 1 d . . .
F9 F -0.0469(6) 0.4326(4) 0.1067(3) 0.038(2) Uani 1 1 d . . .
F10 F 0.1223(5) 0.5478(4) 0.1974(3) 0.0290(17) Uani 1 1 d . . .
F11 F 0.9391(6) 0.9162(4) 0.2947(3) 0.0373(19) Uani 1 1 d . . .
F12 F 1.1607(7) 1.0223(5) 0.3490(3) 0.050(2) Uani 1 1 d . . .
F13 F 1.2001(7) 1.1719(5) 0.3468(4) 0.057(2) Uani 1 1 d . . .
F14 F 1.0147(7) 1.2123(5) 0.2885(4) 0.051(2) Uani 1 1 d . . .
F15 F 0.7965(6) 1.1057(4) 0.2306(3) 0.0347(19) Uani 1 1 d . . .
F16 F 0.8926(6) 0.8315(5) 0.1574(3) 0.039(2) Uani 1 1 d . . .
F17 F 0.6328(6) 0.9907(5) 0.1113(3) 0.041(2) Uani 1 1 d . . .
F18 F 0.7308(7) 0.9768(5) 0.0152(3) 0.049(2) Uani 1 1 d . . .
F19 F 0.9057(7) 0.8919(5) -0.0115(3) 0.054(2) Uani 1 1 d . . .
F20 F 0.9839(7) 0.8181(5) 0.0605(3) 0.049(2) Uani 1 1 d . . .
C1 C 0.3489(10) 0.4897(7) 0.2970(5) 0.024(3) Uani 1 1 d . . .
C2 C 0.4106(12) 0.4370(8) 0.3104(6) 0.031(3) Uani 1 1 d . . .
C3 C 0.3744(14) 0.3921(8) 0.3415(6) 0.039(4) Uani 1 1 d . . .
C4 C 0.2648(16) 0.3944(9) 0.3621(6) 0.044(4) Uani 1 1 d . . .
C5 C 0.1951(13) 0.4443(8) 0.3512(6) 0.038(4) Uani 1 1 d . . .
C6 C 0.2359(12) 0.4910(8) 0.3205(6) 0.036(3) Uani 1 1 d . . .
C7 C 0.2840(10) 0.4767(7) 0.1833(5) 0.026(3) Uani 1 1 d . . .
C8 C 0.3066(10) 0.4071(7) 0.1491(6) 0.025(3) Uani 1 1 d . . .
C9 C 0.2207(10) 0.3463(7) 0.1007(6) 0.026(3) Uani 1 1 d . . .
C10 C 0.1006(10) 0.3545(8) 0.0863(5) 0.026(3) Uani 1 1 d . . .
C11 C 0.0731(10) 0.4245(7) 0.1198(5) 0.021(3) Uani 1 1 d . . .
C12 C 0.1599(10) 0.4827(7) 0.1649(5) 0.023(3) Uani 1 1 d . . .
C13 C 0.8570(10) 1.0059(7) 0.2596(5) 0.018(3) Uani 1 1 d U . .
C14 C 0.9538(11) 0.9884(8) 0.2909(5) 0.029(3) Uani 1 1 d . . .
C15 C 1.0684(11) 1.0433(8) 0.3197(6) 0.033(3) Uani 1 1 d . . .
C16 C 1.0903(11) 1.1171(9) 0.3197(6) 0.038(4) Uani 1 1 d . . .
C17 C 0.9953(12) 1.1401(8) 0.2899(5) 0.029(3) Uani 1 1 d . . .
C18 C 0.8824(11) 1.0837(8) 0.2604(5) 0.033(3) Uani 1 1 d . . .
C19 C 0.7536(10) 0.9126(7) 0.1400(5) 0.016(3) Uani 1 1 d U . .
C20 C 0.8475(11) 0.8687(7) 0.1238(6) 0.030(3) Uani 1 1 d . . .
C21 C 0.7228(11) 0.9464(8) 0.1020(5) 0.028(3) Uani 1 1 d . . .
C22 C 0.7687(12) 0.9410(8) 0.0506(6) 0.035(3) Uani 1 1 d . . .
C23 C 0.8602(12) 0.8965(9) 0.0370(6) 0.039(4) Uani 1 1 d . . .
C24 C 0.8973(12) 0.8609(9) 0.0717(6) 0.041(4) Uani 1 1 d . . .
C25 C 0.3642(10) 0.6128(8) 0.1350(6) 0.028(3) Uani 1 1 d . . .
