#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004404.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_7004404
loop_
_publ_author_name
'Chitanda, Jackson M.'
'Prokopchuk, Demyan E.'
'Quail, J. Wilson'
'Foley, Stephen R.'
_publ_section_title
;
 Synthesis of palladacycles employing iminoisoindolines as monoanionic
 bidentate ligands
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              6023
_journal_page_last               6029
_journal_paper_doi               10.1039/b806544f
_journal_year                    2008
_chemical_formula_moiety         'C56 H60 N4 O4 Pd2, C3 H6 O'
_chemical_formula_sum            'C59 H66 N4 O5 Pd2'
_chemical_formula_weight         1123.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 106.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7107(2)
_cell_length_b                   19.1758(3)
_cell_length_c                   21.3745(3)
_cell_measurement_reflns_used    12603
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5377.44(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1066
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77135
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Shelxtl 6.10 (Bruker-AXS, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.00130(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         12313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0426
_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)+(0.0363P)²+6.1477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                9169
_reflns_number_total             12313
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b806544f.txt
_cod_data_source_block           1226
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004404
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 0.083228(19) 0.306371(12) 0.111811(12) 0.02220(7) Uani 1 1 d . . .
Pd2 Pd 0.037827(19) 0.430524(12) 0.192956(11) 0.02292(8) Uani 1 1 d . . .
O1 O 0.19809(18) 0.37177(11) 0.10443(11) 0.0277(5) Uani 1 1 d . . .
O2 O 0.18166(18) 0.45305(12) 0.17638(11) 0.0289(5) Uani 1 1 d . . .
C61 C 0.2257(2) 0.42545(16) 0.13930(15) 0.0237(7) Uani 1 1 d . . .
C62 C 0.3246(3) 0.4580(2) 0.13607(19) 0.0387(9) Uani 1 1 d . . .
H62A H 0.3200 0.5088 0.1388 0.058 Uiso 1 1 calc R . .
H62B H 0.3372 0.4452 0.0947 0.058 Uiso 1 1 calc R . .
H62C H 0.3807 0.4409 0.1726 0.058 Uiso 1 1 calc R . .
O3 O -0.02161(18) 0.37355(12) 0.04489(11) 0.0285(5) Uani 1 1 d . . .
O4 O -0.02801(19) 0.47154(12) 0.10163(11) 0.0303(5) Uani 1 1 d . . .
C63 C -0.0510(3) 0.43412(17) 0.04987(15) 0.0254(7) Uani 1 1 d . . .
C64 C -0.1237(3) 0.4667(2) -0.00929(17) 0.0352(8) Uani 1 1 d . . .
H64A H -0.1029 0.4549 -0.0482 0.053 Uiso 1 1 calc R . .
H64B H -0.1230 0.5174 -0.0039 0.053 Uiso 1 1 calc R . .
H64C H -0.1927 0.4490 -0.0144 0.053 Uiso 1 1 calc R . .
N1 N 0.0727(2) 0.18351(14) 0.21508(13) 0.0266(6) Uani 1 1 d . . .
N2 N -0.0255(2) 0.24076(13) 0.12099(13) 0.0243(6) Uani 1 1 d . . .
C1 C -0.0188(3) 0.20122(16) 0.17143(16) 0.0244(7) Uani 1 1 d . . .
C2 C -0.0998(3) 0.16898(17) 0.19463(18) 0.0312(8) Uani 1 1 d . . .
C3 C -0.2055(3) 0.1685(2) 0.1691(2) 0.0429(10) Uani 1 1 d . . .
H3 H -0.2383 0.1908 0.1288 0.051 Uiso 1 1 calc R . .
C4 C -0.2612(3) 0.1344(2) 0.2045(3) 0.0573(13) Uani 1 1 d . . .
H4 H -0.3335 0.1335 0.1880 0.069 Uiso 1 1 calc R . .
C5 C -0.2147(3) 0.1016(2) 0.2632(2) 0.0530(12) Uani 1 1 d . . .
H5 H -0.2552 0.0785 0.2861 0.064 Uiso 1 1 calc R . .
C6 C -0.1099(3) 0.10198(19) 0.2888(2) 0.0432(10) Uani 1 1 d . . .
H6 H -0.0776 0.0801 0.3295 0.052 Uiso 1 1 calc R . .
C7 C -0.0533(3) 0.13540(17) 0.25343(18) 0.0327(8) Uani 1 1 d . . .
C8 C 0.0596(3) 0.13987(18) 0.26843(17) 0.0314(8) Uani 1 1 d . . .
H8A H 0.0905 0.1620 0.3115 0.038 Uiso 1 1 calc R . .
H8B H 0.0901 0.0932 0.2680 0.038 Uiso 1 1 calc R . .
