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#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303897.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_4303897
loop_
_publ_author_name
'Jing Zhang'
'Roberto Pattacini'
'Pierre Braunstein'
_publ_contact_author_address
;Laboratoire de Chimie de Coordination
CNRS-Université de Strasbourg
Institut Le Bel - 4 rue Blaise Pascal
67070 Strasbourg Cedex - France
;
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_fax         +33(0)368851322
_publ_contact_author_name        'Dr. Pierre Braunstein'
_publ_contact_author_phone       +33(0)368851308
_publ_section_title
;
Tridentate Assembling Ligands Based on Oxazoline and Phosphorus Donors in
Dinuclear Pd(I)-Pd(I) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11954
_journal_page_last               11962
_journal_paper_doi               10.1021/ic9018579
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C28 H34 N4 O4 P2 Pd2, 2(B F4)'
_chemical_formula_sum            'C28 H34 B2 F8 N4 O4 P2 Pd2'
_chemical_formula_weight         938.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.672(4)
_cell_length_b                   11.911(3)
_cell_length_c                   17.193(4)
_cell_measurement_reflns_used    8787
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     3379.1(14)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'ATOMS V6 (Dowty, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0736
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16689
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.23
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1864
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0380
_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)+(0.0169P)²+5.3375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                5766
_reflns_number_total             7350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9018579_si_001.cif
_cod_data_source_block           Compound1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4303897
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.307985(17) 0.23693(2) 0.602553(19) 0.02215(9) Uani 1 1 d . . .
Pd2 Pd 0.160340(17) 0.17826(2) 0.563971(18) 0.02039(9) Uani 1 1 d . . .
N1 N 0.43339(19) 0.2471(3) 0.6189(2) 0.0277(8) Uani 1 1 d . . .
N4 N 0.29213(19) 0.3963(3) 0.64816(19) 0.0240(7) Uani 1 1 d . . .
N3 N 0.02774(18) 0.1878(3) 0.5088(2) 0.0248(7) Uani 1 1 d . . .
N2 N 0.17896(19) 0.0433(3) 0.6486(2) 0.0274(8) Uani 1 1 d . . .
P1 P 0.32155(6) 0.05763(9) 0.58295(7) 0.0266(2) Uani 1 1 d . . .
P2 P 0.15457(6) 0.32725(8) 0.48747(6) 0.0204(2) Uani 1 1 d . . .
B1 B 0.0143(4) 0.3737(5) 0.6839(4) 0.0496(15) Uani 1 1 d . . .
B2 B 0.5444(3) 0.1750(4) 0.8566(4) 0.0396(13) Uani 1 1 d . . .
F1 F 0.0006(2) 0.4537(4) 0.7344(3) 0.1023(15) Uani 1 1 d . . .
F2 F 0.0042(2) 0.2682(3) 0.7101(2) 0.0709(10) Uani 1 1 d . . .
F3 F -0.0394(3) 0.3893(3) 0.6056(2) 0.130(2) Uani 1 1 d . . .
F4 F 0.0921(2) 0.3857(3) 0.6869(2) 0.0828(11) Uani 1 1 d . . .
F5 F 0.5076(2) 0.2582(4) 0.8807(3) 0.132(2) Uani 1 1 d . . .
F6 F 0.5909(3) 0.2273(4) 0.8191(3) 0.1191(17) Uani 1 1 d . . .
F7 F 0.49040(16) 0.1052(2) 0.79857(17) 0.0489(7) Uani 1 1 d . . .
F8 F 0.5918(3) 0.1160(3) 0.9211(2) 0.1112(17) Uani 1 1 d . . .
O1 O 0.54402(16) 0.1645(2) 0.61040(19) 0.0366(7) Uani 1 1 d . . .
O4 O 0.23729(18) 0.5580(2) 0.66803(19) 0.0417(8) Uani 1 1 d . . .
O3 O -0.08052(16) 0.2807(2) 0.42222(19) 0.0352(7) Uani 1 1 d . . .
