#------------------------------------------------------------------------------
#$Date: 2015-07-05 12:09:26 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140137 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/11/4031115.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_4031115
loop_
_publ_author_name
'DeAngelis, A. J.'
'Gildner, Peter G.'
'Chow, Ruishan'
'Colacot, Thomas J.'
_publ_section_title
;
 Generating Active "L-Pd(0)" via Neutral or Cationic
 π-Allylpalladium Complexes Featuring Biaryl/Bipyrazolylphosphines:
 Synthetic, Mechanistic, and Structure-Activity Studies in Challenging
 Cross-Coupling Reactions.
;
_journal_issue                   13
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6794
_journal_page_last               6813
_journal_paper_doi               10.1021/acs.joc.5b01005
_journal_volume                  80
_journal_year                    2015
_chemical_formula_sum            'C55 H75 Cl O4 P2 Pd2'
_chemical_formula_weight         1110.34
_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_Hall           'P 2c -2'
_space_group_name_H-M_alt        'P m c 21'
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.014(3)
_cell_length_b                   12.7490(13)
_cell_length_c                   18.2583(19)
_cell_measurement_reflns_used    1518
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.96
_cell_measurement_theta_min      2.23
_cell_volume                     5822.6(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1422
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            43409
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_min         1.597
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       prism
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.107
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.20(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         13524
_refine_ls_number_restraints     1101
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1215
_reflns_Friedel_coverage         0.938
_reflns_friedel_fraction_full    0.999
_reflns_friedel_fraction_max     0.997
_reflns_number_gt                6196
_reflns_number_total             13524
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo5b01005_si_008.cif
_cod_data_source_block           jmca036_sq
_cod_depositor_comments
'Adding full bibliography for 4031112--4031118.cif.'
_cod_database_code               4031115
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.816
_shelx_estimated_absorpt_t_max   0.923
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pd1 Pd 0.55298(4) 0.35385(7) 0.56071(4) 0.0295(3) Uani 1 1 d . U .
Pd2 Pd 0.94701(5) 0.84941(7) 0.40621(4) 0.0335(3) Uani 1 1 d . U .
Cl1 Cl 0.5000 0.2548(4) 0.6505(3) 0.0398(12) Uani 1 2 d S TU P
Cl2 Cl 1.0000 0.9702(4) 0.3315(3) 0.0431(13) Uani 1 2 d S TU P
O1 O 0.6240(4) 0.3968(7) 0.7290(5) 0.043(2) Uani 1 1 d . U .
O2 O 0.6906(4) 0.6012(7) 0.5376(5) 0.053(3) Uani 1 1 d . U .
O3 O 0.8037(4) 0.5981(7) 0.4120(6) 0.056(3) Uani 1 1 d . U .
O4 O 0.8752(4) 0.8338(8) 0.2430(6) 0.054(3) Uani 1 1 d . U .
P1 P 0.63608(13) 0.2823(2) 0.54203(19) 0.0320(8) Uani 1 1 d . U .
P2 P 0.86366(14) 0.9150(3) 0.43463(19) 0.0357(9) Uani 1 1 d . U .
C1 C 0.6984(5) 0.3283(10) 0.5891(7) 0.030(3) Uani 1 1 d . U .
C2 C 0.7010(5) 0.4262(10) 0.6231(7) 0.032(3) Uani 1 1 d . U .
C3 C 0.7483(5) 0.4559(10) 0.6525(7) 0.039(3) Uani 1 1 d . U .
H3 H 0.7503 0.5219 0.6764 0.047 Uiso 1 1 calc R U .
C4 C 0.7945(6) 0.3942(11) 0.6494(7) 0.041(3) Uani 1 1 d . U .
H4 H 0.8275 0.4180 0.6691 0.050 Uiso 1 1 calc R U .
C5 C 0.7900(5) 0.2986(11) 0.6168(8) 0.046(4) Uani 1 1 d . U .
H5 H 0.8200 0.2529 0.6173 0.056 Uiso 1 1 calc R U .
C6 C 0.7448(5) 0.2665(10) 0.5839(7) 0.041(3) Uani 1 1 d . U .
H6 H 0.7441 0.2024 0.5573 0.049 Uiso 1 1 calc R U .
C7 C 0.6549(5) 0.4997(10) 0.6318(7) 0.031(3) Uani 1 1 d . U .
C8 C 0.6170(5) 0.4845(10) 0.6868(7) 0.038(3) Uani 1 1 d . U .
C9 C 0.5761(5) 0.5539(10) 0.6962(8) 0.047(3) Uani 1 1 d . U .
H9 H 0.5489 0.5406 0.7312 0.057 Uiso 1 1 calc R U .
C10 C 0.5747(5) 0.6432(11) 0.6544(8) 0.054(4) Uani 1 1 d . U .
H10 H 0.5475 0.6937 0.6629 0.065 Uiso 1 1 calc R U .
C11 C 0.6116(6) 0.6610(11) 0.6008(8) 0.053(4) Uani 1 1 d . U .
