#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:14:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179833 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/29/7012951.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_7012951
loop_
_publ_author_name
'Lassahn, Paul-Gerhard'
'Lozan, Vasile'
'Wu, Biao'
'Weller, Andrew S.'
'Janiak, Christoph'
_publ_section_title
;
 Dihalogeno(diphosphane)metal(ii) complexes (metal = Co, Ni, Pd) as
 pre-catalysts for the vinyl/addition polymerization of norbornene ?
 elucidation of the activation process with B(C6F5)3/AlEt3 or
 Ag[closo-1-CB11H12] and evidence for the in situ formation of ?naked?
 Pd2+ as a highly active speciesElectronic supplementary information
 (ESI) available: Full 1H, 19F and 31P NMR data of compounds 5 and 6 in
 combination with different amounts of B(C6F5)3/AlEt3. See
 http://www.rsc.org/suppdata/dt/b3/b302937a/
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4437
_journal_paper_doi               10.1039/b302937a
_journal_year                    2003
_chemical_formula_moiety         'Pd{Ph2P(CH2)2PPh2}2, 2[ClB(C6F5)3], 4CH2Cl2'
_chemical_formula_sum            'C92 H56 B2 Cl10 F30 P4 Pd'
_chemical_formula_weight         2337.77
_chemical_name_systematic
; 
[Bis(1,2-(diphenylphosphino)ethane)palladium(II)]-
di[chloro-tris(pentafluorophenyl)borate]-
tetrakis methylene chloride 
;
_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                103.811(4)
_cell_angle_beta                 104.192(4)
_cell_angle_gamma                91.833(4)
_cell_formula_units_Z            1
_cell_length_a                   10.909(3)
_cell_length_b                   14.192(3)
_cell_length_c                   16.104(4)
_cell_measurement_temperature    213(2)
_cell_volume                     2336.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS CCD diffractometer'
_diffrn_measurement_method       'ω 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18052
_diffrn_reflns_theta_full        25.56
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             1164
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1135
_reflns_number_gt                5827
_reflns_number_total             8734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b302937a.txt
_cod_data_source_block           l3
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        2336.2(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012951
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
B B 0.6357(4) -0.7590(3) 0.2249(3) 0.0344(10) Uani 1 1 d . . .
Pd Pd 0.5000 0.0000 -0.5000 0.02589(12) Uani 1 2 d S . .
P1 P 0.71973(8) -0.00603(7) -0.47674(6) 0.0283(2) Uani 1 1 d . . .
P2 P 0.50596(8) 0.13434(6) -0.37966(6) 0.0277(2) Uani 1 1 d . . .
C1 C 0.7414(3) -0.0493(3) -0.5882(2) 0.0346(9) Uani 1 1 d . . .
H1A H 0.7191 -0.0002 -0.6216 0.041 Uiso 1 1 calc R . .
H1B H 0.8304 -0.0608 -0.5847 0.041 Uiso 1 1 calc R . .
C2 C 0.3436(3) 0.1435(3) -0.3653(2) 0.0357(9) Uani 1 1 d . . .
H2A H 0.3476 0.1594 -0.3020 0.043 Uiso 1 1 calc R . .
H2B H 0.3066 0.1967 -0.3891 0.043 Uiso 1 1 calc R . .
C3 C 0.7714(3) -0.0985(2) -0.4189(2) 0.0319(8) Uani 1 1 d . . .
C4 C 0.8716(4) -0.1521(3) -0.4342(3) 0.0453(10) Uani 1 1 d . . .
H4A H 0.9126 -0.1420 -0.4767 0.054 Uiso 1 1 calc R . .
C5 C 0.9112(4) -0.2201(3) -0.3874(3) 0.0595(13) Uani 1 1 d . . .
H5A H 0.9780 -0.2571 -0.3987 0.071 Uiso 1 1 calc R . .
C6 C 0.8525(4) -0.2335(3) -0.3242(3) 0.0583(13) Uani 1 1 d . . .
H6A H 0.8798 -0.2797 -0.2921 0.070 Uiso 1 1 calc R . .