C9 C 0.1692(2) 0.19034(17) 0.20409(15) 0.0253(7) Uani 1 1 d . . .
C10 C 0.1855(2) 0.23893(17) 0.15932(15) 0.0246(7) Uani 1 1 d . . .
C11 C 0.2813(3) 0.23906(18) 0.14802(17) 0.0294(7) Uani 1 1 d . . .
H11 H 0.2925 0.2706 0.1165 0.035 Uiso 1 1 calc R . .
C12 C 0.3606(3) 0.19523(19) 0.18072(18) 0.0333(8) Uani 1 1 d . . .
C13 C 0.3426(3) 0.1496(2) 0.22652(17) 0.0355(8) Uani 1 1 d . . .
H13 H 0.3960 0.1200 0.2503 0.043 Uiso 1 1 calc R . .
C14 C 0.2493(3) 0.14632(19) 0.23834(17) 0.0339(8) Uani 1 1 d . . .
H14 H 0.2388 0.1143 0.2697 0.041 Uiso 1 1 calc R . .
C15 C -0.1224(2) 0.24664(16) 0.07139(16) 0.0244(7) Uani 1 1 d . . .
C16 C -0.1902(3) 0.29945(17) 0.07427(17) 0.0302(8) Uani 1 1 d . . .
H16 H -0.1750 0.3310 0.1101 0.036 Uiso 1 1 calc R . .
C17 C -0.2808(3) 0.30565(18) 0.02410(18) 0.0353(8) Uani 1 1 d . . .
H17 H -0.3274 0.3415 0.0263 0.042 Uiso 1 1 calc R . .
C18 C -0.3049(3) 0.26077(19) -0.02925(17) 0.0317(8) Uani 1 1 d . . .
C19 C -0.2357(3) 0.20834(19) -0.03041(17) 0.0329(8) Uani 1 1 d . . .
H19 H -0.2510 0.1765 -0.0660 0.039 Uiso 1 1 calc R . .
C20 C -0.1455(3) 0.20120(17) 0.01857(17) 0.0280(7) Uani 1 1 d . . .
H20 H -0.0990 0.1652 0.0162 0.034 Uiso 1 1 calc R . .
C21 C 0.4640(3) 0.1983(2) 0.1683(2) 0.0440(10) Uani 1 1 d . . .
H21 H 0.5052 0.1584 0.1923 0.053 Uiso 1 1 calc R . .
C22 C 0.4553(4) 0.1891(4) 0.0964(2) 0.083(2) Uani 1 1 d . . .
H22A H 0.4142 0.1477 0.0795 0.124 Uiso 1 1 calc R . .
H22B H 0.5235 0.1835 0.0911 0.124 Uiso 1 1 calc R . .
H22C H 0.4225 0.2303 0.0720 0.124 Uiso 1 1 calc R . .
C23 C 0.5211(4) 0.2650(3) 0.1951(4) 0.087(2) Uani 1 1 d . . .
H23A H 0.4831 0.3053 0.1722 0.131 Uiso 1 1 calc R . .
H23B H 0.5889 0.2639 0.1885 0.131 Uiso 1 1 calc R . .
H23C H 0.5281 0.2688 0.2419 0.131 Uiso 1 1 calc R . .
C24 C -0.4010(3) 0.2712(2) -0.0856(2) 0.0434(10) Uani 1 1 d . . .
H24 H -0.4050 0.2322 -0.1173 0.052 Uiso 1 1 calc R . .
C25 C -0.4970(3) 0.2691(3) -0.0642(2) 0.0601(13) Uani 1 1 d . . .
H25A H -0.4942 0.3059 -0.0319 0.090 Uiso 1 1 calc R . .
H25B H -0.5025 0.2235 -0.0446 0.090 Uiso 1 1 calc R . .
H25C H -0.5565 0.2765 -0.1022 0.090 Uiso 1 1 calc R . .
C26 C -0.3956(5) 0.3394(3) -0.1212(3) 0.092(2) Uani 1 1 d . . .
H26A H -0.4584 0.3455 -0.1571 0.138 Uiso 1 1 calc R . .
H26B H -0.3371 0.3381 -0.1388 0.138 Uiso 1 1 calc R . .
H26C H -0.3877 0.3785 -0.0905 0.138 Uiso 1 1 calc R . .
N31 N -0.0459(2) 0.34280(15) 0.29937(13) 0.0302(6) Uani 1 1 d . . .
N32 N 0.1021(2) 0.39077(14) 0.28229(13) 0.0261(6) Uani 1 1 d . . .
C31 C 0.0571(3) 0.34981(17) 0.31426(15) 0.0269(7) Uani 1 1 d . . .
C32 C 0.1029(3) 0.30184(18) 0.36947(16) 0.0310(8) Uani 1 1 d . . .
