#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:29:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179751 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/47/7004741.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_7004741
loop_
_publ_author_name
'Li, Jingqiu'
'Hor, T. S. Andy'
_publ_section_title
;
 Formation of [PtPd2(μ3-X)2(P--P)(dppmX)2]2+ (X = S, Se; P--P = dppe,
 2 × PPh3) aggregates through activation of the chalcogen-rich
 [PtX4] ring by a PdI--PdI bond
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              5708
_journal_page_last               5711
_journal_paper_doi               10.1039/b811493e
_journal_year                    2008
_chemical_formula_sum            'C77 H70 Cl2 F12 P8 Pd2 Pt Se4'
_chemical_formula_weight         2265.72
_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                 100.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7013(5)
_cell_length_b                   18.9147(7)
_cell_length_c                   32.4560(11)
_cell_measurement_reflns_used    5620
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.20
_cell_volume                     8272.6(5)
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0795
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            58501
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.165
_exptl_absorpt_correction_T_max  0.8511
_exptl_absorpt_correction_T_min  0.2866
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             4400
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.050
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18994
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0591
_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)+(0.0763P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                11651
_reflns_number_total             18994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b811493e.txt
_cod_data_source_block           6313
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004741
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 0.45906(2) 0.563739(17) 0.123715(9) 0.03438(9) Uani 1 1 d . . .
Pd2 Pd 0.47806(4) 0.39381(3) 0.098942(17) 0.03271(15) Uani 1 1 d . . .
Pd3 Pd 0.66421(4) 0.50233(3) 0.112614(17) 0.03330(14) Uani 1 1 d . . .
Se4 Se 0.55396(6) 0.46363(4) 0.15836(2) 0.03393(18) Uani 1 1 d . . .
Se5 Se 0.50552(6) 0.50439(4) 0.06147(2) 0.03495(18) Uani 1 1 d . . .
Se6 Se 0.39514(6) 0.33603(5) 0.03419(2) 0.0418(2) Uani 1 1 d . . .
Se7 Se 0.75913(6) 0.53843(6) 0.05870(3) 0.0491(2) Uani 1 1 d . . .
P1 P 0.41715(15) 0.60246(12) 0.18340(6) 0.0372(5) Uani 1 1 d . . .
P2 P 0.39401(16) 0.66656(12) 0.09565(7) 0.0400(5) Uani 1 1 d . . .
P3 P 0.46796(15) 0.29689(12) 0.13871(6) 0.0348(5) Uani 1 1 d . . .
P4 P 0.37620(16) 0.22993(12) 0.05725(6) 0.0386(5) Uani 1 1 d . . .
P5 P 0.79760(15) 0.50372(12) 0.16427(6) 0.0361(5) Uani 1 1 d . . .
P6 P 0.90894(16) 0.54022(13) 0.09485(7) 0.0420(5) Uani 1 1 d . . .
C1 C 0.3842(6) 0.6957(5) 0.1768(3) 0.046(2) Uani 1 1 d . . .
H1A H 0.3454 0.7103 0.1979 0.055 Uiso 1 1 calc R . .
H1B H 0.4443 0.7248 0.1801 0.055 Uiso 1 1 calc R . .
C2 C 0.3226(6) 0.7049(5) 0.1325(3) 0.046(2) Uani 1 1 d . . .
H2A H 0.3102 0.7552 0.1263 0.056 Uiso 1 1 calc R . .
H2B H 0.2586 0.6808 0.1303 0.056 Uiso 1 1 calc R . .
C3 C 0.3694(6) 0.2382(5) 0.1126(2) 0.0407(19) Uani 1 1 d . . .
H3A H 0.3766 0.1915 0.1259 0.049 Uiso 1 1 calc R . .
H3B H 0.3046 0.2573 0.1155 0.049 Uiso 1 1 calc R . .
C4 C 0.9097(6) 0.4870(5) 0.1415(2) 0.040(2) Uani 1 1 d . . .
H4A H 0.9689 0.4983 0.1623 0.049 Uiso 1 1 calc R . .
H4B H 0.9126 0.4369 0.1344 0.049 Uiso 1 1 calc R . .
C1A C 0.5086(6) 0.5959(5) 0.2316(2) 0.0392(19) Uani 1 1 d . . .
C2A C 0.5047(7) 0.5413(5) 0.2603(3) 0.045(2) Uani 1 1 d . . .
H2A1 H 0.4537 0.5075 0.2554 0.054 Uiso 1 1 calc R . .
C3A C 0.5762(7) 0.5379(6) 0.2955(3) 0.057(3) Uani 1 1 d . . .
H3A1 H 0.5721 0.5024 0.3154 0.069 Uiso 1 1 calc R . .
C4A C 0.6541(8) 0.5850(6) 0.3028(3) 0.058(3) Uani 1 1 d . . .