C7 C 0.7546(4) -0.1803(3) -0.3075(3) 0.0538(11) Uani 1 1 d . . .
H7A H 0.7157 -0.1892 -0.2636 0.065 Uiso 1 1 calc R . .
C8 C 0.7132(4) -0.1134(3) -0.3558(3) 0.0405(9) Uani 1 1 d . . .
H8A H 0.6449 -0.0778 -0.3454 0.049 Uiso 1 1 calc R . .
C9 C 0.8379(3) 0.0978(3) -0.4240(2) 0.0315(8) Uani 1 1 d . . .
C10 C 0.8305(4) 0.1805(3) -0.4554(2) 0.0385(9) Uani 1 1 d . . .
H10A H 0.7656 0.1826 -0.5054 0.046 Uiso 1 1 calc R . .
C11 C 0.9191(4) 0.2605(3) -0.4128(3) 0.0489(11) Uani 1 1 d . . .
H11A H 0.9139 0.3170 -0.4338 0.059 Uiso 1 1 calc R . .
C12 C 1.0147(4) 0.2572(3) -0.3398(3) 0.0487(11) Uani 1 1 d . . .
H12A H 1.0744 0.3115 -0.3111 0.058 Uiso 1 1 calc R . .
C13 C 1.0230(4) 0.1747(3) -0.3090(3) 0.0439(10) Uani 1 1 d . . .
H13A H 1.0887 0.1727 -0.2595 0.053 Uiso 1 1 calc R . .
C14 C 0.9356(3) 0.0949(3) -0.3504(2) 0.0376(9) Uani 1 1 d . . .
H14A H 0.9417 0.0386 -0.3291 0.045 Uiso 1 1 calc R . .
C15 C 0.5525(3) 0.2528(2) -0.3921(2) 0.0333(8) Uani 1 1 d . . .
C16 C 0.5403(4) 0.2654(3) -0.4764(3) 0.0392(9) Uani 1 1 d . . .
H16A H 0.5145 0.2116 -0.5259 0.047 Uiso 1 1 calc R . .
C17 C 0.5658(4) 0.3568(3) -0.4881(3) 0.0526(11) Uani 1 1 d . . .
H17A H 0.5562 0.3653 -0.5454 0.063 Uiso 1 1 calc R . .
C18 C 0.6050(4) 0.4345(3) -0.4158(3) 0.0587(12) Uani 1 1 d . . .
H18A H 0.6237 0.4964 -0.4237 0.070 Uiso 1 1 calc R . .
C19 C 0.6174(4) 0.4236(3) -0.3320(3) 0.0572(12) Uani 1 1 d . . .
H19A H 0.6439 0.4779 -0.2831 0.069 Uiso 1 1 calc R . .
C20 C 0.5914(4) 0.3330(3) -0.3191(3) 0.0434(10) Uani 1 1 d . . .
H20A H 0.5997 0.3255 -0.2615 0.052 Uiso 1 1 calc R . .
C21 C 0.6019(3) 0.1209(2) -0.2750(2) 0.0310(8) Uani 1 1 d . . .
C22 C 0.5504(4) 0.0634(3) -0.2305(2) 0.0408(9) Uani 1 1 d . . .
H22A H 0.4648 0.0379 -0.2517 0.049 Uiso 1 1 calc R . .
C23 C 0.6252(5) 0.0440(3) -0.1554(3) 0.0524(11) Uani 1 1 d . . .
H23A H 0.5910 0.0043 -0.1258 0.063 Uiso 1 1 calc R . .
C24 C 0.7508(5) 0.0828(3) -0.1232(3) 0.0565(12) Uani 1 1 d . . .
H24A H 0.8019 0.0689 -0.0722 0.068 Uiso 1 1 calc R . .
C25 C 0.8012(4) 0.1416(3) -0.1655(3) 0.0503(11) Uani 1 1 d . . .
H25A H 0.8859 0.1691 -0.1425 0.060 Uiso 1 1 calc R . .
