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#$Date: 2025-08-20 17:59:05 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/09/4110962.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_4110962
loop_
_publ_author_name
'Vladimir V. Grushin'
'William J. Marshall'
_publ_section_title
;
 Facile Ar-CF3 Bond Formation at Pd. Strikingly Different Outcomes of
 Reductive Elimination from [(Ph3P)2Pd(CF3)Ph] and [(Xantphos)Pd(CF3)Ph]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12644
_journal_page_last               12645
_journal_paper_doi               10.1021/ja064935c
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C78 H64 O2 P4 Pd'
_chemical_formula_weight         1263.57
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 97.152(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7357(13)
_cell_length_b                   18.2365(13)
_cell_length_c                   18.8081(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6035.9(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44528
_diffrn_reflns_theta_full        28.09
_diffrn_reflns_theta_max         28.09
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       ireg.blok
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         7338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+10.6906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                5915
_reflns_number_total             7338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja064935csi20060816_062857.cif
_cod_data_source_block           06164
_cod_database_code               4110962
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Pd1 Pd 0.0000 0.315239(13) 0.2500 0.01870(8) Uani 1 2 d S
P1 P 0.11115(3) 0.24039(3) 0.25838(3) 0.02066(13) Uani 1 1 d .
P2 P -0.00008(3) 0.38700(3) 0.14291(3) 0.01917(13) Uani 1 1 d .
O1 O 0.08864(9) 0.25969(8) 0.10655(8) 0.0213(3) Uani 1 1 d .
C1 C 0.09691(13) 0.18512(12) 0.12051(12) 0.0206(4) Uani 1 1 d .
C2 C 0.10905(13) 0.16462(13) 0.19280(12) 0.0218(5) Uani 1 1 d .
C3 C 0.11482(14) 0.08958(13) 0.20681(13) 0.0261(5) Uani 1 1 d .
H3A H 0.1238 0.0734 0.2540 0.031 Uiso 1 1 calc R
C4 C 0.10732(15) 0.03899(14) 0.15172(14) 0.0290(5) Uani 1 1 d .
H4A H 0.1092 -0.0108 0.1624 0.035 Uiso 1 1 calc R
C5 C 0.09695(14) 0.06157(13) 0.08060(14) 0.0275(5) Uani 1 1 d .
H5A H 0.0930 0.0268 0.0441 0.033 Uiso 1 1 calc R
C6 C 0.09236(13) 0.13604(13) 0.06363(13) 0.0229(5) Uani 1 1 d .
C7 C 0.08345(15) 0.16792(13) -0.01203(13) 0.0267(5) Uani 1 1 d .
C8 C 0.02821(14) 0.23216(13) -0.01202(12) 0.0235(5) Uani 1 1 d .
C9 C -0.02694(15) 0.25154(14) -0.06837(13) 0.0291(6) Uani 1 1 d .
H9A H -0.0341 0.2225 -0.1093 0.035 Uiso 1 1 calc R
C10 C -0.07113(15) 0.31357(14) -0.06396(13) 0.0299(6) Uani 1 1 d .
H10A H -0.1066 0.3265 -0.1026 0.036 Uiso 1 1 calc R
C11 C -0.06316(14) 0.35660(14) -0.00293(12) 0.0253(5) Uani 1 1 d .
H11A H -0.0933 0.3981 -0.0011 0.030 Uiso 1 1 calc R
C12 C -0.01029(13) 0.33858(12) 0.05613(12) 0.0205(5) Uani 1 1 d .
C13 C 0.03415(13) 0.27661(12) 0.04883(12) 0.0208(5) Uani 1 1 d .
C14 C 0.16100(16) 0.19793(16) -0.02742(16) 0.0356(6) Uani 1 1 d .
H14A H 0.1800 0.2318 0.0096 0.053 Uiso 1 1 calc R
H14B H 0.1551 0.2226 -0.0728 0.053 Uiso 1 1 calc R
H14C H 0.1962 0.1581 -0.0286 0.053 Uiso 1 1 calc R
C15 C 0.05622(18) 0.11048(15) -0.06881(14) 0.0363(6) Uani 1 1 d .
