#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:21:20 +0100 (vie 25 de mar de 2016) $
#$Revision: 179748 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/44/7004402.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_7004402
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         'C52 H44 N4 O8 Pd2, C H2 Cl2'
_chemical_formula_sum            'C53 H46 Cl2 N4 O8 Pd2'
_chemical_formula_weight         1150.64
_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                 124.159(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6888(8)
_cell_length_b                   13.9845(11)
_cell_length_c                   21.6903(11)
_cell_measurement_reflns_used    19844
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     4690.9(5)
_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  'SHELXL-97 (Sheldrick, 1997)'
_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  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55029
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.897
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Shelxtl 6.10 (Bruker-AXS, 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0483P)²+19.8645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                6852
_reflns_number_total             8577
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b806544f.txt
_cod_data_source_block           1066
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7004402
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 -0.04211(3) 0.17795(3) 0.04062(2) 0.02391(11) Uani 1 1 d . . .
Pd2 Pd -0.00082(3) 0.29628(3) 0.17034(2) 0.02287(11) Uani 1 1 d . . .
O1 O -0.1383(2) 0.2887(3) -0.0077(2) 0.0298(8) Uani 1 1 d . . .
O2 O -0.1236(2) 0.3467(3) 0.0957(2) 0.0282(8) Uani 1 1 d . . .
O3 O 0.0321(2) 0.2813(3) 0.0340(2) 0.0313(9) Uani 1 1 d . . .
O4 O 0.0373(2) 0.3885(3) 0.1138(2) 0.0301(8) Uani 1 1 d . . .
O21 O -0.5137(3) 0.2305(5) -0.1338(3) 0.0736(17) Uani 1 1 d . . .
O23 O 0.2970(3) 0.1900(4) 0.1573(3) 0.0458(11) Uani 1 1 d . . .
O51 O 0.4428(6) 0.5397(7) 0.4029(5) 0.166(4) Uani 1 1 d DU . .
O53 O -0.2791(3) 0.2699(4) 0.1959(3) 0.0542(13) Uani 1 1 d . . .
N1 N -0.0306(3) -0.0539(3) 0.0847(2) 0.0284(10) Uani 1 1 d . . .
N2 N -0.1243(3) 0.0779(3) 0.0321(2) 0.0265(10) Uani 1 1 d . . .
N31 N 0.0851(3) 0.1084(3) 0.2753(2) 0.0271(10) Uani 1 1 d . . .
N32 N 0.1213(3) 0.2549(3) 0.2466(2) 0.0244(9) Uani 1 1 d . . .
C1 C -0.1106(3) -0.0127(4) 0.0484(3) 0.0261(11) Uani 1 1 d . . .
C2 C -0.1743(4) -0.0899(4) 0.0316(3) 0.0298(12) Uani 1 1 d . . .
C3 C -0.2645(4) -0.0906(5) -0.0053(3) 0.0364(13) Uani 1 1 d . . .
H3 H -0.2973 -0.0336 -0.0257 0.044 Uiso 1 1 calc R . .
C4 C -0.3043(4) -0.1764(5) -0.0110(3) 0.0463(16) Uani 1 1 d . . .
H4 H -0.3653 -0.1783 -0.0355 0.056 Uiso 1 1 calc R . .
C5 C -0.2568(5) -0.2602(5) 0.0185(3) 0.0476(17) Uani 1 1 d . . .
H5 H -0.2859 -0.3181 0.0143 0.057 Uiso 1 1 calc R . .
C6 C -0.1684(5) -0.2606(4) 0.0537(3) 0.0406(15) Uani 1 1 d . . .
H6 H -0.1362 -0.3182 0.0731 0.049 Uiso 1 1 calc R . .
C7 C -0.1278(4) -0.1752(4) 0.0602(3) 0.0316(12) Uani 1 1 d . . .
C8 C -0.0338(4) -0.1576(4) 0.0954(3) 0.0327(13) Uani 1 1 d . . .
H8A H 0.0005 -0.1745 0.1490 0.039 Uiso 1 1 calc R . .
H8B H -0.0121 -0.1946 0.0702 0.039 Uiso 1 1 calc R . .
C9 C 0.0487(4) -0.0097(4) 0.1077(3) 0.0267(11) Uani 1 1 d . . .
C10 C 0.0535(3) 0.0844(4) 0.0868(3) 0.0276(11) Uani 1 1 d . . .