H4A1 H 0.7030 0.5812 0.3270 0.070 Uiso 1 1 calc R . .
C5A C 0.6594(7) 0.6382(6) 0.2737(3) 0.059(3) Uani 1 1 d . . .
H5A H 0.7126 0.6703 0.2783 0.071 Uiso 1 1 calc R . .
C6A C 0.5875(7) 0.6444(5) 0.2383(3) 0.050(2) Uani 1 1 d . . .
H6A H 0.5911 0.6807 0.2189 0.060 Uiso 1 1 calc R . .
C1B C 0.3069(6) 0.5595(5) 0.1949(3) 0.045(2) Uani 1 1 d . . .
C2B C 0.2671(6) 0.5017(5) 0.1726(3) 0.049(2) Uani 1 1 d . . .
H2B1 H 0.2951 0.4848 0.1502 0.058 Uiso 1 1 calc R . .
C3B C 0.1838(7) 0.4676(6) 0.1835(3) 0.061(3) Uani 1 1 d . . .
H3B1 H 0.1555 0.4285 0.1679 0.074 Uiso 1 1 calc R . .
C4B C 0.1434(7) 0.4913(6) 0.2173(3) 0.065(3) Uani 1 1 d . . .
H4B1 H 0.0888 0.4679 0.2249 0.079 Uiso 1 1 calc R . .
C5B C 0.1830(7) 0.5476(7) 0.2388(3) 0.066(3) Uani 1 1 d . . .
H5B H 0.1562 0.5631 0.2620 0.080 Uiso 1 1 calc R . .
C6B C 0.2629(7) 0.5840(6) 0.2279(3) 0.055(3) Uani 1 1 d . . .
H6B H 0.2873 0.6249 0.2426 0.066 Uiso 1 1 calc R . .
C1C C 0.4939(6) 0.7320(5) 0.0942(2) 0.045(2) Uani 1 1 d . . .
C2C C 0.5794(7) 0.7086(6) 0.0815(3) 0.060(3) Uani 1 1 d . . .
H2C H 0.5859 0.6606 0.0749 0.072 Uiso 1 1 calc R . .
C3C C 0.6548(8) 0.7549(7) 0.0785(4) 0.075(3) Uani 1 1 d . . .
H3C H 0.7117 0.7394 0.0688 0.090 Uiso 1 1 calc R . .
C4C C 0.6463(10) 0.8243(7) 0.0899(4) 0.084(4) Uani 1 1 d . . .
H4C H 0.6988 0.8561 0.0894 0.101 Uiso 1 1 calc R . .
C5C C 0.5613(11) 0.8465(6) 0.1019(4) 0.090(4) Uani 1 1 d . . .
H5C H 0.5549 0.8942 0.1089 0.108 Uiso 1 1 calc R . .
C6C C 0.4853(9) 0.8011(6) 0.1038(3) 0.072(3) Uani 1 1 d . . .
H6C H 0.4268 0.8177 0.1118 0.087 Uiso 1 1 calc R . .
C1D C 0.3146(6) 0.6732(5) 0.0453(3) 0.049(2) Uani 1 1 d . . .
C2D C 0.3427(7) 0.6437(5) 0.0100(3) 0.056(2) Uani 1 1 d . . .
H2D H 0.4002 0.6156 0.0132 0.067 Uiso 1 1 calc R . .
C3D C 0.2892(9) 0.6544(6) -0.0293(3) 0.068(3) Uani 1 1 d . . .
H3D H 0.3099 0.6331 -0.0524 0.082 Uiso 1 1 calc R . .
C4D C 0.2076(9) 0.6949(7) -0.0354(3) 0.075(3) Uani 1 1 d . . .
H4D H 0.1720 0.7026 -0.0626 0.090 Uiso 1 1 calc R . .
C5D C 0.1773(8) 0.7241(7) -0.0024(4) 0.089(4) Uani 1 1 d . . .
H5D H 0.1191 0.7514 -0.0070 0.106 Uiso 1 1 calc R . .
C6D C 0.2297(8) 0.7155(7) 0.0393(4) 0.079(3) Uani 1 1 d . . .
H6D H 0.2079 0.7375 0.0620 0.095 Uiso 1 1 calc R . .
C1E C 0.4442(6) 0.3107(4) 0.1914(2) 0.0348(18) Uani 1 1 d . . .
C2E C 0.3471(6) 0.3181(5) 0.1987(3) 0.045(2) Uani 1 1 d . . .
H2E H 0.2930 0.3113 0.1767 0.054 Uiso 1 1 calc R . .
C3E C 0.3308(7) 0.3356(5) 0.2384(3) 0.057(3) Uani 1 1 d . . .
H3E H 0.2656 0.3388 0.2435 0.068 Uiso 1 1 calc R . .