C33 C 0.2041(3) 0.2847(2) 0.40245(18) 0.0407(9) Uani 1 1 d . . .
H33 H 0.2592 0.3085 0.3933 0.049 Uiso 1 1 calc R . .
C34 C 0.2216(4) 0.2320(2) 0.44876(19) 0.0483(11) Uani 1 1 d . . .
H34 H 0.2897 0.2189 0.4709 0.058 Uiso 1 1 calc R . .
C35 C 0.1420(4) 0.1981(2) 0.46356(18) 0.0474(11) Uani 1 1 d . . .
H35 H 0.1563 0.1626 0.4960 0.057 Uiso 1 1 calc R . .
C36 C 0.0424(4) 0.2150(2) 0.43200(19) 0.0459(10) Uani 1 1 d . . .
H36 H -0.0124 0.1915 0.4418 0.055 Uiso 1 1 calc R . .
C37 C 0.0245(3) 0.26759(19) 0.38519(17) 0.0358(8) Uani 1 1 d . . .
C38 C -0.0755(3) 0.29441(19) 0.34402(18) 0.0356(8) Uani 1 1 d . . .
H38A H -0.1187 0.2562 0.3197 0.043 Uiso 1 1 calc R . .
H38B H -0.1127 0.3190 0.3709 0.043 Uiso 1 1 calc R . .
C39 C -0.1206(3) 0.38377(18) 0.25485(16) 0.0303(8) Uani 1 1 d . . .
C40 C -0.0967(3) 0.42651(17) 0.20810(15) 0.0260(7) Uani 1 1 d . . .
C41 C -0.1762(3) 0.46714(17) 0.16884(16) 0.0275(7) Uani 1 1 d . . .
H41 H -0.1610 0.4977 0.1380 0.033 Uiso 1 1 calc R . .
C42 C -0.2756(3) 0.46539(19) 0.17231(17) 0.0330(8) Uani 1 1 d . . .
C43 C -0.2963(3) 0.4212(2) 0.2187(2) 0.0456(10) Uani 1 1 d . . .
H43 H -0.3636 0.4187 0.2223 0.055 Uiso 1 1 calc R . .
C44 C -0.2208(3) 0.3812(2) 0.2591(2) 0.0427(10) Uani 1 1 d . . .
H44 H -0.2367 0.3514 0.2904 0.051 Uiso 1 1 calc R . .
C45 C 0.2108(3) 0.40158(18) 0.30782(16) 0.0298(8) Uani 1 1 d . . .
C46 C 0.2779(3) 0.3599(2) 0.28735(18) 0.0360(8) Uani 1 1 d . . .
H46 H 0.2526 0.3233 0.2570 0.043 Uiso 1 1 calc R . .
C47 C 0.3812(3) 0.3711(2) 0.31067(19) 0.0443(10) Uani 1 1 d . . .
H47 H 0.4261 0.3418 0.2960 0.053 Uiso 1 1 calc R . .
C48 C 0.4211(3) 0.4232(2) 0.3545(2) 0.0488(11) Uani 1 1 d . . .
C49 C 0.3541(4) 0.4649(2) 0.3747(2) 0.0554(12) Uani 1 1 d . . .
H49 H 0.3804 0.5015 0.4048 0.067 Uiso 1 1 calc R . .
C50 C 0.2475(3) 0.4546(2) 0.35184(19) 0.0433(10) Uani 1 1 d . . .
H50 H 0.2023 0.4836 0.3665 0.052 Uiso 1 1 calc R . .
C51 C -0.3626(3) 0.5077(2) 0.12736(19) 0.0399(9) Uani 1 1 d . . .
H51 H -0.3969 0.5334 0.1558 0.048 Uiso 1 1 calc R . .
C52 C -0.3285(3) 0.5614(2) 0.0860(2) 0.0524(11) Uani 1 1 d . . .
H52A H -0.2788 0.5929 0.1145 0.079 Uiso 1 1 calc R . .
H52B H -0.3876 0.5882 0.0606 0.079 Uiso 1 1 calc R . .
H52C H -0.2970 0.5376 0.0561 0.079 Uiso 1 1 calc R . .
C53 C -0.4414(3) 0.4588(2) 0.0840(2) 0.0542(11) Uani 1 1 d . . .
H53A H -0.5026 0.4853 0.0614 0.081 Uiso 1 1 calc R . .
H53B H -0.4594 0.4225 0.1110 0.081 Uiso 1 1 calc R . .
H53C H -0.4130 0.4370 0.0516 0.081 Uiso 1 1 calc R . .
C54 C 0.5363(4) 0.4362(3) 0.3767(3) 0.0700(15) Uani 1 1 d . . .
H54 H 0.5680 0.3928 0.3654 0.084 Uiso 1 1 calc R . .
