#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:51:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179867 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/63/7016387.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_7016387
loop_
_publ_author_name
'Bedford, Robin B.'
'Chang, Yu-Ning'
'Haddow, Mairi F.'
'McMullin, Claire L.'
_publ_section_title
;
 Chiral palladacycles based on resorcinol monophosphite ligands: the
 role of the meta-hydroxyl in ligand C-H activation and catalysis.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9042
_journal_page_last               9050
_journal_paper_doi               10.1039/c1dt10357a
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C100 H104 Cl2 O6 P2 Pd2 Si4'
_chemical_formula_sum            'C100 H104 Cl2 O6 P2 Pd2 Si4'
_chemical_formula_weight         1859.83
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.779(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   29.464(3)
_cell_length_b                   9.6174(9)
_cell_length_c                   22.049(2)
_cell_measurement_reflns_used    27689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.12
_cell_measurement_theta_min      2.73
_cell_volume                     4585.9(8)
_computing_cell_refinement       'Bruker PROTEUM'
_computing_data_collection       'Bruker PROTEUM'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker ShelXTL'
_computing_publication_material  'Bruker ShelXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Microstar CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27683
_diffrn_reflns_theta_full        65.11
_diffrn_reflns_theta_max         65.11
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    4.946
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.4653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, G.M., 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0287
_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)+(0.0275P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0665
_reflns_number_gt                7197
_reflns_number_total             7624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10357a.txt
_cod_data_source_block           yc4_24_0m
_cod_original_cell_volume        4585.7(7)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7016387
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Pd1 Pd 0.968510(8) 0.18811(3) 0.898318(12) 0.01816(7) Uani 1 1 d .
P1 P 0.99572(3) 0.14542(8) 0.83068(5) 0.01878(19) Uani 1 1 d .
Si1 Si 1.08476(4) -0.23050(10) 0.97997(6) 0.0249(2) Uani 1 1 d .
Si2 Si 0.96673(4) 0.47130(12) 0.66434(7) 0.0393(3) Uani 1 1 d .
Cl1 Cl 0.93036(3) 0.21942(9) 0.96575(4) 0.0263(2) Uani 1 1 d .
O1 O 0.93682(9) 0.0985(2) 0.73907(13) 0.0222(5) Uani 1 1 d .
O2 O 1.03925(9) 0.0182(2) 0.85238(13) 0.0192(5) Uani 1 1 d .
O3 O 1.02627(9) 0.2770(2) 0.82627(13) 0.0204(5) Uani 1 1 d .
C1 C 0.88520(13) 0.1635(3) 0.78375(19) 0.0202(7) Uani 1 1 d .
C2 C 0.88021(13) 0.1142(3) 0.72080(19) 0.0199(7) Uani 1 1 d .
C3 C 0.82446(14) 0.0802(3) 0.6420(2) 0.0204(7) Uani 1 1 d .
C4 C 0.77151(14) 0.1096(4) 0.62834(19) 0.0229(7) Uani 1 1 d .
H4 H 0.7322 0.0903 0.5753 0.027 Uiso 1 1 calc R
C5 C 0.77326(12) 0.1658(3) 0.68829(18) 0.0202(7) Uani 1 1 d .
C6 C 0.83065(12) 0.1892(5) 0.76659(17) 0.0219(6) Uani 1 1 d .
H6 H 0.8330 0.2231 0.8091 0.026 Uiso 1 1 calc R
C7 C 0.82035(14) 0.0051(4) 0.5767(2) 0.0261(8) Uani 1 1 d .
C8 C 0.75318(18) -0.0234(5) 0.4971(2) 0.0393(11) Uani 1 1 d .
H8A H 0.7327 -0.0780 0.5102 0.059 Uiso 1 1 calc R
H8B H 0.7526 -0.0754 0.4584 0.059 Uiso 1 1 calc R
H8C H 0.7314 0.0651 0.4719 0.059 Uiso 1 1 calc R
C9 C 0.85347(18) -0.1349(4) 0.6119(2) 0.0355(9) Uani 1 1 d .