C26 C 0.2543(10) 0.6406(8) 0.1355(6) 0.029(3) Uani 1 1 d . . .
H26A H 0.2465 0.6803 0.1708 0.035 Uiso 1 1 calc R . .
C27 C 0.1564(11) 0.6128(9) 0.0868(6) 0.044(4) Uani 1 1 d . . .
H27A H 0.0815 0.6316 0.0888 0.053 Uiso 1 1 calc R . .
C28 C 0.1706(13) 0.5566(9) 0.0346(6) 0.045(4) Uani 1 1 d . . .
H28A H 0.1054 0.5380 0.0003 0.054 Uiso 1 1 calc R . .
C29 C 0.2781(12) 0.5271(8) 0.0315(6) 0.038(4) Uani 1 1 d . . .
H29A H 0.2854 0.4881 -0.0043 0.046 Uiso 1 1 calc R . .
C30 C 0.3745(11) 0.5551(8) 0.0811(5) 0.032(3) Uani 1 1 d . . .
H30A H 0.4484 0.5353 0.0789 0.039 Uiso 1 1 calc R . .
C31 C 0.6270(10) 0.6233(7) 0.1826(5) 0.019(3) Uani 1 1 d . . .
C32 C 0.6357(10) 0.5444(7) 0.1577(5) 0.024(3) Uani 1 1 d . . .
H32A H 0.5645 0.5020 0.1512 0.028 Uiso 1 1 calc R . .
C33 C 0.7484(11) 0.5271(8) 0.1421(5) 0.031(3) Uani 1 1 d . . .
H33A H 0.7524 0.4735 0.1223 0.038 Uiso 1 1 calc R . .
C34 C 0.8527(11) 0.5892(8) 0.1559(5) 0.035(4) Uani 1 1 d . . .
H34A H 0.9312 0.5781 0.1482 0.042 Uiso 1 1 calc R . .
C35 C 0.8456(10) 0.6664(8) 0.1805(5) 0.031(3) Uani 1 1 d . . .
H35A H 0.9179 0.7084 0.1876 0.037 Uiso 1 1 calc R . .
C36 C 0.7349(11) 0.6847(8) 0.1954(5) 0.033(3) Uani 1 1 d . . .
H36A H 0.7323 0.7388 0.2143 0.039 Uiso 1 1 calc R . .
C37 C 0.7028(10) 0.6481(8) 0.3522(5) 0.028(3) Uani 1 1 d . . .
C38 C 0.7892(11) 0.6949(8) 0.4038(5) 0.034(3) Uani 1 1 d . . .
H38A H 0.7633 0.7316 0.4353 0.041 Uiso 1 1 calc R . .
C39 C 0.9124(11) 0.6891(8) 0.4102(7) 0.045(4) Uani 1 1 d . . .
H39A H 0.9714 0.7203 0.4461 0.054 Uiso 1 1 calc R . .
C40 C 0.9489(12) 0.6370(8) 0.3633(6) 0.040(4) Uani 1 1 d . . .
H40A H 1.0350 0.6349 0.3663 0.048 Uiso 1 1 calc R . .
C41 C 0.8624(11) 0.5878(8) 0.3120(6) 0.038(4) Uani 1 1 d . . .
H41A H 0.8875 0.5495 0.2813 0.046 Uiso 1 1 calc R . .
C42 C 0.7393(11) 0.5949(8) 0.3058(6) 0.034(3) Uani 1 1 d . . .
H42A H 0.6800 0.5635 0.2700 0.041 Uiso 1 1 calc R . .
C43 C 0.4867(10) 0.6464(7) 0.4091(5) 0.024(3) Uani 1 1 d . . .
C44 C 0.3797(12) 0.6673(8) 0.4263(6) 0.037(3) Uani 1 1 d . . .
H44A H 0.3300 0.6877 0.4034 0.044 Uiso 1 1 calc R . .
C45 C 0.3422(13) 0.6594(9) 0.4764(6) 0.044(4) Uani 1 1 d . . .
H45A H 0.2682 0.6747 0.4875 0.053 Uiso 1 1 calc R . .
C46 C 0.4114(13) 0.6297(10) 0.5096(6) 0.050(4) Uani 1 1 d . . .
H46A H 0.3866 0.6257 0.5443 0.060 Uiso 1 1 calc R . .
C47 C 0.5177(14) 0.6053(10) 0.4933(7) 0.061(5) Uani 1 1 d . . .
H47A H 0.5647 0.5835 0.5160 0.073 Uiso 1 1 calc R . .
C48 C 0.5552(12) 0.6135(9) 0.4425(6) 0.043(4) Uani 1 1 d . . .