C26 C 0.7281(3) 0.1604(3) -0.2414(2) 0.0389(9) Uani 1 1 d . . .
H26A H 0.7632 0.1999 -0.2707 0.047 Uiso 1 1 calc R . .
C27 C 0.7548(3) -0.8068(3) 0.1902(2) 0.0327(8) Uani 1 1 d . . .
C28 C 0.8151(4) -0.8881(3) 0.2048(2) 0.0372(9) Uani 1 1 d . . .
C29 C 0.9121(4) -0.9224(3) 0.1686(3) 0.0426(10) Uani 1 1 d . . .
C30 C 0.9545(4) -0.8755(3) 0.1150(3) 0.0433(10) Uani 1 1 d . . .
C31 C 0.9003(4) -0.7939(3) 0.0978(2) 0.0394(9) Uani 1 1 d . . .
C32 C 0.8028(3) -0.7632(3) 0.1352(2) 0.0358(9) Uani 1 1 d . . .
C33 C 0.6845(3) -0.6458(3) 0.2817(2) 0.0359(9) Uani 1 1 d . . .
C34 C 0.6545(4) -0.5627(3) 0.2532(3) 0.0407(9) Uani 1 1 d . . .
C35 C 0.6952(4) -0.4689(3) 0.3044(3) 0.0538(12) Uani 1 1 d . . .
C36 C 0.7673(5) -0.4538(3) 0.3881(3) 0.0582(13) Uani 1 1 d . . .
C37 C 0.8032(4) -0.5325(4) 0.4205(3) 0.0549(12) Uani 1 1 d . . .
C38 C 0.7642(4) -0.6247(3) 0.3664(3) 0.0397(9) Uani 1 1 d . . .
C39 C 0.5063(3) -0.7704(3) 0.1458(2) 0.0350(9) Uani 1 1 d . . .
C40 C 0.4817(4) -0.8342(3) 0.0622(3) 0.0385(9) Uani 1 1 d . . .
C41 C 0.3675(4) -0.8460(3) -0.0017(3) 0.0483(11) Uani 1 1 d . . .
C42 C 0.2706(4) -0.7928(4) 0.0163(3) 0.0544(12) Uani 1 1 d . . .
C43 C 0.2886(4) -0.7290(3) 0.0980(3) 0.0515(11) Uani 1 1 d . . .
C44 C 0.4027(4) -0.7208(3) 0.1595(3) 0.0419(10) Uani 1 1 d . . .
F1 F 0.7813(2) -0.94058(17) 0.25709(16) 0.0561(6) Uani 1 1 d . . .
F2 F 0.9658(2) -1.00179(19) 0.18623(17) 0.0663(7) Uani 1 1 d . . .
F3 F 1.0506(2) -0.90707(19) 0.08011(17) 0.0650(7) Uani 1 1 d . . .
F4 F 0.9375(2) -0.74743(17) 0.04389(15) 0.0543(6) Uani 1 1 d . . .
F5 F 0.7494(2) -0.68504(16) 0.11245(15) 0.0480(6) Uani 1 1 d . . .
F6 F 0.5811(2) -0.56919(16) 0.17076(16) 0.0541(6) Uani 1 1 d . . .
F7 F 0.6626(3) -0.39204(17) 0.2703(2) 0.0782(9) Uani 1 1 d . . .
F8 F 0.8040(3) -0.36260(19) 0.4395(2) 0.0960(11) Uani 1 1 d . . .
F9 F 0.8750(3) -0.5197(2) 0.50419(17) 0.0797(9) Uani 1 1 d . . .
F10 F 0.8098(2) -0.69806(18) 0.40161(15) 0.0542(6) Uani 1 1 d . . .
F11 F 0.5704(2) -0.89065(16) 0.03831(14) 0.0530(6) Uani 1 1 d . . .
F12 F 0.3519(2) -0.90832(19) -0.08141(16) 0.0683(8) Uani 1 1 d . . .
F13 F 0.1609(2) -0.8011(2) -0.04581(18) 0.0807(9) Uani 1 1 d . . .