C55 C 0.5638(5) 0.4931(3) 0.3372(3) 0.090(2) Uani 1 1 d . . .
H55A H 0.5382 0.5377 0.3484 0.135 Uiso 1 1 calc R . .
H55B H 0.5332 0.4834 0.2906 0.135 Uiso 1 1 calc R . .
H55C H 0.6381 0.4954 0.3468 0.135 Uiso 1 1 calc R . .
C56 C 0.5793(4) 0.4447(3) 0.4485(3) 0.0782(17) Uani 1 1 d . . .
H56A H 0.6539 0.4455 0.4600 0.117 Uiso 1 1 calc R . .
H56B H 0.5576 0.4057 0.4708 0.117 Uiso 1 1 calc R . .
H56C H 0.5549 0.4886 0.4621 0.117 Uiso 1 1 calc R . .
O71 O 0.1222(4) -0.0487(2) 0.0545(2) 0.1048(16) Uani 1 1 d . . .
C71 C 0.1493(5) 0.0720(3) 0.0458(3) 0.0837(18) Uani 1 1 d . . .
H71A H 0.1900 0.0572 0.0173 0.126 Uiso 1 1 calc R . .
H71B H 0.1925 0.0981 0.0830 0.126 Uiso 1 1 calc R . .
H71C H 0.0931 0.1017 0.0212 0.126 Uiso 1 1 calc R . .
C72 C 0.1074(4) 0.0097(3) 0.0700(3) 0.0629(14) Uani 1 1 d . . .
C73 C 0.0450(5) 0.0223(3) 0.1159(3) 0.0825(18) Uani 1 1 d . . .
H73A H 0.0152 -0.0218 0.1246 0.124 Uiso 1 1 calc R . .
H73B H -0.0097 0.0555 0.0961 0.124 Uiso 1 1 calc R . .
H73C H 0.0885 0.0416 0.1571 0.124 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'
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'
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
C10 Pd1 N2 88.62(12) . . ?
C10 Pd1 O1 89.63(11) . . ?
N2 Pd1 O1 178.21(10) . . ?
C10 Pd1 O3 169.79(11) . . ?
N2 Pd1 O3 93.95(10) . . ?
O1 Pd1 O3 87.84(9) . . ?
C10 Pd1 Pd2 116.40(9) . . ?
N2 Pd1 Pd2 98.67(8) . . ?
O1 Pd1 Pd2 81.82(6) . . ?
O3 Pd1 Pd2 73.01(6) . . ?
C40 Pd2 N32 90.11(12) . . ?
C40 Pd2 O4 89.83(12) . . ?
N32 Pd2 O4 179.81(11) . . ?
C40 Pd2 O2 170.63(11) . . ?
N32 Pd2 O2 93.62(10) . . ?
O4 Pd2 O2 86.41(9) . . ?
C40 Pd2 Pd1 114.27(9) . . ?
N32 Pd2 Pd1 97.83(8) . . ?
O4 Pd2 Pd1 82.37(6) . . ?
O2 Pd2 Pd1 73.74(6) . . ?
C61 O1 Pd1 123.9(2) . . ?
C61 O2 Pd2 131.2(2) . . ?
O2 C61 O1 127.2(3) . . ?
O2 C61 C62 117.5(3) . . ?
O1 C61 C62 115.4(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C63 O3 Pd1 132.6(2) . . ?
C63 O4 Pd2 122.5(2) . . ?
O3 C63 O4 126.4(3) . . ?
O3 C63 C64 118.0(3) . . ?
O4 C63 C64 115.6(3) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C1 N1 C9 125.4(3) . . ?
C1 N1 C8 112.1(3) . . ?
C9 N1 C8 120.9(3) . . ?
C1 N2 C15 118.9(3) . . ?
C1 N2 Pd1 124.9(2) . . ?
C15 N2 Pd1 115.6(2) . . ?
N2 C1 N1 122.7(3) . . ?
N2 C1 C2 130.1(3) . . ?
N1 C1 C2 107.2(3) . . ?
C7 C2 C3 120.1(3) . . ?
C7 C2 C1 107.8(3) . . ?
C3 C2 C1 132.0(3) . . ?
C4 C3 C2 117.8(4) . . ?
C4 C3 H3 121.1 . . ?
C2 C3 H3 121.1 . . ?
C5 C4 C3 121.8(4) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 117.9(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C6 C7 C2 121.7(4) . . ?
C6 C7 C8 128.3(3) . . ?
C2 C7 C8 110.0(3) . . ?
N1 C8 C7 102.7(3) . . ?
N1 C8 H8A 111.2 . . ?
C7 C8 H8A 111.2 . . ?
N1 C8 H8B 111.2 . . ?
C7 C8 H8B 111.2 . . ?
