#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005294.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_7005294
loop_
_publ_author_name
'Bröring, Martin'
'Kleeberg, Christian'
_publ_section_title
;
 Cyclometalation vs. Werner-type coordination of sterically enforced
 palladium(II)-1,3-bis(pyridyl-2-imino)isoindolines (Pd-BPIs).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1101
_journal_page_last               1103
_journal_paper_doi               10.1039/b700400a
_journal_year                    2007
_chemical_formula_moiety         'C24 H23 N5 O2 Pd, C H2 Cl2, O0.21 H0.42'
_chemical_formula_sum            'C25 H25.42 Cl2 N5 O2.21 Pd'
_chemical_formula_weight         608.62
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.166(14)
_cell_angle_beta                 100.800(14)
_cell_angle_gamma                96.971(15)
_cell_formula_units_Z            4
_cell_length_a                   12.6799(16)
_cell_length_b                   14.5846(18)
_cell_length_c                   15.753(2)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      1.65
_cell_volume                     2522.9(7)
_computing_cell_refinement       'Stoe Cell'
_computing_data_collection       'Stoe Expose'
_computing_data_reduction        'Stoe Integrate'
_computing_publication_material  'WinGX v1.64.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'IPDS-1 (Stoe)'
_diffrn_measurement_method       phi-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.92
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.89016
_exptl_absorpt_correction_T_min  0.71822
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'XPREP 6.13'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_recrystallization_method 'evap. of a sol. in CH2Cl2 '
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.966
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0427
_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)+(0.0658P)²+2.9188P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1174
_reflns_number_gt                6497
_reflns_number_total             8379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700400a.txt
_cod_data_source_block           ck7ck
_cod_original_cell_volume        2522.9(5)
_cod_database_code               7005294
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.3773(5) 0.2079(6) 0.0047(4) 0.062(2) Uani 1 1 d . . .
H1A H 0.3458 0.1344 -0.0169 0.093 Uiso 1 1 calc R . .
H1B H 0.3924 0.2464 0.0756 0.093 Uiso 1 1 calc R . .
H1C H 0.4461 0.2145 -0.0142 0.093 Uiso 1 1 calc R . .
C2 C 0.2971(4) 0.2516(4) -0.0416(3) 0.0381(13) Uani 1 1 d . . .
C3 C 0.2814(4) 0.3501(4) 0.0116(4) 0.0428(14) Uani 1 1 d . . .
H3 H 0.3291 0.3929 0.0749 0.051 Uiso 1 1 calc R . .
C4 C 0.1991(4) 0.3885(4) -0.0238(4) 0.0386(13) Uani 1 1 d . . .
C5 C 0.1835(5) 0.4953(4) 0.0348(4) 0.0562(16) Uani 1 1 d . . .
H5A H 0.2165 0.5182 0.1040 0.084 Uiso 1 1 calc R . .
H5B H 0.1046 0.4941 0.0238 0.084 Uiso 1 1 calc R . .
H5C H 0.2193 0.5434 0.0149 0.084 Uiso 1 1 calc R . .
C6 C 0.1284(4) 0.3207(4) -0.1139(3) 0.0323(11) Uani 1 1 d . . .
H6 H 0.0675 0.3417 -0.1399 0.039 Uiso 1 1 calc R . .
C7 C 0.1453(4) 0.2216(3) -0.1672(3) 0.0263(10) Uani 1 1 d . . .
C8 C 0.0549(3) 0.0607(3) -0.3035(3) 0.0229(9) Uani 1 1 d . . .
C9 C -0.0379(3) -0.0033(3) -0.3917(3) 0.0230(9) Uani 1 1 d . . .
C10 C -0.1341(4) 0.0192(4) -0.4268(3) 0.0299(11) Uani 1 1 d . . .
H10 H -0.1519 0.0842 -0.3928 0.036 Uiso 1 1 calc R . .
C11 C -0.2041(4) -0.0584(4) -0.5147(3) 0.0315(11) Uani 1 1 d . . .
H11 H -0.2704 -0.0453 -0.5422 0.038 Uiso 1 1 calc R . .
C12 C -0.1790(4) -0.1538(4) -0.5628(3) 0.0326(11) Uani 1 1 d . . .
