#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/23/4332356.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332356
loop_
_publ_author_name
'Aizawa, Sen-ichi'
'Saito, Kenji'
'Kawamoto, Tatsuya'
'Matsumoto, Emi'
_publ_section_title
;
 Stereoselective Preparation, Structures, and Reactivities of
 Phosphine-Bridged Mixed-Metal Trinuclear and Pentanuclear Complexes with
 Tris[2-(diphenylphosphino)ethyl]phosphine
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4859
_journal_page_last               4866
_journal_paper_doi               10.1021/ic060277l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C98 H94 B2 Cl10 F8 P8 Pd2 Pt S2 '
_chemical_formula_sum            'C98 H94 B2 Cl10 F8 P8 Pd2 Pt S2'
_chemical_formula_weight         2519.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.53(1)
_cell_angle_beta                 102.72(1)
_cell_angle_gamma                96.58(1)
_cell_formula_units_Z            2
_cell_length_a                   15.510(2)
_cell_length_b                   15.854(3)
_cell_length_c                   22.923(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      12.2
_cell_measurement_theta_min      11.0
_cell_volume                     5390.6(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS86
_diffrn_measured_fraction_theta_full 0.8618
_diffrn_measured_fraction_theta_max 0.8618
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25558
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_standards_decay_%        -1.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pale
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.27
_refine_ls_extinction_coef       12(5)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.806
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1292
_refine_ls_number_reflns         7502
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/σ²(Fo²)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                7494
_reflns_number_total             12165
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic060277lsup1.cif
_cod_data_source_block           '_6(BF4)2'
_cod_original_cell_volume        5390(1)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C98 H94 B2 Cl10 F8 P8 Pd2 Pt S2 '
_cod_database_code               4332356
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
P(T1) Pt 0.60312(4) 0.39823(4) 0.28557(2) 0.0391(2) Uani 1.00 1 d .
P(D1) Pd 0.31308(7) 0.10189(7) 0.29571(4) 0.0408(4) Uani 1.00 1 d .
P(D2) Pd 0.75892(7) 0.65673(7) 0.13440(5) 0.0431(4) Uani 1.00 1 d .
C(L1) Cl 0.2868(3) 0.1014(3) 0.3940(2) 0.064(1) Uani 1.00 1 d .
C(L2) Cl 0.9059(2) 0.7305(3) 0.1711(2) 0.080(2) Uani 1.00 1 d .
C(L3) Cl 0.6476(5) 0.2419(4) 0.5695(2) 0.154(3) Uani 1.00 1 d .
C(L4) Cl 1.0204(5) 0.6651(6) 0.4625(3) 0.232(4) Uani 1.00 1 d .
C(L5) Cl 0.0862(5) 0.9482(6) 0.0665(4) 0.213(4) Uani 1.00 1 d .
C(L6) Cl 0.0367(7) 0.8479(7) -0.0456(4) 0.284(6) Uani 1.00 1 d .
C(L7) Cl 0.0173(5) 0.7790(6) 0.0565(4) 0.239(5) Uani 1.00 1 d .
C(L8) Cl 0.081(1) 0.133(1) 0.4688(9) 0.166(7) Uani 0.50 1 d P
C(L9) Cl 0.142(2) 0.046(2) 0.5007(9) 0.22(1) Uani 0.50 1 d P
C(L10) Cl 0.145(1) -0.026(1) 0.479(1) 0.16(1) Uani 0.50 1 d P
C(L11) Cl 0.047(1) -0.098(1) 0.421(1) 0.180(9) Uani 0.50 1 d P
C(L12) Cl 0.001(1) -0.014(2) 0.3873(9) 0.20(1) Uani 0.50 1 d P
C(L13) Cl 0.014(1) 0.062(1) 0.395(1) 0.17(1) Uani 0.50 1 d P
S(1) S 0.4797(3) 0.3715(3) 0.3274(2) 0.055(1) Uani 1.00 1 d .
S(2) S 0.7339(2) 0.4262(3) 0.2516(2) 0.052(1) Uani 1.00 1 d .
P(1) P 0.3460(2) 0.1130(3) 0.2068(2) 0.044(1) Uani 1.00 1 d .
P(2) P 0.2124(3) 0.1948(3) 0.2671(2) 0.052(1) Uani 1.00 1 d .
P(3) P 0.3727(3) -0.0261(3) 0.2886(2) 0.046(1) Uani 1.00 1 d .
P(4) P 0.6230(2) 0.2557(2) 0.2727(2) 0.041(1) Uani 1.00 1 d .
P(5) P 0.6204(2) 0.5874(2) 0.1074(1) 0.042(1) Uani 1.00 1 d .
P(6) P 0.7974(3) 0.5249(3) 0.0974(2) 0.050(1) Uani 1.00 1 d .
P(7) P 0.6880(3) 0.7775(3) 0.1442(2) 0.047(1) Uani 1.00 1 d .
P(8) P 0.5778(3) 0.5384(3) 0.2888(2) 0.045(1) Uani 1.00 1 d .