H11 H 0.6089 0.7212 0.5704 0.064 Uiso 1 1 calc R U .
C12 C 0.6526(6) 0.5910(10) 0.5915(8) 0.041(3) Uani 1 1 d . U .
C13 C 0.5873(7) 0.3778(12) 0.7859(9) 0.067(6) Uani 1 1 d . U .
H13A H 0.5838 0.4409 0.8161 0.101 Uiso 1 1 calc R U .
H13B H 0.6001 0.3196 0.8162 0.101 Uiso 1 1 calc R U .
H13C H 0.5524 0.3598 0.7649 0.101 Uiso 1 1 calc R U .
C14 C 0.6839(6) 0.6841(11) 0.4832(8) 0.064(5) Uani 1 1 d . U .
H14A H 0.6540 0.6665 0.4508 0.096 Uiso 1 1 calc R U .
H14B H 0.7167 0.6908 0.4543 0.096 Uiso 1 1 calc R U .
H14C H 0.6764 0.7506 0.5081 0.096 Uiso 1 1 calc R U .
C15 C 0.6773(5) 0.3928(9) 0.4209(8) 0.044(3) Uani 1 1 d . U .
H15A H 0.6535 0.4485 0.4401 0.053 Uiso 1 1 calc R U .
H15B H 0.7130 0.4024 0.4432 0.053 Uiso 1 1 calc R U .
C16 C 0.6817(6) 0.4035(11) 0.3415(8) 0.060(4) Uani 1 1 d . U .
H16A H 0.6988 0.4715 0.3300 0.072 Uiso 1 1 calc R U .
H16B H 0.6453 0.4042 0.3201 0.072 Uiso 1 1 calc R U .
C17 C 0.7133(7) 0.3174(12) 0.3068(10) 0.077(5) Uani 1 1 d . U .
H17A H 0.7096 0.3225 0.2529 0.093 Uiso 1 1 calc R U .
H17B H 0.7515 0.3270 0.3190 0.093 Uiso 1 1 calc R U .
C18 C 0.6963(7) 0.2119(12) 0.3304(8) 0.077(5) Uani 1 1 d . U .
H18A H 0.7224 0.1595 0.3126 0.093 Uiso 1 1 calc R U .
H18B H 0.6612 0.1954 0.3081 0.093 Uiso 1 1 calc R U .
C19 C 0.6916(5) 0.2032(10) 0.4146(7) 0.054(4) Uani 1 1 d . U .
H19A H 0.6782 0.1327 0.4279 0.065 Uiso 1 1 calc R U .
H19B H 0.7274 0.2122 0.4370 0.065 Uiso 1 1 calc R U .
C20 C 0.6549(5) 0.2842(9) 0.4432(7) 0.035(3) Uani 1 1 d . U .
H20 H 0.6207 0.2755 0.4154 0.042 Uiso 1 1 calc R U .
C21 C 0.5887(5) 0.0845(9) 0.5293(7) 0.046(3) Uani 1 1 d . U .
H21A H 0.5904 0.0913 0.4753 0.055 Uiso 1 1 calc R U .
H21B H 0.5549 0.1167 0.5463 0.055 Uiso 1 1 calc R U .
C22 C 0.5897(6) -0.0324(10) 0.5507(9) 0.067(4) Uani 1 1 d . U .
H22A H 0.5601 -0.0700 0.5260 0.080 Uiso 1 1 calc R U .
H22B H 0.6239 -0.0645 0.5350 0.080 Uiso 1 1 calc R U .
C23 C 0.5837(6) -0.0416(11) 0.6330(8) 0.067(4) Uani 1 1 d . U .
H23A H 0.5822 -0.1167 0.6466 0.080 Uiso 1 1 calc R U .
H23B H 0.5495 -0.0088 0.6479 0.080 Uiso 1 1 calc R U .
C24 C 0.6308(6) 0.0121(11) 0.6755(9) 0.068(4) Uani 1 1 d . U .
H24A H 0.6241 0.0083 0.7289 0.082 Uiso 1 1 calc R U .
H24B H 0.6648 -0.0246 0.6648 0.082 Uiso 1 1 calc R U .
C25 C 0.6347(6) 0.1282(9) 0.6512(7) 0.049(4) Uani 1 1 d . U .
H25A H 0.6678 0.1592 0.6717 0.059 Uiso 1 1 calc R U .
H25B H 0.6040 0.1675 0.6714 0.059 Uiso 1 1 calc R U .
C26 C 0.6353(5) 0.1407(8) 0.5634(7) 0.037(3) Uani 1 1 d . U .
H26 H 0.6690 0.1088 0.5442 0.045 Uiso 1 1 calc R U .
C27 C 0.5507(5) 0.4631(8) 0.4789(7) 0.035(3) Uani 1 1 d . U .
H27A H 0.5784 0.5182 0.4830 0.042 Uiso 1 1 calc R U .