H9A H 0.8968 -0.1195 0.6622 0.053 Uiso 1 1 calc R
H9B H 0.8514 -0.1834 0.5709 0.053 Uiso 1 1 calc R
H9C H 0.8334 -0.1915 0.6250 0.053 Uiso 1 1 calc R
C10 C 0.84976(18) 0.0930(5) 0.5534(2) 0.0375(9) Uani 1 1 d .
H10A H 0.8286 0.1829 0.5318 0.056 Uiso 1 1 calc R
H10B H 0.8460 0.0445 0.5111 0.056 Uiso 1 1 calc R
H10C H 0.8936 0.1079 0.6025 0.056 Uiso 1 1 calc R
C11 C 0.71320(12) 0.1925(5) 0.66938(17) 0.0260(6) Uani 1 1 d .
C12 C 0.72418(17) 0.2816(5) 0.7359(3) 0.0417(10) Uani 1 1 d .
H12A H 0.7532 0.2340 0.7893 0.063 Uiso 1 1 calc R
H12B H 0.6848 0.2964 0.7213 0.063 Uiso 1 1 calc R
H12C H 0.7415 0.3716 0.7395 0.063 Uiso 1 1 calc R
C13 C 0.68719(18) 0.0519(5) 0.6668(3) 0.0383(9) Uani 1 1 d .
H13A H 0.6770 -0.0050 0.6220 0.057 Uiso 1 1 calc R
H13B H 0.6498 0.0673 0.6571 0.057 Uiso 1 1 calc R
H13C H 0.7182 0.0037 0.7196 0.057 Uiso 1 1 calc R
C14 C 0.66595(18) 0.2671(5) 0.5865(3) 0.0488(12) Uani 1 1 d .
H14A H 0.6831 0.3562 0.5886 0.073 Uiso 1 1 calc R
H14B H 0.6281 0.2836 0.5754 0.073 Uiso 1 1 calc R
H14C H 0.6564 0.2093 0.5425 0.073 Uiso 1 1 calc R
C15 C 1.10340(13) 0.0255(3) 0.92394(19) 0.0182(7) Uani 1 1 d .
C16 C 1.12680(14) -0.0730(3) 0.9867(2) 0.0216(7) Uani 1 1 d .
C17 C 1.18944(14) -0.0621(4) 1.0557(2) 0.0221(7) Uani 1 1 d .
H17 H 1.2080 -0.1294 1.0983 0.027 Uiso 1 1 calc R
C18 C 1.22696(14) 0.0438(3) 1.0657(2) 0.0203(7) Uani 1 1 d .
C19 C 1.29013(15) 0.0553(4) 1.1390(2) 0.0272(8) Uani 1 1 d .
H19 H 1.3078 -0.0096 1.1825 0.033 Uiso 1 1 calc R
C20 C 1.32582(14) 0.1585(4) 1.1479(2) 0.0289(9) Uani 1 1 d .
H20 H 1.3682 0.1650 1.1974 0.035 Uiso 1 1 calc R
C21 C 1.30046(15) 0.2553(4) 1.0843(2) 0.0267(8) Uani 1 1 d .
H21 H 1.3257 0.3277 1.0916 0.032 Uiso 1 1 calc R
C22 C 1.23963(14) 0.2466(4) 1.0118(2) 0.0233(7) Uani 1 1 d .
H22 H 1.2231 0.3131 0.9693 0.028 Uiso 1 1 calc R
C23 C 1.20138(14) 0.1393(3) 0.9998(2) 0.0196(7) Uani 1 1 d .
C24 C 1.13801(13) 0.1217(3) 0.92426(19) 0.0185(6) Uani 1 1 d .
C25 C 1.11280(11) 0.1940(4) 0.84697(16) 0.0194(6) Uani 1 1 d .
C26 C 1.14343(12) 0.1806(5) 0.81705(17) 0.0228(6) Uani 1 1 d .
C27 C 1.19642(15) 0.0959(4) 0.8560(2) 0.0258(8) Uani 1 1 d .