F(1) F 0.404(1) 0.848(1) 0.0707(6) 0.182(8) Uani 1.00 1 d .
F(2) F 0.359(1) 0.7676(9) 0.1275(6) 0.187(8) Uani 1.00 1 d .
F(3) F 0.325(1) 0.7266(9) 0.0311(6) 0.25(1) Uani 1.00 1 d .
F(4) F 0.268(1) 0.831(1) 0.0717(9) 0.25(1) Uani 1.00 1 d .
F(5) F 0.3383(8) 0.3165(9) 0.0237(5) 0.165(6) Uani 1.00 1 d .
F(6) F 0.351(1) 0.3244(8) 0.1191(5) 0.186(7) Uani 1.00 1 d .
F(7) F 0.407(1) 0.421(1) 0.0832(6) 0.30(1) Uani 1.00 1 d .
F(8) F 0.453(2) 0.306(2) 0.078(1) 0.44(2) Uani 1.00 1 d .
C(1) C 0.2579(9) 0.156(1) 0.1593(6) 0.063(5) Uani 1.00 1 d .
C(2) C 0.233(1) 0.232(1) 0.1980(6) 0.073(6) Uani 1.00 1 d .
C(3) C 0.360(1) 0.0054(8) 0.1717(6) 0.060(5) Uani 1.00 1 d .
C(4) C 0.4134(9) -0.0417(9) 0.2188(6) 0.057(5) Uani 1.00 1 d .
C(5) C 0.4481(8) 0.1841(9) 0.2150(5) 0.045(4) Uani 1.00 1 d .
C(6) C 0.5241(7) 0.1781(8) 0.2688(5) 0.044(4) Uani 1.00 1 d .
C(7) C 0.198(1) 0.287(1) 0.3168(7) 0.058(6) Uani 1.00 1 d .
C(8) C 0.243(1) 0.370(1) 0.3179(9) 0.087(7) Uani 1.00 1 d .
C(9) C 0.229(1) 0.440(1) 0.357(1) 0.098(9) Uani 1.00 1 d .
C(10) C 0.176(1) 0.431(2) 0.3936(9) 0.11(1) Uani 1.00 1 d .
C(11) C 0.134(1) 0.351(2) 0.393(1) 0.12(1) Uani 1.00 1 d .
C(12) C 0.145(1) 0.278(1) 0.3579(8) 0.084(7) Uani 1.00 1 d .
C(13) C 0.1050(9) 0.128(1) 0.2445(6) 0.051(5) Uani 1.00 1 d .
C(14) C 0.030(1) 0.159(1) 0.224(1) 0.14(1) Uani 1.00 1 d .
C(15) C -0.053(1) 0.109(2) 0.206(1) 0.17(1) Uani 1.00 1 d .
C(16) C -0.063(1) 0.027(2) 0.208(1) 0.12(1) Uani 1.00 1 d .
C(17) C 0.009(2) -0.006(1) 0.2269(9) 0.105(9) Uani 1.00 1 d .
C(18) C 0.098(1) 0.044(1) 0.2472(8) 0.088(8) Uani 1.00 1 d .
C(19) C 0.2791(9) -0.1103(9) 0.2805(6) 0.050(5) Uani 1.00 1 d .
C(20) C 0.251(1) -0.125(1) 0.3316(7) 0.069(6) Uani 1.00 1 d .
C(21) C 0.177(1) -0.184(1) 0.3273(9) 0.108(9) Uani 1.00 1 d .
C(22) C 0.128(1) -0.231(2) 0.274(1) 0.12(1) Uani 1.00 1 d .
C(23) C 0.157(1) -0.217(1) 0.2236(9) 0.091(7) Uani 1.00 1 d .
C(24) C 0.232(1) -0.157(1) 0.2261(7) 0.074(6) Uani 1.00 1 d .
C(25) C 0.4622(9) -0.046(1) 0.3466(6) 0.045(5) Uani 1.00 1 d .
C(26) C 0.499(1) 0.012(1) 0.3966(7) 0.065(6) Uani 1.00 1 d .
C(27) C 0.566(1) -0.004(1) 0.4428(7) 0.080(7) Uani 1.00 1 d .
C(28) C 0.599(1) -0.082(1) 0.4355(8) 0.082(7) Uani 1.00 1 d .
C(29) C 0.562(1) -0.144(1) 0.386(1) 0.099(8) Uani 1.00 1 d .
C(30) C 0.494(1) -0.124(1) 0.3409(8) 0.080(7) Uani 1.00 1 d .
C(31) C 0.7109(9) 0.2284(9) 0.3308(6) 0.047(5) Uani 1.00 1 d .
C(32) C 0.799(1) 0.248(1) 0.3303(7) 0.071(6) Uani 1.00 1 d .
C(33) C 0.866(1) 0.229(1) 0.3753(9) 0.093(8) Uani 1.00 1 d .
C(34) C 0.843(1) 0.188(1) 0.4207(8) 0.087(7) Uani 1.00 1 d .
C(35) C 0.757(1) 0.166(1) 0.4216(7) 0.076(6) Uani 1.00 1 d .