F14 F 0.1948(2) -0.6766(2) 0.1176(2) 0.0788(9) Uani 1 1 d . . .
F15 F 0.4109(2) -0.65888(16) 0.23969(15) 0.0510(6) Uani 1 1 d . . .
Cl1 Cl 0.58245(9) -0.82496(7) 0.30342(6) 0.0426(2) Uani 1 1 d . . .
C45 C 1.0144(10) 0.5074(5) -0.1339(6) 0.154(3) Uani 1 1 d . . .
H45A H 1.1028 0.5314 -0.1024 0.185 Uiso 1 1 calc R A 1
H45B H 0.9606 0.5500 -0.1043 0.185 Uiso 1 1 calc R A 1
Cl2 Cl 0.98920(18) 0.52194(12) -0.24038(14) 0.1127(6) Uani 1 1 d . B .
Cl3 Cl 0.9890(9) 0.3998(5) -0.1209(6) 0.172(4) Uani 0.50 1 d P B 1
Cl3' Cl 1.0504(10) 0.4069(7) -0.1119(7) 0.212(5) Uani 0.50 1 d P B 2
C46 C 0.5455(15) 0.3860(14) -0.0533(7) 0.292(10) Uani 1 1 d . . .
H46A H 0.5857 0.3443 -0.0160 0.350 Uiso 1 1 calc R C 1
H46B H 0.5100 0.4356 -0.0146 0.350 Uiso 1 1 calc R C 1
Cl4 Cl 0.6732(3) 0.4502(3) -0.06614(19) 0.2265(17) Uani 1 1 d . D .
Cl5 Cl 0.4172(6) 0.3159(4) -0.1198(3) 0.1476(17) Uani 0.50 1 d P D 1
Cl5' Cl 0.5383(5) 0.2948(3) -0.0939(3) 0.1018(12) Uani 0.50 1 d P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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'
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
C39 B C27 113.2(3) . . ?
C39 B C33 114.2(3) . . ?
C27 B C33 107.7(3) . . ?
C39 B Cl1 102.2(3) . . ?
C27 B Cl1 112.3(3) . . ?
C33 B Cl1 107.0(3) . . ?
P1 Pd P1 180.0 . 2_654 ?
P1 Pd P2 82.69(3) . 2_654 ?
P1 Pd P2 97.32(3) 2_654 2_654 ?
P1 Pd P2 97.31(3) . . ?
P1 Pd P2 82.68(3) 2_654 . ?
P2 Pd P2 180.0 2_654 . ?
C3 P1 C9 105.18(16) . . ?
C3 P1 C1 106.53(17) . . ?
C9 P1 C1 104.61(16) . . ?
C3 P1 Pd 110.03(12) . . ?
C9 P1 Pd 125.02(12) . . ?
C1 P1 Pd 104.14(12) . . ?
C21 P2 C15 108.24(17) . . ?
C21 P2 C2 105.15(17) . . ?
C15 P2 C2 104.47(16) . . ?
C21 P2 Pd 113.53(11) . . ?
C15 P2 Pd 116.27(12) . . ?
C2 P2 Pd 108.22(11) . . ?
C2 C1 P1 108.7(2) 2_654 . ?
C2 C1 H1A 110.0 2_654 . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 2_654 . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P2 111.9(2) 2_654 . ?
C1 C2 H2A 109.2 2_654 . ?
P2 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 2_654 . ?
P2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 119.2(3) . . ?
C8 C3 P1 119.1(3) . . ?
C4 C3 P1 121.7(3) . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6A 119.7 . . ?
C5 C6 H6A 119.7 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C3 C8 C7 120.5(4) . . ?
C3 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C14 119.7(3) . . ?
C10 C9 P1 120.3(3) . . ?
C14 C9 P1 120.0(3) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C13 C14 C9 119.8(4) . . ?
C13 C14 H14A 120.1 . . ?
C9 C14 H14A 120.1 . . ?
C16 C15 C20 119.4(3) . . ?