H27B H 0.5499 0.4328 0.4290 0.042 Uiso 1 1 calc R U .
C28 C 0.5000 0.4935(13) 0.5055(10) 0.034(4) Uani 1 2 d S TU P
H28A H 0.5000 0.5399 0.5462 0.041 Uiso 1 2 calc R U P
C29 C 0.7975(5) 0.7876(10) 0.3428(7) 0.037(3) Uani 1 1 d . U .
C30 C 0.7468(5) 0.7672(10) 0.3096(7) 0.037(3) Uani 1 1 d . U .
H30 H 0.7428 0.7077 0.2787 0.045 Uiso 1 1 calc R U .
C31 C 0.7025(6) 0.8343(12) 0.3219(8) 0.050(4) Uani 1 1 d . U .
H31 H 0.6688 0.8190 0.3003 0.059 Uiso 1 1 calc R U .
C32 C 0.7082(6) 0.9169(11) 0.3631(8) 0.048(4) Uani 1 1 d . U .
H32 H 0.6781 0.9603 0.3725 0.058 Uiso 1 1 calc R U .
C33 C 0.7570(5) 0.9428(10) 0.3936(8) 0.046(3) Uani 1 1 d . U .
H33 H 0.7605 1.0067 0.4200 0.055 Uiso 1 1 calc R U .
C34 C 0.8000(5) 0.8795(10) 0.3866(7) 0.034(3) Uani 1 1 d . U .
C35 C 0.8440(6) 0.6182(11) 0.3604(9) 0.054(4) Uani 1 1 d . U .
C36 C 0.8819(6) 0.5435(12) 0.3358(9) 0.070(5) Uani 1 1 d . U .
H36 H 0.8793 0.4731 0.3525 0.084 Uiso 1 1 calc R U .
C37 C 0.9216(6) 0.5700(13) 0.2893(9) 0.067(4) Uani 1 1 d . U .
H37 H 0.9503 0.5231 0.2798 0.080 Uiso 1 1 calc R U .
C38 C 0.9195(5) 0.6658(12) 0.2563(8) 0.058(4) Uani 1 1 d . U .
H38 H 0.9459 0.6823 0.2208 0.069 Uiso 1 1 calc R U .
C39 C 0.8816(6) 0.7387(12) 0.2715(8) 0.047(3) Uani 1 1 d . U .
C40 C 0.8420(5) 0.7158(10) 0.3261(8) 0.042(3) Uani 1 1 d . U .
C41 C 0.8100(6) 0.5158(11) 0.4608(9) 0.076(5) Uani 1 1 d . U .
H41A H 0.8153 0.4504 0.4335 0.114 Uiso 1 1 calc R U .
H41B H 0.7779 0.5098 0.4914 0.114 Uiso 1 1 calc R U .
H41C H 0.8412 0.5290 0.4919 0.114 Uiso 1 1 calc R U .
C42 C 0.9158(6) 0.8660(12) 0.1873(9) 0.062(5) Uani 1 1 d . U .
H42A H 0.9504 0.8768 0.2113 0.094 Uiso 1 1 calc R U .
H42B H 0.9044 0.9315 0.1639 0.094 Uiso 1 1 calc R U .
H42C H 0.9192 0.8109 0.1502 0.094 Uiso 1 1 calc R U .
C43 C 0.8685(6) 1.0955(10) 0.3505(8) 0.052(4) Uani 1 1 d . U .
H43A H 0.8363 1.0725 0.3234 0.063 Uiso 1 1 calc R U .
H43B H 0.8999 1.0614 0.3277 0.063 Uiso 1 1 calc R U .
C44 C 0.8742(6) 1.2157(10) 0.3433(8) 0.060(4) Uani 1 1 d . U .
H44A H 0.8792 1.2351 0.2913 0.072 Uiso 1 1 calc R U .
H44B H 0.8415 1.2507 0.3616 0.072 Uiso 1 1 calc R U .
C45 C 0.9227(6) 1.2509(11) 0.3884(9) 0.068(4) Uani 1 1 d . U .
H45A H 0.9556 1.2179 0.3688 0.081 Uiso 1 1 calc R U .
H45B H 0.9268 1.3280 0.3850 0.081 Uiso 1 1 calc R U .
C46 C 0.9149(6) 1.2201(11) 0.4649(9) 0.067(4) Uani 1 1 d . U .
H46A H 0.8812 1.2506 0.4836 0.080 Uiso 1 1 calc R U .
H46B H 0.9447 1.2474 0.4951 0.080 Uiso 1 1 calc R U .
C47 C 0.9128(5) 1.1018(10) 0.4710(8) 0.052(4) Uani 1 1 d . U .
H47A H 0.9088 1.0809 0.5229 0.063 Uiso 1 1 calc R U .
H47B H 0.9463 1.0708 0.4519 0.063 Uiso 1 1 calc R U .
C48 C 0.8642(5) 1.0613(9) 0.4257(7) 0.044(3) Uani 1 1 d . U .