C11 C 0.1352(4) 0.1158(4) 0.1079(3) 0.0296(12) Uani 1 1 d . . .
H11 H 0.1395 0.1767 0.0909 0.036 Uiso 1 1 calc R . .
C12 C 0.2108(4) 0.0628(4) 0.1526(3) 0.0342(13) Uani 1 1 d . . .
C13 C 0.2044(4) -0.0275(4) 0.1763(3) 0.0335(13) Uani 1 1 d . . .
H13 H 0.2550 -0.0640 0.2086 0.040 Uiso 1 1 calc R . .
C14 C 0.1246(4) -0.0635(4) 0.1526(3) 0.0334(13) Uani 1 1 d . . .
H14 H 0.1205 -0.1264 0.1669 0.040 Uiso 1 1 calc R . .
C15 C -0.2085(3) 0.1137(4) 0.0070(3) 0.0261(11) Uani 1 1 d . . .
C16 C -0.2674(4) 0.1405(4) -0.0673(3) 0.0314(12) Uani 1 1 d . . .
H16 H -0.2514 0.1370 -0.1018 0.038 Uiso 1 1 calc R . .
C17 C -0.3484(4) 0.1720(4) -0.0901(3) 0.0359(13) Uani 1 1 d . . .
H17 H -0.3887 0.1892 -0.1407 0.043 Uiso 1 1 calc R . .
C18 C -0.3721(4) 0.1791(4) -0.0395(4) 0.0360(13) Uani 1 1 d . . .
C19 C -0.3122(4) 0.1558(4) 0.0348(3) 0.0374(14) Uani 1 1 d . . .
H19 H -0.3273 0.1622 0.0697 0.045 Uiso 1 1 calc R . .
C20 C -0.2309(4) 0.1233(4) 0.0581(3) 0.0324(13) Uani 1 1 d . . .
H20 H -0.1903 0.1075 0.1090 0.039 Uiso 1 1 calc R . .
C21 C -0.4625(4) 0.2122(5) -0.0685(5) 0.0507(17) Uani 1 1 d . . .
C22 C -0.4871(6) 0.2214(7) -0.0133(6) 0.080(3) Uani 1 1 d . . .
H22A H -0.5413 0.2573 -0.0360 0.119 Uiso 1 1 calc R . .
H22B H -0.4413 0.2553 0.0312 0.119 Uiso 1 1 calc R . .
H22C H -0.4948 0.1576 0.0009 0.119 Uiso 1 1 calc R . .
C23 C 0.2947(4) 0.1073(5) 0.1744(3) 0.0373(14) Uani 1 1 d . . .
C24 C 0.3758(4) 0.0484(6) 0.2166(4) 0.0521(18) Uani 1 1 d . . .
H24A H 0.4263 0.0907 0.2401 0.078 Uiso 1 1 calc R . .
H24B H 0.3778 0.0048 0.1822 0.078 Uiso 1 1 calc R . .
H24C H 0.3762 0.0112 0.2551 0.078 Uiso 1 1 calc R . .
C31 C 0.1438(3) 0.1707(4) 0.2782(3) 0.0238(11) Uani 1 1 d . . .
C32 C 0.2290(4) 0.1231(4) 0.3199(3) 0.0295(12) Uani 1 1 d . . .
C33 C 0.3109(4) 0.1514(4) 0.3395(3) 0.0357(13) Uani 1 1 d . . .
H33 H 0.3203 0.2134 0.3274 0.043 Uiso 1 1 calc R . .
C34 C 0.3781(4) 0.0861(5) 0.3770(4) 0.0429(15) Uani 1 1 d . . .
H34 H 0.4343 0.1041 0.3908 0.051 Uiso 1 1 calc R . .
C35 C 0.3652(4) -0.0052(5) 0.3950(4) 0.0491(17) Uani 1 1 d . . .
H35 H 0.4123 -0.0486 0.4203 0.059 Uiso 1 1 calc R . .
C36 C 0.2850(4) -0.0328(4) 0.3763(3) 0.0391(14) Uani 1 1 d . . .
H36 H 0.2761 -0.0944 0.3893 0.047 Uiso 1 1 calc R . .
C37 C 0.2174(4) 0.0313(4) 0.3381(3) 0.0319(12) Uani 1 1 d . . .
C38 C 0.1259(4) 0.0172(4) 0.3126(3) 0.0328(13) Uani 1 1 d . . .