H8A C8 H8B 109.1 . . ?
C10 C9 C14 119.9(3) . . ?
C10 C9 N1 121.2(3) . . ?
C14 C9 N1 118.9(3) . . ?
C9 C10 C11 117.6(3) . . ?
C9 C10 Pd1 124.1(2) . . ?
C11 C10 Pd1 118.3(2) . . ?
C12 C11 C10 123.2(3) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 C21 121.0(3) . . ?
C11 C12 C21 121.5(3) . . ?
C14 C13 C12 121.7(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.8(3) . . ?
C20 C15 N2 119.5(3) . . ?
C16 C15 N2 120.6(3) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C18 121.8(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 117.5(3) . . ?
C19 C18 C24 121.4(3) . . ?
C17 C18 C24 120.9(3) . . ?
C20 C19 C18 121.8(3) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C15 119.9(3) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C12 C21 C22 111.8(4) . . ?
C12 C21 C23 111.8(4) . . ?
C22 C21 C23 111.0(5) . . ?
C12 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
C23 C21 H21 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C18 112.8(3) . . ?
C25 C24 C26 110.2(4) . . ?
C18 C24 C26 110.6(3) . . ?
C25 C24 H24 107.7 . . ?
C18 C24 H24 107.7 . . ?
C26 C24 H24 107.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C31 N31 C39 127.0(3) . . ?
C31 N31 C38 112.0(3) . . ?
C39 N31 C38 120.2(3) . . ?
C31 N32 C45 118.7(3) . . ?
C31 N32 Pd2 125.6(2) . . ?
C45 N32 Pd2 115.1(2) . . ?
N32 C31 N31 123.5(3) . . ?
N32 C31 C32 129.3(3) . . ?
N31 C31 C32 107.2(3) . . ?
C37 C32 C33 119.5(3) . . ?
C37 C32 C31 108.0(3) . . ?
C33 C32 C31 132.4(3) . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C35 C34 C33 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 117.8(4) . . ?
C35 C36 H36 121.1 . . ?
C37 C36 H36 121.1 . . ?
C32 C37 C36 122.2(4) . . ?
C32 C37 C38 109.9(3) . . ?
C36 C37 C38 127.9(4) . . ?
N31 C38 C37 102.7(3) . . ?
N31 C38 H38A 111.2 . . ?
C37 C38 H38A 111.2 . . ?
N31 C38 H38B 111.2 . . ?
C37 C38 H38B 111.2 . . ?
H38A C38 H38B 109.1 . . ?
C40 C39 C44 120.1(3) . . ?
C40 C39 N31 122.0(3) . . ?
C44 C39 N31 117.9(3) . . ?
C39 C40 C41 116.7(3) . . ?
C39 C40 Pd2 124.4(3) . . ?
C41 C40 Pd2 118.9(2) . . ?
C42 C41 C40 124.0(3) . . ?
C42 C41 H41 118.0 . . ?
C40 C41 H41 118.0 . . ?
C41 C42 C43 117.3(3) . . ?
C41 C42 C51 123.6(3) . . ?
C43 C42 C51 119.1(3) . . ?
C44 C43 C42 121.0(4) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C43 C44 C39 120.8(4) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C50 C45 C46 119.9(4) . . ?
C50 C45 N32 119.7(3) . . ?
C46 C45 N32 120.4(3) . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C48 C47 C46 121.8(4) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 117.9(4) . . ?
C47 C48 C54 120.1(4) . . ?
C49 C48 C54 121.9(4) . . ?
C48 C49 C50 121.8(4) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C45 C50 C49 118.3(4) . . ?
C45 C50 H50 120.8 . . ?
C49 C50 H50 120.8 . . ?
C52 C51 C53 110.3(3) . . ?
C52 C51 C42 114.2(3) . . ?
C53 C51 C42 110.0(3) . . ?
C52 C51 H51 107.4 . . ?
C53 C51 H51 107.4 . . ?
C42 C51 H51 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C56 C54 C55 114.4(5) . . ?
C56 C54 C48 113.8(5) . . ?
C55 C54 C48 110.5(4) . . ?
C56 C54 H54 105.8 . . ?
C55 C54 H54 105.8 . . ?
C48 C54 H54 105.8 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O71 C72 C71 122.7(6) . . ?
O71 C72 C73 120.5(6) . . ?
C71 C72 C73 116.8(5) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
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 C10 1.960(3) . ?
Pd1 N2 2.004(3) . ?
Pd1 O1 2.055(2) . ?
Pd1 O3 2.139(2) . ?
Pd1 Pd2 3.1130(3) . ?
Pd2 C40 1.965(3) . ?
Pd2 N32 2.006(3) . ?
Pd2 O4 2.054(2) . ?
Pd2 O2 2.146(2) . ?