H12 H -0.2284 -0.2049 -0.6225 0.039 Uiso 1 1 calc R . .
C13 C -0.0831(4) -0.1764(4) -0.5255(3) 0.0296(10) Uani 1 1 d . . .
H13 H -0.0663 -0.2424 -0.5578 0.036 Uiso 1 1 calc R . .
C14 C -0.0128(3) -0.0984(3) -0.4389(3) 0.0234(9) Uani 1 1 d . . .
C15 C 0.0962(3) -0.0940(3) -0.3817(3) 0.0243(10) Uani 1 1 d . . .
C16 C 0.2509(4) -0.1686(4) -0.3652(3) 0.0286(10) Uani 1 1 d . . .
C17 C 0.2798(4) -0.2639(4) -0.4070(4) 0.0350(11) Uani 1 1 d . . .
H17 H 0.2324 -0.3181 -0.4661 0.042 Uiso 1 1 calc R . .
C18 C 0.3757(4) -0.2816(4) -0.3649(4) 0.0382(12) Uani 1 1 d . . .
C19 C 0.4062(5) -0.3852(5) -0.4080(5) 0.0569(16) Uani 1 1 d . . .
H19A H 0.3394 -0.4400 -0.4478 0.085 Uiso 1 1 calc R . .
H19B H 0.4434 -0.3988 -0.3555 0.085 Uiso 1 1 calc R . .
H19C H 0.4557 -0.3844 -0.4486 0.085 Uiso 1 1 calc R . .
C20 C 0.4393(4) -0.2009(4) -0.2768(4) 0.0377(12) Uani 1 1 d . . .
H20 H 0.5044 -0.2106 -0.2437 0.045 Uiso 1 1 calc R . .
C21 C 0.4094(4) -0.1070(4) -0.2367(4) 0.0345(11) Uani 1 1 d . . .
C22 C 0.4772(5) -0.0277(5) -0.1362(4) 0.0509(15) Uani 1 1 d . . .
H22A H 0.5256 -0.0608 -0.1079 0.076 Uiso 1 1 calc R . .
H22B H 0.4280 -0.0001 -0.0950 0.076 Uiso 1 1 calc R . .
H22C H 0.5218 0.0292 -0.1403 0.076 Uiso 1 1 calc R . .
C23 C 0.4662(4) 0.1854(4) -0.2206(4) 0.0388(13) Uani 1 1 d . . .
C24 C 0.5837(5) 0.2496(5) -0.1821(5) 0.0582(17) Uani 1 1 d . B .
H24A H 0.6351 0.2038 -0.1861 0.087 Uiso 1 1 calc R . .
H24B H 0.5960 0.3012 -0.1142 0.087 Uiso 1 1 calc R . .
H24C H 0.5958 0.2852 -0.2212 0.087 Uiso 1 1 calc R . .
C25 C 0.9892(4) 0.6502(4) 0.6154(4) 0.0386(12) Uani 1 1 d . . .
H25A H 0.9270 0.6027 0.6148 0.058 Uiso 1 1 calc R . .
H25B H 1.0361 0.6099 0.5787 0.058 Uiso 1 1 calc R . .
H25C H 0.9614 0.6924 0.5855 0.058 Uiso 1 1 calc R . .
C26 C 1.0551(4) 0.7201(4) 0.7185(4) 0.0321(11) Uani 1 1 d . . .
C27 C 1.1499(4) 0.6972(4) 0.7542(4) 0.0362(12) Uani 1 1 d . . .
H27 H 1.1683 0.6339 0.7156 0.043 Uiso 1 1 calc R . .
C28 C 1.2200(4) 0.7647(4) 0.8460(4) 0.0385(12) Uani 1 1 d . . .
C29 C 1.3208(5) 0.7375(5) 0.8885(5) 0.0522(15) Uani 1 1 d . . .
H29A H 1.3656 0.7989 0.9476 0.078 Uiso 1 1 calc R . .
H29B H 1.3642 0.7146 0.8410 0.078 Uiso 1 1 calc R . .
H29C H 1.2983 0.6815 0.9046 0.078 Uiso 1 1 calc R . .
C30 C 1.1929(4) 0.8574(4) 0.8950(4) 0.0328(11) Uani 1 1 d . . .