H38A H 0.0995 -0.0372 0.2774 0.039 Uiso 1 1 calc R . .
H38B H 0.1212 0.0058 0.3552 0.039 Uiso 1 1 calc R . .
C39 C 0.0033(3) 0.1336(4) 0.2602(3) 0.0275(11) Uani 1 1 d . . .
C40 C -0.0400(3) 0.2173(4) 0.2212(3) 0.0252(11) Uani 1 1 d . . .
C41 C -0.1157(3) 0.2404(4) 0.2166(3) 0.0254(11) Uani 1 1 d . . .
H41 H -0.1462 0.2969 0.1909 0.030 Uiso 1 1 calc R . .
C42 C -0.1484(3) 0.1830(4) 0.2486(3) 0.0282(12) Uani 1 1 d . . .
C43 C -0.1068(4) 0.0983(4) 0.2830(3) 0.0334(13) Uani 1 1 d . . .
H43 H -0.1292 0.0578 0.3035 0.040 Uiso 1 1 calc R . .
C44 C -0.0324(4) 0.0726(4) 0.2875(3) 0.0345(13) Uani 1 1 d . . .
H44 H -0.0053 0.0132 0.3093 0.041 Uiso 1 1 calc R . .
C45 C 0.1893(3) 0.3213(4) 0.2651(3) 0.0261(11) Uani 1 1 d . . .
C46 C 0.2206(4) 0.3792(4) 0.3270(3) 0.0356(13) Uani 1 1 d . . .
H46 H 0.1942 0.3784 0.3538 0.043 Uiso 1 1 calc R . .
C47 C 0.2905(4) 0.4384(5) 0.3496(4) 0.0462(16) Uani 1 1 d . . .
H47 H 0.3131 0.4768 0.3928 0.055 Uiso 1 1 calc R . .
C48 C 0.3277(3) 0.4421(4) 0.3099(4) 0.0446(16) Uani 1 1 d D . .
C49 C 0.2935(4) 0.3882(5) 0.2464(4) 0.0412(15) Uani 1 1 d . . .
H49 H 0.3178 0.3924 0.2181 0.049 Uiso 1 1 calc R . .
C50 C 0.2239(4) 0.3277(4) 0.2230(3) 0.0336(13) Uani 1 1 d . . .
H50 H 0.2002 0.2911 0.1787 0.040 Uiso 1 1 calc R . .
C51 C 0.4085(3) 0.5007(4) 0.3426(4) 0.095(3) Uani 1 1 d D . .
C52 C 0.4448(6) 0.5083(7) 0.2962(5) 0.081(3) Uani 1 1 d DU . .
H52A H 0.4896 0.5578 0.3170 0.122 Uiso 1 1 calc R . .
H52B H 0.3985 0.5253 0.2450 0.122 Uiso 1 1 calc R . .
H52C H 0.4700 0.4468 0.2964 0.122 Uiso 1 1 calc R . .
C53 C -0.2285(4) 0.2138(4) 0.2435(3) 0.0333(13) Uani 1 1 d . . .
C54 C -0.2430(4) 0.1755(5) 0.3001(4) 0.0413(15) Uani 1 1 d . . .
H54A H -0.2955 0.2040 0.2922 0.062 Uiso 1 1 calc R . .
H54B H -0.1933 0.1915 0.3503 0.062 Uiso 1 1 calc R . .
H54C H -0.2497 0.1059 0.2951 0.062 Uiso 1 1 calc R . .
C55 C -0.1605(3) 0.3415(4) 0.0256(3) 0.0265(11) Uani 1 1 d . . .
C56 C -0.2380(4) 0.4047(4) -0.0215(3) 0.0378(14) Uani 1 1 d . . .
H56A H -0.2455 0.4173 -0.0692 0.057 Uiso 1 1 calc R . .
H56B H -0.2294 0.4653 0.0046 0.057 Uiso 1 1 calc R . .
H56C H -0.2898 0.3728 -0.0304 0.057 Uiso 1 1 calc R . .
C57 C 0.0497(3) 0.3627(4) 0.0653(3) 0.0291(12) Uani 1 1 d . . .
C58 C 0.0930(4) 0.4317(4) 0.0425(4) 0.0413(15) Uani 1 1 d . . .
H58A H 0.0957 0.4952 0.0628 0.062 Uiso 1 1 calc R . .
H58B H 0.0597 0.4353 -0.0120 0.062 Uiso 1 1 calc R . .
