#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/18/4101840.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_4101840
loop_
_publ_author_name
'Scott E. Denmark'
'Russell C. Smith'
_publ_contact_author
; 
Prof. Scott E. Denmark 
School of Chemical Sciences 
245 Roger Adams Laboratory
University of Illinois 
600 South Mathews Avenue 
Urbana, Illinois  61801 
USA 
;
_publ_contact_author_email       denmark@scs.uiuc.edu
_publ_contact_author_fax         '1  217 333 3984'
_publ_contact_author_phone       '1  217 333 0066'
_publ_section_title
;
 Mechanistic Duality in Palladium-Catalyzed Cross-Coupling Reactions of
 Aryldimethylsilanolates. Intermediacy of an 8-Si-4 Arylpalladium(II)
 Silanolate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1243
_journal_page_last               1245
_journal_paper_doi               10.1021/ja907049y
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C52 H50 O2 P2 Pd Si'
_chemical_formula_sum            'C52 H50 O2 P2 Pd Si'
_chemical_formula_weight         903.35
_chemical_name_systematic
; 
? 
;
_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
_audit_update_record
; 
2007-02-02   text and data added, srw 
;
_cell_angle_alpha                90.909(2)
_cell_angle_beta                 105.1700(10)
_cell_angle_gamma                103.595(2)
_cell_formula_units_Z            2
_cell_length_a                   12.5239(3)
_cell_length_b                   12.6398(4)
_cell_length_c                   15.2157(4)
_cell_measurement_reflns_used    5455
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.31
_cell_volume                     2251.87(11)
_computing_cell_refinement       'SAINT V6.22 (Bruker, 2001)'
_computing_data_collection       'APEX2 V1.0-27 (Bruker, 2004)'
_computing_data_reduction        'SAINT V6.22 (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL V6.12 (Bruker, 2001)'
_computing_publication_material  'XCIF (Bruker, 2001)'
_computing_structure_refinement  'SHELXTL V6.12 (Bruker, 2001)'
_computing_structure_solution    'SHELXTL V6.12 (Bruker, 2001)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker Kappa/ApexII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_wavelength_id  ga71pas
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36554
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9786
_exptl_absorpt_correction_T_min  0.8679
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'SHELXTL/XPREP (Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             936
_exptl_crystal_id                ga71pas
_exptl_crystal_preparation
; 
The data crystal was mounted using oil (Parantone-N, Exxon) to a 
0.3 mm cryo-loop (Hampton Research) with the (0 -1 -4) scattering 
planes roughly normal to the spindle axis. 
;
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         10754
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0353P)²+0.7605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                8458
_reflns_number_total             10754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja907049y_si_003.cif
_cod_data_source_block           ga71pas
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4101840
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
Pd1 Pd 0.974637(13) 0.394146(14) 0.236349(11) 0.02587(6) Uani 1 1 d DU . .
P1 P 0.78437(5) 0.39956(5) 0.19142(4) 0.02755(13) Uani 1 1 d . A .
P2 P 1.16503(5) 0.39064(5) 0.27778(4) 0.02652(12) Uani 1 1 d . A .
Si1 Si 0.89739(6) 0.09932(6) 0.22919(5) 0.04064(17) Uani 1 1 d DU . .
O1 O 0.9223(12) 0.22678(18) 0.2390(6) 0.0402(16) Uani 0.636(4) 1 d PDU A 1
O2 O 0.57749(19) -0.06603(19) 0.46475(15) 0.0666(6) Uani 1 1 d . A .
C1 C 0.70431(19) 0.29510(19) 0.09852(16) 0.0328(5) Uani 1 1 d . . .
C2 C 0.5984(2) 0.2271(2) 0.09631(18) 0.0410(6) Uani 1 1 d . A .
H2 H 0.5659 0.2322 0.1456 0.049 Uiso 1 1 calc R . .
C3 C 0.5405(2) 0.1519(2) 0.0216(2) 0.0541(8) Uani 1 1 d . . .
H3 H 0.4684 0.1052 0.0202 0.065 Uiso 1 1 calc R A .
C4 C 0.5864(3) 0.1446(2) -0.0497(2) 0.0578(8) Uani 1 1 d . A .
H4 H 0.5461 0.0931 -0.1005 0.069 Uiso 1 1 calc R . .
C5 C 0.6907(3) 0.2115(3) -0.04823(19) 0.0570(8) Uani 1 1 d . . .
H5 H 0.7216 0.2072 -0.0985 0.068 Uiso 1 1 calc R A .
