#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003495.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_7003495
loop_
_publ_author_name
'Durand, Jérôme'
'Zangrando, Ennio'
'Carfagna, Carla'
'Milani, Barbara'
_publ_section_title
;
 New atropisomeric N--N ligands for CO/vinyl arene copolymerization
 reaction
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2171
_journal_page_last               2182
_journal_paper_doi               10.1039/b716656g
_journal_year                    2008
_chemical_formula_moiety         'C28 H28 N4 O4 Pd 2+, 2(P F6 1-)'
_chemical_formula_sum            'C28 H28 F12 N4 O4 P2 Pd'
_chemical_formula_weight         880.88
_chemical_name_common
;bis(3,3-(butylenedioxy)-2,2-bipyridine)-palladium(ii)
bis(hexafluorophosphate)
;
_chemical_name_systematic
;
bis(3,3-(butylenedioxy)-2,2-bipyridine)-palladium(II)
bis(hexafluorophosphate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.430(3)
_cell_length_b                   13.511(3)
_cell_length_c                   18.203(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3301.5(13)
_computing_cell_refinement       'Mosflm (Acta Cryst. D50, 760, 1994)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Scala (Acta Cryst. D50, 760, 1994)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0918
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34816
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.9520
_exptl_absorpt_correction_T_min  0.4088
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1760
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0581
_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)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                3590
_reflns_number_total             6587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716656g.txt
_cod_data_source_block           5c
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd 0.14991(4) 0.13982(3) 0.60973(2) 0.05337(17) Uani 1 1 d . . .
N1 N 0.2109(4) 0.1102(3) 0.5118(3) 0.0528(12) Uani 1 1 d . . .
N2 N 0.1601(3) 0.2807(4) 0.5695(3) 0.0517(12) Uani 1 1 d . . .
N3 N 0.1345(4) 0.1591(4) 0.7200(3) 0.0591(13) Uani 1 1 d . . .
N4 N 0.0986(4) 0.0043(3) 0.6366(3) 0.0559(12) Uani 1 1 d . . .
O1 O 0.3353(3) 0.2712(3) 0.3867(2) 0.0606(11) Uani 1 1 d . . .
O2 O 0.1661(3) 0.3556(3) 0.3802(2) 0.0645(11) Uani 1 1 d . . .
O3 O 0.1433(3) -0.0313(3) 0.8588(2) 0.0680(12) Uani 1 1 d . . .
O4 O -0.0203(3) -0.0837(3) 0.7982(2) 0.0642(11) Uani 1 1 d . . .
C1 C 0.2541(5) 0.0243(5) 0.4963(3) 0.0628(16) Uani 1 1 d . . .
H1 H 0.2412 -0.0303 0.5256 0.075 Uiso 1 1 calc R . .
C2 C 0.3167(5) 0.0129(5) 0.4387(4) 0.0684(18) Uani 1 1 d . . .
H2 H 0.3419 -0.0491 0.4272 0.082 Uiso 1 1 calc R . .
C3 C 0.3415(5) 0.0946(5) 0.3986(4) 0.0672(17) Uani 1 1 d . . .
H3 H 0.3843 0.0886 0.3596 0.081 Uiso 1 1 calc R . .
C4 C 0.3028(5) 0.1856(5) 0.4162(3) 0.0549(15) Uani 1 1 d . . .
C5 C 0.2321(5) 0.1918(4) 0.4704(3) 0.0541(14) Uani 1 1 d . . .
C6 C 0.1838(4) 0.2824(4) 0.4975(3) 0.0544(15) Uani 1 1 d . . .
C7 C 0.1590(4) 0.3641(4) 0.4540(3) 0.0557(14) Uani 1 1 d . . .
C8 C 0.1245(5) 0.4502(5) 0.4873(4) 0.0637(16) Uani 1 1 d . . .
H8 H 0.1126 0.5074 0.4600 0.076 Uiso 1 1 calc R . .
C9 C 0.1086(5) 0.4482(5) 0.5620(4) 0.0677(18) Uani 1 1 d . . .