H58C H 0.1517 0.4094 0.0619 0.062 Uiso 1 1 calc R . .
Cl1 Cl 0.53910(15) 0.29500(18) 0.18088(16) 0.0829(7) Uani 1 1 d D . .
Cl2 Cl 0.4060(2) 0.4365(2) 0.1224(2) 0.1475(17) Uani 1 1 d D . .
C60 C 0.4466(4) 0.3317(4) 0.1775(4) 0.085(3) Uani 1 1 d D . .
H60A H 0.4620 0.3450 0.2284 0.102 Uiso 1 1 calc R . .
H60B H 0.4022 0.2807 0.1553 0.102 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'
Cl Cl 0.1484 0.1585 '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 90.7(2) . . ?
C10 Pd1 O3 92.70(19) . . ?
N2 Pd1 O3 172.28(16) . . ?
C10 Pd1 O1 175.23(19) . . ?
N2 Pd1 O1 94.02(16) . . ?
O3 Pd1 O1 82.65(15) . . ?
C10 Pd1 Pd2 102.09(14) . . ?
N2 Pd1 Pd2 104.74(12) . . ?
O3 Pd1 Pd2 81.29(10) . . ?
O1 Pd1 Pd2 76.20(10) . . ?
C40 Pd2 N32 89.2(2) . . ?
C40 Pd2 O2 91.78(19) . . ?
N32 Pd2 O2 176.43(16) . . ?
C40 Pd2 O4 176.96(19) . . ?
N32 Pd2 O4 93.17(16) . . ?
O2 Pd2 O4 85.78(14) . . ?
C40 Pd2 Pd1 103.75(14) . . ?
N32 Pd2 Pd1 100.97(12) . . ?
O2 Pd2 Pd1 82.15(10) . . ?
O4 Pd2 Pd1 77.73(10) . . ?
C55 O1 Pd1 126.9(3) . . ?
C55 O2 Pd2 122.6(3) . . ?
C57 O3 Pd1 124.9(3) . . ?
C57 O4 Pd2 125.6(3) . . ?
C1 N1 C9 127.7(5) . . ?
C1 N1 C8 112.1(5) . . ?
C9 N1 C8 120.1(4) . . ?
C1 N2 C15 116.7(4) . . ?
C1 N2 Pd1 129.0(4) . . ?
C15 N2 Pd1 114.2(3) . . ?
N2 C1 N1 123.5(5) . . ?
N2 C1 C2 129.0(5) . . ?
N1 C1 C2 107.5(5) . . ?
C7 C2 C3 119.7(5) . . ?
C7 C2 C1 107.2(5) . . ?
C3 C2 C1 133.1(5) . . ?
C4 C3 C2 118.1(6) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 121.3(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 121.1(6) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 118.2(6) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
C6 C7 C2 121.6(6) . . ?
C6 C7 C8 128.1(6) . . ?
C2 C7 C8 110.3(5) . . ?
N1 C8 C7 102.8(5) . . ?
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 . . ?
C14 C9 C10 120.1(5) . . ?
C14 C9 N1 117.4(5) . . ?
C10 C9 N1 122.5(5) . . ?
C11 C10 C9 116.3(5) . . ?
C11 C10 Pd1 118.0(4) . . ?
C9 C10 Pd1 125.3(4) . . ?
C10 C11 C12 123.7(5) . . ?
C10 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C13 C12 C11 118.3(5) . . ?
C13 C12 C23 123.5(6) . . ?
C11 C12 C23 118.1(6) . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C9 121.6(6) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C20 C15 C16 119.7(5) . . ?
C20 C15 N2 119.2(5) . . ?
C16 C15 N2 121.1(5) . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 C21 122.7(6) . . ?
C17 C18 C21 118.0(6) . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O21 C21 C18 121.1(7) . . ?
O21 C21 C22 121.1(7) . . ?
C18 C21 C22 117.7(7) . . ?
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 . . ?
O23 C23 C12 120.5(6) . . ?
O23 C23 C24 120.5(6) . . ?
C12 C23 C24 119.0(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 N31 C39 125.6(4) . . ?
C31 N31 C38 111.7(4) . . ?
C39 N31 C38 120.1(4) . . ?
C31 N32 C45 117.5(4) . . ?
C31 N32 Pd2 125.0(3) . . ?
C45 N32 Pd2 117.4(3) . . ?