H48A H 0.6276 0.5965 0.4308 0.052 Uiso 1 1 calc R . .
C49 C 0.6494(11) 0.8383(7) 0.4092(5) 0.027(3) Uani 1 1 d . . .
C50 C 0.7724(10) 0.8669(7) 0.4035(6) 0.027(3) Uani 1 1 d . . .
H50A H 0.7898 0.8581 0.3652 0.033 Uiso 1 1 calc R . .
C51 C 0.8688(12) 0.9075(8) 0.4523(6) 0.036(3) Uani 1 1 d . . .
H51A H 0.9507 0.9295 0.4480 0.043 Uiso 1 1 calc R . .
C52 C 0.8443(12) 0.9161(8) 0.5084(6) 0.045(4) Uani 1 1 d . . .
H52A H 0.9111 0.9403 0.5423 0.054 Uiso 1 1 calc R . .
C53 C 0.7202(12) 0.8888(8) 0.5143(6) 0.039(4) Uani 1 1 d . . .
H53A H 0.7025 0.8972 0.5525 0.047 Uiso 1 1 calc R . .
C54 C 0.6246(11) 0.8500(7) 0.4654(5) 0.027(3) Uani 1 1 d . . .
H54A H 0.5413 0.8310 0.4698 0.032 Uiso 1 1 calc R . .
C55 C 0.3812(10) 0.7887(8) 0.3508(5) 0.024(3) Uani 1 1 d . . .
C56 C 0.2747(10) 0.7339(7) 0.3150(5) 0.023(3) Uani 1 1 d . . .
H56A H 0.2818 0.6825 0.2910 0.028 Uiso 1 1 calc R . .
C57 C 0.1547(11) 0.7500(8) 0.3122(6) 0.033(3) Uani 1 1 d . . .
H57A H 0.0822 0.7114 0.2860 0.039 Uiso 1 1 calc R . .
C58 C 0.1461(13) 0.8254(9) 0.3496(7) 0.043(4) Uani 1 1 d . . .
H58A H 0.0660 0.8376 0.3508 0.052 Uiso 1 1 calc R . .
C59 C 0.2535(14) 0.8813(9) 0.3842(6) 0.049(4) Uani 1 1 d . . .
H59A H 0.2480 0.9332 0.4079 0.059 Uiso 1 1 calc R . .
C60 C 0.3672(11) 0.8635(8) 0.3851(6) 0.035(3) Uani 1 1 d . . .
H60A H 0.4401 0.9033 0.4099 0.042 Uiso 1 1 calc R . .
C61 C 0.4952(11) 0.7529(7) 0.0953(5) 0.027(3) Uani 1 1 d . . .
C62 C 0.3848(11) 0.7290(7) 0.0513(5) 0.027(3) Uani 1 1 d . . .
H62A H 0.3126 0.7478 0.0612 0.032 Uiso 1 1 calc R . .
C63 C 0.3796(12) 0.6787(7) -0.0060(6) 0.034(3) Uani 1 1 d . . .
H63A H 0.3045 0.6632 -0.0351 0.041 Uiso 1 1 calc R . .
C64 C 0.4871(13) 0.6505(8) -0.0209(6) 0.036(4) Uani 1 1 d . . .
H64A H 0.4838 0.6161 -0.0603 0.044 Uiso 1 1 calc R . .
C65 C 0.5959(12) 0.6721(8) 0.0207(5) 0.035(3) Uani 1 1 d . . .
H65A H 0.6677 0.6530 0.0106 0.042 Uiso 1 1 calc R . .
C66 C 0.5989(12) 0.7227(8) 0.0782(6) 0.034(3) Uani 1 1 d . . .
H66A H 0.6741 0.7374 0.1072 0.041 Uiso 1 1 calc R . .
C67 C 0.3729(11) 0.8615(8) 0.1695(5) 0.026(3) Uani 1 1 d . . .
C68 C 0.2945(10) 0.8593(8) 0.2130(6) 0.032(3) Uani 1 1 d . . .
H68A H 0.3100 0.8327 0.2391 0.039 Uiso 1 1 calc R . .
C69 C 0.1949(11) 0.8982(8) 0.2149(6) 0.036(4) Uani 1 1 d . . .
H69A H 0.1400 0.8960 0.2415 0.043 Uiso 1 1 calc R . .
C70 C 0.1774(12) 0.9385(8) 0.1791(6) 0.037(4) Uani 1 1 d . . .
H70A H 0.1121 0.9661 0.1823 0.044 Uiso 1 1 calc R . .