O2 O 0.23345(18) -0.0934(2) 0.74134(19) 0.0411(8) Uani 1 1 d . . .
C4 C 0.4930(3) 0.3392(4) 0.6342(3) 0.0372(11) Uani 1 1 d . . .
H4A H 0.5103 0.3659 0.6924 0.045 Uiso 1 1 calc . . .
H4B H 0.4705 0.4031 0.5961 0.045 Uiso 1 1 calc . . .
C3 C 0.5633(3) 0.2844(4) 0.6166(3) 0.0388(11) Uani 1 1 d . . .
H3A H 0.5668 0.3128 0.5638 0.047 Uiso 1 1 calc . . .
H3B H 0.6154 0.2991 0.6624 0.047 Uiso 1 1 calc . . .
C2 C 0.4678(2) 0.1572(4) 0.6088(3) 0.0308(10) Uani 1 1 d . . .
C1 C 0.4298(2) 0.0440(4) 0.5938(3) 0.0384(11) Uani 1 1 d . . .
H1A H 0.4584 -0.0063 0.6410 0.046 Uiso 1 1 calc . . .
H1B H 0.4336 0.0112 0.5425 0.046 Uiso 1 1 calc . . .
C22 C 0.3521(2) 0.4433(4) 0.7260(3) 0.0339(10) Uani 1 1 d . . .
H22A H 0.4021 0.4676 0.7172 0.041 Uiso 1 1 calc . . .
H22B H 0.3665 0.3877 0.7718 0.041 Uiso 1 1 calc . . .
C21 C 0.3076(3) 0.5428(5) 0.7445(3) 0.0529(14) Uani 1 1 d . . .
H21A H 0.2905 0.5266 0.7923 0.063 Uiso 1 1 calc . . .
H21B H 0.3423 0.6107 0.7572 0.063 Uiso 1 1 calc . . .
C20 C 0.2342(2) 0.4663(3) 0.6220(2) 0.0258(9) Uani 1 1 d . . .
C19 C 0.1616(2) 0.4585(3) 0.5445(2) 0.0269(9) Uani 1 1 d . . .
H19A H 0.1625 0.5218 0.5075 0.032 Uiso 1 1 calc . . .
H19B H 0.1125 0.4667 0.5590 0.032 Uiso 1 1 calc . . .
C9 C 0.2702(2) -0.0311(3) 0.4937(2) 0.0256(9) Uani 1 1 d . . .
C14 C 0.2023(2) 0.0072(3) 0.4297(3) 0.0308(10) Uani 1 1 d . . .
H14 H 0.1824 0.0806 0.4323 0.037 Uiso 1 1 calc . . .
C13 C 0.1631(3) -0.0610(4) 0.3619(3) 0.0435(12) Uani 1 1 d . . .
H13 H 0.1167 -0.0342 0.3179 0.052 Uiso 1 1 calc . . .
C12 C 0.1918(3) -0.1680(4) 0.3587(3) 0.0492(13) Uani 1 1 d . . .
H12 H 0.1653 -0.2148 0.3122 0.059 Uiso 1 1 calc . . .
C11 C 0.2594(3) -0.2073(4) 0.4231(3) 0.0444(12) Uani 1 1 d . . .
H11 H 0.2784 -0.2814 0.4210 0.053 Uiso 1 1 calc . . .
C10 C 0.2989(3) -0.1391(4) 0.4901(3) 0.0361(10) Uani 1 1 d . . .
H10 H 0.3457 -0.1657 0.5338 0.043 Uiso 1 1 calc . . .
C5 C 0.3193(2) -0.0244(3) 0.6720(3) 0.0320(10) Uani 1 1 d . . .
H5A H 0.3320 -0.1036 0.6642 0.038 Uiso 1 1 calc . . .
H5B H 0.3622 0.0037 0.7231 0.038 Uiso 1 1 calc . . .
C6 C 0.2401(3) -0.0201(3) 0.6845(3) 0.0301(9) Uani 1 1 d . . .
C7 C 0.1556(3) -0.0711(4) 0.7502(3) 0.0463(13) Uani 1 1 d . . .