H27 H 1.2133 0.0461 0.9046 0.031 Uiso 1 1 calc R
C28 C 1.22361(17) 0.0847(4) 0.8248(2) 0.0343(9) Uani 1 1 d .
H28 H 1.2592 0.0278 0.8522 0.041 Uiso 1 1 calc R
C29 C 1.19939(17) 0.1565(4) 0.7526(2) 0.0377(10) Uani 1 1 d .
H29 H 1.2190 0.1496 0.7319 0.045 Uiso 1 1 calc R
C30 C 1.14845(18) 0.2348(4) 0.7130(2) 0.0361(9) Uani 1 1 d .
H30 H 1.1319 0.2816 0.6637 0.043 Uiso 1 1 calc R
C31 C 1.11856(15) 0.2497(4) 0.7433(2) 0.0273(8) Uani 1 1 d .
C32 C 1.06574(16) 0.3326(4) 0.7027(2) 0.0313(8) Uani 1 1 d .
H32 H 1.0508 0.3821 0.6549 0.038 Uiso 1 1 calc R
C33 C 1.03419(15) 0.3464(4) 0.7281(2) 0.0284(8) Uani 1 1 d .
C34 C 1.05846(13) 0.2699(3) 0.7997(2) 0.0206(7) Uani 1 1 d .
C35 C 1.11990(15) -0.2699(4) 1.0881(2) 0.0250(8) Uani 1 1 d .
C36 C 1.12023(18) -0.4057(4) 1.1101(3) 0.0336(9) Uani 1 1 d .
H36 H 1.1046 -0.4781 1.0710 0.040 Uiso 1 1 calc R
C37 C 1.1427(2) -0.4383(4) 1.1876(3) 0.0370(10) Uani 1 1 d .
H37 H 1.1422 -0.5318 1.2011 0.044 Uiso 1 1 calc R
C38 C 1.16586(17) -0.3333(5) 1.2455(2) 0.0384(10) Uani 1 1 d .
H38 H 1.1818 -0.3549 1.2990 0.046 Uiso 1 1 calc R
C39 C 1.16560(17) -0.1979(4) 1.2250(2) 0.0330(9) Uani 1 1 d .
H39 H 1.1812 -0.1259 1.2644 0.040 Uiso 1 1 calc R
C40 C 1.14273(15) -0.1663(4) 1.1472(2) 0.0272(8) Uani 1 1 d .
H40 H 1.1426 -0.0723 1.1338 0.033 Uiso 1 1 calc R
C41 C 1.09980(18) -0.3814(4) 0.9420(3) 0.0377(9) Uani 1 1 d .
H41A H 1.0787 -0.4641 0.9386 0.057 Uiso 1 1 calc R
H41B H 1.1444 -0.3991 0.9804 0.057 Uiso 1 1 calc R
H41C H 1.0842 -0.3601 0.8872 0.057 Uiso 1 1 calc R
C42 C 1.00025(16) -0.2024(4) 0.9116(3) 0.0392(9) Uani 1 1 d .
H42A H 0.9816 -0.1898 0.8546 0.059 Uiso 1 1 calc R
H42B H 0.9929 -0.1192 0.9296 0.059 Uiso 1 1 calc R
H42C H 0.9816 -0.2833 0.9146 0.059 Uiso 1 1 calc R
C43 C 0.99714(15) 0.6422(4) 0.6628(2) 0.0338(9) Uani 1 1 d .
C44 C 1.00933(17) 0.7549(4) 0.7114(3) 0.0383(9) Uani 1 1 d .
H44 H 1.0014 0.7470 0.7464 0.046 Uiso 1 1 calc R
C45 C 1.03287(19) 0.8791(5) 0.7100(3) 0.0440(10) Uani 1 1 d .
H45 H 1.0397 0.9552 0.7428 0.053 Uiso 1 1 calc R
C46 C 1.0462(2) 0.8924(4) 0.6619(3) 0.0441(10) Uani 1 1 d .