O1 C61 1.263(4) . ?
O2 C61 1.245(4) . ?
C61 C62 1.512(5) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
O3 C63 1.244(4) . ?
O4 C63 1.279(4) . ?
C63 C64 1.500(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
N1 C1 1.371(4) . ?
N1 C9 1.415(4) . ?
N1 C8 1.467(4) . ?
N2 C1 1.299(4) . ?
N2 C15 1.444(4) . ?
C1 C2 1.477(5) . ?
C2 C7 1.391(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.489(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.399(4) . ?
C9 C14 1.410(5) . ?
C10 C11 1.402(5) . ?
C11 C12 1.392(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(5) . ?
C12 C21 1.516(5) . ?
C13 C14 1.375(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.388(4) . ?
C15 C16 1.388(5) . ?
C16 C17 1.390(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(5) . ?
C18 C24 1.518(5) . ?
C19 C20 1.376(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.518(6) . ?
C21 C23 1.524(7) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.515(6) . ?
C24 C26 1.527(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N31 C31 1.360(4) . ?
N31 C39 1.416(4) . ?
N31 C38 1.471(4) . ?
N32 C31 1.307(4) . ?
N32 C45 1.446(4) . ?
C31 C32 1.484(4) . ?
C32 C37 1.381(5) . ?
C32 C33 1.401(5) . ?
C33 C34 1.385(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.374(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.490(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.402(5) . ?
C39 C44 1.405(5) . ?
C40 C41 1.403(5) . ?
C41 C42 1.387(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(5) . ?
C42 C51 1.529(5) . ?
C43 C44 1.374(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.378(5) . ?
C45 C46 1.383(5) . ?
C46 C47 1.374(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.370(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.379(7) . ?
C48 C54 1.532(6) . ?
C49 C50 1.414(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.517(6) . ?
C51 C53 1.525(6) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C56 1.485(7) . ?
C54 C55 1.492(8) . ?
C54 H54 1.0000 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O71 C72 1.202(6) . ?
C71 C72 1.482(8) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.497(8) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 Pd1 Pd2 C40 -109.36(15) . . . . ?
N2 Pd1 Pd2 C40 -16.59(13) . . . . ?
O1 Pd1 Pd2 C40 165.15(12) . . . . ?
O3 Pd1 Pd2 C40 74.92(12) . . . . ?
C10 Pd1 Pd2 N32 -15.68(13) . . . . ?
N2 Pd1 Pd2 N32 77.09(11) . . . . ?
O1 Pd1 Pd2 N32 -101.17(10) . . . . ?
O3 Pd1 Pd2 N32 168.60(10) . . . . ?
C10 Pd1 Pd2 O4 164.29(13) . . . . ?
N2 Pd1 Pd2 O4 -102.94(10) . . . . ?
O1 Pd1 Pd2 O4 78.81(10) . . . . ?
O3 Pd1 Pd2 O4 -11.43(10) . . . . ?
C10 Pd1 Pd2 O2 75.83(12) . . . . ?
N2 Pd1 Pd2 O2 168.60(10) . . . . ?
O1 Pd1 Pd2 O2 -9.66(9) . . . . ?
O3 Pd1 Pd2 O2 -99.89(9) . . . . ?
C10 Pd1 O1 C61 -103.2(3) . . . . ?
O3 Pd1 O1 C61 86.7(2) . . . . ?
Pd2 Pd1 O1 C61 13.6(2) . . . . ?
N32 Pd2 O2 C61 108.8(3) . . . . ?
O4 Pd2 O2 C61 -71.3(3) . . . . ?
Pd1 Pd2 O2 C61 11.7(3) . . . . ?
Pd2 O2 C61 O1 -5.9(5) . . . . ?
Pd2 O2 C61 C62 175.7(2) . . . . ?
Pd1 O1 C61 O2 -10.5(5) . . . . ?
Pd1 O1 C61 C62 168.0(2) . . . . ?
C10 Pd1 O3 C63 -144.8(6) . . . . ?
N2 Pd1 O3 C63 110.9(3) . . . . ?
O1 Pd1 O3 C63 -69.1(3) . . . . ?
Pd2 Pd1 O3 C63 13.0(3) . . . . ?
C40 Pd2 O4 C63 -97.8(3) . . . . ?
O2 Pd2 O4 C63 90.8(3) . . . . ?
Pd1 Pd2 O4 C63 16.7(2) . . . . ?
Pd1 O3 C63 O4 -4.9(5) . . . . ?
Pd1 O3 C63 C64 177.5(2) . . . . ?
Pd2 O4 C63 O3 -14.2(5) . . . . ?
Pd2 O4 C63 C64 163.5(2) . . . . ?
C10 Pd1 N2 C1 35.4(3) . . . . ?