C4E C 0.4086(8) 0.3481(5) 0.2697(3) 0.061(3) Uani 1 1 d . . .
H4E H 0.3968 0.3611 0.2964 0.074 Uiso 1 1 calc R . .
C5E C 0.5065(7) 0.3418(5) 0.2630(3) 0.051(2) Uani 1 1 d . . .
H5E H 0.5603 0.3500 0.2849 0.061 Uiso 1 1 calc R . .
C6E C 0.5225(6) 0.3234(5) 0.2238(2) 0.044(2) Uani 1 1 d . . .
H6E H 0.5879 0.3194 0.2190 0.053 Uiso 1 1 calc R . .
C1F C 0.5774(6) 0.2415(4) 0.1465(2) 0.0354(18) Uani 1 1 d . . .
C2F C 0.6610(6) 0.2615(6) 0.1303(3) 0.057(3) Uani 1 1 d . . .
H2F H 0.6634 0.3058 0.1173 0.068 Uiso 1 1 calc R . .
C3F C 0.7406(8) 0.2151(7) 0.1337(4) 0.081(4) Uani 1 1 d . . .
H3F H 0.7981 0.2287 0.1238 0.097 Uiso 1 1 calc R . .
C4F C 0.7361(8) 0.1512(6) 0.1512(3) 0.073(3) Uani 1 1 d . . .
H4F H 0.7900 0.1201 0.1520 0.088 Uiso 1 1 calc R . .
C5F C 0.6568(8) 0.1297(5) 0.1676(3) 0.058(3) Uani 1 1 d . . .
H5F H 0.6561 0.0849 0.1802 0.070 Uiso 1 1 calc R . .
C6F C 0.5769(7) 0.1753(5) 0.1653(3) 0.052(2) Uani 1 1 d . . .
H6F H 0.5214 0.1613 0.1767 0.062 Uiso 1 1 calc R . .
C1G C 0.2636(6) 0.1878(5) 0.0312(2) 0.043(2) Uani 1 1 d . . .
C2G C 0.1733(7) 0.2083(7) 0.0396(3) 0.079(4) Uani 1 1 d . . .
H2G H 0.1696 0.2454 0.0585 0.095 Uiso 1 1 calc R . .
C3G C 0.0879(8) 0.1748(9) 0.0203(4) 0.099(5) Uani 1 1 d . . .
H3G H 0.0260 0.1907 0.0252 0.119 Uiso 1 1 calc R . .
C4G C 0.0917(9) 0.1195(6) -0.0055(3) 0.075(3) Uani 1 1 d . . .
H4G H 0.0337 0.0946 -0.0170 0.089 Uiso 1 1 calc R . .
C5G C 0.1793(10) 0.1008(7) -0.0146(4) 0.088(4) Uani 1 1 d . . .
H5G H 0.1815 0.0644 -0.0341 0.106 Uiso 1 1 calc R . .
C6G C 0.2659(8) 0.1327(6) 0.0035(3) 0.070(3) Uani 1 1 d . . .
H6G H 0.3267 0.1173 -0.0029 0.084 Uiso 1 1 calc R . .
C1H C 0.4725(6) 0.1698(5) 0.0506(3) 0.045(2) Uani 1 1 d . . .
C2H C 0.4782(9) 0.1023(6) 0.0672(3) 0.070(3) Uani 1 1 d . . .
H2H H 0.4347 0.0888 0.0852 0.084 Uiso 1 1 calc R . .
C3H C 0.5463(12) 0.0553(7) 0.0579(4) 0.101(5) Uani 1 1 d . . .
H3H H 0.5495 0.0095 0.0694 0.121 Uiso 1 1 calc R . .
C4H C 0.6106(10) 0.0749(8) 0.0317(4) 0.096(4) Uani 1 1 d . . .
H4H H 0.6571 0.0421 0.0252 0.115 Uiso 1 1 calc R . .
C5H C 0.6076(8) 0.1404(7) 0.0152(4) 0.078(3) Uani 1 1 d . . .
H5H H 0.6517 0.1527 -0.0027 0.093 Uiso 1 1 calc R . .
C6H C 0.5410(7) 0.1892(6) 0.0244(3) 0.057(3) Uani 1 1 d . . .
H6H H 0.5404 0.2353 0.0134 0.068 Uiso 1 1 calc R . .
C1I C 0.8049(5) 0.4393(4) 0.2058(2) 0.0375(19) Uani 1 1 d . . .
C2I C 0.8382(7) 0.3717(5) 0.2023(3) 0.059(3) Uani 1 1 d . . .
H2I H 0.8634 0.3587 0.1783 0.070 Uiso 1 1 calc R . .
C3I C 0.8354(9) 0.3220(6) 0.2335(4) 0.086(4) Uani 1 1 d . . .
H3I H 0.8581 0.2757 0.2305 0.103 Uiso 1 1 calc R . .