C(36) C 0.688(1) 0.184(1) 0.3769(7) 0.065(6) Uani 1.00 1 d .
C(37) C 0.6510(9) 0.218(1) 0.2014(6) 0.052(5) Uani 1.00 1 d .
C(38) C 0.616(1) 0.2525(9) 0.1494(6) 0.060(5) Uani 1.00 1 d .
C(39) C 0.626(1) 0.220(1) 0.0933(6) 0.074(6) Uani 1.00 1 d .
C(40) C 0.672(1) 0.152(1) 0.0879(7) 0.088(7) Uani 1.00 1 d .
C(41) C 0.705(1) 0.115(1) 0.1364(8) 0.087(7) Uani 1.00 1 d .
C(42) C 0.696(1) 0.148(1) 0.1950(7) 0.067(6) Uani 1.00 1 d .
C(43) C 0.6138(9) 0.4924(9) 0.0508(5) 0.055(5) Uani 1.00 1 d .
C(44) C 0.6941(8) 0.4490(9) 0.0738(6) 0.050(5) Uani 1.00 1 d .
C(45) C 0.5419(9) 0.6585(8) 0.0825(6) 0.050(5) Uani 1.00 1 d .
C(46) C 0.5667(8) 0.7414(8) 0.1298(6) 0.050(5) Uani 1.00 1 d .
C(47) C 0.5806(9) 0.5456(8) 0.1683(5) 0.050(5) Uani 1.00 1 d .
C(48) C 0.6237(9) 0.5940(8) 0.2349(5) 0.051(5) Uani 1.00 1 d .
C(49) C 0.837(1) 0.532(1) 0.0289(7) 0.063(6) Uani 1.00 1 d .
C(50) C 0.844(1) 0.606(1) 0.0053(8) 0.090(8) Uani 1.00 1 d .
C(51) C 0.872(2) 0.612(2) -0.046(1) 0.14(1) Uani 1.00 1 d .
C(52) C 0.897(2) 0.541(2) -0.075(1) 0.14(1) Uani 1.00 1 d .
C(53) C 0.894(2) 0.465(2) -0.053(1) 0.15(1) Uani 1.00 1 d .
C(54) C 0.862(1) 0.458(1) -0.0014(9) 0.119(9) Uani 1.00 1 d .
C(55) C 0.878(1) 0.472(1) 0.1436(7) 0.057(6) Uani 1.00 1 d .
C(56) C 0.956(1) 0.522(1) 0.1783(7) 0.073(6) Uani 1.00 1 d .
C(57) C 1.018(1) 0.487(2) 0.2177(8) 0.095(8) Uani 1.00 1 d .
C(58) C 1.001(2) 0.399(2) 0.220(1) 0.11(1) Uani 1.00 1 d .
C(59) C 0.924(2) 0.354(2) 0.188(1) 0.13(1) Uani 1.00 1 d .
C(60) C 0.862(1) 0.386(1) 0.1481(9) 0.096(8) Uani 1.00 1 d .
C(61) C 0.703(1) 0.8486(9) 0.0881(6) 0.052(5) Uani 1.00 1 d .
C(62) C 0.630(1) 0.876(1) 0.0521(7) 0.078(7) Uani 1.00 1 d .
C(63) C 0.645(1) 0.927(1) 0.0105(7) 0.087(7) Uani 1.00 1 d .
C(64) C 0.734(2) 0.952(1) 0.0065(8) 0.094(9) Uani 1.00 1 d .
C(65) C 0.803(2) 0.924(1) 0.041(1) 0.12(1) Uani 1.00 1 d .
C(66) C 0.789(1) 0.869(1) 0.0819(8) 0.076(7) Uani 1.00 1 d .
C(67) C 0.716(1) 0.847(1) 0.2182(7) 0.053(5) Uani 1.00 1 d .
C(68) C 0.676(1) 0.919(1) 0.2290(8) 0.097(8) Uani 1.00 1 d .
C(69) C 0.695(2) 0.967(1) 0.2864(9) 0.110(9) Uani 1.00 1 d .
C(70) C 0.759(1) 0.947(1) 0.3311(9) 0.092(8) Uani 1.00 1 d .
C(71) C 0.798(1) 0.877(1) 0.3229(9) 0.113(9) Uani 1.00 1 d .
C(72) C 0.778(1) 0.827(1) 0.2652(8) 0.087(7) Uani 1.00 1 d .
C(73) C 0.627(1) 0.605(1) 0.3615(6) 0.061(6) Uani 1.00 1 d .
C(74) C 0.698(1) 0.666(1) 0.3735(7) 0.073(6) Uani 1.00 1 d .
C(75) C 0.735(1) 0.712(1) 0.4326(9) 0.104(8) Uani 1.00 1 d .
C(76) C 0.695(2) 0.691(2) 0.4784(9) 0.12(1) Uani 1.00 1 d .
C(77) C 0.625(2) 0.633(1) 0.4671(9) 0.12(1) Uani 1.00 1 d .