C6 C 0.7506(2) 0.2850(2) 0.02653(17) 0.0437(6) Uani 1 1 d . A .
H6 H 0.8242 0.3289 0.0285 0.052 Uiso 1 1 calc R . .
C7 C 0.71371(19) 0.36975(19) 0.28164(16) 0.0321(5) Uani 1 1 d . . .
C8 C 0.7523(2) 0.3046(2) 0.34854(17) 0.0417(6) Uani 1 1 d . A .
H8 H 0.8172 0.2780 0.3486 0.050 Uiso 1 1 calc R . .
C9 C 0.6961(3) 0.2780(3) 0.4159(2) 0.0548(7) Uani 1 1 d . . .
H9 H 0.7216 0.2320 0.4614 0.066 Uiso 1 1 calc R A .
C10 C 0.6028(3) 0.3187(3) 0.4165(2) 0.0573(8) Uani 1 1 d . A .
H10 H 0.5654 0.3020 0.4633 0.069 Uiso 1 1 calc R . .
C11 C 0.5645(2) 0.3828(3) 0.3503(2) 0.0577(8) Uani 1 1 d . . .
H11 H 0.4998 0.4096 0.3505 0.069 Uiso 1 1 calc R A .
C12 C 0.6188(2) 0.4087(2) 0.2832(2) 0.0475(7) Uani 1 1 d . A .
H12 H 0.5916 0.4536 0.2374 0.057 Uiso 1 1 calc R . .
C13 C 0.74329(19) 0.52304(19) 0.14921(16) 0.0320(5) Uani 1 1 d . . .
C14 C 0.7779(2) 0.6172(2) 0.20812(18) 0.0389(6) Uani 1 1 d . A .
H14 H 0.8225 0.6166 0.2690 0.047 Uiso 1 1 calc R . .
C15 C 0.7477(2) 0.7122(2) 0.1786(2) 0.0434(6) Uani 1 1 d . . .
H15 H 0.7725 0.7765 0.2191 0.052 Uiso 1 1 calc R A .
C16 C 0.6821(2) 0.7134(2) 0.0910(2) 0.0481(7) Uani 1 1 d . A .
H16 H 0.6612 0.7784 0.0711 0.058 Uiso 1 1 calc R . .
C17 C 0.6466(2) 0.6205(2) 0.03234(19) 0.0503(7) Uani 1 1 d . . .
H17 H 0.6009 0.6216 -0.0281 0.060 Uiso 1 1 calc R A .
C18 C 0.6767(2) 0.5251(2) 0.06053(17) 0.0410(6) Uani 1 1 d . A .
H18 H 0.6519 0.4613 0.0194 0.049 Uiso 1 1 calc R . .
C19 C 1.19194(19) 0.28212(18) 0.21287(15) 0.0302(5) Uani 1 1 d . . .
C20 C 1.2808(2) 0.2332(2) 0.24843(17) 0.0394(6) Uani 1 1 d . A .
H20 H 1.3267 0.2535 0.3094 0.047 Uiso 1 1 calc R . .
C21 C 1.3026(2) 0.1552(2) 0.1956(2) 0.0512(7) Uani 1 1 d . . .
H21 H 1.3641 0.1228 0.2202 0.061 Uiso 1 1 calc R A .
C22 C 1.2357(3) 0.1243(3) 0.1073(2) 0.0576(8) Uani 1 1 d . A .
H22 H 1.2506 0.0704 0.0712 0.069 Uiso 1 1 calc R . .
C23 C 1.1471(3) 0.1719(3) 0.07184(19) 0.0556(8) Uani 1 1 d . . .
H23 H 1.1010 0.1507 0.0110 0.067 Uiso 1 1 calc R A .
C24 C 1.1246(2) 0.2502(2) 0.12400(17) 0.0423(6) Uani 1 1 d . A .
H24 H 1.0630 0.2822 0.0990 0.051 Uiso 1 1 calc R . .
C25 C 1.20991(19) 0.35999(19) 0.39679(15) 0.0300(5) Uani 1 1 d . . .
C26 C 1.1292(2) 0.2948(2) 0.43284(17) 0.0419(6) Uani 1 1 d . A .
H26 H 1.0518 0.2726 0.3975 0.050 Uiso 1 1 calc R . .
C27 C 1.1608(3) 0.2615(3) 0.52047(19) 0.0537(7) Uani 1 1 d . . .
H27 H 1.1051 0.2167 0.5449 0.064 Uiso 1 1 calc R A .
C28 C 1.2733(3) 0.2937(3) 0.57188(18) 0.0524(7) Uani 1 1 d . A .