C71 C 0.2516(11) 0.9407(7) 0.1380(6) 0.031(3) Uani 1 1 d . . .
H71A H 0.2346 0.9674 0.1121 0.038 Uiso 1 1 calc R . .
C72 C 0.3498(11) 0.9040(8) 0.1348(6) 0.031(3) Uani 1 1 d . . .
H72A H 0.4032 0.9082 0.1080 0.037 Uiso 1 1 calc R . .
N N 0.5059(9) 0.8077(6) 0.8178(5) 0.031(3) Uani 1 1 d . . .
C73 C 0.4082(10) 0.7289(7) 0.7907(6) 0.032(3) Uani 1 1 d . . .
H73A H 0.4276 0.6949 0.8126 0.038 Uiso 1 1 calc R . .
H73B H 0.4172 0.7020 0.7496 0.038 Uiso 1 1 calc R . .
C74 C 0.2693(11) 0.7324(7) 0.7898(6) 0.039(4) Uani 1 1 d . . .
H74A H 0.2599 0.7661 0.8295 0.047 Uiso 1 1 calc R . .
H74B H 0.2418 0.7561 0.7613 0.047 Uiso 1 1 calc R . .
C75 C 0.1880(12) 0.6474(8) 0.7715(7) 0.052(4) Uani 1 1 d . . .
H75A H 0.1898 0.6157 0.7301 0.062 Uiso 1 1 calc R . .
H75B H 0.2228 0.6215 0.7970 0.062 Uiso 1 1 calc R . .
C76 C 0.0539(12) 0.6489(10) 0.7772(7) 0.062(5) Uani 1 1 d . . .
H76A H 0.0034 0.5943 0.7664 0.093 Uiso 1 1 calc R . .
H76B H 0.0185 0.6726 0.7508 0.093 Uiso 1 1 calc R . .
H76C H 0.0524 0.6809 0.8181 0.093 Uiso 1 1 calc R . .
C77 C 0.4966(11) 0.8598(8) 0.7827(6) 0.037(4) Uani 1 1 d . . .
H77A H 0.5626 0.9103 0.8034 0.044 Uiso 1 1 calc R . .
H77B H 0.4137 0.8735 0.7836 0.044 Uiso 1 1 calc R . .
C78 C 0.5092(12) 0.8276(8) 0.7185(6) 0.038(4) Uani 1 1 d . . .
H78A H 0.5920 0.8140 0.7163 0.046 Uiso 1 1 calc R . .
H78B H 0.4419 0.7781 0.6963 0.046 Uiso 1 1 calc R . .
C79 C 0.4992(14) 0.8881(9) 0.6909(6) 0.047(4) Uani 1 1 d . . .
H79A H 0.4188 0.9039 0.6962 0.056 Uiso 1 1 calc R . .
H79B H 0.5691 0.9363 0.7127 0.056 Uiso 1 1 calc R . .
C80 C 0.5032(15) 0.8614(11) 0.6272(7) 0.072(6) Uani 1 1 d . . .
H80A H 0.4969 0.9050 0.6135 0.108 Uiso 1 1 calc R . .
H80B H 0.4324 0.8151 0.6047 0.108 Uiso 1 1 calc R . .
H80C H 0.5832 0.8467 0.6212 0.108 Uiso 1 1 calc R . .
C81 C 0.4905(11) 0.8565(8) 0.8794(5) 0.036(4) Uani 1 1 d . . .
H81A H 0.5576 0.9069 0.8954 0.044 Uiso 1 1 calc R . .
H81B H 0.4082 0.8708 0.8758 0.044 Uiso 1 1 calc R . .
C82 C 0.4957(12) 0.8166(8) 0.9235(5) 0.038(4) Uani 1 1 d . . .
H82A H 0.5842 0.8162 0.9368 0.045 Uiso 1 1 calc R . .
H82B H 0.4449 0.7606 0.9047 0.045 Uiso 1 1 calc R . .
C83 C 0.4436(11) 0.8621(8) 0.9766(6) 0.040(4) Uani 1 1 d . . .
H83A H 0.4801 0.9202 0.9889 0.048 Uiso 1 1 calc R . .
H83B H 0.4701 0.8466 1.0101 0.048 Uiso 1 1 calc R . .
C84 C 0.2985(12) 0.8451(9) 0.9625(6) 0.046(4) Uani 1 1 d . . .
H84A H 0.2692 0.8747 0.9977 0.068 Uiso 1 1 calc R . .
H84B H 0.2620 0.7878 0.9505 0.068 Uiso 1 1 calc R . .