C(78) C 0.589(1) 0.589(1) 0.4102(7) 0.079(7) Uani 1.00 1 d .
C(79) C 0.463(1) 0.552(1) 0.2698(6) 0.049(5) Uani 1.00 1 d .
C(80) C 0.436(1) 0.629(1) 0.2931(7) 0.074(6) Uani 1.00 1 d .
C(81) C 0.350(1) 0.642(1) 0.2732(8) 0.094(8) Uani 1.00 1 d .
C(82) C 0.287(1) 0.584(1) 0.2273(9) 0.098(8) Uani 1.00 1 d .
C(83) C 0.316(1) 0.509(1) 0.2043(7) 0.084(7) Uani 1.00 1 d .
C(84) C 0.402(1) 0.495(1) 0.2260(6) 0.057(5) Uani 1.00 1 d .
C(85) C 0.528(1) 0.335(1) 0.3974(6) 0.051(5) Uani 1.00 1 d .
C(86) C 0.613(1) 0.372(1) 0.4336(6) 0.059(6) Uani 1.00 1 d .
C(87) C 0.650(1) 0.344(1) 0.4863(7) 0.091(8) Uani 1.00 1 d .
C(88) C 0.597(1) 0.278(1) 0.5035(7) 0.079(8) Uani 1.00 1 d .
C(89) C 0.516(1) 0.246(1) 0.4712(8) 0.083(7) Uani 1.00 1 d .
C(90) C 0.479(1) 0.269(1) 0.4165(7) 0.068(6) Uani 1.00 1 d .
C(91) C 0.809(1) 0.495(1) 0.3119(7) 0.062(6) Uani 1.00 1 d .
C(92) C 0.822(1) 0.479(1) 0.3708(7) 0.075(6) Uani 1.00 1 d .
C(93) C 0.886(1) 0.532(2) 0.4174(9) 0.120(9) Uani 1.00 1 d .
C(94) C 0.938(1) 0.602(2) 0.405(1) 0.12(1) Uani 1.00 1 d .
C(95) C 0.924(1) 0.620(1) 0.347(1) 0.111(8) Uani 1.00 1 d .
C(96) C 0.859(1) 0.566(1) 0.3012(7) 0.078(7) Uani 1.00 1 d .
C(97) C 0.086(2) 0.843(2) 0.027(1) 0.14(1) Uani 1.00 1 d .
C(98) C 0.096(1) 0.022(2) 0.4269(9) 0.12(1) Uani 1.00 1 d .
B(1) B 0.332(2) 0.790(4) 0.070(1) 0.18(2) Uani 1.00 1 d .
B(2) B 0.3890 0.3420 0.0770 0.108(9) Uiso 1.00 1 d .
H(8) H 0.284(1) 0.378(1) 0.2925(9) 0.108(8) Uiso 1.00 1 c .
H(9) H 0.257(1) 0.497(1) 0.356(1) 0.119(9) Uiso 1.00 1 c .
H(10) H 0.168(1) 0.479(2) 0.4205(9) 0.129(9) Uiso 1.00 1 c .
H(11) H 0.095(1) 0.344(2) 0.420(1) 0.15(1) Uiso 1.00 1 c .
H(12) H 0.116(1) 0.222(1) 0.3607(8) 0.102(8) Uiso 1.00 1 c .
H(14) H 0.034(1) 0.218(1) 0.219(1) 0.15(1) Uiso 1.00 1 c .
H(15) H -0.105(1) 0.136(2) 0.194(1) 0.19(1) Uiso 1.00 1 c .
H(16) H -0.121(1) -0.008(2) 0.196(1) 0.15(1) Uiso 1.00 1 c .
H(17) H 0.003(2) -0.068(1) 0.2262(9) 0.124(9) Uiso 1.00 1 c .
H(18) H 0.149(1) 0.017(1) 0.2624(8) 0.103(8) Uiso 1.00 1 c .
H(20) H 0.284(1) -0.094(1) 0.3706(7) 0.084(7) Uiso 1.00 1 c .
H(21) H 0.157(1) -0.193(1) 0.3630(9) 0.124(9) Uiso 1.00 1 c .
H(22) H 0.076(1) -0.272(2) 0.271(1) 0.14(1) Uiso 1.00 1 c .
H(23) H 0.126(1) -0.249(1) 0.1849(9) 0.095(7) Uiso 1.00 1 c .
H(24) H 0.251(1) -0.147(1) 0.1900(7) 0.081(6) Uiso 1.00 1 c .
H(26) H 0.477(1) 0.066(1) 0.4008(7) 0.079(6) Uiso 1.00 1 c .
H(27) H 0.590(1) 0.037(1) 0.4791(7) 0.093(7) Uiso 1.00 1 c .
H(28) H 0.648(1) -0.093(1) 0.4657(8) 0.096(8) Uiso 1.00 1 c .
H(29) H 0.583(1) -0.198(1) 0.382(1) 0.119(8) Uiso 1.00 1 c .
H(30) H 0.470(1) -0.166(1) 0.3050(8) 0.092(7) Uiso 1.00 1 c .