H9 H 0.0898 0.5055 0.5863 0.081 Uiso 1 1 calc R . .
C10 C 0.1208(5) 0.3610(5) 0.6000(4) 0.0603(15) Uani 1 1 d . . .
H10 H 0.1011 0.3578 0.6485 0.072 Uiso 1 1 calc R . .
C11 C 0.1734(5) 0.2356(5) 0.7583(4) 0.0693(18) Uani 1 1 d . . .
H11 H 0.1897 0.2933 0.7335 0.083 Uiso 1 1 calc R . .
C12 C 0.1896(6) 0.2311(6) 0.8322(4) 0.082(2) Uani 1 1 d . . .
H12 H 0.2088 0.2878 0.8579 0.098 Uiso 1 1 calc R . .
C13 C 0.1779(6) 0.1434(6) 0.8697(4) 0.077(2) Uani 1 1 d . . .
H13 H 0.1921 0.1394 0.9199 0.093 Uiso 1 1 calc R . .
C14 C 0.1444(5) 0.0611(5) 0.8302(3) 0.0598(16) Uani 1 1 d . . .
C15 C 0.1172(4) 0.0720(4) 0.7563(3) 0.0555(15) Uani 1 1 d . . .
C16 C 0.0754(4) -0.0070(4) 0.7081(3) 0.0545(14) Uani 1 1 d . . .
C17 C 0.0149(5) -0.0851(5) 0.7297(4) 0.0631(16) Uani 1 1 d . . .
C18 C -0.0129(5) -0.1566(5) 0.6774(4) 0.0686(18) Uani 1 1 d . . .
H18 H -0.0499 -0.2115 0.6909 0.082 Uiso 1 1 calc R . .
C19 C 0.0147(5) -0.1450(5) 0.6067(4) 0.0712(18) Uani 1 1 d . . .
H19 H -0.0014 -0.1933 0.5720 0.085 Uiso 1 1 calc R . .
C20 C 0.0666(5) -0.0617(4) 0.5861(3) 0.0627(16) Uani 1 1 d . . .
H20 H 0.0794 -0.0513 0.5368 0.075 Uiso 1 1 calc R . .
C21 C 0.3583(6) 0.2698(5) 0.3087(4) 0.0752(19) Uani 1 1 d . . .
H21A H 0.3124 0.2264 0.2821 0.090 Uiso 1 1 calc R . .
H21B H 0.4255 0.2454 0.3024 0.090 Uiso 1 1 calc R . .
C22 C 0.3491(6) 0.3733(5) 0.2798(4) 0.080(2) Uani 1 1 d . . .
H22A H 0.3803 0.3760 0.2325 0.096 Uiso 1 1 calc R . .
H22B H 0.3862 0.4169 0.3129 0.096 Uiso 1 1 calc R . .
C23 C 0.2451(6) 0.4128(6) 0.2706(4) 0.082(2) Uani 1 1 d . . .
H23A H 0.2048 0.3625 0.2459 0.099 Uiso 1 1 calc R . .
H23B H 0.2471 0.4695 0.2381 0.099 Uiso 1 1 calc R . .
C24 C 0.1923(6) 0.4437(5) 0.3392(4) 0.076(2) Uani 1 1 d . . .
H24A H 0.2355 0.4859 0.3692 0.091 Uiso 1 1 calc R . .
H24B H 0.1326 0.4808 0.3258 0.091 Uiso 1 1 calc R . .
C25 C 0.1092(6) -0.0414(6) 0.9336(4) 0.081(2) Uani 1 1 d . . .
H25A H 0.0558 0.0053 0.9418 0.097 Uiso 1 1 calc R . .
H25B H 0.1635 -0.0267 0.9682 0.097 Uiso 1 1 calc R . .
C26 C 0.0730(6) -0.1443(6) 0.9456(4) 0.087(2) Uani 1 1 d . . .
H26A H 0.0735 -0.1571 0.9980 0.105 Uiso 1 1 calc R . .
H26B H 0.1194 -0.1900 0.9239 0.105 Uiso 1 1 calc R . .