C16 C15 P2 119.2(3) . . ?
C20 C15 P2 121.2(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 120.9(4) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19A 119.8 . . ?
C20 C19 H19A 119.8 . . ?
C19 C20 C15 119.4(4) . . ?
C19 C20 H20A 120.3 . . ?
C15 C20 H20A 120.3 . . ?
C22 C21 C26 119.5(3) . . ?
C22 C21 P2 118.7(3) . . ?
C26 C21 P2 121.7(3) . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.1(4) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.3(4) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 120.0(4) . . ?
C25 C26 H26A 120.0 . . ?
C21 C26 H26A 120.0 . . ?
C32 C27 C28 112.6(3) . . ?
C32 C27 B 117.1(3) . . ?
C28 C27 B 130.2(3) . . ?
F1 C28 C29 114.6(3) . . ?
F1 C28 C27 121.3(3) . . ?
C29 C28 C27 124.1(4) . . ?
F2 C29 C30 119.7(4) . . ?
F2 C29 C28 120.4(4) . . ?
C30 C29 C28 120.0(4) . . ?
F3 C30 C29 120.8(4) . . ?
F3 C30 C31 119.6(4) . . ?
C29 C30 C31 119.5(4) . . ?
F4 C31 C30 121.1(4) . . ?
F4 C31 C32 120.6(4) . . ?
C30 C31 C32 118.2(4) . . ?
F5 C32 C31 115.4(3) . . ?
F5 C32 C27 119.0(3) . . ?
C31 C32 C27 125.6(4) . . ?
C38 C33 C34 112.4(3) . . ?
C38 C33 B 121.3(3) . . ?
C34 C33 B 126.3(3) . . ?
F6 C34 C35 115.1(4) . . ?
F6 C34 C33 120.8(3) . . ?
C35 C34 C33 124.1(4) . . ?
C36 C35 F7 119.9(4) . . ?
C36 C35 C34 120.1(4) . . ?
F7 C35 C34 119.9(4) . . ?
C35 C36 F8 120.5(5) . . ?
C35 C36 C37 119.2(4) . . ?
F8 C36 C37 120.3(5) . . ?
F9 C37 C36 120.5(4) . . ?
F9 C37 C38 120.6(4) . . ?
C36 C37 C38 118.9(4) . . ?
F10 C38 C37 115.1(4) . . ?
F10 C38 C33 119.8(3) . . ?
C37 C38 C33 125.1(4) . . ?
C44 C39 C40 112.7(3) . . ?
C44 C39 B 121.3(3) . . ?
C40 C39 B 125.8(3) . . ?
F11 C40 C41 115.0(3) . . ?
F11 C40 C39 120.9(3) . . ?
C41 C40 C39 124.1(4) . . ?
F12 C41 C42 119.9(4) . . ?
F12 C41 C40 120.5(4) . . ?
C42 C41 C40 119.7(4) . . ?
F13 C42 C41 120.4(4) . . ?
F13 C42 C43 120.6(4) . . ?
C41 C42 C43 119.0(4) . . ?
F14 C43 C44 120.6(4) . . ?
F14 C43 C42 120.2(4) . . ?
C44 C43 C42 119.2(4) . . ?
F15 C44 C43 115.3(4) . . ?
F15 C44 C39 119.3(3) . . ?
C43 C44 C39 125.3(4) . . ?
Cl3' C45 Cl3 23.4(6) . . ?
Cl3' C45 Cl2 121.5(6) . . ?
Cl3 C45 Cl2 118.8(6) . . ?
Cl3' C45 H45A 85.4 . . ?
Cl3 C45 H45A 107.6 . . ?
Cl2 C45 H45A 107.6 . . ?
Cl3' C45 H45B 122.8 . . ?
Cl3 C45 H45B 107.6 . . ?
Cl2 C45 H45B 107.6 . . ?
H45A C45 H45B 107.0 . . ?
Cl5' C46 Cl5 52.6(7) . . ?
Cl5' C46 Cl4 111.0(10) . . ?
Cl5 C46 Cl4 136.4(7) . . ?
