#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:20:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178646 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/57/4075799.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_4075799
loop_
_publ_author_name
'Alberti, Davide'
'Goddard, Richard'
'Pörschke, Klaus-Richard'
_publ_section_title
;
 Dinuclear [{(π-C3H5)M(PR3)}2(μ-X)]Y Complexes of Nickel and
 Palladium†
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3907
_journal_paper_doi               10.1021/om050020f
_journal_volume                  24
_journal_year                    2005
_chemical_compound_source        dichloromethane
_chemical_formula_moiety         'C30 H64 Br P2 Pd2 1+, B C24 F20'
_chemical_formula_sum            'C54 H64 B Br F20 P2 Pd2'
_chemical_formula_weight         1458.51
_chemical_name_systematic
; (μ₂-bromo)bis((η³-allyl)(trimethylphosphine)palladium)
  tetra(pentafluorophenyl)borate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 103.9953(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8137(1)
_cell_length_b                   22.6355(1)
_cell_length_c                   17.6457(1)
_cell_measurement_reflns_used    147685
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.0
_cell_measurement_theta_min      2.91
_cell_volume                     5741.24(6)
_computing_cell_refinement       'Denzo / Scalepack (Otwinowski 1997)'
_computing_data_collection       'Collect software (Nonius, 1998)'
_computing_data_reduction        'Denzo / Scalepack (Otwinowski 1997)'
_computing_molecular_graphics    'DIAMOND (Crystal Impact GbR, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD ω-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         '0.3 mm focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            150322
_diffrn_reflns_theta_full        31.03
_diffrn_reflns_theta_max         31.03
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepack, Otwinowski (1997)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.747
_refine_diff_density_min         -4.405
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         18299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0484
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+22.2861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1239
_reflns_number_gt                15872
_reflns_number_total             18299