C4I C 0.7991(7) 0.3408(6) 0.2688(3) 0.067(3) Uani 1 1 d . . .
H4I H 0.7978 0.3076 0.2903 0.080 Uiso 1 1 calc R . .
C5I C 0.7651(7) 0.4080(7) 0.2727(3) 0.067(3) Uani 1 1 d . . .
H5I H 0.7400 0.4205 0.2968 0.080 Uiso 1 1 calc R . .
C6I C 0.7668(7) 0.4581(5) 0.2416(3) 0.051(2) Uani 1 1 d . . .
H6I H 0.7428 0.5041 0.2445 0.062 Uiso 1 1 calc R . .
C1J C 0.8234(6) 0.5886(5) 0.1901(3) 0.044(2) Uani 1 1 d . . .
C2J C 0.8959(7) 0.5948(6) 0.2259(3) 0.059(3) Uani 1 1 d . . .
H2J H 0.9288 0.5544 0.2383 0.070 Uiso 1 1 calc R . .
C3J C 0.9189(8) 0.6596(7) 0.2427(3) 0.072(3) Uani 1 1 d . . .
H3J H 0.9680 0.6635 0.2669 0.087 Uiso 1 1 calc R . .
C4J C 0.8721(10) 0.7200(7) 0.2252(4) 0.082(4) Uani 1 1 d . . .
H4J H 0.8896 0.7647 0.2369 0.098 Uiso 1 1 calc R . .
C5J C 0.7980(9) 0.7134(6) 0.1894(4) 0.071(3) Uani 1 1 d . . .
H5J H 0.7643 0.7536 0.1772 0.086 Uiso 1 1 calc R . .
C6J C 0.7750(7) 0.6478(5) 0.1726(3) 0.055(2) Uani 1 1 d . . .
H6J H 0.7253 0.6433 0.1487 0.066 Uiso 1 1 calc R . .
C1K C 0.9989(6) 0.4994(5) 0.0683(2) 0.046(2) Uani 1 1 d . . .
C2K C 0.9697(7) 0.4394(6) 0.0448(3) 0.062(3) Uani 1 1 d . . .
H2K H 0.9033 0.4242 0.0399 0.074 Uiso 1 1 calc R . .
C3K C 1.0430(9) 0.4018(6) 0.0284(3) 0.073(3) Uani 1 1 d . . .
H3K H 1.0256 0.3604 0.0127 0.088 Uiso 1 1 calc R . .
C4K C 1.1391(8) 0.4248(7) 0.0349(3) 0.070(3) Uani 1 1 d . . .
H4K H 1.1876 0.3983 0.0247 0.084 Uiso 1 1 calc R . .
C5K C 1.1647(7) 0.4858(8) 0.0561(3) 0.079(4) Uani 1 1 d . . .
H5K H 1.2299 0.5030 0.0589 0.095 Uiso 1 1 calc R . .
C6K C 1.0954(7) 0.5226(6) 0.0735(3) 0.064(3) Uani 1 1 d . . .
H6K H 1.1143 0.5639 0.0890 0.077 Uiso 1 1 calc R . .
C1L C 0.9544(6) 0.6285(5) 0.1091(3) 0.047(2) Uani 1 1 d . . .
C2L C 0.9241(8) 0.6835(6) 0.0806(3) 0.068(3) Uani 1 1 d . . .
H2L H 0.8770 0.6765 0.0560 0.081 Uiso 1 1 calc R . .
C3L C 0.9684(11) 0.7495(7) 0.0911(5) 0.093(4) Uani 1 1 d . . .
H3L H 0.9527 0.7872 0.0721 0.112 Uiso 1 1 calc R . .
C4L C 1.0342(10) 0.7615(7) 0.1280(5) 0.091(4) Uani 1 1 d . . .
H4L H 1.0600 0.8069 0.1346 0.110 Uiso 1 1 calc R . .
C5L C 1.0608(9) 0.7064(7) 0.1545(4) 0.076(3) Uani 1 1 d . . .
H5L H 1.1069 0.7140 0.1793 0.091 Uiso 1 1 calc R . .
C6L C 1.0222(7) 0.6400(6) 0.1460(3) 0.061(3) Uani 1 1 d . . .
H6L H 1.0413 0.6026 0.1648 0.073 Uiso 1 1 calc R . .