H7A H 0.1635 -0.0416 0.8065 0.056 Uiso 1 1 calc . . .
H7B H 0.1223 -0.1402 0.7408 0.056 Uiso 1 1 calc . . .
C8 C 0.1156(3) 0.0165(4) 0.6835(3) 0.0336(10) Uani 1 1 d . . .
H8A H 0.0665 -0.0144 0.6401 0.040 Uiso 1 1 calc . . .
H8B H 0.1003 0.0840 0.7081 0.040 Uiso 1 1 calc . . .
C23 C 0.2161(2) 0.3432(3) 0.4231(2) 0.0244(9) Uani 1 1 d . . .
C28 C 0.1977(3) 0.2775(3) 0.3515(3) 0.0314(10) Uani 1 1 d . . .
H28 H 0.1493 0.2343 0.3330 0.038 Uiso 1 1 calc . . .
C27 C 0.2497(3) 0.2750(4) 0.3073(3) 0.0414(12) Uani 1 1 d . . .
H27 H 0.2366 0.2308 0.2582 0.050 Uiso 1 1 calc . . .
C26 C 0.3199(3) 0.3361(5) 0.3344(3) 0.0483(13) Uani 1 1 d . . .
H26 H 0.3568 0.3313 0.3056 0.058 Uiso 1 1 calc . . .
C25 C 0.3375(3) 0.4046(4) 0.4034(3) 0.0418(12) Uani 1 1 d . . .
H25 H 0.3851 0.4494 0.4203 0.050 Uiso 1 1 calc . . .
C24 C 0.2858(2) 0.4085(4) 0.4480(3) 0.0308(10) Uani 1 1 d . . .
H24 H 0.2982 0.4556 0.4955 0.037 Uiso 1 1 calc . . .
C15 C 0.0487(2) 0.3301(3) 0.4153(3) 0.0281(9) Uani 1 1 d . . .
H15A H 0.0285 0.4083 0.4067 0.034 Uiso 1 1 calc . . .
H15B H 0.0448 0.2986 0.3606 0.034 Uiso 1 1 calc . . .
C16 C -0.0005(2) 0.2618(3) 0.4521(2) 0.0248(9) Uani 1 1 d . . .
C17 C -0.1143(3) 0.2111(4) 0.4720(3) 0.0393(11) Uani 1 1 d . . .
H17A H -0.1580 0.1620 0.4359 0.047 Uiso 1 1 calc . . .
H17B H -0.1364 0.2583 0.5064 0.047 Uiso 1 1 calc . . .
C18 C -0.0421(2) 0.1416(3) 0.5271(3) 0.0323(10) Uani 1 1 d . . .
H18A H -0.0341 0.1508 0.5867 0.039 Uiso 1 1 calc . . .
H18B H -0.0500 0.0609 0.5125 0.039 Uiso 1 1 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
N4 Pd1 N1 99.77(12) . . ?
N4 Pd1 P1 166.26(9) . . ?
N1 Pd1 P1 84.83(9) . . ?
N4 Pd1 Pd2 94.79(8) . . ?
N1 Pd1 Pd2 165.31(9) . . ?
P1 Pd1 Pd2 81.42(3) . . ?
N4 Pd1 P2 72.94(9) . . ?
N1 Pd1 P2 137.22(9) . . ?
P1 Pd1 P2 112.35(4) . . ?
Pd2 Pd1 P2 46.47(2) . . ?
N2 Pd2 P2 172.92(9) . . ?
N2 Pd2 N3 102.48(12) . . ?
P2 Pd2 N3 83.42(9) . . ?
N2 Pd2 Pd1 97.86(9) . . ?
P2 Pd2 Pd1 75.95(3) . . ?
N3 Pd2 Pd1 159.04(8) . . ?
C2 N1 C4 107.6(3) . . ?
C2 N1 Pd1 117.3(3) . . ?
C4 N1 Pd1 134.9(3) . . ?
C20 N4 C22 107.2(3) . . ?