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050020fsi20050429_073507.cif
_cod_data_source_block           11b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4075799
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
C1 C 0.4844(3) 0.81786(16) 0.9814(2) 0.0357(8) Uani 1 1 d . A 1
H1A H 0.4670 0.8163 1.0310 0.043 Uiso 1 1 calc R A 1
H1B H 0.5091 0.7808 0.9676 0.043 Uiso 1 1 calc R A 1
C2A C 0.5300(4) 0.8688(2) 0.9671(3) 0.0178(10) Uani 0.50 1 d P A 1
H2A H 0.5866 0.8671 0.9478 0.021 Uiso 0.50 1 calc PR A 1
C2B C 0.4554(8) 0.8712(5) 1.0054(6) 0.060(3) Uani 0.50 1 d P B 2
C3 C 0.4780(3) 0.92245(16) 0.9657(2) 0.0371(8) Uani 1 1 d . A 1
H3A H 0.5012 0.9565 0.9429 0.045 Uiso 1 1 calc R A 1
H3B H 0.4590 0.9319 1.0132 0.045 Uiso 1 1 calc R A 1
C4 C 0.2106(4) 0.78178(19) 0.9650(3) 0.0509(12) Uani 1 1 d . A 1
H4A H 0.2457 0.7805 1.0190 0.061 Uiso 1 1 calc R A 1
H4B H 0.2114 0.8201 0.9406 0.061 Uiso 1 1 calc R A 1
C5A C 0.1355(5) 0.7547(3) 0.9489(4) 0.0307(15) Uani 0.50 1 d P A 1
H5A H 0.0858 0.7759 0.9123 0.037 Uiso 0.50 1 calc PR A 1
C5B C 0.1781(5) 0.7362(3) 0.9957(4) 0.0235(11) Uani 0.50 1 d P C 2
C6 C 0.1159(3) 0.69574(17) 0.9567(3) 0.0380(9) Uani 1 1 d . A 1
H6A H 0.0556 0.6819 0.9274 0.046 Uiso 1 1 calc R A 1
H6B H 0.1350 0.6792 1.0088 0.046 Uiso 1 1 calc R A 1
C7 C 0.3656(2) 0.98378(18) 0.7493(2) 0.0309(7) Uani 1 1 d . A 1
C8 C 0.3120(4) 1.0443(2) 0.7174(3) 0.0558(12) Uani 1 1 d . A 1
H8A H 0.2927 1.0637 0.7592 0.084 Uiso 1 1 calc R A 1
H8B H 0.2583 1.0353 0.6762 0.084 Uiso 1 1 calc R A 1
H8C H 0.3529 1.0697 0.6978 0.084 Uiso 1 1 calc R A 1
C9 C 0.4498(4) 1.0096(2) 0.8054(3) 0.0532(13) Uani 1 1 d . A 1
H9A H 0.4309 1.0285 0.8478 0.080 Uiso 1 1 calc R A 1
H9B H 0.4786 1.0382 0.7786 0.080 Uiso 1 1 calc R A 1
H9C H 0.4933 0.9787 0.8255 0.080 Uiso 1 1 calc R A 1
C10A C 0.3930(4) 0.9558(2) 0.6834(3) 0.0329(10) Uani 0.70 1 d P A 1
H10A H 0.3389 0.9395 0.6481 0.049 Uiso 1 1 calc R A 1
H10B H 0.4368 0.9247 0.7023 0.049 Uiso 1 1 calc R A 1
H10C H 0.4210 0.9847 0.6565 0.049 Uiso 1 1 calc R A 1
C10B C 0.4357(8) 0.9255(5) 0.7341(6) 0.027(2) Uiso 0.30 1 d P D 3
C11 C 0.2331(3) 0.98408(19) 0.8600(3) 0.0481(12) Uani 1 1 d . A 1
C12 C 0.2997(3) 1.02420(19) 0.9145(2) 0.0440(11) Uani 1 1 d . A 1
H12A H 0.3557 1.0029 0.9375 0.066 Uiso 1 1 calc R A 1
H12B H 0.2716 1.0378 0.9550 0.066 Uiso 1 1 calc R A 1
H12C H 0.3143 1.0575 0.8859 0.066 Uiso 1 1 calc R A 1
C13A C 0.1491(3) 1.0128(2) 0.8258(3) 0.0304(10) Uani 0.70 1 d P A 1