O3 Pd1 N2 C1 -154.5(3) . . . . ?
Pd2 Pd1 N2 C1 -81.1(3) . . . . ?
C10 Pd1 N2 C15 -153.9(2) . . . . ?
O3 Pd1 N2 C15 16.2(2) . . . . ?
Pd2 Pd1 N2 C15 89.6(2) . . . . ?
C15 N2 C1 N1 169.0(3) . . . . ?
Pd1 N2 C1 N1 -20.6(4) . . . . ?
C15 N2 C1 C2 -12.7(5) . . . . ?
Pd1 N2 C1 C2 157.8(3) . . . . ?
C9 N1 C1 N2 -16.1(5) . . . . ?
C8 N1 C1 N2 178.6(3) . . . . ?
C9 N1 C1 C2 165.2(3) . . . . ?
C8 N1 C1 C2 0.0(4) . . . . ?
N2 C1 C2 C7 -175.9(3) . . . . ?
N1 C1 C2 C7 2.6(4) . . . . ?
N2 C1 C2 C3 2.9(7) . . . . ?
N1 C1 C2 C3 -178.6(4) . . . . ?
C7 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C4 -178.1(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.3(7) . . . . ?
C4 C5 C6 C7 -0.9(6) . . . . ?
C5 C6 C7 C2 1.4(6) . . . . ?
C5 C6 C7 C8 -176.4(4) . . . . ?
C3 C2 C7 C6 -1.3(6) . . . . ?
C1 C2 C7 C6 177.7(3) . . . . ?
C3 C2 C7 C8 176.9(3) . . . . ?
C1 C2 C7 C8 -4.1(4) . . . . ?
C1 N1 C8 C7 -2.3(4) . . . . ?
C9 N1 C8 C7 -168.4(3) . . . . ?
C6 C7 C8 N1 -178.0(4) . . . . ?
C2 C7 C8 N1 4.0(4) . . . . ?
C1 N1 C9 C10 24.7(5) . . . . ?
C8 N1 C9 C10 -171.2(3) . . . . ?
C1 N1 C9 C14 -154.2(3) . . . . ?
C8 N1 C9 C14 9.8(5) . . . . ?
C14 C9 C10 C11 3.2(5) . . . . ?
N1 C9 C10 C11 -175.7(3) . . . . ?
C14 C9 C10 Pd1 -176.8(3) . . . . ?
N1 C9 C10 Pd1 4.3(4) . . . . ?
N2 Pd1 C10 C9 -26.1(3) . . . . ?
O1 Pd1 C10 C9 153.5(3) . . . . ?
O3 Pd1 C10 C9 -130.9(6) . . . . ?
Pd2 Pd1 C10 C9 72.8(3) . . . . ?
N2 Pd1 C10 C11 153.9(3) . . . . ?
O1 Pd1 C10 C11 -26.5(3) . . . . ?
O3 Pd1 C10 C11 49.1(8) . . . . ?
Pd2 Pd1 C10 C11 -107.1(2) . . . . ?
C9 C10 C11 C12 -2.3(5) . . . . ?
Pd1 C10 C11 C12 177.6(3) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C21 -178.4(3) . . . . ?
C11 C12 C13 C14 1.5(6) . . . . ?
C21 C12 C13 C14 180.0(4) . . . . ?
C12 C13 C14 C9 -0.6(6) . . . . ?
C10 C9 C14 C13 -1.9(5) . . . . ?
N1 C9 C14 C13 177.1(3) . . . . ?
C1 N2 C15 C20 -91.1(4) . . . . ?
Pd1 N2 C15 C20 97.5(3) . . . . ?
C1 N2 C15 C16 92.2(4) . . . . ?
Pd1 N2 C15 C16 -79.1(3) . . . . ?
C20 C15 C16 C17 0.4(5) . . . . ?
N2 C15 C16 C17 177.0(3) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C16 C17 C18 C24 -176.2(4) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C24 C18 C19 C20 176.0(4) . . . . ?
C18 C19 C20 C15 0.9(5) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
N2 C15 C20 C19 -177.1(3) . . . . ?
C13 C12 C21 C22 126.5(4) . . . . ?
C11 C12 C21 C22 -55.1(5) . . . . ?
C13 C12 C21 C23 -108.4(5) . . . . ?
C11 C12 C21 C23 70.0(5) . . . . ?
C19 C18 C24 C25 124.3(4) . . . . ?
C17 C18 C24 C25 -58.7(5) . . . . ?
C19 C18 C24 C26 -111.8(5) . . . . ?
C17 C18 C24 C26 65.2(5) . . . . ?
C40 Pd2 N32 C31 27.9(3) . . . . ?
O2 Pd2 N32 C31 -160.7(3) . . . . ?
Pd1 Pd2 N32 C31 -86.7(3) . . . . ?