H48 H 0.8305 1.0902 0.4473 0.053 Uiso 1 1 calc R U .
C49 C 0.8056(5) 0.9687(10) 0.5697(8) 0.052(3) Uani 1 1 d . U .
H49A H 0.8194 1.0411 0.5648 0.063 Uiso 1 1 calc R U .
H49B H 0.7702 0.9650 0.5456 0.063 Uiso 1 1 calc R U .
C50 C 0.8003(6) 0.9403(13) 0.6499(8) 0.068(4) Uani 1 1 d . U .
H50A H 0.8357 0.9468 0.6737 0.082 Uiso 1 1 calc R U .
H50B H 0.7757 0.9906 0.6738 0.082 Uiso 1 1 calc R U .
C51 C 0.7804(7) 0.8355(13) 0.6606(10) 0.073(5) Uani 1 1 d . U .
H51A H 0.7443 0.8292 0.6388 0.088 Uiso 1 1 calc R U .
H51B H 0.7775 0.8207 0.7137 0.088 Uiso 1 1 calc R U .
C52 C 0.8191(6) 0.7533(13) 0.6239(8) 0.075(5) Uani 1 1 d . U .
H52A H 0.8547 0.7563 0.6473 0.090 Uiso 1 1 calc R U .
H52B H 0.8046 0.6815 0.6300 0.090 Uiso 1 1 calc R U .
C53 C 0.8237(5) 0.7800(10) 0.5423(8) 0.053(4) Uani 1 1 d . U .
H53A H 0.8486 0.7305 0.5182 0.064 Uiso 1 1 calc R U .
H53B H 0.7883 0.7732 0.5186 0.064 Uiso 1 1 calc R U .
C54 C 0.8442(5) 0.8915(10) 0.5335(7) 0.042(3) Uani 1 1 d . U .
H54 H 0.8781 0.8954 0.5624 0.051 Uiso 1 1 calc R U .
C55 C 0.9491(5) 0.7206(9) 0.4701(7) 0.046(3) Uani 1 1 d . U .
H55A H 0.9511 0.7353 0.5233 0.055 Uiso 1 1 calc R U .
H55B H 0.9213 0.6677 0.4587 0.055 Uiso 1 1 calc R U .
C56 C 1.0000 0.7019(13) 0.4356(10) 0.041(4) Uani 1 2 d S TU P
H56A H 1.0000 0.6756 0.3869 0.050 Uiso 1 2 calc R U P
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'
O O 0.0106 0.0060 '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
C27 Pd1 P1 100.8(3) . .
C27 Pd1 C28 35.4(4) . .
P1 Pd1 C28 136.1(3) . .
C27 Pd1 Cl1 145.4(3) . .
P1 Pd1 Cl1 112.54(11) . .
C28 Pd1 Cl1 111.0(3) . .
C27 Pd1 Pd1 88.4(3) . 4_655
P1 Pd1 Pd1 154.90(8) . 4_655
C28 Pd1 Pd1 57.1(2) . 4_655
Cl1 Pd1 Pd1 57.37(6) . 4_655
C55 Pd2 P2 100.8(4) . .
C55 Pd2 C56 37.4(5) . .
P2 Pd2 C56 138.2(3) . .
C55 Pd2 Cl2 145.3(4) . .
P2 Pd2 Cl2 112.78(12) . .
C56 Pd2 Cl2 108.9(3) . .
C55 Pd2 Pd2 88.5(4) . 4_755
P2 Pd2 Pd2 154.74(9) . 4_755
C56 Pd2 Pd2 55.9(2) . 4_755
Cl2 Pd2 Pd2 57.21(6) . 4_755
Pd1 Cl1 Pd1 65.26(12) . 4_655
Pd2 Cl2 Pd2 65.59(12) . 4_755
C8 O1 C13 118.2(11) . .
C12 O2 C14 118.4(10) . .
C41 O3 C35 119.3(11) . .
C39 O4 C42 115.8(12) . .
C26 P1 C20 102.6(6) . .
C26 P1 C1 102.6(6) . .
C20 P1 C1 103.3(6) . .
C26 P1 Pd1 110.4(4) . .
C20 P1 Pd1 111.5(4) . .
C1 P1 Pd1 124.1(4) . .
C34 P2 C48 101.9(6) . .
C34 P2 C54 100.9(6) . .
C48 P2 C54 104.0(6) . .
C34 P2 Pd2 125.1(4) . .
C48 P2 Pd2 109.6(4) . .
C54 P2 Pd2 113.0(4) . .
C2 C1 C6 119.7(12) . .
C2 C1 P1 121.4(9) . .
C6 C1 P1 118.6(10) . .
C3 C2 C1 117.8(12) . .
C3 C2 C7 117.3(12) . .
C1 C2 C7 125.0(11) . .
C2 C3 C4 123.3(13) . .
C2 C3 H3 118.4 . .
C4 C3 H3 118.4 . .
C5 C4 C3 117.0(13) . .
C5 C4 H4 121.5 . .