H28 H 1.2952 0.2697 0.6313 0.063 Uiso 1 1 calc R . .
C29 C 1.3534(2) 0.3602(2) 0.53761(18) 0.0493(7) Uani 1 1 d . . .
H29 H 1.4305 0.3830 0.5735 0.059 Uiso 1 1 calc R A .
C30 C 1.3221(2) 0.3943(2) 0.45073(16) 0.0401(6) Uani 1 1 d . A .
H30 H 1.3776 0.4415 0.4277 0.048 Uiso 1 1 calc R . .
C31 C 1.27673(18) 0.50900(19) 0.26754(15) 0.0309(5) Uani 1 1 d . . .
C32 C 1.3023(2) 0.6039(2) 0.32440(18) 0.0395(6) Uani 1 1 d . A .
H32 H 1.2620 0.6069 0.3690 0.047 Uiso 1 1 calc R . .
C33 C 1.3860(2) 0.6945(2) 0.31669(19) 0.0448(6) Uani 1 1 d . . .
H33 H 1.4027 0.7591 0.3558 0.054 Uiso 1 1 calc R A .
C34 C 1.4444(2) 0.6907(2) 0.25257(19) 0.0490(7) Uani 1 1 d . A .
H34 H 1.5023 0.7524 0.2480 0.059 Uiso 1 1 calc R . .
C35 C 1.4198(2) 0.5981(2) 0.19480(19) 0.0476(7) Uani 1 1 d . . .
H35 H 1.4602 0.5962 0.1501 0.057 Uiso 1 1 calc R A .
C36 C 1.3359(2) 0.5076(2) 0.20209(17) 0.0388(6) Uani 1 1 d . A .
H36 H 1.3187 0.4439 0.1619 0.047 Uiso 1 1 calc R . .
C37 C 0.7991(2) 0.0457(2) 0.30263(18) 0.0415(6) Uani 1 1 d . A .
C38 C 0.8410(2) 0.0358(2) 0.3959(2) 0.0513(7) Uani 1 1 d . . .
H38 H 0.9214 0.0543 0.4218 0.062 Uiso 1 1 calc R A .
C39 C 0.7716(3) 0.0003(2) 0.4527(2) 0.0531(7) Uani 1 1 d . A .
H39 H 0.8041 -0.0044 0.5159 0.064 Uiso 1 1 calc R . .
C40 C 0.6548(3) -0.0279(2) 0.4162(2) 0.0502(7) Uani 1 1 d . . .
C41 C 0.6088(2) -0.0192(2) 0.3242(2) 0.0528(7) Uani 1 1 d . A .
H41 H 0.5284 -0.0380 0.2988 0.063 Uiso 1 1 calc R . .
C42 C 0.6800(2) 0.0167(2) 0.26940(19) 0.0471(7) Uani 1 1 d . . .
H42 H 0.6467 0.0219 0.2064 0.057 Uiso 1 1 calc R A .
C43 C 0.8266(3) 0.0316(2) 0.1114(2) 0.0598(8) Uani 1 1 d . A .
H43A H 0.7509 0.0460 0.0894 0.090 Uiso 1 1 calc R . .
H43B H 0.8187 -0.0473 0.1126 0.090 Uiso 1 1 calc R . .
H43C H 0.8732 0.0607 0.0704 0.090 Uiso 1 1 calc R . .
C44 C 1.0260(3) 0.0432(2) 0.2753(2) 0.0606(8) Uani 1 1 d . A .
H44A H 1.0716 0.0830 0.3340 0.091 Uiso 1 1 calc R . .
H44B H 1.0725 0.0518 0.2319 0.091 Uiso 1 1 calc R . .
H44C H 1.0009 -0.0345 0.2840 0.091 Uiso 1 1 calc R . .
C45 C 0.6226(3) -0.0686(3) 0.5606(2) 0.0806(11) Uani 1 1 d . . .
H45A H 0.5597 -0.0926 0.5886 0.121 Uiso 1 1 calc R A .
H45B H 0.6673 0.0046 0.5873 0.121 Uiso 1 1 calc R . .
H45C H 0.6718 -0.1197 0.5719 0.121 Uiso 1 1 calc R . .