C1S C 0.0083(17) 0.0615(17) 0.1091(6) 0.147(13) Uani 0.50 1 d PDU A 1
H1S1 H 0.0444 0.1058 0.1073 0.176 Uiso 0.50 1 calc PR A 1
H1S2 H 0.0454 0.0241 0.0978 0.176 Uiso 0.50 1 calc PR A 1
Cl1 Cl -0.1019(6) 0.0686(4) 0.0781(2) 0.118(3) Uani 0.50 1 d PDU A 1
Cl2 Cl 0.0101(11) 0.0436(7) 0.1610(3) 0.218(7) Uani 0.50 1 d PDU A 1
C2S C -0.1072(17) -0.0616(19) 0.1574(8) 0.167(14) Uani 0.50 1 d PDU B 2
H2S1 H -0.1008 -0.0866 0.1316 0.200 Uiso 0.50 1 calc PR B 2
H2S2 H -0.0780 -0.0144 0.1567 0.200 Uiso 0.50 1 calc PR B 2
Cl3 Cl -0.2293(9) -0.0553(6) 0.1621(4) 0.188(5) Uani 0.50 1 d PDU B 2
Cl4 Cl -0.0496(9) -0.1068(6) 0.1995(3) 0.169(4) Uani 0.50 1 d PDU B 2
P7 P 0.05403(18) 0.26976(15) 0.14321(8) 0.0565(7) Uani 1 1 d . . .
F1 F -0.0273(5) 0.3299(4) 0.1294(2) 0.089(2) Uani 1 1 d . . .
F2 F -0.0243(4) 0.2272(4) 0.16508(19) 0.0828(19) Uani 1 1 d . . .
F3 F 0.1337(5) 0.2106(4) 0.1565(3) 0.115(3) Uani 1 1 d . . .
F4 F 0.1320(4) 0.3132(4) 0.12211(16) 0.0743(17) Uani 1 1 d . . .
F5 F 0.0909(5) 0.3104(4) 0.18573(17) 0.096(2) Uani 1 1 d . . .
F6 F 0.0161(5) 0.2313(4) 0.1005(2) 0.094(2) Uani 1 1 d . . .
P8 P 0.2370(3) 0.93710(18) 0.09222(10) 0.0810(10) Uani 1 1 d D . .
F7 F 0.1498(12) 0.9168(11) 0.1092(8) 0.361(15) Uani 1 1 d D . .
F8 F 0.1600(12) 0.9643(9) 0.0577(3) 0.259(9) Uani 1 1 d D . .
F9 F 0.3182(12) 0.9478(9) 0.0681(6) 0.287(10) Uani 1 1 d D . .
F10 F 0.3052(13) 0.9058(10) 0.1287(3) 0.321(13) Uani 1 1 d D . .
F11 F 0.2414(12) 1.0062(6) 0.1123(6) 0.300(11) Uani 1 1 d D . .
F12 F 0.2398(13) 0.8632(5) 0.0754(5) 0.283(10) 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'
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'
Se Se -0.0929 2.2259 '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
P1 Pt1 P2 85.59(8) . . ?
P1 Pt1 Se4 93.06(6) . . ?
P2 Pt1 Se4 170.64(6) . . ?
P1 Pt1 Se5 172.26(6) . . ?
P2 Pt1 Se5 101.58(6) . . ?
Se4 Pt1 Se5 80.33(3) . . ?
P1 Pt1 Pd3 126.74(6) . . ?
P2 Pt1 Pd3 124.82(6) . . ?
Se4 Pt1 Pd3 49.59(2) . . ?
Se5 Pt1 Pd3 51.07(2) . . ?
P3 Pd2 Se4 92.84(6) . . ?
P3 Pd2 Se6 93.51(6) . . ?
Se4 Pd2 Se6 173.21(4) . . ?
P3 Pd2 Se5 173.44(6) . . ?
Se4 Pd2 Se5 81.30(3) . . ?
Se6 Pd2 Se5 92.48(3) . . ?
P3 Pd2 Pd3 124.28(6) . . ?
Se4 Pd2 Pd3 47.86(2) . . ?
Se6 Pd2 Pd3 129.01(3) . . ?
Se5 Pd2 Pd3 49.32(2) . . ?
P5 Pd3 Se4 93.42(6) . . ?
P5 Pd3 Se7 93.68(6) . . ?
Se4 Pd3 Se7 172.75(4) . . ?
P5 Pd3 Se5 173.62(6) . . ?
Se4 Pd3 Se5 81.17(3) . . ?
Se7 Pd3 Se5 91.82(3) . . ?
P5 Pd3 Pt1 122.53(5) . . ?
Se4 Pd3 Pt1 50.62(2) . . ?
Se7 Pd3 Pt1 125.60(3) . . ?
Se5 Pd3 Pt1 51.25(2) . . ?
P5 Pd3 Pd2 128.58(6) . . ?
Se4 Pd3 Pd2 47.79(2) . . ?
Se7 Pd3 Pd2 125.66(3) . . ?
Se5 Pd3 Pd2 49.22(2) . . ?
Pt1 Pd3 Pd2 63.180(16) . . ?
Pd2 Se4 Pd3 84.35(3) . . ?
Pd2 Se4 Pt1 86.56(3) . . ?