H46 H 1.0632 0.9769 0.6624 0.053 Uiso 1 1 calc R
C47 C 1.03525(18) 0.7845(5) 0.6128(2) 0.0422(10) Uani 1 1 d .
H47 H 1.0444 0.7939 0.5791 0.051 Uiso 1 1 calc R
C48 C 1.01048(17) 0.6607(4) 0.6126(2) 0.0382(10) Uani 1 1 d .
H48 H 1.0023 0.5868 0.5778 0.046 Uiso 1 1 calc R
C49 C 0.9127(2) 0.4061(6) 0.5553(3) 0.0706(17) Uani 1 1 d .
H49A H 0.9055 0.3064 0.5547 0.106 Uiso 1 1 calc R
H49B H 0.9311 0.4217 0.5319 0.106 Uiso 1 1 calc R
H49C H 0.8733 0.4561 0.5224 0.106 Uiso 1 1 calc R
C50 C 0.9274(2) 0.4940(5) 0.7028(4) 0.0628(15) Uani 1 1 d .
H50A H 0.8964 0.5679 0.6713 0.094 Uiso 1 1 calc R
H50B H 0.9579 0.5192 0.7614 0.094 Uiso 1 1 calc R
H50C H 0.9071 0.4068 0.6959 0.094 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
C1 Pd1 P1 79.57(9) . .
C1 Pd1 Cl1 178.46(9) . 2_757
P1 Pd1 Cl1 99.04(3) . 2_757
C1 Pd1 Cl1 96.12(9) . .
P1 Pd1 Cl1 174.51(3) . .
Cl1 Pd1 Cl1 85.31(3) 2_757 .
O1 P1 O2 97.18(12) . .
O1 P1 O3 108.79(12) . .
O2 P1 O3 104.80(11) . .
O1 P1 Pd1 109.51(8) . .
O2 P1 Pd1 122.65(9) . .
O3 P1 Pd1 112.41(9) . .
C42 Si1 C41 110.1(2) . .
C42 Si1 C35 109.76(17) . .
C41 Si1 C35 108.45(17) . .
C42 Si1 C16 113.04(17) . .
C41 Si1 C16 108.30(16) . .
C35 Si1 C16 107.03(15) . .
C50 Si2 C49 112.1(3) . .
C50 Si2 C43 111.0(2) . .
C49 Si2 C43 105.6(2) . .
C50 Si2 C33 113.74(18) . .
C49 Si2 C33 106.8(2) . .
C43 Si2 C33 107.17(15) . .
Pd1 Cl1 Pd1 92.91(3) 2_757 .
C2 O1 P1 112.62(19) . .
C15 O2 P1 119.2(2) . .
C34 O3 P1 123.5(2) . .
C2 C1 C6 118.1(3) . .
C2 C1 Pd1 120.7(2) . .
C6 C1 Pd1 121.1(2) . .
C1 C2 C3 124.5(3) . .
C1 C2 O1 116.5(2) . .
C3 C2 O1 119.1(3) . .
C2 C3 C4 114.6(3) . .
C2 C3 C7 123.6(3) . .
C4 C3 C7 121.6(3) . .
C5 C4 C3 123.7(3) . .
C5 C4 H4 118.1 . .
C3 C4 H4 118.1 . .
C6 C5 C4 118.1(3) . .
C6 C5 C11 121.0(3) . .
C4 C5 C11 120.8(3) . .
C5 C6 C1 120.8(3) . .
C5 C6 H6 119.6 . .
C1 C6 H6 119.6 . .
C10 C7 C9 110.2(3) . .
C10 C7 C3 110.6(3) . .
C9 C7 C3 108.8(3) . .
C10 C7 C8 107.4(3) . .
C9 C7 C8 107.8(3) . .
C3 C7 C8 112.0(3) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C12 108.0(4) . .
C14 C11 C13 110.0(3) . .
C12 C11 C13 107.7(3) . .
C14 C11 C5 110.4(3) . .
C12 C11 C5 112.2(3) . .