C27 C -0.0309(6) -0.1657(6) 0.9139(4) 0.087(2) Uani 1 1 d . . .
H27A H -0.0555 -0.2253 0.9369 0.104 Uiso 1 1 calc R . .
H27B H -0.0744 -0.1118 0.9273 0.104 Uiso 1 1 calc R . .
C28 C -0.0382(6) -0.1789(5) 0.8321(4) 0.079(2) Uani 1 1 d . . .
H28A H 0.0108 -0.2267 0.8165 0.095 Uiso 1 1 calc R . .
H28B H -0.1039 -0.2031 0.8175 0.095 Uiso 1 1 calc R . .
P1 P 0.33608(14) 0.24253(14) 0.06597(10) 0.0678(5) Uani 1 1 d . . .
F1 F 0.2813(3) 0.2927(3) -0.0025(2) 0.0871(13) Uani 1 1 d . . .
F2 F 0.2586(3) 0.2907(3) 0.1188(2) 0.0949(13) Uani 1 1 d . . .
F3 F 0.4060(4) 0.3379(3) 0.0754(2) 0.0975(14) Uani 1 1 d . . .
F4 F 0.4147(3) 0.1944(3) 0.0130(2) 0.0960(13) Uani 1 1 d . . .
F5 F 0.3913(4) 0.1905(4) 0.1338(3) 0.1095(16) Uani 1 1 d . . .
F6 F 0.2663(3) 0.1473(3) 0.0555(3) 0.0897(12) Uani 1 1 d . . .
P2 P 0.08104(14) 0.53183(15) 0.79604(12) 0.0748(5) Uani 1 1 d . . .
F7 F 0.0697(7) 0.5869(6) 0.7217(4) 0.186(3) Uani 1 1 d . . .
F8 F 0.1810(4) 0.4843(4) 0.7730(5) 0.177(3) Uani 1 1 d . . .
F9 F -0.0205(3) 0.5770(4) 0.8201(3) 0.1176(18) Uani 1 1 d . . .
F10 F 0.0902(6) 0.4747(5) 0.8698(3) 0.170(3) Uani 1 1 d . . .
F11 F 0.0234(4) 0.4400(3) 0.7631(3) 0.1139(16) Uani 1 1 d . . .
F12 F 0.1390(4) 0.6242(4) 0.8279(4) 0.137(2) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
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'
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 Pd N1 100.57(19) . . ?
N4 Pd N3 80.4(2) . . ?
N1 Pd N3 161.3(2) . . ?
N4 Pd N2 163.03(19) . . ?
N1 Pd N2 80.57(19) . . ?
N3 Pd N2 104.04(19) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 Pd 123.4(4) . . ?
C5 N1 Pd 114.9(4) . . ?
C10 N2 C6 119.6(5) . . ?
C10 N2 Pd 125.2(4) . . ?
C6 N2 Pd 112.4(4) . . ?
C11 N3 C15 118.6(5) . . ?
C11 N3 Pd 124.0(5) . . ?
C15 N3 Pd 112.8(4) . . ?
C20 N4 C16 120.3(5) . . ?
C20 N4 Pd 122.7(4) . . ?
C16 N4 Pd 115.1(4) . . ?
C4 O1 C21 117.0(5) . . ?
C7 O2 C24 117.7(5) . . ?
C14 O3 C25 117.0(5) . . ?
C17 O4 C28 116.6(5) . . ?
N1 C1 C2 122.8(6) . . ?
C3 C2 C1 118.8(6) . . ?
C2 C3 C4 119.7(6) . . ?
O1 C4 C3 122.8(6) . . ?
O1 C4 C5 117.7(5) . . ?
C3 C4 C5 119.3(6) . . ?
N1 C5 C4 119.9(5) . . ?
N1 C5 C6 112.5(5) . . ?
C4 C5 C6 127.0(6) . . ?
N2 C6 C7 120.2(5) . . ?
N2 C6 C5 115.2(5) . . ?
C7 C6 C5 124.6(6) . . ?
O2 C7 C6 118.2(5) . . ?