H(32) H 0.814(1) 0.275(1) 0.2983(7) 0.082(6) Uiso 1.00 1 c .
H(33) H 0.927(1) 0.245(1) 0.3754(9) 0.110(8) Uiso 1.00 1 c .
H(34) H 0.889(1) 0.175(1) 0.4522(8) 0.092(7) Uiso 1.00 1 c .
H(35) H 0.743(1) 0.137(1) 0.4531(7) 0.090(7) Uiso 1.00 1 c .
H(36) H 0.626(1) 0.169(1) 0.3779(7) 0.078(6) Uiso 1.00 1 c .
H(38) H 0.585(1) 0.3016(9) 0.1536(6) 0.075(6) Uiso 1.00 1 c .
H(39) H 0.602(1) 0.245(1) 0.0585(6) 0.093(7) Uiso 1.00 1 c .
H(40) H 0.679(1) 0.130(1) 0.0486(7) 0.112(8) Uiso 1.00 1 c .
H(41) H 0.736(1) 0.066(1) 0.1314(8) 0.108(8) Uiso 1.00 1 c .
H(42) H 0.720(1) 0.123(1) 0.2297(7) 0.081(6) Uiso 1.00 1 c .
H(50) H 0.828(1) 0.656(1) 0.0257(8) 0.111(8) Uiso 1.00 1 c .
H(51) H 0.874(2) 0.665(2) -0.062(1) 0.17(1) Uiso 1.00 1 c .
H(52) H 0.917(2) 0.545(2) -0.111(1) 0.17(2) Uiso 1.00 1 c .
H(53) H 0.913(2) 0.417(2) -0.073(1) 0.19(1) Uiso 1.00 1 c .
H(54) H 0.857(1) 0.404(1) 0.0136(9) 0.16(1) Uiso 1.00 1 c .
H(56) H 0.968(1) 0.582(1) 0.1753(7) 0.088(7) Uiso 1.00 1 c .
H(57) H 1.072(1) 0.522(2) 0.2419(8) 0.113(9) Uiso 1.00 1 c .
H(58) H 1.044(2) 0.373(2) 0.246(1) 0.15(1) Uiso 1.00 1 c .
H(59) H 0.912(2) 0.295(2) 0.192(1) 0.17(1) Uiso 1.00 1 c .
H(60) H 0.809(1) 0.349(1) 0.1245(9) 0.12(1) Uiso 1.00 1 c .
H(62) H 0.570(1) 0.858(1) 0.0560(7) 0.095(7) Uiso 1.00 1 c .
H(63) H 0.595(1) 0.945(1) -0.0148(7) 0.109(9) Uiso 1.00 1 c .
H(64) H 0.744(2) 0.990(1) -0.0218(8) 0.12(1) Uiso 1.00 1 c .
H(65) H 0.863(2) 0.942(1) 0.037(1) 0.15(1) Uiso 1.00 1 c .
H(66) H 0.839(1) 0.847(1) 0.1048(8) 0.097(8) Uiso 1.00 1 c .
H(68) H 0.636(1) 0.936(1) 0.1962(8) 0.12(1) Uiso 1.00 1 c .
H(69) H 0.664(2) 1.015(1) 0.2944(9) 0.14(1) Uiso 1.00 1 c .
H(70) H 0.776(1) 0.984(1) 0.3696(9) 0.102(8) Uiso 1.00 1 c .
H(71) H 0.839(1) 0.861(1) 0.3561(9) 0.124(9) Uiso 1.00 1 c .
H(72) H 0.806(1) 0.777(1) 0.2586(8) 0.099(7) Uiso 1.00 1 c .
H(74) H 0.725(1) 0.678(1) 0.3412(7) 0.081(6) Uiso 1.00 1 c .
H(75) H 0.786(1) 0.756(1) 0.4404(9) 0.109(8) Uiso 1.00 1 c .
H(76) H 0.720(2) 0.721(2) 0.5189(9) 0.14(1) Uiso 1.00 1 c .
H(77) H 0.599(2) 0.621(1) 0.4996(9) 0.13(1) Uiso 1.00 1 c .
H(78) H 0.537(1) 0.546(1) 0.4032(7) 0.096(8) Uiso 1.00 1 c .
H(80) H 0.477(1) 0.672(1) 0.3225(7) 0.087(7) Uiso 1.00 1 c .
H(81) H 0.329(1) 0.691(1) 0.2916(8) 0.110(8) Uiso 1.00 1 c .
H(82) H 0.228(1) 0.596(1) 0.2107(9) 0.12(1) Uiso 1.00 1 c .
H(83) H 0.275(1) 0.467(1) 0.1737(7) 0.097(7) Uiso 1.00 1 c .
H(84) H 0.421(1) 0.443(1) 0.2103(6) 0.067(6) Uiso 1.00 1 c .
H(86) H 0.646(1) 0.418(1) 0.4209(6) 0.074(6) Uiso 1.00 1 c .
H(87) H 0.709(1) 0.368(1) 0.5098(7) 0.108(8) Uiso 1.00 1 c .