C20 N4 Pd1 131.0(3) . . ?
C22 N4 Pd1 121.7(2) . . ?
C16 N3 C18 106.9(3) . . ?
C16 N3 Pd2 115.5(3) . . ?
C18 N3 Pd2 136.9(3) . . ?
C6 N2 C8 107.9(3) . . ?
C6 N2 Pd2 132.6(3) . . ?
C8 N2 Pd2 119.2(3) . . ?
C9 P1 C5 104.03(19) . . ?
C9 P1 C1 102.66(19) . . ?
C5 P1 C1 101.5(2) . . ?
C9 P1 Pd1 130.46(13) . . ?
C5 P1 Pd1 110.84(14) . . ?
C1 P1 Pd1 103.58(14) . . ?
C23 P2 C19 107.25(18) . . ?
C23 P2 C15 105.82(18) . . ?
C19 P2 C15 101.78(18) . . ?
C23 P2 Pd2 122.76(13) . . ?
C19 P2 Pd2 113.09(13) . . ?
C15 P2 Pd2 103.77(13) . . ?
C23 P2 Pd1 80.73(13) . . ?
C19 P2 Pd1 94.77(13) . . ?
C15 P2 Pd1 159.22(13) . . ?
Pd2 P2 Pd1 57.57(3) . . ?
F3 B1 F4 111.2(6) . . ?
F3 B1 F2 109.0(5) . . ?
F4 B1 F2 109.4(5) . . ?
F3 B1 F1 108.4(5) . . ?
F4 B1 F1 108.0(5) . . ?
F2 B1 F1 110.9(5) . . ?
F8 B2 F5 111.6(5) . . ?
F8 B2 F6 109.3(5) . . ?
F5 B2 F6 104.6(5) . . ?
F8 B2 F7 110.5(4) . . ?
F5 B2 F7 112.6(4) . . ?
F6 B2 F7 108.0(5) . . ?
C2 O1 C3 105.8(3) . . ?
C20 O4 C21 105.8(3) . . ?
C16 O3 C17 106.0(3) . . ?
C6 O2 C7 106.7(3) . . ?
N1 C4 C3 103.1(3) . . ?
N1 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
N1 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
O1 C3 C4 104.3(3) . . ?
O1 C3 H3A 110.9 . . ?
C4 C3 H3A 110.9 . . ?
O1 C3 H3B 110.9 . . ?
C4 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
N1 C2 O1 117.9(4) . . ?
N1 C2 C1 125.2(4) . . ?
O1 C2 C1 116.9(4) . . ?
C2 C1 P1 108.9(3) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N4 C22 C21 103.1(3) . . ?
N4 C22 H22A 111.2 . . ?
C21 C22 H22A 111.2 . . ?
N4 C22 H22B 111.2 . . ?
C21 C22 H22B 111.2 . . ?
H22A C22 H22B 109.1 . . ?
O4 C21 C22 104.2(3) . . ?
O4 C21 H21A 110.9 . . ?
C22 C21 H21A 110.9 . . ?
O4 C21 H21B 110.9 . . ?
C22 C21 H21B 110.9 . . ?
H21A C21 H21B 108.9 . . ?
N4 C20 O4 118.0(4) . . ?
N4 C20 C19 127.2(4) . . ?
O4 C20 C19 114.9(3) . . ?
C20 C19 P2 114.0(3) . . ?
C20 C19 H19A 108.8 . . ?
P2 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
P2 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C14 C9 C10 119.7(4) . . ?
C14 C9 P1 120.6(3) . . ?
C10 C9 P1 119.7(3) . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C6 C5 P1 113.9(3) . . ?
C6 C5 H5A 108.8 . . ?
P1 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
P1 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
N2 C6 O2 117.0(4) . . ?
N2 C6 C5 128.6(4) . . ?
O2 C6 C5 114.4(4) . . ?
O2 C7 C8 104.3(3) . . ?
O2 C7 H7A 110.9 . . ?
C8 C7 H7A 110.9 . . ?
O2 C7 H7B 110.9 . . ?