C3 C4 H4 121.5 . .
C6 C5 C4 122.4(13) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C1 119.5(13) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
C12 C7 C8 118.3(12) . .
C12 C7 C2 120.4(12) . .
C8 C7 C2 120.9(12) . .
C9 C8 O1 123.7(13) . .
C9 C8 C7 120.7(13) . .
O1 C8 C7 115.7(11) . .
C8 C9 C10 119.1(13) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
C11 C10 C9 121.4(14) . .
C11 C10 H10 119.3 . .
C9 C10 H10 119.3 . .
C10 C11 C12 119.1(14) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 O2 123.0(13) . .
C11 C12 C7 121.0(14) . .
O2 C12 C7 115.7(12) . .
O1 C13 H13A 109.5 . .
O1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O2 C14 H14A 109.5 . .
O2 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
O2 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C20 111.8(12) . .
C16 C15 H15A 109.3 . .
C20 C15 H15A 109.3 . .
C16 C15 H15B 109.3 . .
C20 C15 H15B 109.3 . .
H15A C15 H15B 107.9 . .
C15 C16 C17 113.1(13) . .
C15 C16 H16A 109.0 . .
C17 C16 H16A 109.0 . .
C15 C16 H16B 109.0 . .
C17 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C18 C17 C16 113.1(14) . .
C18 C17 H17A 109.0 . .
C16 C17 H17A 109.0 . .
C18 C17 H17B 109.0 . .
C16 C17 H17B 109.0 . .
H17A C17 H17B 107.8 . .
C17 C18 C19 112.2(15) . .
C17 C18 H18A 109.2 . .
C19 C18 H18A 109.2 . .
C17 C18 H18B 109.2 . .
C19 C18 H18B 109.2 . .
H18A C18 H18B 107.9 . .
C20 C19 C18 110.4(11) . .
C20 C19 H19A 109.6 . .
C18 C19 H19A 109.6 . .
C20 C19 H19B 109.6 . .
C18 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
C19 C20 C15 107.8(11) . .
C19 C20 P1 119.3(9) . .
C15 C20 P1 110.9(9) . .
C19 C20 H20 106.0 . .
C15 C20 H20 106.0 . .
P1 C20 H20 106.0 . .
C26 C21 C22 110.1(11) . .
C26 C21 H21A 109.6 . .
C22 C21 H21A 109.6 . .
C26 C21 H21B 109.6 . .
C22 C21 H21B 109.6 . .
H21A C21 H21B 108.2 . .
C23 C22 C21 108.9(12) . .
C23 C22 H22A 109.9 . .
C21 C22 H22A 109.9 . .
C23 C22 H22B 109.9 . .
C21 C22 H22B 109.9 . .
H22A C22 H22B 108.3 . .
C22 C23 C24 112.6(13) . .
C22 C23 H23A 109.1 . .
C24 C23 H23A 109.1 . .
C22 C23 H23B 109.1 . .
C24 C23 H23B 109.1 . .
H23A C23 H23B 107.8 . .
C25 C24 C23 108.9(12) . .
C25 C24 H24A 109.9 . .
C23 C24 H24A 109.9 . .
C25 C24 H24B 109.9 . .
C23 C24 H24B 109.9 . .
H24A C24 H24B 108.3 . .
C24 C25 C26 112.4(11) . .
C24 C25 H25A 109.1 . .
C26 C25 H25A 109.1 . .
C24 C25 H25B 109.1 . .
C26 C25 H25B 109.1 . .
H25A C25 H25B 107.9 . .
C21 C26 C25 110.9(10) . .
C21 C26 P1 112.7(9) . .
C25 C26 P1 107.9(8) . .
C21 C26 H26 108.4 . .
C25 C26 H26 108.4 . .
P1 C26 H26 108.4 . .
C28 C27 Pd1 87.7(9) . .
C28 C27 H27A 114.0 . .
Pd1 C27 H27A 114.0 . .
C28 C27 H27B 114.0 . .
Pd1 C27 H27B 114.0 . .
H27A C27 H27B 111.2 . .
C27 C28 C27 127.7(18) . 4_655
C27 C28 Pd1 56.9(6) . .
C27 C28 Pd1 115.5(10) 4_655 .
C27 C28 Pd1 115.5(10) . 4_655
C27 C28 Pd1 56.9(6) 4_655 4_655
Pd1 C28 Pd1 65.9(4) . 4_655
C27 C28 H28A 116.1 . .
C27 C28 H28A 116.1 4_655 .
Pd1 C28 H28A 97.6 . .
Pd1 C28 H28A 97.6 4_655 .
C34 C29 C30 115.4(12) . .
C34 C29 C40 126.6(12) . .
C30 C29 C40 118.0(12) . .
C31 C30 C29 121.1(13) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C32 C31 C30 119.6(14) . .
C32 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
C31 C32 C33 121.5(14) . .
C31 C32 H32 119.2 . .
C33 C32 H32 119.2 . .
C34 C33 C32 121.5(14) . .