H(89) H 0.481(1) 0.205(1) 0.4870(8) 0.103(8) Uiso 1.00 1 c .
H(90) H 0.421(1) 0.242(1) 0.3927(7) 0.082(6) Uiso 1.00 1 c .
H(92) H 0.786(1) 0.431(1) 0.3796(7) 0.083(6) Uiso 1.00 1 c .
H(93) H 0.895(1) 0.521(2) 0.4583(9) 0.135(9) Uiso 1.00 1 c .
H(95) H 0.943(1) 0.676(1) 0.338(1) 0.126(9) Uiso 1.00 1 c .
H(96) H 0.849(1) 0.578(1) 0.2605(7) 0.091(7) Uiso 1.00 1 c .
H(101) H 0.2793(9) 0.176(1) 0.1266(6) 0.078(6) Uiso 1.00 1 c .
H(102) H 0.2066(9) 0.112(1) 0.1431(6) 0.078(6) Uiso 1.00 1 c .
H(201) H 0.180(1) 0.250(1) 0.1759(6) 0.095(7) Uiso 1.00 1 c .
H(202) H 0.281(1) 0.280(1) 0.2086(6) 0.095(7) Uiso 1.00 1 c .
H(301) H 0.302(1) -0.0274(8) 0.1539(6) 0.075(6) Uiso 1.00 1 c .
H(302) H 0.392(1) 0.0117(8) 0.1407(6) 0.075(6) Uiso 1.00 1 c .
H(401) H 0.4760(9) -0.0199(9) 0.2271(6) 0.070(6) Uiso 1.00 1 c .
H(402) H 0.4039(9) -0.1020(9) 0.2030(6) 0.070(6) Uiso 1.00 1 c .
H(431) H 0.5591(9) 0.4542(9) 0.0460(5) 0.061(5) Uiso 1.00 1 c .
H(432) H 0.6167(9) 0.5096(9) 0.0125(5) 0.061(5) Uiso 1.00 1 c .
H(441) H 0.6993(8) 0.4051(9) 0.0422(6) 0.060(5) Uiso 1.00 1 c .
H(442) H 0.6847(8) 0.4232(9) 0.1080(6) 0.060(5) Uiso 1.00 1 c .
H(451) H 0.5475(9) 0.6719(8) 0.0438(6) 0.058(5) Uiso 1.00 1 c .
H(452) H 0.4817(9) 0.6324(8) 0.0795(6) 0.058(5) Uiso 1.00 1 c .
H(461) H 0.5517(8) 0.7295(8) 0.1667(6) 0.061(5) Uiso 1.00 1 c .
H(462) H 0.5343(8) 0.7853(8) 0.1148(6) 0.061(5) Uiso 1.00 1 c .
H(471) H 0.5173(9) 0.5460(8) 0.1608(5) 0.061(5) Uiso 1.00 1 c .
H(472) H 0.5925(9) 0.4874(8) 0.1673(5) 0.061(5) Uiso 1.00 1 c .
H(481) H 0.6105(9) 0.6519(8) 0.2379(5) 0.059(5) Uiso 1.00 1 c .
H(482) H 0.6872(9) 0.5950(8) 0.2437(5) 0.059(5) Uiso 1.00 1 c .
H(501) H 0.4687(8) 0.1710(9) 0.1787(5) 0.053(5) Uiso 1.00 1 c .
H(502) H 0.4351(8) 0.2420(9) 0.2188(5) 0.053(5) Uiso 1.00 1 c .
H(601) H 0.5394(7) 0.1210(8) 0.2648(5) 0.051(5) Uiso 1.00 1 c .