Pd3 Se4 Pt1 79.79(3) . . ?
Pd2 Se5 Pd3 81.46(3) . . ?
Pd2 Se5 Pt1 84.20(3) . . ?
Pd3 Se5 Pt1 77.67(3) . . ?
P4 Se6 Pd2 100.46(6) . . ?
P6 Se7 Pd3 100.94(6) . . ?
C1B P1 C1A 105.2(4) . . ?
C1B P1 C1 105.1(4) . . ?
C1A P1 C1 106.5(4) . . ?
C1B P1 Pt1 112.7(3) . . ?
C1A P1 Pt1 118.4(3) . . ?
C1 P1 Pt1 108.1(3) . . ?
C1D P2 C2 105.0(4) . . ?
C1D P2 C1C 105.0(4) . . ?
C2 P2 C1C 103.7(4) . . ?
C1D P2 Pt1 123.8(3) . . ?
C2 P2 Pt1 107.3(3) . . ?
C1C P2 Pt1 110.2(3) . . ?
C1F P3 C1E 103.7(3) . . ?
C1F P3 C3 103.6(4) . . ?
C1E P3 C3 106.3(4) . . ?
C1F P3 Pd2 114.5(3) . . ?
C1E P3 Pd2 117.4(3) . . ?
C3 P3 Pd2 110.1(3) . . ?
C1H P4 C1G 104.5(4) . . ?
C1H P4 C3 110.1(4) . . ?
C1G P4 C3 107.9(4) . . ?
C1H P4 Se6 114.2(3) . . ?
C1G P4 Se6 113.1(3) . . ?
C3 P4 Se6 106.9(3) . . ?
C1I P5 C1J 105.8(4) . . ?
C1I P5 C4 104.2(4) . . ?
C1J P5 C4 103.3(4) . . ?
C1I P5 Pd3 118.5(3) . . ?
C1J P5 Pd3 114.8(3) . . ?
C4 P5 Pd3 108.8(3) . . ?
C1K P6 C1L 106.5(4) . . ?
C1K P6 C4 105.1(4) . . ?
C1L P6 C4 110.3(4) . . ?
C1K P6 Se7 113.4(3) . . ?
C1L P6 Se7 113.6(3) . . ?
C4 P6 Se7 107.7(3) . . ?
C2 C1 P1 107.5(6) . . ?
C1 C2 P2 107.4(6) . . ?
P4 C3 P3 110.1(4) . . ?
P6 C4 P5 111.0(4) . . ?
C2A C1A C6A 120.0(8) . . ?
C2A C1A P1 121.2(7) . . ?
C6A C1A P1 118.6(7) . . ?
C3A C2A C1A 119.0(9) . . ?
C2A C3A C4A 122.0(10) . . ?
C3A C4A C5A 119.0(9) . . ?
C6A C5A C4A 120.8(9) . . ?
C5A C6A C1A 119.2(9) . . ?
C2B C1B C6B 118.9(8) . . ?
C2B C1B P1 121.1(7) . . ?
C6B C1B P1 120.0(7) . . ?
C1B C2B C3B 119.8(9) . . ?
C4B C3B C2B 120.4(10) . . ?
C5B C4B C3B 119.4(9) . . ?
C4B C5B C6B 121.6(9) . . ?
C5B C6B C1B 120.0(9) . . ?
C6C C1C C2C 119.4(9) . . ?
C6C C1C P2 123.0(8) . . ?
C2C C1C P2 117.6(7) . . ?
C3C C2C C1C 120.4(10) . . ?
C2C C3C C4C 119.3(11) . . ?
C5C C4C C3C 119.4(11) . . ?
C4C C5C C6C 121.4(12) . . ?
C1C C6C C5C 120.0(11) . . ?
C2D C1D C6D 117.5(9) . . ?
C2D C1D P2 120.6(7) . . ?
C6D C1D P2 121.3(8) . . ?
C3D C2D C1D 121.9(10) . . ?
C4D C3D C2D 121.0(11) . . ?
C5D C4D C3D 119.4(10) . . ?
C4D C5D C6D 122.6(11) . . ?
C1D C6D C5D 117.6(11) . . ?
C6E C1E C2E 118.9(7) . . ?
C6E C1E P3 119.7(6) . . ?
C2E C1E P3 120.8(6) . . ?
C3E C2E C1E 120.0(8) . . ?
C4E C3E C2E 120.2(9) . . ?
C3E C4E C5E 120.8(9) . . ?
C6E C5E C4E 118.9(9) . . ?
C5E C6E C1E 121.2(8) . . ?
C6F C1F C2F 118.6(8) . . ?
C6F C1F P3 120.8(6) . . ?
C2F C1F P3 120.4(6) . . ?
C3F C2F C1F 119.0(9) . . ?