Cl5' C46 H46A 65.3 . . ?
Cl5 C46 H46A 103.0 . . ?
Cl4 C46 H46A 103.0 . . ?
Cl5' C46 H46B 145.9 . . ?
Cl5 C46 H46B 103.0 . . ?
Cl4 C46 H46B 103.0 . . ?
H46A C46 H46B 105.1 . . ?
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
B C39 1.626(6) . ?
B C27 1.640(6) . ?
B C33 1.644(5) . ?
B Cl1 1.925(4) . ?
Pd P1 2.3412(10) . ?
Pd P1 2.3412(10) 2_654 ?
Pd P2 2.3582(9) 2_654 ?
Pd P2 2.3582(9) . ?
P1 C3 1.812(4) . ?
P1 C9 1.817(3) . ?
P1 C1 1.830(3) . ?
P2 C21 1.810(4) . ?
P2 C15 1.811(4) . ?
P2 C2 1.846(3) . ?
C1 C2 1.520(5) 2_654 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C1 1.520(5) 2_654 ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C8 1.374(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.378(6) . ?
C4 H4A 0.9400 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9400 . ?
C6 C7 1.371(6) . ?
C6 H6A 0.9400 . ?
C7 C8 1.386(5) . ?
C7 H7A 0.9400 . ?
C8 H8A 0.9400 . ?
C9 C10 1.382(5) . ?
C9 C14 1.396(5) . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9400 . ?
C11 C12 1.379(6) . ?
C11 H11A 0.9400 . ?
C12 C13 1.373(6) . ?
C12 H12A 0.9400 . ?
C13 C14 1.376(5) . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
C15 C16 1.386(5) . ?
C15 C20 1.394(5) . ?
C16 C17 1.383(5) . ?
C16 H16A 0.9400 . ?
C17 C18 1.367(6) . ?
C17 H17A 0.9400 . ?
C18 C19 1.369(6) . ?
C18 H18A 0.9400 . ?
C19 C20 1.383(5) . ?
C19 H19A 0.9400 . ?
C20 H20A 0.9400 . ?
C21 C22 1.393(5) . ?
C21 C26 1.394(5) . ?
C22 C23 1.376(5) . ?
C22 H22A 0.9400 . ?
C23 C24 1.385(6) . ?
C23 H23A 0.9400 . ?
C24 C25 1.373(6) . ?
C24 H24A 0.9400 . ?
C25 C26 1.377(5) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C32 1.383(5) . ?
C27 C28 1.386(5) . ?
C28 F1 1.354(4) . ?
C28 C29 1.377(5) . ?
C29 F2 1.345(4) . ?
C29 C30 1.360(5) . ?
C30 F3 1.347(4) . ?
C30 C31 1.372(5) . ?
C31 F4 1.336(4) . ?
C31 C32 1.379(5) . ?
C32 F5 1.354(4) . ?
C33 C38 1.382(5) . ?
C33 C34 1.386(5) . ?
C34 F6 1.351(4) . ?
C34 C35 1.381(6) . ?
C35 C36 1.346(6) . ?
C35 F7 1.354(5) . ?
C36 F8 1.347(5) . ?
C36 C37 1.370(6) . ?
C37 F9 1.350(5) . ?
C37 C38 1.375(6) . ?
C38 F10 1.353(4) . ?
C39 C44 1.385(5) . ?
C39 C40 1.389(5) . ?
C40 F11 1.346(4) . ?
C40 C41 1.385(5) . ?
C41 F12 1.341(5) . ?
C41 C42 1.367(6) . ?
C42 F13 1.339(4) . ?
C42 C43 1.373(6) . ?
C43 F14 1.339(5) . ?
C43 C44 1.369(5) . ?
C44 F15 1.358(4) . ?
C45 Cl3' 1.588(10) . ?
C45 Cl3 1.613(9) . ?
C45 Cl2 1.732(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C46 Cl5' 1.293(18) . ?
C46 Cl5 1.662(17) . ?
C46 Cl4 1.721(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