H(602) H 0.5041(7) 0.1901(8) 0.3054(5) 0.051(5) Uiso 1.00 1 c .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
H H 0.000 0.000
; 
International Tables for Crystallography 
(1992, Vol. C, Table 6.1.1.4) 
;
Cl Cl 0.148 0.159
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
P P 0.102 0.094
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
Pd Pd -0.999 1.007
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
Pt Pt -1.703 8.390
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
S S 0.125 0.123
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
F F 0.017 0.010
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
B B 0.001 0.001
; 
International Tables for Crystallography 
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(T1) S(1) 2.344(4) yes
P(T1) S(2) 2.344(4) yes
P(T1) P(4) 2.305(4) yes
P(T1) P(8) 2.295(4) yes
P(D1) C(L1) 2.377(4) yes
P(D1) P(1) 2.231(4) yes
P(D1) P(2) 2.317(4) yes
P(D1) P(3) 2.326(4) yes
P(D2) C(L2) 2.358(4) yes
P(D2) P(5) 2.214(3) yes
P(D2) P(6) 2.343(4) yes
P(D2) P(7) 2.324(4) yes
C(L3) C(88) 1.74(2) yes
C(L4) C(94) 1.73(2) yes
C(L5) C(97) 1.79(3) yes
C(L6) C(97) 1.69(2) yes
C(L7) C(97) 1.69(3) yes
C(L8) C(L9) 1.88(3) yes
C(L8) C(L13) 1.92(3) yes
C(L8) C(98) 1.96(3) yes
C(L9) C(L10) 1.21(4) yes
C(L9) C(98) 1.66(3) yes
C(L10) C(L11) 1.93(2) yes
C(L10) C(98) 1.60(3) yes
C(L11) C(L12) 1.76(3) yes
C(L11) C(98) 1.94(3) yes
C(L12) C(L13) 1.18(4) yes
C(L12) C(98) 1.55(3) yes
C(L13) C(98) 1.58(3) yes
S(1) C(85) 1.81(2) yes
S(2) C(91) 1.75(1) yes
P(1) C(1) 1.80(1) yes
P(1) C(3) 1.85(1) yes
P(1) C(5) 1.79(1) yes
P(2) C(2) 1.84(2) yes
P(2) C(7) 1.81(2) yes
P(2) C(13) 1.80(1) yes
P(3) C(4) 1.84(2) yes
P(3) C(19) 1.82(1) yes
P(3) C(25) 1.79(1) yes
P(4) C(6) 1.83(1) yes
P(4) C(31) 1.82(1) yes
P(4) C(37) 1.83(2) yes
P(5) C(43) 1.83(1) yes
P(5) C(45) 1.81(1) yes
P(5) C(47) 1.82(1) yes
P(6) C(44) 1.82(1) yes
P(6) C(49) 1.82(2) yes
P(6) C(55) 1.81(2) yes
P(7) C(46) 1.85(1) yes
P(7) C(61) 1.85(2) yes
P(7) C(67) 1.83(1) yes
P(8) C(48) 1.83(1) yes
P(8) C(73) 1.81(1) yes
P(8) C(79) 1.79(2) yes
F(1) B(1) 1.37(5) yes
F(2) B(1) 1.41(4) yes
F(3) B(1) 1.22(5) yes
F(4) B(1) 1.25(5) yes
F(5) B(2) 1.29(1) yes
F(6) B(2) 1.28(1) yes
F(7) B(2) 1.24(2) yes
F(8) B(2) 1.20(3) yes
C(1) C(2) 1.55(2) yes
C(1) H(101) 0.96(2) no
C(1) H(102) 0.96(2) no
C(2) H(201) 0.96(2) no
C(2) H(202) 0.96(2) no
C(3) C(4) 1.54(2) yes
C(3) H(301) 0.96(2) no
C(3) H(302) 0.96(2) no
C(4) H(401) 0.96(2) no
C(4) H(402) 0.96(2) no
C(5) C(6) 1.53(2) yes
C(5) H(501) 0.96(2) no
C(5) H(502) 0.96(2) no
C(6) H(601) 0.96(2) no
C(6) H(602) 0.96(2) no
C(7) C(8) 1.41(2) yes
C(7) C(12) 1.39(3) yes
C(8) C(9) 1.40(3) yes
C(8) H(8) 0.96(3) no
C(9) C(10) 1.31(3) yes
C(9) H(9) 0.96(3) no
C(10) C(11) 1.34(3) yes
C(10) H(10) 0.96(3) no
C(11) C(12) 1.37(3) yes
C(11) H(11) 0.96(3) no
C(12) H(12) 0.96(3) no
C(13) C(14) 1.33(3) yes
C(13) C(18) 1.34(3) yes
C(14) C(15) 1.38(3) yes
C(14) H(14) 0.96(3) no
C(15) C(16) 1.31(4) yes
C(15) H(15) 0.96(3) no
C(16) C(17) 1.29(3) yes
C(16) H(16) 0.96(3) no
C(17) C(18) 1.46(3) yes
C(17) H(17) 0.96(3) no
C(18) H(18) 0.96(3) no
C(19) C(20) 1.37(2) yes
C(19) C(24) 1.36(2) yes
C(20) C(21) 1.38(2) yes
C(20) H(20) 0.96(2) no
C(21) C(22) 1.36(3) yes
C(21) H(21) 0.96(3) no
C(22) C(23) 1.37(3) yes