C40 Pd2 N32 C45 -161.2(2) . . . . ?
O2 Pd2 N32 C45 10.3(2) . . . . ?
Pd1 Pd2 N32 C45 84.3(2) . . . . ?
C45 N32 C31 N31 171.5(3) . . . . ?
Pd2 N32 C31 N31 -17.8(5) . . . . ?
C45 N32 C31 C32 -10.8(5) . . . . ?
Pd2 N32 C31 C32 159.9(3) . . . . ?
C39 N31 C31 N32 -9.4(5) . . . . ?
C38 N31 C31 N32 -178.9(3) . . . . ?
C39 N31 C31 C32 172.5(3) . . . . ?
C38 N31 C31 C32 3.0(4) . . . . ?
N32 C31 C32 C37 -177.7(3) . . . . ?
N31 C31 C32 C37 0.3(4) . . . . ?
N32 C31 C32 C33 -1.7(6) . . . . ?
N31 C31 C32 C33 176.3(4) . . . . ?
C37 C32 C33 C34 1.8(5) . . . . ?
C31 C32 C33 C34 -173.8(4) . . . . ?
C32 C33 C34 C35 -1.5(6) . . . . ?
C33 C34 C35 C36 0.8(7) . . . . ?
C34 C35 C36 C37 -0.5(6) . . . . ?
C33 C32 C37 C36 -1.5(6) . . . . ?
C31 C32 C37 C36 175.1(3) . . . . ?
C33 C32 C37 C38 -180.0(3) . . . . ?
C31 C32 C37 C38 -3.4(4) . . . . ?
C35 C36 C37 C32 0.8(6) . . . . ?
C35 C36 C37 C38 179.0(4) . . . . ?
C31 N31 C38 C37 -4.8(4) . . . . ?
C39 N31 C38 C37 -175.1(3) . . . . ?
C32 C37 C38 N31 4.9(4) . . . . ?
C36 C37 C38 N31 -173.5(4) . . . . ?
C31 N31 C39 C40 16.3(5) . . . . ?
C38 N31 C39 C40 -175.0(3) . . . . ?
C31 N31 C39 C44 -163.0(3) . . . . ?
C38 N31 C39 C44 5.7(5) . . . . ?
C44 C39 C40 C41 2.2(5) . . . . ?
N31 C39 C40 C41 -177.0(3) . . . . ?
C44 C39 C40 Pd2 -175.8(3) . . . . ?
N31 C39 C40 Pd2 4.9(5) . . . . ?
N32 Pd2 C40 C39 -20.6(3) . . . . ?
O4 Pd2 C40 C39 159.6(3) . . . . ?
Pd1 Pd2 C40 C39 78.0(3) . . . . ?
N32 Pd2 C40 C41 161.3(3) . . . . ?
O4 Pd2 C40 C41 -18.5(3) . . . . ?
Pd1 Pd2 C40 C41 -100.0(2) . . . . ?
C39 C40 C41 C42 -2.3(5) . . . . ?
Pd2 C40 C41 C42 175.9(3) . . . . ?
C40 C41 C42 C43 1.1(5) . . . . ?
C40 C41 C42 C51 -177.4(3) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C51 C42 C43 C44 178.7(4) . . . . ?
C42 C43 C44 C39 0.0(7) . . . . ?
C40 C39 C44 C43 -1.2(6) . . . . ?
N31 C39 C44 C43 178.1(4) . . . . ?
C31 N32 C45 C50 -88.7(4) . . . . ?
Pd2 N32 C45 C50 99.6(3) . . . . ?
C31 N32 C45 C46 92.6(4) . . . . ?
Pd2 N32 C45 C46 -79.1(4) . . . . ?
C50 C45 C46 C47 0.0(6) . . . . ?
N32 C45 C46 C47 178.7(3) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
C46 C47 C48 C49 -0.2(6) . . . . ?
C46 C47 C48 C54 -177.0(4) . . . . ?
C47 C48 C49 C50 0.4(7) . . . . ?
C54 C48 C49 C50 177.2(4) . . . . ?
C46 C45 C50 C49 0.2(6) . . . . ?
N32 C45 C50 C49 -178.5(3) . . . . ?
C48 C49 C50 C45 -0.4(7) . . . . ?
C41 C42 C51 C52 -9.9(5) . . . . ?
C43 C42 C51 C52 171.6(4) . . . . ?
C41 C42 C51 C53 114.7(4) . . . . ?
C43 C42 C51 C53 -63.8(5) . . . . ?
C47 C48 C54 C56 -133.5(5) . . . . ?
C49 C48 C54 C56 49.9(7) . . . . ?
C47 C48 C54 C55 96.2(6) . . . . ?
C49 C48 C54 C55 -80.5(6) . . . . ?