H13A H 0.1084 0.9859 0.7916 0.046 Uiso 1 1 calc R A 1
H13B H 0.1613 1.0462 0.7963 0.046 Uiso 1 1 calc R A 1
H13C H 0.1201 1.0259 0.8659 0.046 Uiso 1 1 calc R A 1
C13B C 0.1897(7) 1.0494(4) 0.7885(6) 0.0198(17) Uiso 0.30 1 d P E 3
C14 C 0.2147(3) 0.9385(2) 0.9279(3) 0.0473(10) Uani 1 1 d . A 1
H14A H 0.2716 0.9186 0.9521 0.071 Uiso 1 1 calc R A 1
H14B H 0.1685 0.9099 0.9044 0.071 Uiso 1 1 calc R A 1
H14C H 0.1932 0.9605 0.9667 0.071 Uiso 1 1 calc R A 1
C15 C 0.1988(3) 0.89748(16) 0.7199(2) 0.0303(7) Uani 1 1 d . A 1
C16 C 0.1365(3) 0.86028(19) 0.7602(2) 0.0371(8) Uani 1 1 d . A 1
H16A H 0.1746 0.8342 0.7975 0.056 Uiso 1 1 calc R A 1
H16B H 0.0937 0.8375 0.7217 0.056 Uiso 1 1 calc R A 1
H16C H 0.1024 0.8860 0.7864 0.056 Uiso 1 1 calc R A 1
C17 C 0.1371(4) 0.9388(2) 0.6603(2) 0.0511(12) Uani 1 1 d . A 1
H17A H 0.1753 0.9621 0.6349 0.077 Uiso 1 1 calc R A 1
H17B H 0.1029 0.9644 0.6866 0.077 Uiso 1 1 calc R A 1
H17C H 0.0943 0.9157 0.6221 0.077 Uiso 1 1 calc R A 1
C18 C 0.2459(3) 0.8540(2) 0.6739(3) 0.0463(11) Uani 1 1 d . A 1
H18A H 0.2852 0.8274 0.7096 0.069 Uiso 1 1 calc R A 1
H18B H 0.2827 0.8758 0.6455 0.069 Uiso 1 1 calc R A 1
H18C H 0.1991 0.8319 0.6379 0.069 Uiso 1 1 calc R A 1
C19 C 0.1380(3) 0.55472(14) 0.8602(2) 0.0292(7) Uani 1 1 d . A 1
C20 C 0.1617(4) 0.55078(19) 0.9496(3) 0.0550(14) Uani 1 1 d . A 1
H20A H 0.1629 0.5898 0.9712 0.083 Uiso 1 1 calc R A 1
H20B H 0.2216 0.5326 0.9678 0.083 Uiso 1 1 calc R A 1
H20C H 0.1155 0.5275 0.9656 0.083 Uiso 1 1 calc R A 1
C21 C 0.0358(3) 0.57818(19) 0.8343(3) 0.0513(13) Uani 1 1 d . A 1
H21A H 0.0179 0.5814 0.7784 0.077 Uiso 1 1 calc R A 1
H21B H 0.0320 0.6163 0.8572 0.077 Uiso 1 1 calc R A 1
H21C H -0.0052 0.5512 0.8514 0.077 Uiso 1 1 calc R A 1
C22 C 0.1363(3) 0.49203(14) 0.8263(3) 0.0363(8) Uani 1 1 d . A 1
H22A H 0.1215 0.4941 0.7703 0.054 Uiso 1 1 calc R A 1
H22B H 0.0901 0.4689 0.8426 0.054 Uiso 1 1 calc R A 1
H22C H 0.1963 0.4740 0.8448 0.054 Uiso 1 1 calc R A 1
C23 C 0.1609(3) 0.62849(15) 0.71784(19) 0.0330(8) Uani 1 1 d . A 1
C24 C 0.2385(4) 0.6551(2) 0.6813(3) 0.0536(13) Uani 1 1 d . A 1
H24A H 0.2863 0.6261 0.6830 0.080 Uiso 1 1 calc R A 1
H24B H 0.2649 0.6893 0.7106 0.080 Uiso 1 1 calc R A 1
H24C H 0.2118 0.6662 0.6281 0.080 Uiso 1 1 calc R A 1
C25 C 0.0894(4) 0.67658(19) 0.7126(3) 0.0544(14) Uani 1 1 d . A 1
H25A H 0.1157 0.7086 0.7465 0.082 Uiso 1 1 calc R A 1
H25B H 0.0363 0.6612 0.7282 0.082 Uiso 1 1 calc R A 1