N32 C31 N31 122.3(5) . . ?
N32 C31 C32 130.3(5) . . ?
N31 C31 C32 107.5(4) . . ?
C37 C32 C33 119.4(5) . . ?
C37 C32 C31 107.7(5) . . ?
C33 C32 C31 132.8(5) . . ?
C34 C33 C32 118.0(6) . . ?
C34 C33 H33 121.0 . . ?
C32 C33 H33 121.0 . . ?
C33 C34 C35 121.6(6) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C36 C35 C34 120.5(6) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 118.4(6) . . ?
C35 C36 H36 120.8 . . ?
C37 C36 H36 120.8 . . ?
C36 C37 C32 122.1(5) . . ?
C36 C37 C38 127.7(5) . . ?
C32 C37 C38 110.2(5) . . ?
N31 C38 C37 102.9(4) . . ?
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 . . ?
C44 C39 C40 120.7(5) . . ?
C44 C39 N31 117.3(5) . . ?
C40 C39 N31 122.0(5) . . ?
C41 C40 C39 117.0(5) . . ?
C41 C40 Pd2 120.7(4) . . ?
C39 C40 Pd2 122.3(4) . . ?
C40 C41 C42 122.3(5) . . ?
C40 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 C53 121.3(5) . . ?
C41 C42 C53 119.5(5) . . ?
C42 C43 C44 119.9(5) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C43 C44 C39 120.6(5) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.7 . . ?
C46 C45 C50 120.0(5) . . ?
C46 C45 N32 118.4(5) . . ?
C50 C45 N32 121.6(5) . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 120.6(6) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C49 C48 C47 119.4(5) . . ?
C49 C48 C51 123.5(6) . . ?
C47 C48 C51 116.9(6) . . ?
C48 C49 C50 121.0(5) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 119.1(5) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
O51 C51 C52 121.7(6) . . ?
O51 C51 C48 122.4(7) . . ?
C52 C51 C48 115.8(6) . . ?
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 . . ?
O53 C53 C54 121.0(5) . . ?
O53 C53 C42 121.0(5) . . ?
C54 C53 C42 118.0(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 O2 126.1(5) . . ?
O1 C55 C56 117.4(5) . . ?
O2 C55 C56 116.5(5) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O4 C57 O3 126.4(5) . . ?
O4 C57 C58 118.5(5) . . ?
O3 C57 C58 115.0(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 C60 Cl2 107.9(5) . . ?
Cl1 C60 H60A 110.1 . . ?
Cl2 C60 H60A 110.1 . . ?
Cl1 C60 H60B 110.1 . . ?
Cl2 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
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
Pd1 C10 1.975(5) . ?
Pd1 N2 2.008(4) . ?
Pd1 O3 2.064(4) . ?
Pd1 O1 2.147(4) . ?
Pd1 Pd2 2.9685(6) . ?
Pd2 C40 1.970(5) . ?
Pd2 N32 2.011(4) . ?
Pd2 O2 2.052(4) . ?
Pd2 O4 2.158(3) . ?
O1 C55 1.255(6) . ?
O2 C55 1.272(6) . ?
O3 C57 1.271(7) . ?
O4 C57 1.251(6) . ?
O21 C21 1.211(9) . ?
O23 C23 1.222(8) . ?
N1 C1 1.366(7) . ?
N1 C9 1.413(7) . ?
N1 C8 1.476(7) . ?
N2 C1 1.301(7) . ?
N2 C15 1.435(7) . ?
C1 C2 1.493(8) . ?
C2 C7 1.399(8) . ?
C2 C3 1.402(8) . ?
C3 C4 1.381(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.491(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.405(8) . ?
C9 C10 1.411(8) . ?
C10 C11 1.395(8) . ?
C11 C12 1.396(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(8) . ?
C12 C23 1.495(8) . ?
C13 C14 1.372(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.395(7) . ?
C15 C16 1.398(8) . ?
C16 C17 1.375(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(9) . ?
C18 C21 1.506(8) . ?
C19 C20 1.381(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.511(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.502(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O51 C51 1.216(11) . ?
O53 C53 1.217(7) . ?
N31 C31 1.375(7) . ?
N31 C39 1.417(7) . ?
N31 C38 1.473(7) . ?
N32 C31 1.307(7) . ?
N32 C45 1.436(7) . ?
C31 C32 1.475(7) . ?
C32 C37 1.396(8) . ?