C13 C11 C5 108.4(3) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C24 C15 C16 125.5(3) . .
C24 C15 O2 117.6(3) . .
C16 C15 O2 116.8(3) . .
C17 C16 C15 115.2(3) . .
C17 C16 Si1 117.3(2) . .
C15 C16 Si1 126.9(2) . .
C16 C17 C18 123.1(3) . .
C16 C17 H17 118.4 . .
C18 C17 H17 118.4 . .
C17 C18 C19 121.3(3) . .
C17 C18 C23 119.4(3) . .
C19 C18 C23 119.2(3) . .
C20 C19 C18 120.6(3) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
C19 C20 C21 120.4(3) . .
C19 C20 H20 119.8 . .
C21 C20 H20 119.8 . .
C22 C21 C20 120.8(3) . .
C22 C21 H21 119.6 . .
C20 C21 H21 119.6 . .
C21 C22 C23 120.4(3) . .
C21 C22 H22 119.8 . .
C23 C22 H22 119.8 . .
C22 C23 C18 118.5(3) . .
C22 C23 C24 123.1(3) . .
C18 C23 C24 118.5(3) . .
C15 C24 C23 117.4(3) . .
C15 C24 C25 121.1(3) . .
C23 C24 C25 121.1(3) . .
C34 C25 C26 117.8(3) . .
C34 C25 C24 122.0(3) . .
C26 C25 C24 120.1(3) . .
C31 C26 C27 117.6(3) . .
C31 C26 C25 119.2(3) . .
C27 C26 C25 123.2(3) . .
C28 C27 C26 121.3(3) . .
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
C27 C28 C29 120.6(3) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
C30 C29 C28 119.6(3) . .
C30 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
C29 C30 C31 121.6(4) . .
C29 C30 H30 119.2 . .
C31 C30 H30 119.2 . .
C32 C31 C26 119.0(3) . .
C32 C31 C30 121.8(3) . .
C26 C31 C30 119.1(3) . .
C33 C32 C31 123.9(3) . .
C33 C32 H32 118.1 . .
C31 C32 H32 118.1 . .
C32 C33 C34 115.7(3) . .
C32 C33 Si2 114.7(3) . .
C34 C33 Si2 129.6(3) . .
C25 C34 O3 118.2(3) . .
C25 C34 C33 124.2(3) . .
O3 C34 C33 117.6(3) . .
C36 C35 C40 117.3(3) . .
C36 C35 Si1 119.9(3) . .
C40 C35 Si1 122.7(3) . .
C37 C36 C35 121.8(4) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C38 C37 C36 119.6(4) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C39 C38 C37 119.8(4) . .
C39 C38 H38 120.1 . .
C37 C38 H38 120.1 . .
C38 C39 C40 120.2(4) . .
C38 C39 H39 119.9 . .
C40 C39 H39 119.9 . .
C39 C40 C35 121.3(4) . .
C39 C40 H40 119.3 . .
C35 C40 H40 119.3 . .
Si1 C41 H41A 109.5 . .
Si1 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
Si1 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
Si1 C42 H42A 109.5 . .
Si1 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
Si1 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C44 C43 C48 116.2(3) . .
C44 C43 Si2 123.0(3) . .
C48 C43 Si2 120.8(3) . .
C43 C44 C45 121.7(4) . .
C43 C44 H44 119.2 . .
C45 C44 H44 119.2 . .
C46 C45 C44 120.5(4) . .
C46 C45 H45 119.7 . .
C44 C45 H45 119.7 . .
C45 C46 C47 120.3(4) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C48 119.4(4) . .
C46 C47 H47 120.3 . .
C48 C47 H47 120.3 . .
C47 C48 C43 121.9(4) . .
C47 C48 H48 119.0 . .
C43 C48 H48 119.0 . .
Si2 C49 H49A 109.5 . .
Si2 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
Si2 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
Si2 C50 H50A 109.5 . .
Si2 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
Si2 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.010(3) .
Pd1 P1 2.1587(8) .