H84C H 0.2720 0.8621 0.9302 0.068 Uiso 1 1 calc R . .
C85 C 0.6334(10) 0.7862(7) 0.8198(6) 0.029(3) Uani 1 1 d . . .
H85A H 0.6370 0.7541 0.8448 0.035 Uiso 1 1 calc R . .
H85B H 0.6363 0.7515 0.7793 0.035 Uiso 1 1 calc R . .
C86 C 0.7513(10) 0.8544(7) 0.8427(6) 0.030(3) Uani 1 1 d . . .
H86A H 0.7542 0.8878 0.8844 0.036 Uiso 1 1 calc R . .
H86B H 0.7491 0.8884 0.8192 0.036 Uiso 1 1 calc R . .
C87 C 0.8703(10) 0.8214(8) 0.8385(6) 0.038(4) Uani 1 1 d . . .
H87A H 0.8713 0.7870 0.8618 0.046 Uiso 1 1 calc R . .
H87B H 0.8665 0.7879 0.7968 0.046 Uiso 1 1 calc R . .
C88 C 0.9901(10) 0.8867(7) 0.8610(5) 0.033(3) Uani 1 1 d . . .
H88A H 1.0630 0.8631 0.8576 0.049 Uiso 1 1 calc R . .
H88B H 0.9950 0.9195 0.9025 0.049 Uiso 1 1 calc R . .
H88C H 0.9904 0.9202 0.8374 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.2101(6) 0.8764(4) 0.5204(3) 0.1221(17) Uani 1 1 d . . .
Cl2 Cl 0.1192(6) 0.7745(4) 0.5824(3) 0.1221(17) Uani 1 1 d . . .
C89 C 0.169(2) 0.8722(11) 0.5850(8) 0.090(7) Uani 1 1 d . . .
H89A H 0.1006 0.8997 0.5935 0.108 Uiso 1 1 calc R . .
H89B H 0.2432 0.9014 0.6179 0.108 Uiso 1 1 calc R . .
C90 C 0.807(2) 0.3846(10) 0.3911(8) 0.032(5) Uani 0.50 1 d PD . .
C91 C 0.7958(16) 0.4711(11) 0.4063(6) 0.032(5) Uani 0.50 1 d PD . .
C92 C 0.8383(11) 0.5236(9) 0.4726(6) 0.075(4) Uani 1 1 d D . .
C93 C 0.9808(11) 0.5361(5) 0.4957(7) 0.075(4) Uani 1 1 d D . .
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'
Br Br -0.2901 2.4595 '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 83.9(5) . . ?
C1 Pt1 P2 88.8(4) . . ?
C7 Pt1 P2 172.5(3) . . ?
C1 Pt1 P1 178.0(3) . . ?
C7 Pt1 P1 94.6(4) . . ?
P2 Pt1 P1 92.73(12) . . ?
C19 Pt2 C13 88.4(4) . . ?
C19 Pt2 P4 97.3(3) . . ?
C13 Pt2 P4 172.8(3) . . ?
C19 Pt2 Br 177.3(3) . . ?
C13 Pt2 Br 92.5(3) . . ?
P4 Pt2 Br 81.99(9) . . ?
P3 Pd P1 91.78(12) . . ?
P3 Pd P4 165.86(12) . . ?
P1 Pd P4 99.82(12) . . ?
P3 Pd Br 88.24(9) . . ?
P1 Pd Br 177.41(8) . . ?
P4 Pd Br 80.54(9) . . ?
C25 P1 C31 106.6(5) . . ?
C25 P1 Pd 112.0(4) . . ?
C31 P1 Pd 102.4(4) . . ?
C25 P1 Pt1 108.0(4) . . ?
C31 P1 Pt1 107.5(4) . . ?
Pd P1 Pt1 119.39(13) . . ?
C43 P2 C37 104.6(6) . . ?
C43 P2 P3 107.5(4) . . ?
C37 P2 P3 104.0(4) . . ?
C43 P2 Pt1 117.0(4) . . ?
C37 P2 Pt1 116.3(4) . . ?
P3 P2 Pt1 106.41(16) . . ?
C49 P3 C55 107.8(6) . . ?
C49 P3 P2 104.6(4) . . ?
C55 P3 P2 107.4(4) . . ?
C49 P3 Pd 124.0(4) . . ?
C55 P3 Pd 97.0(4) . . ?
P2 P3 Pd 114.62(16) . . ?
C61 P4 C67 104.5(6) . . ?
C61 P4 Pt2 118.2(4) . . ?