H15A H 0.0930 0.0717 -0.0676 0.054 Uiso 1 1 calc R
H15B H 0.0502 0.1329 -0.1153 0.054 Uiso 1 1 calc R
H15C H 0.0084 0.0907 -0.0591 0.054 Uiso 1 1 calc R
C16 C 0.20738(14) 0.27378(13) 0.24609(12) 0.0244(5) Uani 1 1 d .
C17 C 0.22319(16) 0.34787(15) 0.24468(14) 0.0321(6) Uani 1 1 d .
H17A H 0.1842 0.3817 0.2461 0.039 Uiso 1 1 calc R
C18 C 0.29680(18) 0.37225(17) 0.24109(16) 0.0424(7) Uani 1 1 d .
H18A H 0.3064 0.4223 0.2395 0.051 Uiso 1 1 calc R
C19 C 0.35526(18) 0.32368(19) 0.23990(16) 0.0449(8) Uani 1 1 d .
H1 H 0.4057 0.3411 0.2396 0.029(7) Uiso 1 1 d R
C20 C 0.34033(17) 0.24857(18) 0.23934(16) 0.0415(7) Uani 1 1 d .
H20A H 0.3795 0.2150 0.2372 0.050 Uiso 1 1 calc R
C21 C 0.26706(15) 0.22454(15) 0.24194(15) 0.0338(6) Uani 1 1 d .
H21A H 0.2571 0.1745 0.2409 0.041 Uiso 1 1 calc R
C22 C 0.13483(14) 0.19196(13) 0.34405(12) 0.0241(5) Uani 1 1 d .
C23 C 0.19921(16) 0.20824(14) 0.39228(13) 0.0294(6) Uani 1 1 d .
H23A H 0.2336 0.2432 0.3801 0.035 Uiso 1 1 calc R
C24 C 0.21248(17) 0.17282(15) 0.45826(14) 0.0353(6) Uani 1 1 d .
H24A H 0.2558 0.1841 0.4896 0.042 Uiso 1 1 calc R
C25 C 0.16217(17) 0.12142(16) 0.47746(14) 0.0372(7) Uani 1 1 d .
H25A H 0.1712 0.0980 0.5216 0.045 Uiso 1 1 calc R
C26 C 0.09833(16) 0.10479(16) 0.43093(15) 0.0377(7) Uani 1 1 d .
H26A H 0.0644 0.0696 0.4435 0.045 Uiso 1 1 calc R
C27 C 0.08421(15) 0.14023(15) 0.36519(14) 0.0304(6) Uani 1 1 d .
H27A H 0.0402 0.1292 0.3348 0.037 Uiso 1 1 calc R
C28 C 0.08522(13) 0.44243(12) 0.13706(12) 0.0221(5) Uani 1 1 d .
C29 C 0.13038(14) 0.43809(14) 0.08185(13) 0.0266(5) Uani 1 1 d .
H29A H 0.1171 0.4061 0.0438 0.032 Uiso 1 1 calc R
C30 C 0.19509(15) 0.48111(15) 0.08297(14) 0.0325(6) Uani 1 1 d .
H30A H 0.2249 0.4777 0.0458 0.039 Uiso 1 1 calc R
C31 C 0.21550(16) 0.52900(15) 0.13913(14) 0.0352(6) Uani 1 1 d .
H31A H 0.2592 0.5574 0.1401 0.042 Uiso 1 1 calc R
C32 C 0.17056(17) 0.53428(15) 0.19361(14) 0.0342(6) Uani 1 1 d .
H32A H 0.1834 0.5672 0.2309 0.041 Uiso 1 1 calc R
C33 C 0.10652(15) 0.49099(14) 0.19324(13) 0.0279(5) Uani 1 1 d .
H33A H 0.0773 0.4943 0.2309 0.033 Uiso 1 1 calc R
C34 C -0.07420(14) 0.45781(13) 0.12371(12) 0.0223(5) Uani 1 1 d .
C35 C -0.05956(16) 0.53227(14) 0.11469(13) 0.0290(5) Uani 1 1 d .
H35A H -0.0099 0.5480 0.1130 0.035 Uiso 1 1 calc R
C36 C -0.11866(18) 0.58317(15) 0.10821(14) 0.0370(7) Uani 1 1 d .
H36A H -0.1080 0.6326 0.1027 0.044 Uiso 1 1 calc R
C37 C -0.19250(17) 0.56091(16) 0.10985(14) 0.0368(7) Uani 1 1 d .