O2 C7 C8 122.4(6) . . ?
C6 C7 C8 119.4(6) . . ?
C9 C8 C7 118.2(6) . . ?
C10 C9 C8 119.5(6) . . ?
N2 C10 C9 122.0(6) . . ?
N3 C11 C12 121.8(7) . . ?
C11 C12 C13 120.8(7) . . ?
C12 C13 C14 118.1(6) . . ?
O3 C14 C15 117.7(5) . . ?
O3 C14 C13 123.1(6) . . ?
C15 C14 C13 119.1(6) . . ?
N3 C15 C14 120.9(5) . . ?
N3 C15 C16 113.6(5) . . ?
C14 C15 C16 125.4(6) . . ?
N4 C16 C17 120.5(6) . . ?
N4 C16 C15 113.2(5) . . ?
C17 C16 C15 126.3(6) . . ?
O4 C17 C16 118.2(6) . . ?
O4 C17 C18 123.1(6) . . ?
C16 C17 C18 118.5(6) . . ?
C19 C18 C17 119.3(6) . . ?
C18 C19 C20 120.4(6) . . ?
N4 C20 C19 120.6(6) . . ?
O1 C21 C22 108.1(6) . . ?
C21 C22 C23 116.0(6) . . ?
C22 C23 C24 117.7(6) . . ?
O2 C24 C23 108.9(6) . . ?
O3 C25 C26 109.7(6) . . ?
C25 C26 C27 114.9(6) . . ?
C28 C27 C26 115.6(7) . . ?
O4 C28 C27 108.1(6) . . ?
F2 P1 F1 90.2(3) . . ?
F2 P1 F5 90.6(3) . . ?
F1 P1 F5 179.0(3) . . ?
F2 P1 F4 179.6(3) . . ?
F1 P1 F4 89.9(2) . . ?
F5 P1 F4 89.3(3) . . ?
F2 P1 F6 90.6(3) . . ?
F1 P1 F6 89.6(2) . . ?
F5 P1 F6 89.7(3) . . ?
F4 P1 F6 89.7(3) . . ?
F2 P1 F3 89.9(3) . . ?
F1 P1 F3 89.8(2) . . ?
F5 P1 F3 90.8(3) . . ?
F4 P1 F3 89.8(3) . . ?
F6 P1 F3 179.3(3) . . ?
F7 P2 F10 178.5(4) . . ?
F7 P2 F8 91.5(5) . . ?
F10 P2 F8 88.9(4) . . ?
F7 P2 F9 89.6(4) . . ?
F10 P2 F9 90.0(4) . . ?
F8 P2 F9 178.5(4) . . ?
F7 P2 F11 90.6(4) . . ?
F10 P2 F11 87.9(4) . . ?
F8 P2 F11 89.4(3) . . ?
F9 P2 F11 89.5(3) . . ?
F7 P2 F12 88.6(4) . . ?
F10 P2 F12 92.8(4) . . ?
F8 P2 F12 90.3(3) . . ?
F9 P2 F12 90.8(3) . . ?
F11 P2 F12 179.2(4) . . ?
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
Pd N4 2.022(5) . ?
Pd N1 2.023(5) . ?
Pd N3 2.041(5) . ?
Pd N2 2.046(5) . ?
N1 C1 1.331(7) . ?
N1 C5 1.371(7) . ?
N2 C10 1.334(7) . ?
N2 C6 1.359(7) . ?
N3 C11 1.343(8) . ?
N3 C15 1.373(8) . ?
N4 C20 1.343(7) . ?
N4 C16 1.356(7) . ?
O1 C4 1.354(7) . ?
O1 C21 1.462(7) . ?
O2 C7 1.355(7) . ?
O2 C24 1.455(7) . ?
O3 C14 1.352(7) . ?
O3 C25 1.456(8) . ?
O4 C17 1.347(7) . ?
O4 C28 1.450(8) . ?
C1 C2 1.371(9) . ?
C2 C3 1.370(9) . ?
C3 C4 1.377(9) . ?
C4 C5 1.392(8) . ?