C67 P4 Pt2 110.2(4) . . ?
C61 P4 Pd 124.0(4) . . ?
C67 P4 Pd 108.3(4) . . ?
Pt2 P4 Pd 91.05(12) . . ?
Pt2 Br Pd 80.81(4) . . ?
C2 C1 C6 110.9(11) . . ?
C2 C1 Pt1 127.1(9) . . ?
C6 C1 Pt1 121.9(9) . . ?
C3 C2 F1 116.2(11) . . ?
C3 C2 C1 126.8(12) . . ?
F1 C2 C1 116.9(11) . . ?
C2 C3 F2 121.0(12) . . ?
C2 C3 C4 120.1(14) . . ?
F2 C3 C4 118.9(14) . . ?
F3 C4 C3 120.6(15) . . ?
F3 C4 C5 121.0(14) . . ?
C3 C4 C5 118.4(13) . . ?
F4 C5 C4 120.4(12) . . ?
F4 C5 C6 119.2(13) . . ?
C4 C5 C6 120.4(13) . . ?
F5 C6 C5 117.2(12) . . ?
F5 C6 C1 119.4(12) . . ?
C5 C6 C1 123.4(12) . . ?
C8 C7 C12 112.2(11) . . ?
C8 C7 Pt1 125.2(9) . . ?
C12 C7 Pt1 122.6(9) . . ?
C7 C8 F6 120.1(10) . . ?
C7 C8 C9 125.8(11) . . ?
F6 C8 C9 114.1(10) . . ?
F7 C9 C10 119.7(11) . . ?
F7 C9 C8 121.0(10) . . ?
C10 C9 C8 119.2(11) . . ?
F8 C10 C9 121.6(11) . . ?
F8 C10 C11 121.3(10) . . ?
C9 C10 C11 117.1(11) . . ?
C12 C11 F9 120.6(10) . . ?
C12 C11 C10 121.8(10) . . ?
F9 C11 C10 117.6(10) . . ?
C11 C12 F10 117.7(10) . . ?
C11 C12 C7 123.9(11) . . ?
F10 C12 C7 118.3(10) . . ?
C14 C13 C18 115.1(10) . . ?
C14 C13 Pt2 121.3(9) . . ?
C18 C13 Pt2 123.5(9) . . ?
F11 C14 C15 116.9(12) . . ?
F11 C14 C13 120.6(10) . . ?
C15 C14 C13 122.5(13) . . ?
C16 C15 F12 118.9(11) . . ?
C16 C15 C14 121.1(13) . . ?
F12 C15 C14 120.0(13) . . ?
C15 C16 F13 123.0(13) . . ?
C15 C16 C17 119.6(12) . . ?
F13 C16 C17 117.4(13) . . ?
F14 C17 C18 120.8(12) . . ?
F14 C17 C16 121.0(12) . . ?
C18 C17 C16 118.1(12) . . ?
F15 C18 C17 117.0(13) . . ?
F15 C18 C13 119.6(11) . . ?
C17 C18 C13 123.4(12) . . ?
C21 C19 C20 112.1(10) . . ?
C21 C19 Pt2 128.1(9) . . ?
C20 C19 Pt2 119.8(9) . . ?
F16 C20 C24 116.2(12) . . ?
F16 C20 C19 120.9(11) . . ?
C24 C20 C19 122.9(13) . . ?
C19 C21 F17 119.3(10) . . ?
C19 C21 C22 127.3(13) . . ?
F17 C21 C22 113.4(12) . . ?
F18 C22 C21 122.6(13) . . ?
F18 C22 C23 119.7(12) . . ?
C21 C22 C23 117.7(13) . . ?
C24 C23 F19 122.1(14) . . ?
C24 C23 C22 119.8(11) . . ?
F19 C23 C22 118.1(14) . . ?
C23 C24 F20 121.9(12) . . ?
C23 C24 C20 120.1(13) . . ?
F20 C24 C20 118.0(14) . . ?
C26 C25 C30 117.2(12) . . ?
C26 C25 P1 119.3(10) . . ?
C30 C25 P1 123.3(9) . . ?
C27 C26 C25 123.0(13) . . ?
C26 C27 C28 118.0(13) . . ?
C29 C28 C27 121.5(13) . . ?
C30 C29 C28 119.5(13) . . ?
C29 C30 C25 120.8(12) . . ?
C32 C31 C36 118.8(10) . . ?
C32 C31 P1 119.8(8) . . ?
C36 C31 P1 121.2(9) . . ?
C31 C32 C33 120.6(11) . . ?
C34 C33 C32 118.7(12) . . ?