C34 C33 H33 119.2 . .
C32 C33 H33 119.2 . .
C33 C34 C29 120.7(13) . .
C33 C34 P2 119.2(11) . .
C29 C34 P2 120.1(10) . .
C40 C35 O3 116.0(13) . .
C40 C35 C36 118.8(16) . .
O3 C35 C36 124.8(14) . .
C37 C36 C35 121.5(16) . .
C37 C36 H36 119.2 . .
C35 C36 H36 119.2 . .
C36 C37 C38 118.3(16) . .
C36 C37 H37 120.9 . .
C38 C37 H37 120.9 . .
C39 C38 C37 123.5(15) . .
C39 C38 H38 118.3 . .
C37 C38 H38 118.3 . .
O4 C39 C38 129.0(15) . .
O4 C39 C40 111.9(13) . .
C38 C39 C40 119.0(15) . .
C35 C40 C39 117.9(14) . .
C35 C40 C29 119.2(14) . .
C39 C40 C29 122.7(13) . .
O3 C41 H41A 109.5 . .
O3 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O3 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
O4 C42 H42A 109.5 . .
O4 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O4 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C48 C43 C44 112.8(12) . .
C48 C43 H43A 109.0 . .
C44 C43 H43A 109.0 . .
C48 C43 H43B 109.0 . .
C44 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
C45 C44 C43 108.6(12) . .
C45 C44 H44A 110.0 . .
C43 C44 H44A 110.0 . .
C45 C44 H44B 110.0 . .
C43 C44 H44B 110.0 . .
H44A C44 H44B 108.4 . .
C46 C45 C44 109.1(13) . .
C46 C45 H45A 109.9 . .
C44 C45 H45A 109.9 . .
C46 C45 H45B 109.9 . .
C44 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
C45 C46 C47 110.0(13) . .
C45 C46 H46A 109.7 . .
C47 C46 H46A 109.7 . .
C45 C46 H46B 109.7 . .
C47 C46 H46B 109.7 . .
H46A C46 H46B 108.2 . .
C46 C47 C48 108.6(11) . .
C46 C47 H47A 110.0 . .
C48 C47 H47A 110.0 . .
C46 C47 H47B 110.0 . .
C48 C47 H47B 110.0 . .
H47A C47 H47B 108.4 . .
C43 C48 C47 110.3(12) . .
C43 C48 P2 112.6(10) . .
C47 C48 P2 106.8(9) . .
C43 C48 H48 109.0 . .
C47 C48 H48 109.0 . .
P2 C48 H48 109.0 . .
C50 C49 C54 108.7(12) . .
C50 C49 H49A 110.0 . .
C54 C49 H49A 110.0 . .
C50 C49 H49B 110.0 . .
C54 C49 H49B 110.0 . .
H49A C49 H49B 108.3 . .
C51 C50 C49 112.6(14) . .
C51 C50 H50A 109.1 . .
C49 C50 H50A 109.1 . .
C51 C50 H50B 109.1 . .
C49 C50 H50B 109.1 . .
H50A C50 H50B 107.8 . .
C50 C51 C52 110.3(13) . .
C50 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
C50 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
C53 C52 C51 108.2(13) . .
C53 C52 H52A 110.1 . .
C51 C52 H52A 110.1 . .
C53 C52 H52B 110.1 . .
C51 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
C54 C53 C52 109.7(12) . .
C54 C53 H53A 109.7 . .
C52 C53 H53A 109.7 . .
C54 C53 H53B 109.7 . .
C52 C53 H53B 109.7 . .
H53A C53 H53B 108.2 . .
C53 C54 C49 110.1(11) . .
C53 C54 P2 109.6(9) . .
C49 C54 P2 118.3(9) . .
C53 C54 H54 106.0 . .
C49 C54 H54 106.0 . .
P2 C54 H54 106.0 . .
C56 C55 Pd2 84.5(9) . .
C56 C55 H55A 114.6 . .
Pd2 C55 H55A 114.6 . .
C56 C55 H55B 114.6 . .
Pd2 C55 H55B 114.6 . .
H55A C55 H55B 111.7 . .
C55 C56 C55 124.2(18) . 4_755
C55 C56 Pd2 58.1(7) . .
C55 C56 Pd2 117.6(11) 4_755 .
C55 C56 Pd2 117.6(11) . 4_755
C55 C56 Pd2 58.1(7) 4_755 4_755
Pd2 C56 Pd2 68.3(4) . 4_755
C55 C56 H56A 117.9 . .
C55 C56 H56A 117.9 4_755 .
Pd2 C56 H56A 94.0 . .
Pd2 C56 H56A 94.0 4_755 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C27 2.044(11) .
Pd1 P1 2.295(3) .
Pd1 C28 2.437(13) .
Pd1 Cl1 2.457(4) .
Pd1 Pd1 2.650(2) 4_655
Pd2 C55 2.015(12) .
Pd2 P2 2.305(4) .
Pd2 C56 2.362(14) .