Pd1 Cl1 2.4127(8) 2_757
Pd1 Cl1 2.4155(7) .
P1 O1 1.592(2) .
P1 O2 1.593(2) .
P1 O3 1.594(2) .
Si1 C42 1.857(4) .
Si1 C41 1.873(4) .
Si1 C35 1.883(4) .
Si1 C16 1.898(3) .
Si2 C50 1.856(5) .
Si2 C49 1.873(6) .
Si2 C43 1.883(4) .
Si2 C33 1.891(4) .
Cl1 Pd1 2.4126(7) 2_757
O1 C2 1.433(3) .
O2 C15 1.420(4) .
O3 C34 1.414(4) .
C1 C2 1.377(5) .
C1 C6 1.401(4) .
C2 C3 1.396(4) .
C3 C4 1.403(4) .
C3 C7 1.539(5) .
C4 C5 1.396(5) .
C4 H4 0.9500 .
C5 C6 1.387(4) .
C5 C11 1.539(4) .
C6 H6 0.9500 .
C7 C10 1.528(5) .
C7 C9 1.529(5) .
C7 C8 1.534(5) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C14 1.528(5) .
C11 C12 1.531(5) .
C11 C13 1.536(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
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 C24 1.373(5) .
C15 C16 1.411(5) .
C16 C17 1.385(5) .
C17 C18 1.406(5) .
C17 H17 0.9500 .
C18 C19 1.415(5) .
C18 C23 1.426(5) .
C19 C20 1.360(5) .
C19 H19 0.9500 .
C20 C21 1.402(5) .
C20 H20 0.9500 .
C21 C22 1.373(5) .
C21 H21 0.9500 .
C22 C23 1.414(4) .
C22 H22 0.9500 .
C23 C24 1.437(4) .
C24 C25 1.490(4) .
C25 C34 1.384(4) .
C25 C26 1.441(4) .
C26 C31 1.415(5) .
C26 C27 1.420(5) .
C27 C28 1.368(5) .
C27 H27 0.9500 .
C28 C29 1.407(6) .
C28 H28 0.9500 .
C29 C30 1.343(6) .
C29 H29 0.9500 .
C30 C31 1.429(5) .
C30 H30 0.9500 .
C31 C32 1.402(5) .
C32 C33 1.378(5) .
C32 H32 0.9500 .
C33 C34 1.419(5) .
C35 C36 1.391(6) .
C35 C40 1.398(5) .
C36 C37 1.386(6) .
C36 H36 0.9500 .
C37 C38 1.389(6) .
C37 H37 0.9500 .
C38 C39 1.377(6) .
C38 H38 0.9500 .
C39 C40 1.386(5) .
C39 H39 0.9500 .
C40 H40 0.9500 .
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 C44 1.388(6) .
C43 C48 1.415(5) .
C44 C45 1.392(6) .
C44 H44 0.9500 .
C45 C46 1.365(6) .
C45 H45 0.9500 .
C46 C47 1.370(6) .
C46 H46 0.9500 .
C47 C48 1.395(6) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
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_1
_geom_torsion_site_symmetry_4
C1 Pd1 P1 O1 -8.81(14) . .
Cl1 Pd1 P1 O1 171.86(10) 2_757 .
Cl1 Pd1 P1 O1 29.8(4) . .
C1 Pd1 P1 O2 -121.42(14) . .
Cl1 Pd1 P1 O2 59.25(10) 2_757 .
Cl1 Pd1 P1 O2 -82.9(3) . .
C1 Pd1 P1 O3 112.24(13) . .
Cl1 Pd1 P1 O3 -67.09(9) 2_757 .
Cl1 Pd1 P1 O3 150.8(3) . .
C1 Pd1 Cl1 Pd1 166.32(9) . 2_757
P1 Pd1 Cl1 Pd1 128.3(3) . 2_757
Cl1 Pd1 Cl1 Pd1 -14.26(4) 2_757 2_757
O2 P1 O1 C2 136.4(2) . .
O3 P1 O1 C2 -115.2(2) . .