C(22) H(22) 0.96(3) no
C(23) C(24) 1.40(2) yes
C(23) H(23) 0.96(2) no
C(24) H(24) 0.96(2) no
C(25) C(26) 1.34(2) yes
C(25) C(30) 1.40(2) yes
C(26) C(27) 1.39(2) yes
C(26) H(26) 0.96(2) no
C(27) C(28) 1.39(3) yes
C(27) H(27) 0.96(2) no
C(28) C(29) 1.36(3) yes
C(28) H(28) 0.96(2) no
C(29) C(30) 1.40(3) yes
C(29) H(29) 0.96(3) no
C(30) H(30) 0.96(2) no
C(31) C(32) 1.36(2) yes
C(31) C(36) 1.43(2) yes
C(32) C(33) 1.38(2) yes
C(32) H(32) 0.96(2) no
C(33) C(34) 1.39(3) yes
C(33) H(33) 0.96(3) no
C(34) C(35) 1.34(3) yes
C(34) H(34) 0.96(2) no
C(35) C(36) 1.40(2) yes
C(35) H(35) 0.96(3) no
C(36) H(36) 0.96(2) no
C(37) C(38) 1.41(2) yes
C(37) C(42) 1.38(2) yes
C(38) C(39) 1.37(2) yes
C(38) H(38) 0.96(2) no
C(39) C(40) 1.36(3) yes
C(39) H(39) 0.96(2) no
C(40) C(41) 1.36(3) yes
C(40) H(40) 0.96(3) no
C(41) C(42) 1.42(2) yes
C(41) H(41) 0.96(3) no
C(42) H(42) 0.96(2) no
C(43) C(44) 1.52(2) yes
C(43) H(431) 0.96(2) no
C(43) H(432) 0.96(2) no
C(44) H(441) 0.96(2) no
C(44) H(442) 0.96(2) no
C(45) C(46) 1.54(2) yes
C(45) H(451) 0.96(2) no
C(45) H(452) 0.96(2) no
C(46) H(461) 0.96(2) no
C(46) H(462) 0.96(2) no
C(47) C(48) 1.58(2) yes
C(47) H(471) 0.96(2) no
C(47) H(472) 0.96(2) no
C(48) H(481) 0.96(2) no
C(48) H(482) 0.96(2) no
C(49) C(50) 1.35(3) yes
C(49) C(54) 1.42(3) yes
C(50) C(51) 1.35(3) yes
C(50) H(50) 0.96(3) no
C(51) C(52) 1.37(4) yes
C(51) H(51) 0.96(4) no
C(52) C(53) 1.35(4) yes
C(52) H(52) 0.96(4) no
C(53) C(54) 1.40(4) yes
C(53) H(53) 0.96(4) no
C(54) H(54) 0.96(3) no
C(55) C(56) 1.39(2) yes
C(55) C(60) 1.39(3) yes
C(56) C(57) 1.38(3) yes
C(56) H(56) 0.96(3) no
C(57) C(58) 1.40(4) yes
C(57) H(57) 0.96(2) no
C(58) C(59) 1.33(3) yes
C(58) H(58) 0.96(4) no
C(59) C(60) 1.36(3) yes
C(59) H(59) 0.96(4) no
C(60) H(60) 0.96(2) no
C(61) C(62) 1.40(2) yes
C(61) C(66) 1.38(2) yes
C(62) C(63) 1.37(3) yes
C(62) H(62) 0.96(3) no
C(63) C(64) 1.43(3) yes
C(63) H(63) 0.96(3) no
C(64) C(65) 1.34(3) yes
C(64) H(64) 0.96(3) no
C(65) C(66) 1.39(3) yes
C(65) H(65) 0.96(3) no
C(66) H(66) 0.96(2) no
C(67) C(68) 1.39(3) yes
C(67) C(72) 1.36(2) yes
C(68) C(69) 1.38(3) yes
C(68) H(68) 0.96(3) no
C(69) C(70) 1.36(3) yes
C(69) H(69) 0.96(3) no
C(70) C(71) 1.33(3) yes
C(70) H(70) 0.96(3) no
C(71) C(72) 1.40(2) yes
C(71) H(71) 0.96(3) no
C(72) H(72) 0.96(3) no
C(73) C(74) 1.33(2) yes
C(73) C(78) 1.41(2) yes
C(74) C(75) 1.42(2) yes
C(74) H(74) 0.96(2) no
C(75) C(76) 1.39(3) yes
C(75) H(75) 0.96(3) no
C(76) C(77) 1.29(3) yes
C(76) H(76) 0.96(3) no
C(77) C(78) 1.36(2) yes
C(77) H(77) 0.96(3) no
C(78) H(78) 0.96(2) no
C(79) C(80) 1.41(2) yes
C(79) C(84) 1.37(2) yes
C(80) C(81) 1.36(3) yes
C(80) H(80) 0.96(2) no
C(81) C(82) 1.41(2) yes
C(81) H(81) 0.96(3) no
C(82) C(83) 1.39(3) yes
C(82) H(82) 0.96(3) no
C(83) C(84) 1.38(2) yes
C(83) H(83) 0.96(2) no
C(84) H(84) 0.96(2) no
C(85) C(86) 1.41(2) yes
C(85) C(90) 1.39(2) yes
C(86) C(87) 1.37(2) yes
C(86) H(86) 0.96(2) no
C(87) C(88) 1.41(3) yes
C(87) H(87) 0.96(2) no
C(88) C(89) 1.32(3) yes
C(89) C(90) 1.37(2) yes
C(89) H(89) 0.96(3) no
C(90) H(90) 0.96(2) no
C(91) C(92) 1.38(2) yes
C(91) C(96) 1.37(2) yes
C(92) C(93) 1.39(2) yes
C(92) H(92) 0.96(2) no
C(93) C(94) 1.39(3) yes
C(93) H(93) 0.96(3) no
C(94) C(95) 1.39(3) yes
C(95) C(96) 1.40(2) yes
C(95) H(95) 0.96(3) no
C(96) H(96) 0.96(2) no