C32 C33 1.397(8) . ?
C33 C34 1.387(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.369(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.485(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.403(7) . ?
C39 C40 1.405(8) . ?
C40 C41 1.399(7) . ?
C41 C42 1.405(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.383(8) . ?
C42 C53 1.503(8) . ?
C43 C44 1.385(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.385(8) . ?
C45 C50 1.387(7) . ?
C46 C47 1.383(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.377(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(9) . ?
C48 C51 1.501(10) . ?
C49 C50 1.387(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.500(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.496(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.504(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.510(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 Cl1 1.764(14) . ?
C60 Cl2 1.769(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
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
N2 Pd1 O1 C55 85.5(4) . . . . ?
O3 Pd1 O1 C55 -101.4(4) . . . . ?
Pd2 Pd1 O1 C55 -18.7(4) . . . . ?
C40 Pd2 O2 C55 -126.3(4) . . . . ?
O4 Pd2 O2 C55 55.5(4) . . . . ?
Pd1 Pd2 O2 C55 -22.7(4) . . . . ?
C10 Pd1 O3 C57 -119.8(4) . . . . ?
O1 Pd1 O3 C57 59.1(4) . . . . ?
Pd2 Pd1 O3 C57 -18.0(4) . . . . ?
N32 Pd2 O4 C57 84.1(4) . . . . ?
O2 Pd2 O4 C57 -99.4(4) . . . . ?
Pd1 Pd2 O4 C57 -16.5(4) . . . . ?
C10 Pd1 N2 C1 -4.1(5) . . . . ?
O1 Pd1 N2 C1 176.4(4) . . . . ?
Pd2 Pd1 N2 C1 -106.8(4) . . . . ?
C10 Pd1 N2 C15 173.2(4) . . . . ?
O1 Pd1 N2 C15 -6.2(3) . . . . ?
Pd2 Pd1 N2 C15 70.5(3) . . . . ?
C40 Pd2 Pd1 C10 -78.5(2) . . . . ?
N32 Pd2 Pd1 C10 13.3(2) . . . . ?
O2 Pd2 Pd1 C10 -168.41(19) . . . . ?
O4 Pd2 Pd1 C10 104.24(19) . . . . ?
C40 Pd2 Pd1 N2 15.5(2) . . . . ?
N32 Pd2 Pd1 N2 107.35(17) . . . . ?
O2 Pd2 Pd1 N2 -74.40(16) . . . . ?
O4 Pd2 Pd1 N2 -161.76(17) . . . . ?
C40 Pd2 Pd1 O3 -169.40(19) . . . . ?
N32 Pd2 Pd1 O3 -77.56(16) . . . . ?
O2 Pd2 Pd1 O3 100.68(15) . . . . ?
O4 Pd2 Pd1 O3 13.32(15) . . . . ?
C40 Pd2 Pd1 O1 106.08(19) . . . . ?
N32 Pd2 Pd1 O1 -162.08(16) . . . . ?
O2 Pd2 Pd1 O1 16.17(14) . . . . ?
O4 Pd2 Pd1 O1 -71.19(15) . . . . ?
C15 N2 C1 N1 -168.4(4) . . . . ?
Pd1 N2 C1 N1 9.0(7) . . . . ?
C15 N2 C1 C2 12.9(8) . . . . ?
Pd1 N2 C1 C2 -169.8(4) . . . . ?
C9 N1 C1 N2 -2.9(8) . . . . ?
C8 N1 C1 N2 -179.4(5) . . . . ?
C9 N1 C1 C2 176.1(5) . . . . ?
C8 N1 C1 C2 -0.4(5) . . . . ?
N2 C1 C2 C7 179.5(5) . . . . ?
N1 C1 C2 C7 0.6(5) . . . . ?
N2 C1 C2 C3 0.3(9) . . . . ?
N1 C1 C2 C3 -178.6(5) . . . . ?
C7 C2 C3 C4 1.0(8) . . . . ?
C1 C2 C3 C4 -179.8(5) . . . . ?
C2 C3 C4 C5 -0.3(9) . . . . ?
C3 C4 C5 C6 -0.8(10) . . . . ?
C4 C5 C6 C7 1.1(9) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C5 C6 C7 C8 -179.8(5) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
C1 C2 C7 C6 180.0(5) . . . . ?
C3 C2 C7 C8 178.8(5) . . . . ?
C1 C2 C7 C8 -0.5(6) . . . . ?