Pd2 Cl2 2.447(4) .
Pd2 Pd2 2.651(2) 4_755
Cl1 Pd1 2.457(4) 4_655
Cl2 Pd2 2.447(4) 4_755
O1 C8 1.369(15) .
O1 C13 1.407(16) .
O2 C12 1.375(15) .
O2 C14 1.459(13) .
O3 C41 1.386(15) .
O3 C35 1.404(17) .
O4 C39 1.330(16) .
O4 C42 1.494(16) .
P1 C26 1.847(11) .
P1 C20 1.865(12) .
P1 C1 1.875(13) .
P2 C34 1.873(13) .
P2 C48 1.873(12) .
P2 C54 1.893(13) .
C1 C2 1.395(16) .
C1 C6 1.404(16) .
C2 C3 1.354(15) .
C2 C7 1.494(16) .
C3 C4 1.398(17) .
C3 H3 0.9500 .
C4 C5 1.361(18) .
C4 H4 0.9500 .
C5 C6 1.346(16) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.378(17) .
C7 C8 1.394(16) .
C8 C9 1.364(15) .
C9 C10 1.371(17) .
C9 H9 0.9500 .
C10 C11 1.363(18) .
C10 H10 0.9500 .
C11 C12 1.369(18) .
C11 H11 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.460(17) .
C15 C20 1.549(16) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.494(18) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C18 1.475(18) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 C19 1.544(19) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.478(15) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20 1.0000 .
C21 C26 1.504(16) .
C21 C22 1.541(16) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.515(19) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.568(18) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.548(17) .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.613(17) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26 1.0000 .
C27 C28 1.412(13) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C27 1.412(13) 4_655
C28 Pd1 2.437(13) 4_655
C28 H28A 0.9500 .
C29 C34 1.419(17) .
C29 C30 1.430(15) .
C29 C40 1.473(17) .
C30 C31 1.419(17) .
C30 H30 0.9500 .
C31 C32 1.302(18) .
C31 H31 0.9500 .
C32 C33 1.383(17) .
C32 H32 0.9500 .
C33 C34 1.351(16) .
C33 H33 0.9500 .
C35 C40 1.394(18) .
C35 C36 1.416(19) .
C36 C37 1.349(19) .
C36 H36 0.9500 .
C37 C38 1.362(19) .
C37 H37 0.9500 .
C38 C39 1.355(18) .
C38 H38 0.9500 .
C39 C40 1.435(18) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C48 1.444(17) .
C43 C44 1.545(17) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.533(18) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.465(19) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.513(17) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.558(17) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48 1.0000 .
C49 C50 1.513(19) .
C49 C54 1.529(16) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.44(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.58(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.533(18) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.520(16) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54 1.0000 .
C55 C56 1.441(14) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C55 1.441(14) 4_755
C56 Pd2 2.362(14) 4_755
C56 H56A 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C26 P1 C1 C2 -143.3(11) .
C20 P1 C1 C2 110.3(11) .
Pd1 P1 C1 C2 -17.7(13) .
C26 P1 C1 C6 42.6(12) .
C20 P1 C1 C6 -63.8(12) .
Pd1 P1 C1 C6 168.2(9) .
C6 C1 C2 C3 -2.5(19) .
P1 C1 C2 C3 -176.6(10) .
C6 C1 C2 C7 179.6(12) .
P1 C1 C2 C7 5.5(19) .
C1 C2 C3 C4 1(2) .
C7 C2 C3 C4 179.1(12) .
C2 C3 C4 C5 -2(2) .
C3 C4 C5 C6 5(2) .
C4 C5 C6 C1 -7(2) .
C2 C1 C6 C5 5(2) .
P1 C1 C6 C5 179.5(11) .
C3 C2 C7 C12 73.4(16) .
C1 C2 C7 C12 -108.7(16) .
C3 C2 C7 C8 -98.5(15) .
C1 C2 C7 C8 79.4(17) .
C13 O1 C8 C9 -0.8(19) .
C13 O1 C8 C7 179.4(12) .
C12 C7 C8 C9 5.6(19) .
C2 C7 C8 C9 177.6(12) .
C12 C7 C8 O1 -174.7(11) .
C2 C7 C8 O1 -2.6(17) .
O1 C8 C9 C10 175.5(12) .
C7 C8 C9 C10 -5(2) .
C8 C9 C10 C11 4(2) .
C9 C10 C11 C12 -4(2) .
C10 C11 C12 O2 178.1(13) .
C10 C11 C12 C7 5(2) .
C14 O2 C12 C11 -7(2) .
C14 O2 C12 C7 167.2(11) .
C8 C7 C12 C11 -5(2) .
C2 C7 C12 C11 -177.5(13) .
C8 C7 C12 O2 -179.4(11) .
C2 C7 C12 O2 8.5(18) .
C20 C15 C16 C17 -54.2(18) .
C15 C16 C17 C18 49(2) .
C16 C17 C18 C19 -49(2) .