C46 C 1.0222(3) 0.55490(17) 0.2697(2) 0.0368(11) Uani 0.636(4) 1 d PGDU A 1
C47 C 1.0440(3) 0.6322(3) 0.2085(2) 0.0510(11) Uani 0.636(4) 1 d PGDU A 1
C48 C 1.0788(4) 0.7427(2) 0.2378(3) 0.0812(16) Uani 0.636(4) 1 d PGU A 1
H48 H 1.0937 0.7955 0.1960 0.097 Uiso 0.636(4) 1 calc PR A 1
C49 C 1.0919(4) 0.77592(18) 0.3283(3) 0.0859(17) Uani 0.636(4) 1 d PGU A 1
H49 H 1.1157 0.8514 0.3484 0.103 Uiso 0.636(4) 1 calc PR A 1
C50 C 1.0701(3) 0.6987(3) 0.3896(2) 0.0748(15) Uani 0.636(4) 1 d PGU A 1
H50 H 1.0791 0.7214 0.4514 0.090 Uiso 0.636(4) 1 calc PR A 1
C51 C 1.0353(4) 0.5882(3) 0.3603(2) 0.0547(15) Uani 0.636(4) 1 d PGU A 1
H51 H 1.0205 0.5354 0.4021 0.066 Uiso 0.636(4) 1 calc PR A 1
C52 C 1.0294(6) 0.5982(5) 0.1111(4) 0.0647(15) Uani 0.636(4) 1 d PDU A 1
H52A H 0.9521 0.5523 0.0848 0.097 Uiso 0.636(4) 1 calc PR A 1
H52B H 1.0853 0.5569 0.1073 0.097 Uiso 0.636(4) 1 calc PR A 1
H52C H 1.0410 0.6632 0.0771 0.097 Uiso 0.636(4) 1 calc PR A 1
C53 C 1.0227(6) 0.5570(2) 0.2318(4) 0.0382(17) Uani 0.364(4) 1 d PGDU A 2
C54 C 1.0438(5) 0.6234(4) 0.3113(4) 0.0473(16) Uani 0.364(4) 1 d PGDU A 2
C55 C 1.0773(7) 0.7362(4) 0.3107(4) 0.069(2) Uani 0.364(4) 1 d PGU A 2
H55 H 1.0917 0.7816 0.3650 0.083 Uiso 0.364(4) 1 calc PR A 2
C56 C 1.0896(6) 0.7827(2) 0.2306(5) 0.075(2) Uani 0.364(4) 1 d PGU A 2
H56 H 1.1124 0.8599 0.2302 0.089 Uiso 0.364(4) 1 calc PR A 2
C57 C 1.0684(6) 0.7164(4) 0.1512(4) 0.0628(18) Uani 0.364(4) 1 d PGU A 2
H57 H 1.0769 0.7482 0.0964 0.075 Uiso 0.364(4) 1 calc PR A 2
C58 C 1.0350(6) 0.6035(4) 0.1518(4) 0.0456(19) Uani 0.364(4) 1 d PGU A 2
H58 H 1.0206 0.5582 0.0974 0.055 Uiso 0.364(4) 1 calc PR A 2
C59 C 1.0291(11) 0.5820(9) 0.3972(6) 0.065(2) Uani 0.364(4) 1 d PDU A 2
H59A H 0.9536 0.5314 0.3863 0.097 Uiso 0.364(4) 1 calc PR A 2
H59B H 1.0354 0.6431 0.4403 0.097 Uiso 0.364(4) 1 calc PR A 2
H59C H 1.0883 0.5437 0.4228 0.097 Uiso 0.364(4) 1 calc PR A 2
O3 O 0.928(2) 0.2250(2) 0.2167(9) 0.043(3) Uani 0.364(4) 1 d PDU A 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.0200
0.00 -1.00 0.00 0.0200
2.00 -1.00 -1.00 0.1100
-2.00 1.00 2.00 0.1000
0.00 0.00 1.00 0.1500
0.00 0.00 -1.00 0.0900;
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
C46 Pd1 O1 163.9(3) . . ?
C53 Pd1 O1 178.9(4) . . ?
C46 Pd1 O3 173.8(4) . . ?
C53 Pd1 O3 169.5(4) . . ?
C46 Pd1 P2 88.96(12) . . ?
C53 Pd1 P2 89.1(2) . . ?
O1 Pd1 P2 91.9(4) . . ?
O3 Pd1 P2 89.9(7) . . ?
C46 Pd1 P1 90.69(12) . . ?
C53 Pd1 P1 90.2(2) . . ?
O1 Pd1 P1 88.8(4) . . ?
O3 Pd1 P1 90.6(7) . . ?
P2 Pd1 P1 178.55(2) . . ?
C7 P1 C1 105.14(11) . . ?
C7 P1 C13 102.80(10) . . ?
C1 P1 C13 103.27(11) . . ?
C7 P1 Pd1 112.89(8) . . ?