C4F C3F C2F 120.6(10) . . ?
C3F C4F C5F 122.5(9) . . ?
C4F C5F C6F 118.3(9) . . ?
C5F C6F C1F 121.0(9) . . ?
C2G C1G C6G 118.1(9) . . ?
C2G C1G P4 120.5(7) . . ?
C6G C1G P4 121.3(7) . . ?
C1G C2G C3G 120.2(11) . . ?
C4G C3G C2G 121.0(11) . . ?
C5G C4G C3G 118.7(11) . . ?
C4G C5G C6G 122.3(12) . . ?
C5G C6G C1G 119.5(11) . . ?
C2H C1H C6H 118.3(8) . . ?
C2H C1H P4 122.2(7) . . ?
C6H C1H P4 119.3(7) . . ?
C3H C2H C1H 120.6(11) . . ?
C2H C3H C4H 120.0(12) . . ?
C5H C4H C3H 120.9(12) . . ?
C4H C5H C6H 120.6(12) . . ?
C5H C6H C1H 119.6(10) . . ?
C2I C1I C6I 119.1(8) . . ?
C2I C1I P5 122.8(6) . . ?
C6I C1I P5 117.9(7) . . ?
C1I C2I C3I 121.2(9) . . ?
C4I C3I C2I 119.7(10) . . ?
C5I C4I C3I 119.7(9) . . ?
C4I C5I C6I 121.2(9) . . ?
C5I C6I C1I 119.1(9) . . ?
C6J C1J C2J 119.7(9) . . ?
C6J C1J P5 119.5(7) . . ?
C2J C1J P5 120.7(8) . . ?
C3J C2J C1J 119.4(10) . . ?
C2J C3J C4J 121.7(11) . . ?
C3J C4J C5J 118.6(11) . . ?
C6J C5J C4J 119.4(11) . . ?
C5J C6J C1J 121.1(10) . . ?
C6K C1K C2K 120.3(8) . . ?
C6K C1K P6 122.1(8) . . ?
C2K C1K P6 117.4(7) . . ?
C1K C2K C3K 117.7(10) . . ?
C4K C3K C2K 120.8(11) . . ?
C5K C4K C3K 120.3(10) . . ?
C4K C5K C6K 120.2(10) . . ?
C1K C6K C5K 120.5(11) . . ?
C6L C1L C2L 121.6(10) . . ?
C6L C1L P6 120.5(7) . . ?
C2L C1L P6 117.8(8) . . ?
C3L C2L C1L 115.8(11) . . ?
C4L C3L C2L 122.8(12) . . ?
C5L C4L C3L 118.8(13) . . ?
C4L C5L C6L 121.8(12) . . ?
C5L C6L C1L 119.2(11) . . ?
Cl1 C1S Cl2 117.4(15) . . ?
Cl4 C2S Cl3 106.6(13) . . ?
F3 P7 F6 90.8(4) . . ?
F3 P7 F5 90.6(5) . . ?
F6 P7 F5 178.5(5) . . ?
F3 P7 F4 89.9(4) . . ?
F6 P7 F4 90.0(4) . . ?
F5 P7 F4 89.5(3) . . ?
F3 P7 F1 179.7(5) . . ?
F6 P7 F1 88.9(4) . . ?
F5 P7 F1 89.7(4) . . ?
F4 P7 F1 90.0(4) . . ?
F3 P7 F2 90.5(4) . . ?
F6 P7 F2 91.0(4) . . ?
F5 P7 F2 89.5(3) . . ?
F4 P7 F2 178.9(4) . . ?
F1 P7 F2 89.6(4) . . ?
F7 P8 F11 92.2(12) . . ?
F7 P8 F8 81.8(11) . . ?
F11 P8 F8 89.6(8) . . ?
F7 P8 F9 168.6(14) . . ?
F11 P8 F9 98.0(11) . . ?
F8 P8 F9 93.1(10) . . ?
F7 P8 F10 91.9(12) . . ?
F11 P8 F10 91.8(9) . . ?
F8 P8 F10 173.7(12) . . ?
F9 P8 F10 92.9(11) . . ?
F7 P8 F12 88.2(8) . . ?
F11 P8 F12 174.0(9) . . ?
F8 P8 F12 96.3(8) . . ?
F9 P8 F12 82.3(7) . . ?
F10 P8 F12 82.2(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 P1 2.241(2) . ?
Pt1 P2 2.261(2) . ?
Pt1 Se4 2.4518(8) . ?
Pt1 Se5 2.4922(8) . ?
Pt1 Pd3 3.1218(6) . ?
Pd2 P3 2.261(2) . ?
Pd2 Se4 2.4125(10) . ?
Pd2 Se6 2.4574(10) . ?
Pd2 Se5 2.4821(10) . ?
Pd2 Pd3 3.2414(9) . ?