H37A H -0.2316 0.5952 0.1063 0.044 Uiso 1 1 calc R
C38 C -0.20807(16) 0.48691(16) 0.11690(14) 0.0344(6) Uani 1 1 d .
H38A H -0.2580 0.4714 0.1171 0.041 Uiso 1 1 calc R
C39 C -0.14959(14) 0.43607(15) 0.12365(13) 0.0285(5) Uani 1 1 d .
H39A H -0.1608 0.3866 0.1282 0.034 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 0.0033 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'
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
P1 Pd1 P1 110.23(3) 2 .
P1 Pd1 P2 106.34(2) 2 2
P1 Pd1 P2 110.00(2) . 2
P1 Pd1 P2 109.99(2) 2 .
P1 Pd1 P2 106.34(2) . .
P2 Pd1 P2 113.97(3) 2 .
C22 P1 C2 102.06(10) . .
C22 P1 C16 98.83(11) . .
C2 P1 C16 96.00(11) . .
C22 P1 Pd1 115.41(8) . .
C2 P1 Pd1 115.81(7) . .
C16 P1 Pd1 124.73(8) . .
C28 P2 C12 101.63(11) . .
C28 P2 C34 100.10(11) . .
C12 P2 C34 99.95(10) . .
C28 P2 Pd1 115.86(7) . .
C12 P2 Pd1 118.09(7) . .
C34 P2 Pd1 118.11(8) . .
C1 O1 C13 114.21(17) . .
O1 C1 C6 119.4(2) . .
O1 C1 C2 116.4(2) . .
C6 C1 C2 124.2(2) . .
C3 C2 C1 116.4(2) . .
C3 C2 P1 127.74(19) . .
C1 C2 P1 115.84(17) . .
C4 C3 C2 121.0(2) . .
C3 C4 C5 120.9(2) . .
C4 C5 C6 120.4(2) . .
C1 C6 C5 117.0(2) . .
C1 C6 C7 117.5(2) . .
C5 C6 C7 125.5(2) . .
C6 C7 C8 106.49(19) . .
C6 C7 C15 112.1(2) . .
C8 C7 C15 112.2(2) . .
C6 C7 C14 108.6(2) . .
C8 C7 C14 108.4(2) . .
C15 C7 C14 108.9(2) . .
C9 C8 C13 116.7(2) . .
C9 C8 C7 125.7(2) . .
C13 C8 C7 117.6(2) . .
C10 C9 C8 120.7(2) . .
C11 C10 C9 120.9(2) . .
C10 C11 C12 120.9(2) . .
C13 C12 C11 116.3(2) . .
C13 C12 P2 118.74(17) . .
C11 C12 P2 124.86(18) . .
C12 C13 O1 116.61(19) . .
C12 C13 C8 124.4(2) . .
O1 C13 C8 118.9(2) . .
C17 C16 C21 118.1(2) . .
C17 C16 P1 121.1(2) . .
C21 C16 P1 120.76(19) . .
C16 C17 C18 120.6(3) . .
C19 C18 C17 120.9(3) . .
C18 C19 C20 119.6(3) . .
C21 C20 C19 119.4(3) . .
C20 C21 C16 121.5(3) . .
C27 C22 C23 117.5(2) . .
C27 C22 P1 119.33(19) . .
C23 C22 P1 123.03(19) . .
C24 C23 C22 120.9(3) . .
C25 C24 C23 120.5(3) . .
C24 C25 C26 119.6(2) . .
C25 C26 C27 120.4(3) . .
C26 C27 C22 121.1(3) . .
C29 C28 C33 118.4(2) . .
C29 C28 P2 124.72(18) . .
C33 C28 P2 116.89(18) . .
C30 C29 C28 120.6(2) . .
C31 C30 C29 120.4(2) . .
C32 C31 C30 119.4(2) . .
C31 C32 C33 120.5(2) . .
C32 C33 C28 120.8(2) . .
C39 C34 C35 118.0(2) . .
C39 C34 P2 117.43(18) . .
C35 C34 P2 124.41(19) . .
C36 C35 C34 120.6(3) . .
C37 C36 C35 120.6(3) . .
C36 C37 C38 119.4(2) . .
C39 C38 C37 120.3(3) . .
C38 C39 C34 121.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.3867(6) 2
Pd1 P1 2.3868(6) .
Pd1 P2 2.4019(6) 2
Pd1 P2 2.4019(6) .