C5 C6 1.477(8) . ?
C6 C7 1.393(8) . ?
C7 C8 1.397(8) . ?
C8 C9 1.382(9) . ?
C9 C10 1.374(8) . ?
C11 C12 1.358(9) . ?
C12 C13 1.378(10) . ?
C13 C14 1.391(9) . ?
C14 C15 1.391(8) . ?
C15 C16 1.482(8) . ?
C16 C17 1.396(8) . ?
C17 C18 1.398(9) . ?
C18 C19 1.359(9) . ?
C19 C20 1.380(9) . ?
C21 C22 1.498(9) . ?
C22 C23 1.499(10) . ?
C23 C24 1.512(10) . ?
C25 C26 1.491(10) . ?
C26 C27 1.521(10) . ?
C27 C28 1.501(10) . ?
P1 F2 1.578(4) . ?
P1 F1 1.581(4) . ?
P1 F5 1.586(4) . ?
P1 F4 1.590(5) . ?
P1 F6 1.600(4) . ?
P1 F3 1.601(4) . ?
P2 F7 1.547(7) . ?
P2 F10 1.551(6) . ?
P2 F8 1.557(6) . ?
P2 F9 1.568(5) . ?
P2 F11 1.572(5) . ?
P2 F12 1.573(5) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Pd N1 C1 -33.4(5) . . . . ?
N3 Pd N1 C1 57.8(9) . . . . ?
N2 Pd N1 C1 163.8(5) . . . . ?
N4 Pd N1 C5 165.3(4) . . . . ?
N3 Pd N1 C5 -103.5(7) . . . . ?
N2 Pd N1 C5 2.5(4) . . . . ?
N4 Pd N2 C10 76.1(8) . . . . ?
N1 Pd N2 C10 171.4(5) . . . . ?
N3 Pd N2 C10 -27.1(5) . . . . ?
N4 Pd N2 C6 -84.9(8) . . . . ?
N1 Pd N2 C6 10.5(4) . . . . ?
N3 Pd N2 C6 172.0(4) . . . . ?
N4 Pd N3 C11 166.6(6) . . . . ?
N1 Pd N3 C11 72.1(8) . . . . ?
N2 Pd N3 C11 -30.2(6) . . . . ?
N4 Pd N3 C15 11.1(4) . . . . ?
N1 Pd N3 C15 -83.4(7) . . . . ?
N2 Pd N3 C15 174.4(4) . . . . ?
N1 Pd N4 C20 -31.7(5) . . . . ?
N3 Pd N4 C20 167.3(5) . . . . ?
N2 Pd N4 C20 60.7(9) . . . . ?
N1 Pd N4 C16 164.0(4) . . . . ?
N3 Pd N4 C16 3.0(4) . . . . ?
N2 Pd N4 C16 -103.6(7) . . . . ?
C5 N1 C1 C2 -2.2(9) . . . . ?
Pd N1 C1 C2 -162.8(5) . . . . ?
N1 C1 C2 C3 4.7(10) . . . . ?
C1 C2 C3 C4 -0.5(10) . . . . ?
C21 O1 C4 C3 39.6(8) . . . . ?
C21 O1 C4 C5 -145.0(6) . . . . ?
C2 C3 C4 O1 169.7(6) . . . . ?
C2 C3 C4 C5 -5.7(9) . . . . ?
C1 N1 C5 C4 -4.2(8) . . . . ?
Pd N1 C5 C4 157.9(4) . . . . ?
C1 N1 C5 C6 -176.2(5) . . . . ?
Pd N1 C5 C6 -14.0(6) . . . . ?
O1 C4 C5 N1 -167.4(5) . . . . ?
C3 C4 C5 N1 8.1(8) . . . . ?
O1 C4 C5 C6 3.3(9) . . . . ?
C3 C4 C5 C6 178.8(6) . . . . ?
C10 N2 C6 C7 -5.8(8) . . . . ?
Pd N2 C6 C7 156.3(4) . . . . ?
C10 N2 C6 C5 176.6(5) . . . . ?