Pd3 P5 2.246(2) . ?
Pd3 Se4 2.4153(9) . ?
Pd3 Se7 2.4580(10) . ?
Pd3 Se5 2.4858(9) . ?
Se6 P4 2.174(2) . ?
Se7 P6 2.173(2) . ?
P1 C1B 1.813(9) . ?
P1 C1A 1.823(8) . ?
P1 C1 1.824(9) . ?
P2 C1D 1.796(9) . ?
P2 C2 1.827(8) . ?
P2 C1C 1.852(9) . ?
P3 C1F 1.809(8) . ?
P3 C1E 1.815(7) . ?
P3 C3 1.833(8) . ?
P4 C1H 1.784(8) . ?
P4 C1G 1.806(9) . ?
P4 C3 1.822(8) . ?
P5 C1I 1.807(8) . ?
P5 C1J 1.816(9) . ?
P5 C4 1.847(7) . ?
P6 C1K 1.801(8) . ?
P6 C1L 1.813(10) . ?
P6 C4 1.817(8) . ?
C1 C2 1.541(11) . ?
C1A C2A 1.397(12) . ?
C1A C6A 1.404(12) . ?
C2A C3A 1.365(12) . ?
C3A C4A 1.378(14) . ?
C4A C5A 1.389(13) . ?
C5A C6A 1.377(12) . ?
C1B C2B 1.369(12) . ?
C1B C6B 1.397(12) . ?
C2B C3B 1.410(12) . ?
C3B C4B 1.388(13) . ?
C4B C5B 1.334(14) . ?
C5B C6B 1.393(13) . ?
C1C C6C 1.353(13) . ?
C1C C2C 1.383(12) . ?
C2C C3C 1.372(14) . ?
C3C C4C 1.373(16) . ?
C4C C5C 1.359(17) . ?
C5C C6C 1.360(15) . ?
C1D C2D 1.392(12) . ?
C1D C6D 1.396(13) . ?
C2D C3D 1.365(13) . ?
C3D C4D 1.340(15) . ?
C4D C5D 1.334(16) . ?
C5D C6D 1.423(14) . ?
C1E C6E 1.381(11) . ?
C1E C2E 1.401(11) . ?
C2E C3E 1.385(11) . ?
C3E C4E 1.355(13) . ?
C4E C5E 1.403(13) . ?
C5E C6E 1.372(11) . ?
C1F C6F 1.395(11) . ?
C1F C2F 1.396(11) . ?
C2F C3F 1.388(13) . ?
C3F C4F 1.342(15) . ?
C4F C5F 1.356(14) . ?
C5F C6F 1.386(12) . ?
C1G C2G 1.370(13) . ?
C1G C6G 1.381(13) . ?
C2G C3G 1.378(15) . ?
C3G C4G 1.347(16) . ?
C4G C5G 1.335(16) . ?
C5G C6G 1.365(15) . ?
C1H C2H 1.383(13) . ?
C1H C6H 1.425(12) . ?
C2H C3H 1.361(16) . ?
C3H C4H 1.384(18) . ?
C4H C5H 1.346(17) . ?
C5H C6H 1.368(14) . ?
C1I C2I 1.369(12) . ?
C1I C6I 1.402(11) . ?
C2I C3I 1.388(13) . ?
C3I C4I 1.377(14) . ?
C4I C5I 1.368(15) . ?
C5I C6I 1.387(13) . ?
C1J C6J 1.371(12) . ?
C1J C2J 1.390(12) . ?
C2J C3J 1.355(14) . ?
C3J C4J 1.381(16) . ?
C4J C5J 1.402(16) . ?
C5J C6J 1.369(13) . ?
C1K C6K 1.374(12) . ?
C1K C2K 1.387(13) . ?
C2K C3K 1.412(13) . ?
C3K C4K 1.366(15) . ?
C4K C5K 1.355(16) . ?
C5K C6K 1.378(14) . ?
C1L C6L 1.393(13) . ?
C1L C2L 1.404(13) . ?
C2L C3L 1.404(16) . ?
C3L C4L 1.381(17) . ?
C4L C5L 1.358(16) . ?
C5L C6L 1.371(14) . ?
C1S Cl1 1.661(18) . ?
C1S Cl2 1.717(18) . ?
C2S Cl4 1.683(17) . ?
C2S Cl3 1.711(18) . ?
P7 F3 1.568(7) . ?
P7 F6 1.569(6) . ?
P7 F5 1.580(6) . ?
P7 F4 1.598(6) . ?
P7 F1 1.599(6) . ?
P7 F2 1.606(6) . ?
P8 F7 1.454(8) . ?
P8 F11 1.457(7) . ?
P8 F8 1.484(8) . ?
P8 F9 1.484(8) . ?
P8 F10 1.492(7) . ?
P8 F12 1.504(8) . ?