C35 C34 C33 121.1(11) . . ?
C34 C35 C36 121.0(12) . . ?
C35 C36 C31 119.6(12) . . ?
C38 C37 C42 120.4(11) . . ?
C38 C37 P2 122.9(9) . . ?
C42 C37 P2 116.7(9) . . ?
C39 C38 C37 120.7(13) . . ?
C38 C39 C40 118.7(13) . . ?
C39 C40 C41 121.2(12) . . ?
C42 C41 C40 119.5(13) . . ?
C41 C42 C37 119.4(12) . . ?
C44 C43 C48 117.7(11) . . ?
C44 C43 P2 123.1(10) . . ?
C48 C43 P2 118.9(9) . . ?
C43 C44 C45 121.8(14) . . ?
C46 C45 C44 120.1(13) . . ?
C45 C46 C47 120.6(13) . . ?
C46 C47 C48 119.0(14) . . ?
C43 C48 C47 120.8(12) . . ?
C54 C49 C50 119.3(11) . . ?
C54 C49 P3 122.4(9) . . ?
C50 C49 P3 117.3(9) . . ?
C51 C50 C49 121.3(12) . . ?
C50 C51 C52 119.0(12) . . ?
C51 C52 C53 119.6(12) . . ?
C54 C53 C52 120.6(12) . . ?
C53 C54 C49 120.1(11) . . ?
C56 C55 C60 117.0(11) . . ?
C56 C55 P3 120.5(9) . . ?
C60 C55 P3 121.3(9) . . ?
C55 C56 C57 122.8(12) . . ?
C56 C57 C58 117.5(12) . . ?
C59 C58 C57 119.7(12) . . ?
C60 C59 C58 120.8(14) . . ?
C59 C60 C55 122.1(13) . . ?
C66 C61 C62 116.8(11) . . ?
C66 C61 P4 118.8(10) . . ?
C62 C61 P4 124.3(9) . . ?
C63 C62 C61 121.4(12) . . ?
C62 C63 C64 119.4(12) . . ?
C65 C64 C63 121.0(12) . . ?
C64 C65 C66 118.6(12) . . ?
C65 C66 C61 122.8(13) . . ?
C72 C67 C68 118.5(12) . . ?
C72 C67 P4 122.1(9) . . ?
C68 C67 P4 118.8(9) . . ?
C69 C68 C67 117.7(13) . . ?
C70 C69 C68 120.3(13) . . ?
C69 C70 C71 122.0(13) . . ?
C72 C71 C70 119.5(13) . . ?
C71 C72 C67 121.7(12) . . ?
C77 N C73 112.7(10) . . ?
C77 N C81 105.7(10) . . ?
C73 N C81 111.5(9) . . ?
C77 N C85 110.6(9) . . ?
C73 N C85 105.4(9) . . ?
C81 N C85 111.1(10) . . ?
N C73 C74 116.6(10) . . ?
C75 C74 C73 108.6(11) . . ?
C76 C75 C74 110.3(12) . . ?
N C77 C78 118.4(11) . . ?
C79 C78 C77 110.9(12) . . ?
C80 C79 C78 115.7(13) . . ?
C82 C81 N 115.9(11) . . ?
C81 C82 C83 109.4(11) . . ?
C82 C83 C84 112.2(11) . . ?
C86 C85 N 117.5(10) . . ?
C85 C86 C87 110.2(10) . . ?
C88 C87 C86 112.3(10) . . ?
Cl1 C89 Cl2 113.7(10) . . ?
C90 C91 C92 113.8(7) . . ?
C91 C92 C93 112.6(6) . . ?
C93 C93 C92 115.4(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 2.023(12) . ?
Pt1 C7 2.042(12) . ?
Pt1 P2 2.262(3) . ?
Pt1 P1 2.369(3) . ?
Pt2 C19 1.960(10) . ?
Pt2 C13 2.061(11) . ?
Pt2 P4 2.294(3) . ?
Pt2 Br 2.5310(13) . ?
Pd P3 2.307(3) . ?
Pd P1 2.308(3) . ?
Pd P4 2.334(4) . ?
Pd Br 2.5631(16) . ?
P1 C25 1.805(13) . ?
P1 C31 1.843(11) . ?
P2 C43 1.817(12) . ?
P2 C37 1.853(11) . ?
P2 P3 2.216(5) . ?
P3 C49 1.812(12) . ?
P3 C55 1.825(11) . ?
P4 C61 1.796(13) . ?
P4 C67 1.830(13) . ?
F1 C2 1.376(13) . ?