C17 C18 C19 C20 56.0(19) .
C18 C19 C20 C15 -59.1(16) .
C18 C19 C20 P1 173.3(10) .
C16 C15 C20 C19 59.7(15) .
C16 C15 C20 P1 -167.9(10) .
C26 P1 C20 C19 -33.5(12) .
C1 P1 C20 C19 72.9(11) .
Pd1 P1 C20 C19 -151.7(9) .
C26 P1 C20 C15 -159.7(9) .
C1 P1 C20 C15 -53.3(10) .
Pd1 P1 C20 C15 82.1(9) .
C26 C21 C22 C23 62.7(15) .
C21 C22 C23 C24 -62.1(16) .
C22 C23 C24 C25 56.0(17) .
C23 C24 C25 C26 -49.7(16) .
C22 C21 C26 C25 -57.6(14) .
C22 C21 C26 P1 -178.7(9) .
C24 C25 C26 C21 52.8(15) .
C24 C25 C26 P1 176.7(9) .
C20 P1 C26 C21 -71.6(10) .
C1 P1 C26 C21 -178.6(9) .
Pd1 P1 C26 C21 47.3(10) .
C20 P1 C26 C25 165.5(9) .
C1 P1 C26 C25 58.6(10) .
Pd1 P1 C26 C25 -75.5(9) .
Pd1 C27 C28 C27 -98.3(16) 4_655
Pd1 C27 C28 Pd1 -31.7(9) 4_655
C34 C29 C30 C31 -1.5(19) .
C40 C29 C30 C31 -178.6(13) .
C29 C30 C31 C32 1(2) .
C30 C31 C32 C33 2(2) .
C31 C32 C33 C34 -5(2) .
C32 C33 C34 C29 5(2) .
C32 C33 C34 P2 -175.8(11) .
C30 C29 C34 C33 -2(2) .
C40 C29 C34 C33 175.3(14) .
C30 C29 C34 P2 179.1(9) .
C40 C29 C34 P2 -4(2) .
C48 P2 C34 C33 -37.0(13) .
C54 P2 C34 C33 70.0(12) .
Pd2 P2 C34 C33 -161.5(9) .
C48 P2 C34 C29 142.3(11) .
C54 P2 C34 C29 -110.7(11) .
Pd2 P2 C34 C29 17.8(13) .
C41 O3 C35 C40 -164.3(13) .
C41 O3 C35 C36 23(2) .
C40 C35 C36 C37 11(2) .
O3 C35 C36 C37 -176.0(14) .
C35 C36 C37 C38 -11(2) .
C36 C37 C38 C39 5(2) .
C42 O4 C39 C38 -1(2) .
C42 O4 C39 C40 178.1(11) .
C37 C38 C39 O4 -179.7(14) .
C37 C38 C39 C40 1(2) .
O3 C35 C40 C39 -178.3(12) .
C36 C35 C40 C39 -5(2) .
O3 C35 C40 C29 -3(2) .
C36 C35 C40 C29 170.3(13) .
O4 C39 C40 C35 179.9(12) .
C38 C39 C40 C35 -1(2) .
O4 C39 C40 C29 4.7(18) .
C38 C39 C40 C29 -176.1(13) .
C34 C29 C40 C35 105.9(17) .
C30 C29 C40 C35 -77.4(17) .
C34 C29 C40 C39 -79.0(19) .
C30 C29 C40 C39 97.7(16) .
C48 C43 C44 C45 56.2(17) .
C43 C44 C45 C46 -58.8(16) .
C44 C45 C46 C47 63.7(16) .
C45 C46 C47 C48 -61.7(16) .
C44 C43 C48 C47 -55.5(16) .
C44 C43 C48 P2 -174.7(9) .
C46 C47 C48 C43 57.0(16) .
C46 C47 C48 P2 179.7(10) .
C34 P2 C48 C43 -64.5(12) .
C54 P2 C48 C43 -169.2(11) .
Pd2 P2 C48 C43 69.8(11) .
C34 P2 C48 C47 174.3(9) .
C54 P2 C48 C47 69.6(10) .
Pd2 P2 C48 C47 -51.4(10) .
C54 C49 C50 C51 -59.6(17) .
C49 C50 C51 C52 59(2) .
C50 C51 C52 C53 -58(2) .
C51 C52 C53 C54 57.9(16) .
C52 C53 C54 C49 -60.1(15) .
C52 C53 C54 P2 168.2(10) .
C50 C49 C54 C53 58.5(15) .
C50 C49 C54 P2 -174.5(10) .
C34 P2 C54 C53 55.3(10) .
C48 P2 C54 C53 160.6(9) .
Pd2 P2 C54 C53 -80.6(10) .
C34 P2 C54 C49 -71.9(11) .
C48 P2 C54 C49 33.4(12) .
Pd2 P2 C54 C49 152.2(9) .
Pd2 C55 C56 C55 103.7(16) 4_755
Pd2 C55 C56 Pd2 35.1(10) 4_755