P1 C22 1.840(2) .
P1 C2 1.849(2) .
P1 C16 1.854(3) .
P2 C28 1.834(2) .
P2 C12 1.845(2) .
P2 C34 1.846(2) .
O1 C1 1.389(3) .
O1 C13 1.395(3) .
C1 C6 1.389(3) .
C1 C2 1.401(3) .
C2 C3 1.395(3) .
C3 C4 1.381(3) .
C4 C5 1.390(4) .
C5 C6 1.395(3) .
C6 C7 1.527(3) .
C7 C8 1.527(3) .
C7 C15 1.531(3) .
C7 C14 1.541(4) .
C8 C9 1.395(3) .
C8 C13 1.396(3) .
C9 C10 1.385(4) .
C10 C11 1.383(3) .
C11 C12 1.401(3) .
C12 C13 1.394(3) .
C16 C17 1.381(4) .
C16 C21 1.398(4) .
C17 C18 1.389(4) .
C18 C19 1.366(5) .
C19 C20 1.395(4) .
C20 C21 1.378(4) .
C22 C27 1.394(4) .
C22 C23 1.399(3) .
C23 C24 1.393(4) .
C24 C25 1.373(4) .
C25 C26 1.376(4) .
C26 C27 1.390(4) .
C28 C29 1.390(3) .
C28 C33 1.394(3) .
C29 C30 1.388(4) .
C30 C31 1.384(4) .
C31 C32 1.378(4) .
C32 C33 1.383(4) .
C34 C39 1.394(3) .
C34 C35 1.397(3) .
C35 C36 1.394(4) .
C36 C37 1.375(4) .
C37 C38 1.387(4) .
C38 C39 1.385(4) .
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
P1 Pd1 P1 C22 -71.54(9) 2
P2 Pd1 P1 C22 45.41(9) 2
P2 Pd1 P1 C22 169.27(9) .
P1 Pd1 P1 C2 47.59(9) 2
P2 Pd1 P1 C2 164.53(9) 2
P2 Pd1 P1 C2 -71.61(9) .
P1 Pd1 P1 C16 166.05(10) 2
P2 Pd1 P1 C16 -77.01(9) 2
P2 Pd1 P1 C16 46.85(9) .
P1 Pd1 P2 C28 -175.25(9) 2
P1 Pd1 P2 C28 -55.90(9) .
P2 Pd1 P2 C28 65.45(9) 2
P1 Pd1 P2 C12 -54.41(9) 2
P1 Pd1 P2 C12 64.94(9) .
P2 Pd1 P2 C12 -173.71(9) 2
P1 Pd1 P2 C34 66.07(9) 2
P1 Pd1 P2 C34 -174.58(9) .
P2 Pd1 P2 C34 -53.22(9) 2
C13 O1 C1 C6 38.1(3) .
C13 O1 C1 C2 -141.6(2) .
O1 C1 C2 C3 177.9(2) .
C6 C1 C2 C3 -1.7(3) .
O1 C1 C2 P1 0.6(3) .
C6 C1 C2 P1 -178.98(18) .
C22 P1 C2 C3 7.0(2) .
C16 P1 C2 C3 107.4(2) .
Pd1 P1 C2 C3 -119.2(2) .
C22 P1 C2 C1 -176.05(18) .
C16 P1 C2 C1 -75.66(19) .
Pd1 P1 C2 C1 57.74(19) .
C1 C2 C3 C4 -1.2(4) .
P1 C2 C3 C4 175.73(19) .
C2 C3 C4 C5 2.7(4) .
C3 C4 C5 C6 -1.3(4) .
O1 C1 C6 C5 -176.6(2) .
C2 C1 C6 C5 2.9(4) .
O1 C1 C6 C7 3.9(3) .
C2 C1 C6 C7 -176.6(2) .
C4 C5 C6 C1 -1.4(4) .
C4 C5 C6 C7 178.1(2) .
C1 C6 C7 C8 -40.2(3) .
C5 C6 C7 C8 140.3(2) .
C1 C6 C7 C15 -163.3(2) .
C5 C6 C7 C15 17.2(3) .
C1 C6 C7 C14 76.3(3) .
C5 C6 C7 C14 -103.2(3) .
C6 C7 C8 C9 -142.8(2) .
C15 C7 C8 C9 -19.7(4) .