H25C H 0.0706 0.6906 0.6598 0.082 Uiso 1 1 calc R A 1
C26 C 0.1224(3) 0.57618(17) 0.6649(2) 0.0404(9) Uani 1 1 d . A 1
H26A H 0.1698 0.5466 0.6693 0.061 Uiso 1 1 calc R A 1
H26B H 0.1032 0.5894 0.6118 0.061 Uiso 1 1 calc R A 1
H26C H 0.0699 0.5597 0.6805 0.061 Uiso 1 1 calc R A 1
C27 C 0.3324(2) 0.57395(16) 0.8369(2) 0.0337(8) Uani 1 1 d . A 1
C28 C 0.3595(3) 0.5435(2) 0.9194(3) 0.0464(11) Uani 1 1 d . A 1
H28A H 0.3138 0.5142 0.9226 0.070 Uiso 1 1 calc R A 1
H28B H 0.3618 0.5727 0.9593 0.070 Uiso 1 1 calc R A 1
H28C H 0.4193 0.5251 0.9266 0.070 Uiso 1 1 calc R A 1
C29 C 0.4087(3) 0.6188(2) 0.8387(4) 0.0545(14) Uani 1 1 d . A 1
H29A H 0.4061 0.6488 0.8767 0.082 Uiso 1 1 calc R A 1
H29B H 0.4002 0.6367 0.7881 0.082 Uiso 1 1 calc R A 1
H29C H 0.4681 0.5995 0.8525 0.082 Uiso 1 1 calc R A 1
C30 C 0.3349(2) 0.52581(15) 0.7774(2) 0.0294(7) Uani 1 1 d . A 1
H30A H 0.2864 0.4977 0.7773 0.044 Uiso 1 1 calc R A 1
H30B H 0.3941 0.5062 0.7908 0.044 Uiso 1 1 calc R A 1
H30C H 0.3257 0.5431 0.7264 0.044 Uiso 1 1 calc R A 1
C31 C 0.63677(18) 0.79391(11) 0.70683(15) 0.0148(4) Uani 1 1 d . F 1
C32 C 0.5596(2) 0.75684(12) 0.69638(16) 0.0182(5) Uani 1 1 d . F 1
C33 C 0.47480(19) 0.76867(13) 0.64447(17) 0.0201(5) Uani 1 1 d . F 1
C34 C 0.46467(19) 0.81871(14) 0.59878(16) 0.0203(5) Uani 1 1 d . F 1
C35 C 0.53886(19) 0.85686(12) 0.60576(16) 0.0177(5) Uani 1 1 d . F 1
C36 C 0.62205(18) 0.84337(12) 0.65844(15) 0.0151(4) Uani 1 1 d . F 1
C37 C 0.80097(18) 0.76733(11) 0.69557(15) 0.0145(4) Uani 1 1 d . F 1
C38 C 0.7801(2) 0.71624(12) 0.65040(16) 0.0175(5) Uani 1 1 d . F 1
C39 C 0.8181(2) 0.70198(13) 0.58829(17) 0.0219(5) Uani 1 1 d . F 1
C40 C 0.8803(2) 0.74045(13) 0.56761(17) 0.0205(5) Uani 1 1 d . F 1
C41 C 0.90242(19) 0.79228(12) 0.60890(16) 0.0174(5) Uani 1 1 d . F 1
C42 C 0.86298(18) 0.80471(11) 0.67093(15) 0.0147(4) Uani 1 1 d . F 1
C43 C 0.78453(18) 0.83910(11) 0.81820(15) 0.0145(4) Uani 1 1 d . F 1
C44 C 0.73471(19) 0.88663(12) 0.83762(15) 0.0163(5) Uani 1 1 d . F 1
C45 C 0.7745(2) 0.93112(12) 0.88877(16) 0.0186(5) Uani 1 1 d . F 1
C46 C 0.8683(2) 0.92947(13) 0.92471(16) 0.0211(5) Uani 1 1 d . F 1
C47 C 0.92102(19) 0.88278(13) 0.90878(16) 0.0192(5) Uani 1 1 d . F 1
C48 C 0.87821(19) 0.83923(12) 0.85745(15) 0.0164(5) Uani 1 1 d . F 1
C49 C 0.74589(18) 0.72914(11) 0.82785(15) 0.0147(4) Uani 1 1 d . F 1
C50 C 0.68743(19) 0.73308(12) 0.87892(16) 0.0167(5) Uani 1 1 d . F 1