F2 C3 1.365(15) . ?
F3 C4 1.353(15) . ?
F4 C5 1.357(14) . ?
F5 C6 1.337(14) . ?
F6 C8 1.374(12) . ?
F7 C9 1.358(12) . ?
F8 C10 1.332(12) . ?
F9 C11 1.366(12) . ?
F10 C12 1.361(12) . ?
F11 C14 1.345(15) . ?
F12 C15 1.362(14) . ?
F13 C16 1.342(13) . ?
F14 C17 1.319(14) . ?
F15 C18 1.332(13) . ?
F16 C20 1.346(14) . ?
F17 C21 1.387(14) . ?
F18 C22 1.332(15) . ?
F19 C23 1.334(13) . ?
F20 C24 1.341(15) . ?
C1 C2 1.388(16) . ?
C1 C6 1.435(16) . ?
C2 C3 1.348(18) . ?
C3 C4 1.365(19) . ?
C4 C5 1.37(2) . ?
C5 C6 1.379(18) . ?
C7 C8 1.356(16) . ?
C7 C12 1.420(15) . ?
C8 C9 1.403(16) . ?
C9 C10 1.375(15) . ?
C10 C11 1.379(15) . ?
C11 C12 1.351(15) . ?
C13 C14 1.387(16) . ?
C13 C18 1.397(17) . ?
C14 C15 1.386(16) . ?
C15 C16 1.335(19) . ?
C16 C17 1.413(18) . ?
C17 C18 1.385(17) . ?
C19 C21 1.335(16) . ?
C19 C20 1.438(16) . ?
C20 C24 1.429(17) . ?
C21 C22 1.399(16) . ?
C22 C23 1.412(19) . ?
C23 C24 1.31(2) . ?
C25 C26 1.396(15) . ?
C25 C30 1.419(16) . ?
C26 C27 1.383(16) . ?
C27 C28 1.392(18) . ?
C28 C29 1.389(19) . ?
C29 C30 1.385(16) . ?
C31 C32 1.394(15) . ?
C31 C36 1.394(15) . ?
C32 C33 1.402(14) . ?
C33 C34 1.371(17) . ?
C34 C35 1.360(17) . ?
C35 C36 1.382(15) . ?
C37 C38 1.378(16) . ?
C37 C42 1.383(16) . ?
C38 C39 1.372(16) . ?
C39 C40 1.381(17) . ?
C40 C41 1.382(17) . ?
C41 C42 1.378(16) . ?
C43 C44 1.376(15) . ?
C43 C48 1.403(17) . ?
C44 C45 1.394(18) . ?
C45 C46 1.362(19) . ?
C46 C47 1.383(19) . ?
C47 C48 1.411(18) . ?
C49 C54 1.396(16) . ?
C49 C50 1.399(15) . ?
C50 C51 1.376(16) . ?
C51 C52 1.403(18) . ?
C52 C53 1.407(17) . ?
C53 C54 1.370(16) . ?
C55 C56 1.362(15) . ?
C55 C60 1.393(16) . ?
C56 C57 1.403(15) . ?
C57 C58 1.404(17) . ?
C58 C59 1.368(19) . ?
C59 C60 1.349(16) . ?
C61 C66 1.407(16) . ?
C61 C62 1.410(16) . ?
C62 C63 1.380(16) . ?
C63 C64 1.417(17) . ?
C64 C65 1.369(17) . ?
C65 C66 1.394(16) . ?
C67 C72 1.374(17) . ?
C67 C68 1.462(15) . ?
C68 C69 1.412(16) . ?
C69 C70 1.350(18) . ?
C70 C71 1.383(16) . ?
C71 C72 1.373(16) . ?
N C77 1.504(16) . ?
N C73 1.508(14) . ?
N C81 1.524(14) . ?
N C85 1.524(14) . ?
C73 C74 1.538(15) . ?
C74 C75 1.530(17) . ?
C75 C76 1.503(17) . ?
C77 C78 1.518(17) . ?
C78 C79 1.504(18) . ?
C79 C80 1.484(18) . ?
C81 C82 1.506(18) . ?
C82 C83 1.533(16) . ?
C83 C84 1.537(16) . ?
C85 C86 1.515(15) . ?
C86 C87 1.542(14) . ?
C87 C88 1.501(15) . ?
Cl1 C89 1.726(18) . ?
Cl2 C89 1.754(19) . ?
C90 C91 1.538(5) . ?
C91 C92 1.539(5) . ?
C92 C93 1.544(5) . ?
C93 C93 1.541(5) 2_766 ?