Pd1 P1 O1 C2 8.0(2) . .
O1 P1 O2 C15 167.2(2) . .
O3 P1 O2 C15 55.6(2) . .
Pd1 P1 O2 C15 -74.1(2) . .
O1 P1 O3 C34 -71.0(2) . .
O2 P1 O3 C34 32.1(2) . .
Pd1 P1 O3 C34 167.52(19) . .
P1 Pd1 C1 C2 9.5(3) . .
Cl1 Pd1 C1 C2 35(4) 2_757 .
Cl1 Pd1 C1 C2 -167.1(3) . .
P1 Pd1 C1 C6 -173.8(3) . .
Cl1 Pd1 C1 C6 -148(3) 2_757 .
Cl1 Pd1 C1 C6 9.7(3) . .
C6 C1 C2 C3 -3.9(5) . .
Pd1 C1 C2 C3 172.9(3) . .
C6 C1 C2 O1 175.8(3) . .
Pd1 C1 C2 O1 -7.4(4) . .
P1 O1 C2 C1 -1.2(4) . .
P1 O1 C2 C3 178.5(2) . .
C1 C2 C3 C4 4.5(5) . .
O1 C2 C3 C4 -175.2(3) . .
C1 C2 C3 C7 -170.5(3) . .
O1 C2 C3 C7 9.8(5) . .
C2 C3 C4 C5 -1.3(5) . .
C7 C3 C4 C5 173.9(3) . .
C3 C4 C5 C6 -2.3(5) . .
C3 C4 C5 C11 -178.7(3) . .
C4 C5 C6 C1 3.0(5) . .
C11 C5 C6 C1 179.4(4) . .
C2 C1 C6 C5 -0.1(5) . .
Pd1 C1 C6 C5 -176.9(3) . .
C2 C3 C7 C10 -62.3(4) . .
C4 C3 C7 C10 123.0(3) . .
C2 C3 C7 C9 58.8(4) . .
C4 C3 C7 C9 -115.9(3) . .
C2 C3 C7 C8 177.9(3) . .
C4 C3 C7 C8 3.2(5) . .
C6 C5 C11 C14 136.5(4) . .
C4 C5 C11 C14 -47.3(5) . .
C6 C5 C11 C12 15.9(5) . .
C4 C5 C11 C12 -167.8(4) . .
C6 C5 C11 C13 -102.9(4) . .
C4 C5 C11 C13 73.3(4) . .
P1 O2 C15 C24 -67.3(3) . .
P1 O2 C15 C16 116.5(3) . .
C24 C15 C16 C17 4.4(5) . .
O2 C15 C16 C17 -179.7(3) . .
C24 C15 C16 Si1 -166.2(3) . .
O2 C15 C16 Si1 9.6(4) . .
C42 Si1 C16 C17 157.2(3) . .
C41 Si1 C16 C17 -80.6(3) . .
C35 Si1 C16 C17 36.2(3) . .
C42 Si1 C16 C15 -32.4(4) . .
C41 Si1 C16 C15 89.9(3) . .
C35 Si1 C16 C15 -153.3(3) . .
C15 C16 C17 C18 3.7(5) . .
Si1 C16 C17 C18 175.3(3) . .
C16 C17 C18 C19 176.7(3) . .
C16 C17 C18 C23 -5.0(5) . .
C17 C18 C19 C20 -179.9(3) . .
C23 C18 C19 C20 1.9(5) . .
C18 C19 C20 C21 0.1(5) . .
C19 C20 C21 C22 -1.0(5) . .
C20 C21 C22 C23 -0.1(5) . .
C21 C22 C23 C18 2.0(5) . .
C21 C22 C23 C24 -177.7(3) . .
C17 C18 C23 C22 178.8(3) . .
C19 C18 C23 C22 -2.9(5) . .
C17 C18 C23 C24 -1.4(5) . .
C19 C18 C23 C24 176.9(3) . .
C16 C15 C24 C23 -10.6(5) . .
O2 C15 C24 C23 173.5(3) . .