C14 C7 C8 C9 100.6(3) .
C6 C7 C8 C13 38.8(3) .
C15 C7 C8 C13 161.8(2) .
C14 C7 C8 C13 -77.9(3) .
C13 C8 C9 C10 2.2(4) .
C7 C8 C9 C10 -176.3(2) .
C8 C9 C10 C11 -1.8(4) .
C9 C10 C11 C12 -0.1(4) .
C10 C11 C12 C13 1.4(4) .
C10 C11 C12 P2 -174.60(19) .
C28 P2 C12 C13 80.8(2) .
C34 P2 C12 C13 -176.58(19) .
Pd1 P2 C12 C13 -47.1(2) .
C28 P2 C12 C11 -103.2(2) .
C34 P2 C12 C11 -0.6(2) .
Pd1 P2 C12 C11 128.87(19) .
C11 C12 C13 O1 178.0(2) .
P2 C12 C13 O1 -5.7(3) .
C11 C12 C13 C8 -1.0(3) .
P2 C12 C13 C8 175.32(18) .
C1 O1 C13 C12 141.6(2) .
C1 O1 C13 C8 -39.4(3) .
C9 C8 C13 C12 -0.8(4) .
C7 C8 C13 C12 177.8(2) .
C9 C8 C13 O1 -179.8(2) .
C7 C8 C13 O1 -1.1(3) .
C22 P1 C16 C17 -116.9(2) .
C2 P1 C16 C17 139.9(2) .
Pd1 P1 C16 C17 12.6(2) .
C22 P1 C16 C21 59.6(2) .
C2 P1 C16 C21 -43.7(2) .
Pd1 P1 C16 C21 -170.93(17) .
C21 C16 C17 C18 -1.6(4) .
P1 C16 C17 C18 174.9(2) .
C16 C17 C18 C19 -0.9(4) .
C17 C18 C19 C20 2.6(4) .
C18 C19 C20 C21 -1.7(4) .
C19 C20 C21 C16 -0.9(4) .
C17 C16 C21 C20 2.5(4) .
P1 C16 C21 C20 -174.0(2) .
C2 P1 C22 C27 -63.7(2) .
C16 P1 C22 C27 -161.8(2) .
Pd1 P1 C22 C27 62.8(2) .
C2 P1 C22 C23 121.2(2) .
C16 P1 C22 C23 23.0(2) .
Pd1 P1 C22 C23 -112.4(2) .
C27 C22 C23 C24 1.2(4) .
P1 C22 C23 C24 176.4(2) .
C22 C23 C24 C25 -0.4(4) .
C23 C24 C25 C26 0.2(4) .
C24 C25 C26 C27 -0.7(4) .
C25 C26 C27 C22 1.5(4) .
C23 C22 C27 C26 -1.7(4) .
P1 C22 C27 C26 -177.1(2) .
C12 P2 C28 C29 -6.0(2) .
C34 P2 C28 C29 -108.5(2) .
Pd1 P2 C28 C29 123.36(19) .
C12 P2 C28 C33 175.49(19) .
C34 P2 C28 C33 73.0(2) .
Pd1 P2 C28 C33 -55.2(2) .
C33 C28 C29 C30 0.1(4) .
P2 C28 C29 C30 -178.4(2) .
C28 C29 C30 C31 -0.1(4) .
C29 C30 C31 C32 -0.7(4) .
C30 C31 C32 C33 1.5(4) .
C31 C32 C33 C28 -1.4(4) .
C29 C28 C33 C32 0.6(4) .
P2 C28 C33 C32 179.3(2) .
C28 P2 C34 C39 -179.72(19) .
C12 P2 C34 C39 76.4(2) .
Pd1 P2 C34 C39 -53.0(2) .
C28 P2 C34 C35 -4.8(2) .
C12 P2 C34 C35 -108.6(2) .
Pd1 P2 C34 C35 121.91(19) .
C39 C34 C35 C36 2.1(4) .
P2 C34 C35 C36 -172.86(19) .
C34 C35 C36 C37 -0.7(4) .
C35 C36 C37 C38 -1.0(4) .
C36 C37 C38 C39 1.3(4) .
C37 C38 C39 C34 0.2(4) .
C35 C34 C39 C38 -1.8(4) .
P2 C34 C39 C38 173.47(19) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168333057