Pd N2 C6 C5 -21.2(6) . . . . ?
N1 C5 C6 N2 23.6(7) . . . . ?
C4 C5 C6 N2 -147.7(6) . . . . ?
N1 C5 C6 C7 -153.9(6) . . . . ?
C4 C5 C6 C7 34.9(9) . . . . ?
C24 O2 C7 C6 -148.3(6) . . . . ?
C24 O2 C7 C8 34.0(8) . . . . ?
N2 C6 C7 O2 -167.4(5) . . . . ?
C5 C6 C7 O2 9.8(9) . . . . ?
N2 C6 C7 C8 10.3(9) . . . . ?
C5 C6 C7 C8 -172.4(6) . . . . ?
O2 C7 C8 C9 172.5(6) . . . . ?
C6 C7 C8 C9 -5.2(9) . . . . ?
C7 C8 C9 C10 -4.1(10) . . . . ?
C6 N2 C10 C9 -3.9(9) . . . . ?
Pd N2 C10 C9 -163.6(5) . . . . ?
C8 C9 C10 N2 8.9(10) . . . . ?
C15 N3 C11 C12 -4.5(10) . . . . ?
Pd N3 C11 C12 -158.6(6) . . . . ?
N3 C11 C12 C13 7.9(12) . . . . ?
C11 C12 C13 C14 -3.1(12) . . . . ?
C25 O3 C14 C15 -142.1(6) . . . . ?
C25 O3 C14 C13 42.6(9) . . . . ?
C12 C13 C14 O3 170.6(6) . . . . ?
C12 C13 C14 C15 -4.6(10) . . . . ?
C11 N3 C15 C14 -3.5(9) . . . . ?
Pd N3 C15 C14 153.4(5) . . . . ?
C11 N3 C15 C16 -179.3(6) . . . . ?
Pd N3 C15 C16 -22.4(6) . . . . ?
O3 C14 C15 N3 -167.4(5) . . . . ?
C13 C14 C15 N3 8.1(9) . . . . ?
O3 C14 C15 C16 7.8(9) . . . . ?
C13 C14 C15 C16 -176.7(6) . . . . ?
C20 N4 C16 C17 -2.5(9) . . . . ?
Pd N4 C16 C17 162.3(5) . . . . ?
C20 N4 C16 C15 179.7(5) . . . . ?
Pd N4 C16 C15 -15.6(6) . . . . ?
N3 C15 C16 N4 25.2(7) . . . . ?
C14 C15 C16 N4 -150.3(6) . . . . ?
N3 C15 C16 C17 -152.5(6) . . . . ?
C14 C15 C16 C17 32.0(10) . . . . ?
C28 O4 C17 C16 -150.2(6) . . . . ?
C28 O4 C17 C18 35.2(9) . . . . ?
N4 C16 C17 O4 -168.5(5) . . . . ?
C15 C16 C17 O4 9.0(9) . . . . ?
N4 C16 C17 C18 6.3(9) . . . . ?
C15 C16 C17 C18 -176.2(6) . . . . ?
O4 C17 C18 C19 170.7(6) . . . . ?
C16 C17 C18 C19 -3.9(10) . . . . ?
C17 C18 C19 C20 -2.3(11) . . . . ?
C16 N4 C20 C19 -3.9(9) . . . . ?
Pd N4 C20 C19 -167.4(5) . . . . ?
C18 C19 C20 N4 6.3(11) . . . . ?
C4 O1 C21 C22 155.7(6) . . . . ?
O1 C21 C22 C23 -72.6(8) . . . . ?
C21 C22 C23 C24 75.5(9) . . . . ?
C7 O2 C24 C23 152.1(6) . . . . ?
C22 C23 C24 O2 -71.9(8) . . . . ?
C14 O3 C25 C26 156.8(6) . . . . ?
O3 C25 C26 C27 -78.6(8) . . . . ?
C25 C26 C27 C28 75.6(9) . . . . ?
C17 O4 C28 C27 154.5(6) . . . . ?
C26 C27 C28 O4 -69.3(8) . . . . ?