C51 C 0.6877(2) 0.69398(13) 0.93910(17) 0.0210(5) Uani 1 1 d . F 1
C52 C 0.7511(2) 0.64785(13) 0.95257(17) 0.0217(5) Uani 1 1 d . F 1
C53 C 0.8121(2) 0.64281(12) 0.90553(17) 0.0200(5) Uani 1 1 d . F 1
C54 C 0.80869(19) 0.68270(12) 0.84498(16) 0.0169(5) Uani 1 1 d . F 1
B B 0.7425(2) 0.78193(13) 0.76235(17) 0.0147(5) Uani 1 1 d . F 1
Br Br 0.33624(3) 0.762476(14) 0.83429(3) 0.03689(10) Uani 1 1 d . A 1
F1 F 0.56336(13) 0.70554(8) 0.73667(11) 0.0241(4) Uani 1 1 d . F 1
F2 F 0.40293(13) 0.73084(9) 0.63704(11) 0.0286(4) Uani 1 1 d . F 1
F3 F 0.38298(13) 0.83036(10) 0.54788(11) 0.0284(4) Uani 1 1 d . F 1
F4 F 0.53018(13) 0.90577(8) 0.56163(11) 0.0242(4) Uani 1 1 d . F 1
F5 F 0.69206(11) 0.88210(7) 0.66174(10) 0.0177(3) Uani 1 1 d . F 1
F6 F 0.71816(14) 0.67721(8) 0.66643(11) 0.0251(4) Uani 1 1 d . F 1
F7 F 0.79430(17) 0.65191(9) 0.54736(13) 0.0356(5) Uani 1 1 d . F 1
F8 F 0.91870(15) 0.72808(9) 0.50781(11) 0.0310(4) Uani 1 1 d . F 1
F9 F 0.96089(13) 0.83076(9) 0.58761(11) 0.0260(4) Uani 1 1 d . F 1
F10 F 0.88834(12) 0.85714(7) 0.70598(10) 0.0190(3) Uani 1 1 d . F 1
F11 F 0.64206(12) 0.89213(8) 0.80710(10) 0.0201(3) Uani 1 1 d . F 1
F12 F 0.72151(14) 0.97587(8) 0.90456(10) 0.0246(4) Uani 1 1 d . F 1
F13 F 0.90764(15) 0.97183(9) 0.97522(11) 0.0293(4) Uani 1 1 d . F 1
F14 F 1.01186(13) 0.87927(9) 0.94447(11) 0.0268(4) Uani 1 1 d . F 1
F15 F 0.93362(12) 0.79426(8) 0.84576(10) 0.0203(3) Uani 1 1 d . F 1
F16 F 0.62478(13) 0.77769(8) 0.87027(11) 0.0226(3) Uani 1 1 d . F 1
F17 F 0.62783(15) 0.70041(9) 0.98515(12) 0.0315(4) Uani 1 1 d . F 1
F18 F 0.75295(16) 0.60947(9) 1.01088(12) 0.0311(4) Uani 1 1 d . F 1
F19 F 0.87490(14) 0.59857(8) 0.91880(12) 0.0288(4) Uani 1 1 d . F 1
F20 F 0.87202(13) 0.67357(8) 0.80227(11) 0.0229(4) Uani 1 1 d . F 1
P1 P 0.29246(6) 0.93523(3) 0.79945(5) 0.02174(15) Uani 1 1 d . A 1
P2 P 0.21456(5) 0.61168(3) 0.82519(4) 0.01490(12) Uani 1 1 d . A 1
Pd1 Pd 0.38768(2) 0.865083(10) 0.885855(14) 0.02801(6) Uani 1 1 d . A 1
Pd2 Pd 0.222100(14) 0.704544(9) 0.893169(12) 0.01656(5) Uani 1 1 d . A 1
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2A C1 Pd1 73.4(3) y
C1 C2A C3 115.0(4) y
C1 C2A Pd1 70.3(3) y
C3 C2A Pd1 66.7(2) y
C2A C3 Pd1 75.2(3) y
C5A C4 Pd2 70.4(3) y
C4 C5A C6 130.8(6) y
C4 C5A Pd2 76.2(4) y
C6 C5A Pd2 72.2(3) y
C5A C6 Pd2 70.2(3) y
C10A C7 C9 110.2(4) y
C10A C7 C8 107.3(4) y
C9 C7 C8 99.2(4) y
C10A C7 P1 114.6(3) y
C9 C7 P1 113.1(3) y
C8 C7 P1 111.3(3) y