C16 C15 C24 C25 163.1(3) . .
O2 C15 C24 C25 -12.8(4) . .
C22 C23 C24 C15 -171.6(3) . .
C18 C23 C24 C15 8.6(4) . .
C22 C23 C24 C25 14.8(5) . .
C18 C23 C24 C25 -165.0(3) . .
C15 C24 C25 C34 56.8(5) . .
C23 C24 C25 C34 -129.8(3) . .
C15 C24 C25 C26 -120.2(4) . .
C23 C24 C25 C26 53.2(5) . .
C34 C25 C26 C31 2.7(5) . .
C24 C25 C26 C31 179.8(3) . .
C34 C25 C26 C27 -174.5(3) . .
C24 C25 C26 C27 2.6(5) . .
C31 C26 C27 C28 1.9(5) . .
C25 C26 C27 C28 179.1(4) . .
C26 C27 C28 C29 -0.4(5) . .
C27 C28 C29 C30 -1.2(6) . .
C28 C29 C30 C31 1.2(6) . .
C27 C26 C31 C32 179.1(3) . .
C25 C26 C31 C32 1.8(5) . .
C27 C26 C31 C30 -1.8(5) . .
C25 C26 C31 C30 -179.1(3) . .
C29 C30 C31 C32 179.3(4) . .
C29 C30 C31 C26 0.3(5) . .
C26 C31 C32 C33 -3.2(6) . .
C30 C31 C32 C33 177.8(4) . .
C31 C32 C33 C34 -0.1(5) . .
C31 C32 C33 Si2 177.3(3) . .
C50 Si2 C33 C32 -177.3(3) . .
C49 Si2 C33 C32 58.5(3) . .
C43 Si2 C33 C32 -54.3(3) . .
C50 Si2 C33 C34 -0.3(4) . .
C49 Si2 C33 C34 -124.5(4) . .
C43 Si2 C33 C34 122.7(3) . .
C26 C25 C34 O3 176.5(3) . .
C24 C25 C34 O3 -0.6(5) . .
C26 C25 C34 C33 -6.3(5) . .
C24 C25 C34 C33 176.6(3) . .
P1 O3 C34 C25 -64.8(4) . .
P1 O3 C34 C33 117.8(3) . .
C32 C33 C34 C25 5.0(5) . .
Si2 C33 C34 C25 -171.9(3) . .
C32 C33 C34 O3 -177.8(3) . .
Si2 C33 C34 O3 5.3(5) . .
C42 Si1 C35 C36 85.7(3) . .
C41 Si1 C35 C36 -34.6(3) . .
C16 Si1 C35 C36 -151.3(3) . .
C42 Si1 C35 C40 -90.1(3) . .
C41 Si1 C35 C40 149.6(3) . .
C16 Si1 C35 C40 32.9(3) . .
C40 C35 C36 C37 -0.5(5) . .
Si1 C35 C36 C37 -176.6(3) . .
C35 C36 C37 C38 -0.3(6) . .
C36 C37 C38 C39 0.9(6) . .
C37 C38 C39 C40 -0.5(6) . .
C38 C39 C40 C35 -0.4(5) . .
C36 C35 C40 C39 0.9(5) . .
Si1 C35 C40 C39 176.9(3) . .
C50 Si2 C43 C44 22.4(4) . .
C49 Si2 C43 C44 144.0(3) . .
C33 Si2 C43 C44 -102.3(3) . .
C50 Si2 C43 C48 -159.4(3) . .
C49 Si2 C43 C48 -37.7(4) . .
C33 Si2 C43 C48 75.9(3) . .
C48 C43 C44 C45 0.5(5) . .
Si2 C43 C44 C45 178.8(3) . .
C43 C44 C45 C46 -1.7(6) . .
C44 C45 C46 C47 1.5(7) . .
C45 C46 C47 C48 -0.2(6) . .
C46 C47 C48 C43 -1.0(6) . .
C44 C43 C48 C47 0.8(5) . .
Si2 C43 C48 C47 -177.5(3) . .