C8 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
N2 C8 C7 103.8(3) . . ?
N2 C8 H8A 111.0 . . ?
C7 C8 H8A 111.0 . . ?
N2 C8 H8B 111.0 . . ?
C7 C8 H8B 111.0 . . ?
H8A C8 H8B 109.0 . . ?
C24 C23 C28 119.1(4) . . ?
C24 C23 P2 121.9(3) . . ?
C28 C23 P2 118.6(3) . . ?
C27 C28 C23 120.4(4) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C25 C24 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C16 C15 P2 108.1(3) . . ?
C16 C15 H15A 110.1 . . ?
P2 C15 H15A 110.1 . . ?
C16 C15 H15B 110.1 . . ?
P2 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
N3 C16 O3 118.6(4) . . ?
N3 C16 C15 125.1(3) . . ?
O3 C16 C15 116.3(3) . . ?
O3 C17 C18 104.1(3) . . ?
O3 C17 H17A 110.9 . . ?
C18 C17 H17A 110.9 . . ?
O3 C17 H17B 110.9 . . ?
C18 C17 H17B 110.9 . . ?
H17A C17 H17B 109.0 . . ?
N3 C18 C17 103.9(3) . . ?
N3 C18 H18A 111.0 . . ?
C17 C18 H18A 111.0 . . ?
N3 C18 H18B 111.0 . . ?
C17 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
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 N4 2.111(3) . ?
Pd1 N1 2.135(3) . ?
Pd1 P1 2.1885(12) . ?
Pd1 Pd2 2.5489(7) . ?
Pd1 P2 2.9294(11) . ?
Pd2 N2 2.114(3) . ?
Pd2 P2 2.1894(11) . ?
Pd2 N3 2.194(3) . ?
N1 C2 1.274(5) . ?
N1 C4 1.478(5) . ?
N4 C20 1.270(5) . ?
N4 C22 1.487(5) . ?
N3 C16 1.276(5) . ?
N3 C18 1.484(5) . ?
N2 C6 1.281(5) . ?
N2 C8 1.483(5) . ?
P1 C9 1.816(4) . ?
P1 C5 1.830(4) . ?
P1 C1 1.861(4) . ?
P2 C23 1.817(4) . ?
P2 C19 1.826(4) . ?
P2 C15 1.838(4) . ?
B1 F3 1.353(7) . ?
B1 F4 1.365(7) . ?
B1 F2 1.368(7) . ?
B1 F1 1.368(6) . ?
B2 F8 1.326(6) . ?
B2 F5 1.330(6) . ?
B2 F6 1.364(7) . ?
B2 F7 1.384(6) . ?
O1 C2 1.339(5) . ?
O1 C3 1.463(5) . ?
O4 C20 1.339(5) . ?
O4 C21 1.461(6) . ?
O3 C16 1.340(5) . ?
O3 C17 1.464(5) . ?
O2 C6 1.346(5) . ?
O2 C7 1.462(6) . ?
C4 C3 1.526(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.487(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C22 C21 1.518(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C20 C19 1.485(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C9 C14 1.383(5) . ?
C9 C10 1.393(6) . ?
C14 C13 1.386(6) . ?
C14 H14 0.9500 . ?
C13 C12 1.380(7) . ?
C13 H13 0.9500 . ?
C12 C11 1.387(7) . ?
C12 H12 0.9500 . ?
C11 C10 1.378(6) . ?
C11 H11 0.9500 . ?
C10 H10 0.9500 . ?
C5 C6 1.491(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C7 C8 1.524(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 C24 1.389(5) . ?
C23 C28 1.395(6) . ?
C28 C27 1.387(6) . ?
C28 H28 0.9500 . ?
C27 C26 1.368(7) . ?
C27 H27 0.9500 . ?
C26 C25 1.380(7) . ?
C26 H26 0.9500 . ?
C25 C24 1.388(6) . ?
C25 H25 0.9500 . ?
C24 H24 0.9500 . ?
C15 C16 1.488(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.531(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168336838