C1 N1 C8 C7 0.1(5) . . . . ?
C9 N1 C8 C7 -176.7(4) . . . . ?
C6 C7 C8 N1 179.8(5) . . . . ?
C2 C7 C8 N1 0.3(6) . . . . ?
C1 N1 C9 C14 172.1(5) . . . . ?
C8 N1 C9 C14 -11.6(7) . . . . ?
C1 N1 C9 C10 -8.5(8) . . . . ?
C8 N1 C9 C10 167.8(5) . . . . ?
C14 C9 C10 C11 4.9(7) . . . . ?
N1 C9 C10 C11 -174.4(5) . . . . ?
C14 C9 C10 Pd1 -167.9(4) . . . . ?
N1 C9 C10 Pd1 12.7(7) . . . . ?
N2 Pd1 C10 C11 -179.1(4) . . . . ?
O3 Pd1 C10 C11 7.8(4) . . . . ?
Pd2 Pd1 C10 C11 -73.9(4) . . . . ?
N2 Pd1 C10 C9 -6.4(4) . . . . ?
O3 Pd1 C10 C9 -179.5(4) . . . . ?
Pd2 Pd1 C10 C9 98.8(4) . . . . ?
C9 C10 C11 C12 -5.3(8) . . . . ?
Pd1 C10 C11 C12 168.1(4) . . . . ?
C10 C11 C12 C13 1.5(8) . . . . ?
C10 C11 C12 C23 -176.8(5) . . . . ?
C11 C12 C13 C14 2.9(8) . . . . ?
C23 C12 C13 C14 -178.9(5) . . . . ?
C12 C13 C14 C9 -3.1(8) . . . . ?
C10 C9 C14 C13 -0.9(8) . . . . ?
N1 C9 C14 C13 178.5(5) . . . . ?
C1 N2 C15 C20 72.0(6) . . . . ?
Pd1 N2 C15 C20 -105.7(5) . . . . ?
C1 N2 C15 C16 -109.1(6) . . . . ?
Pd1 N2 C15 C16 73.2(6) . . . . ?
C20 C15 C16 C17 -3.0(8) . . . . ?
N2 C15 C16 C17 178.2(5) . . . . ?
C15 C16 C17 C18 1.1(9) . . . . ?
C16 C17 C18 C19 1.4(9) . . . . ?
C16 C17 C18 C21 -178.8(6) . . . . ?
C17 C18 C19 C20 -1.9(9) . . . . ?
C21 C18 C19 C20 178.3(6) . . . . ?
C18 C19 C20 C15 0.0(9) . . . . ?
C16 C15 C20 C19 2.4(8) . . . . ?
N2 C15 C20 C19 -178.7(5) . . . . ?
C19 C18 C21 O21 -178.8(7) . . . . ?
C17 C18 C21 O21 1.4(10) . . . . ?
C19 C18 C21 C22 1.0(10) . . . . ?
C17 C18 C21 C22 -178.9(7) . . . . ?
C13 C12 C23 O23 -173.6(5) . . . . ?
C11 C12 C23 O23 4.7(8) . . . . ?
C13 C12 C23 C24 7.3(8) . . . . ?
C11 C12 C23 C24 -174.5(5) . . . . ?
C40 Pd2 N32 C31 34.1(4) . . . . ?
O4 Pd2 N32 C31 -147.8(4) . . . . ?
Pd1 Pd2 N32 C31 -69.7(4) . . . . ?
C40 Pd2 N32 C45 -149.1(4) . . . . ?
O4 Pd2 N32 C45 29.0(4) . . . . ?
Pd1 Pd2 N32 C45 107.1(3) . . . . ?
C45 N32 C31 N31 168.0(5) . . . . ?
Pd2 N32 C31 N31 -15.2(7) . . . . ?
C45 N32 C31 C32 -13.4(8) . . . . ?
Pd2 N32 C31 C32 163.4(4) . . . . ?
C39 N31 C31 N32 -20.4(8) . . . . ?
C38 N31 C31 N32 177.9(5) . . . . ?
C39 N31 C31 C32 160.7(5) . . . . ?
C38 N31 C31 C32 -1.1(6) . . . . ?
N32 C31 C32 C37 -176.4(5) . . . . ?
N31 C31 C32 C37 2.4(6) . . . . ?
N32 C31 C32 C33 0.7(10) . . . . ?
N31 C31 C32 C33 179.6(6) . . . . ?