C13A C11 C12 111.8(4) y
C13A C11 C14 108.4(4) y
C12 C11 C14 96.4(4) y
C13A C11 P1 120.7(4) y
C12 C11 P1 113.0(3) y
C14 C11 P1 103.0(3) y
C17 C15 C16 108.9(4) y
C17 C15 C18 107.3(3) y
C16 C15 C18 106.9(3) y
C17 C15 P1 115.9(3) y
C16 C15 P1 108.3(2) y
C18 C15 P1 109.2(3) y
C20 C19 C22 109.0(3) y
C20 C19 C21 106.5(4) y
C22 C19 C21 106.0(3) y
C20 C19 P2 111.4(3) y
C22 C19 P2 116.8(2) y
C21 C19 P2 106.5(3) y
C25 C23 C26 111.6(3) y
C25 C23 C24 105.8(4) y
C26 C23 C24 104.4(3) y
C25 C23 P2 108.9(3) y
C26 C23 P2 117.1(2) y
C24 C23 P2 108.3(3) y
C29 C27 C30 110.7(3) y
C29 C27 C28 104.7(4) y
C30 C27 C28 106.4(3) y
C29 C27 P2 111.1(3) y
C30 C27 P2 114.8(2) y
C28 C27 P2 108.6(3) y
C36 C31 C32 113.6(2) y
C36 C31 B 118.7(2) y
C32 C31 B 127.4(2) y
F1 C32 C33 115.2(2) y
F1 C32 C31 121.2(2) y
C33 C32 C31 123.6(3) y
F2 C33 C34 119.6(3) y
F2 C33 C32 120.6(3) y
C34 C33 C32 119.8(3) y
F3 C34 C33 120.3(3) y
F3 C34 C35 120.3(3) y
C33 C34 C35 119.4(3) y
F4 C35 C34 120.1(2) y
F4 C35 C36 121.1(2) y
C34 C35 C36 118.8(3) y
F5 C36 C35 115.8(2) y
F5 C36 C31 119.4(2) y
C35 C36 C31 124.8(2) y
C42 C37 C38 113.3(2) y
C42 C37 B 126.8(2) y
C38 C37 B 119.4(2) y
F6 C38 C39 116.1(2) y
F6 C38 C37 119.3(2) y
C39 C38 C37 124.7(3) y
F7 C39 C40 119.7(3) y
F7 C39 C38 121.2(3) y
C40 C39 C38 119.1(3) y
F8 C40 C41 120.1(3) y
F8 C40 C39 120.8(3) y
C41 C40 C39 119.1(3) y
F9 C41 C40 119.4(2) y
F9 C41 C42 120.8(2) y
C40 C41 C42 119.9(2) y
F10 C42 C41 114.6(2) y
F10 C42 C37 121.5(2) y
C41 C42 C37 123.9(2) y
C48 C43 C44 113.5(2) y
C48 C43 B 119.0(2) y
C44 C43 B 127.2(2) y
F11 C44 C45 115.1(2) y
F11 C44 C43 121.3(2) y
C45 C44 C43 123.6(3) y
F12 C45 C46 119.7(2) y
F12 C45 C44 120.1(3) y
C46 C45 C44 120.1(3) y
F13 C46 C45 120.8(3) y
F13 C46 C47 120.4(3) y
C45 C46 C47 118.8(3) y
F14 C47 C46 120.0(3) y
F14 C47 C48 120.9(3) y
C46 C47 C48 119.0(3) y
F15 C48 C47 115.9(2) y
F15 C48 C43 119.4(2) y
C47 C48 C43 124.8(3) y
C54 C49 C50 113.3(2) y
C54 C49 B 127.2(2) y
C50 C49 B 119.1(2) y
F16 C50 C51 116.0(2) y
F16 C50 C49 119.3(2) y
C51 C50 C49 124.6(3) y
F17 C51 C50 120.9(3) y
F17 C51 C52 119.7(3) y
C50 C51 C52 119.4(3) y
F18 C52 C53 121.0(3) y
F18 C52 C51 120.5(3) y
C53 C52 C51 118.5(3) y
F19 C53 C52 119.0(3) y
F19 C53 C54 120.8(3) y
C52 C53 C54 120.3(3) y
F20 C54 C49 120.8(2) y
F20 C54 C53 115.3(2) y
C49 C54 C53 123.9(3) y
C43 B C49 101.8(2) y
C43 B C37 113.2(2) y
C49 B C37 114.8(2) y
C43 B C31 113.0(2) y
C49 B C31 113.3(2) y
C37 B C31 101.2(2) y