C1 P1 Pd1 110.33(7) . . ?
C13 P1 Pd1 120.91(8) . . ?
C19 P2 C25 104.56(10) . . ?
C19 P2 C31 102.09(10) . . ?
C25 P2 C31 104.36(10) . . ?
C19 P2 Pd1 112.13(7) . . ?
C25 P2 Pd1 110.86(7) . . ?
C31 P2 Pd1 121.25(7) . . ?
O1 Si1 C43 116.3(3) . . ?
O3 Si1 C43 105.3(5) . . ?
O1 Si1 C44 114.7(5) . . ?
O3 Si1 C44 113.7(9) . . ?
C43 Si1 C44 106.38(15) . . ?
O1 Si1 C37 107.0(4) . . ?
O3 Si1 C37 119.0(8) . . ?
C43 Si1 C37 107.18(13) . . ?
C44 Si1 C37 104.51(13) . . ?
Si1 O1 Pd1 169.3(8) . . ?
C40 O2 C45 116.6(3) . . ?
C6 C1 C2 119.0(2) . . ?
C6 C1 P1 118.06(19) . . ?
C2 C1 P1 122.89(19) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C8 C7 C12 119.1(2) . . ?
C8 C7 P1 119.56(18) . . ?
C12 C7 P1 121.31(19) . . ?
C7 C8 C9 120.0(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.4(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.9(2) . . ?
C14 C13 P1 118.88(18) . . ?
C18 C13 P1 122.19(19) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 H18 120.1 . . ?
C24 C19 C20 118.9(2) . . ?
C24 C19 P2 119.13(17) . . ?
C20 C19 P2 121.90(18) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 118.9(2) . . ?
C26 C25 P2 118.01(18) . . ?
C30 C25 P2 123.03(18) . . ?
C25 C26 C27 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.6(3) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C32 C31 C36 118.4(2) . . ?
C32 C31 P2 120.15(18) . . ?
C36 C31 P2 121.44(18) . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.6(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 120.8(2) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
C38 C37 C42 114.9(3) . . ?
C38 C37 Si1 121.8(2) . . ?
C42 C37 Si1 123.3(2) . . ?
C39 C38 C37 123.5(3) . . ?
C39 C38 H38 118.2 . . ?
C37 C38 H38 118.2 . . ?
C40 C39 C38 119.1(3) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
O2 C40 C39 124.6(3) . . ?
O2 C40 C41 115.7(3) . . ?
C39 C40 C41 119.7(3) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 122.8(3) . . ?
C41 C42 H42 118.6 . . ?
C37 C42 H42 118.6 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 C45 H45A 109.5 . . ?
O2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 120.0 . . ?
C47 C46 Pd1 123.66(18) . . ?
C51 C46 Pd1 116.33(18) . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C52 119.2(3) . . ?
C46 C47 C52 120.8(3) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 H51 120.0 . . ?
C46 C51 H51 120.0 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 Pd1 118.4(3) . . ?
C58 C53 Pd1 121.6(3) . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C59 123.7(6) . . ?
C55 C54 C59 116.3(6) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C53 C58 H58 120.0 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 O3 Pd1 165.2(9) . . ?
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
Pd1 C46 1.995(2) . ?
Pd1 C53 2.012(3) . ?
Pd1 O1 2.067(2) . ?
Pd1 O3 2.074(3) . ?
Pd1 P2 2.3128(6) . ?
Pd1 P1 2.3186(6) . ?
P1 C7 1.818(2) . ?
P1 C1 1.823(2) . ?
P1 C13 1.830(2) . ?
P2 C19 1.822(2) . ?
P2 C25 1.827(2) . ?
P2 C31 1.832(2) . ?
Si1 O1 1.564(3) . ?
Si1 O3 1.571(3) . ?
Si1 C43 1.870(3) . ?
Si1 C44 1.885(3) . ?
Si1 C37 1.891(3) . ?
O2 C40 1.371(3) . ?
O2 C45 1.423(4) . ?
C1 C6 1.384(3) . ?
C1 C2 1.392(3) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 C12 1.395(3) . ?
C8 C9 1.392(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 C18 1.393(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.389(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 C30 1.391(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.390(3) . ?
C31 C36 1.390(3) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.397(4) . ?
C37 C42 1.399(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(4) . ?
C41 C42 1.381(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.3900 . ?
C46 C51 1.3900 . ?
C47 C48 1.3900 . ?
C47 C52 1.488(6) . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 C50 1.3900 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 C55 1.3900 . ?
C54 C59 1.455(9) . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