C37 C32 C33 C34 -0.3(8) . . . . ?
C31 C32 C33 C34 -177.2(6) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 -0.6(11) . . . . ?
C34 C35 C36 C37 1.3(10) . . . . ?
C35 C36 C37 C32 -1.6(9) . . . . ?
C35 C36 C37 C38 -179.8(6) . . . . ?
C33 C32 C37 C36 1.1(8) . . . . ?
C31 C32 C37 C36 178.7(5) . . . . ?
C33 C32 C37 C38 179.6(5) . . . . ?
C31 C32 C37 C38 -2.8(6) . . . . ?
C31 N31 C38 C37 -0.6(6) . . . . ?
C39 N31 C38 C37 -163.5(5) . . . . ?
C36 C37 C38 N31 -179.6(6) . . . . ?
C32 C37 C38 N31 2.1(6) . . . . ?
C31 N31 C39 C44 -155.3(5) . . . . ?
C38 N31 C39 C44 5.1(7) . . . . ?
C31 N31 C39 C40 23.2(8) . . . . ?
C38 N31 C39 C40 -176.4(5) . . . . ?
C44 C39 C40 C41 5.2(8) . . . . ?
N31 C39 C40 C41 -173.2(5) . . . . ?
C44 C39 C40 Pd2 -171.7(4) . . . . ?
N31 C39 C40 Pd2 9.9(7) . . . . ?
N32 Pd2 C40 C41 153.3(4) . . . . ?
O2 Pd2 C40 C41 -23.3(4) . . . . ?
Pd1 Pd2 C40 C41 -105.7(4) . . . . ?
N32 Pd2 C40 C39 -29.9(4) . . . . ?
O2 Pd2 C40 C39 153.5(4) . . . . ?
Pd1 Pd2 C40 C39 71.2(4) . . . . ?
C39 C40 C41 C42 -0.5(7) . . . . ?
Pd2 C40 C41 C42 176.4(4) . . . . ?
C40 C41 C42 C43 -3.1(8) . . . . ?
C40 C41 C42 C53 178.1(5) . . . . ?
C41 C42 C43 C44 2.0(8) . . . . ?
C53 C42 C43 C44 -179.2(5) . . . . ?
C42 C43 C44 C39 2.7(9) . . . . ?
C40 C39 C44 C43 -6.4(8) . . . . ?
N31 C39 C44 C43 172.1(5) . . . . ?
C31 N32 C45 C46 -87.3(6) . . . . ?
Pd2 N32 C45 C46 95.6(5) . . . . ?
C31 N32 C45 C50 92.2(6) . . . . ?
Pd2 N32 C45 C50 -84.8(6) . . . . ?
C50 C45 C46 C47 -4.6(9) . . . . ?
N32 C45 C46 C47 174.9(6) . . . . ?
C45 C46 C47 C48 1.8(10) . . . . ?
C46 C47 C48 C49 1.6(10) . . . . ?
C46 C47 C48 C51 -174.1(6) . . . . ?
C47 C48 C49 C50 -2.1(10) . . . . ?
C51 C48 C49 C50 173.2(5) . . . . ?
C46 C45 C50 C49 4.1(9) . . . . ?
N32 C45 C50 C49 -175.5(5) . . . . ?
C48 C49 C50 C45 -0.7(9) . . . . ?
C49 C48 C51 O51 -171.9(7) . . . . ?
C47 C48 C51 O51 3.5(7) . . . . ?
C49 C48 C51 C52 7.9(7) . . . . ?
C47 C48 C51 C52 -176.6(6) . . . . ?
C43 C42 C53 O53 -157.5(6) . . . . ?
C41 C42 C53 O53 21.3(8) . . . . ?
C43 C42 C53 C54 24.2(8) . . . . ?
C41 C42 C53 C54 -156.9(5) . . . . ?
Pd1 O1 C55 O2 8.4(8) . . . . ?
Pd1 O1 C55 C56 -171.6(4) . . . . ?
Pd2 O2 C55 O1 17.0(7) . . . . ?
Pd2 O2 C55 C56 -163.0(4) . . . . ?
Pd2 O4 C57 O3 9.3(8) . . . . ?
Pd2 O4 C57 C58 -168.0(4) . . . . ?
Pd1 O3 C57 O4 11.9(8) . . . . ?
Pd1 O3 C57 C58 -170.7(4) . . . . ?