Pd1 Br Pd2 119.634(16) y
C11 P1 C7 108.60(18) y
C11 P1 C15 108.65(18) y
C7 P1 C15 108.02(16) y
C11 P1 Pd1 107.97(18) y
C7 P1 Pd1 111.25(11) y
C15 P1 Pd1 112.26(12) y
C23 P2 C27 110.32(18) y
C23 P2 C19 108.53(17) y
C27 P2 C19 105.12(17) y
C23 P2 Pd2 106.17(10) y
C27 P2 Pd2 113.90(10) y
C19 P2 Pd2 112.75(10) y
C3 Pd1 C1 66.57(15) y
C3 Pd1 C2A 38.17(17) y
C1 Pd1 C2A 36.34(18) y
C3 Pd1 P1 101.23(10) y
C1 Pd1 P1 167.44(11) y
C2A Pd1 P1 134.08(15) y
C3 Pd1 Br 151.41(10) y
C1 Pd1 Br 85.07(11) y
C2A Pd1 Br 114.58(14) y
P1 Pd1 Br 107.26(2) y
C5A Pd2 C6 37.7(2) y
C5A Pd2 C4 33.4(2) y
C6 Pd2 C4 66.62(15) y
C5A Pd2 P2 137.4(2) y
C6 Pd2 P2 103.12(10) y
C4 Pd2 P2 169.69(12) y
C5A Pd2 Br 116.6(2) y
C6 Pd2 Br 154.22(10) y
C4 Pd2 Br 88.70(11) y
P2 Pd2 Br 101.61(2) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2A 1.389(7) y
C1 Pd1 2.207(4) y
C2A C3 1.436(6) y
C2A Pd1 2.246(5) y
C3 Pd1 2.133(4) y
C4 C5A 1.241(9) y
C4 Pd2 2.190(4) y
C5A C6 1.380(9) y
C5A Pd2 2.125(6) y
C6 Pd2 2.151(4) y
C7 C10A 1.466(6) y
C7 C9 1.509(6) y
C7 C8 1.615(6) y
C7 P1 1.905(3) y
C11 C13A 1.404(7) y
C11 C12 1.505(6) y
C11 C14 1.653(7) y
C11 P1 1.896(3) y
C15 C17 1.533(6) y
C15 C16 1.544(5) y
C15 C18 1.546(5) y
C15 P1 1.919(4) y
C19 C20 1.534(6) y
C19 C22 1.538(5) y
C19 C21 1.565(6) y
C19 P2 1.915(3) y
C23 C25 1.506(6) y
C23 C26 1.531(5) y
C23 C24 1.567(6) y
C23 P2 1.907(3) y
C27 C29 1.514(6) y
C27 C30 1.520(4) y
C27 C28 1.571(6) y
C27 P2 1.909(3) y
C31 C36 1.393(4) y
C31 C32 1.394(4) y
C31 B 1.656(4) y
C32 F1 1.356(3) y
C32 C33 1.390(4) y
C33 F2 1.348(3) y
C33 C34 1.377(4) y
C34 F3 1.347(3) y
C34 C35 1.380(4) y
C35 F4 1.342(3) y
C35 C36 1.386(4) y
C36 F5 1.348(3) y
C37 C42 1.394(4) y
C37 C38 1.396(4) y
C37 B 1.656(4) y
C38 F6 1.353(3) y
C38 C39 1.386(4) y
C39 F7 1.344(3) y
C39 C40 1.380(4) y
C40 F8 1.343(3) y
C40 C41 1.378(4) y
C41 F9 1.344(3) y
C41 C42 1.389(4) y
C42 F10 1.349(3) y
C43 C48 1.393(4) y
C43 C44 1.394(4) y
C43 B 1.654(4) y
C44 F11 1.353(3) y
C44 C45 1.385(4) y
C45 F12 1.352(3) y
C45 C46 1.381(4) y
C46 F13 1.342(3) y
C46 C47 1.383(4) y
C47 F14 1.343(3) y
C47 C48 1.384(4) y
C48 F15 1.354(3) y
C49 C54 1.388(4) y
C49 C50 1.395(4) y
C49 B 1.655(4) y
C50 F16 1.355(3) y
C50 C51 1.381(4) y
C51 F17 1.348(3) y
C51 C52 1.385(4) y
C52 F18 1.342(3) y
C52 C53 1.372(4) y
C53 F19 1.348(3) y
C53 C54 1.390(4) y
C54 F20 1.354(3) y
Br Pd1 2.5431(4) y
Br Pd2 2.5511(4) y
P1 Pd1 2.4072(9) y
P2 Pd2 2.4093(7) y