H30 H 1.2412 0.9076 0.9557 0.039 Uiso 1 1 calc R . .
C31 C 1.0972(4) 0.8802(4) 0.8587(3) 0.0269(10) Uani 1 1 d . . .
C32 C 1.0083(3) 1.0207(4) 0.8884(3) 0.0250(10) Uani 1 1 d . . .
C33 C 1.0023(3) 1.1283(3) 0.9507(3) 0.0248(10) Uani 1 1 d . . .
C34 C 1.0692(4) 1.2036(4) 1.0400(3) 0.0313(11) Uani 1 1 d . . .
H34 H 1.1342 1.1915 1.0707 0.038 Uiso 1 1 calc R . .
C35 C 1.0382(4) 1.2969(4) 1.0831(3) 0.0348(11) Uani 1 1 d . . .
H35 H 1.0828 1.3498 1.1443 0.042 Uiso 1 1 calc R . .
C36 C 0.9431(4) 1.3147(4) 1.0385(4) 0.0363(12) Uani 1 1 d . . .
H36 H 0.9242 1.3799 1.0694 0.044 Uiso 1 1 calc R . .
C37 C 0.8752(4) 1.2389(4) 0.9495(3) 0.0326(11) Uani 1 1 d . . .
H37 H 0.8101 1.2508 0.9186 0.039 Uiso 1 1 calc R . .
C38 C 0.9062(4) 1.1452(4) 0.9075(3) 0.0272(10) Uani 1 1 d . . .
C39 C 0.8505(4) 1.0467(4) 0.8183(3) 0.0272(10) Uani 1 1 d . . .
C40 C 0.6931(4) 0.9418(4) 0.6874(3) 0.0297(10) Uani 1 1 d . . .
C41 C 0.5950(4) 0.9523(4) 0.6395(4) 0.0339(11) Uani 1 1 d . . .
H41 H 0.5719 1.0157 0.6680 0.041 Uiso 1 1 calc R . .
C42 C 0.5307(4) 0.8739(4) 0.5522(4) 0.0368(12) Uani 1 1 d . . .
C43 C 0.4262(4) 0.8858(5) 0.4986(4) 0.0502(15) Uani 1 1 d . . .
H43A H 0.3647 0.8302 0.4865 0.075 Uiso 1 1 calc R . .
H43B H 0.4343 0.8815 0.4364 0.075 Uiso 1 1 calc R . .
H43C H 0.4115 0.9535 0.5379 0.075 Uiso 1 1 calc R . .
C44 C 0.5700(4) 0.7848(4) 0.5148(4) 0.0384(12) Uani 1 1 d . . .
H44 H 0.5302 0.7296 0.4529 0.046 Uiso 1 1 calc R . .
C45 C 0.6652(4) 0.7730(4) 0.5641(3) 0.0326(11) Uani 1 1 d . . .
C46 C 0.7042(5) 0.6759(4) 0.5147(4) 0.0448(14) Uani 1 1 d . . .
H46A H 0.6725 0.6450 0.4443 0.067 Uiso 1 1 calc R . .
H46B H 0.6809 0.6264 0.5382 0.067 Uiso 1 1 calc R . .
H46C H 0.7848 0.6926 0.5294 0.067 Uiso 1 1 calc R . .
C47 C 0.7241(4) 0.6558(4) 0.7254(3) 0.0333(11) Uani 1 1 d . . .
C48 C 0.6889(5) 0.5423(4) 0.6993(4) 0.0496(15) Uani 1 1 d . . .
H48A H 0.6107 0.5165 0.6638 0.074 Uiso 1 1 calc R . .
H48B H 0.7003 0.5345 0.7589 0.074 Uiso 1 1 calc R . .
H48C H 0.7328 0.5023 0.6584 0.074 Uiso 1 1 calc R . .
C49 C -0.0876(4) 0.3047(4) -0.3361(4) 0.0394(12) Uani 1 1 d . . .
H49A H -0.1181 0.2596 -0.4069 0.047 Uiso 1 1 calc R . .
H49B H -0.0266 0.2776 -0.3127 0.047 Uiso 1 1 calc R . .
C50 C 0.6433(7) 0.5854(8) 0.1966(8) 0.107(3) Uani 1 1 d . . .
H50A H 0.6444 0.6606 0.2271 0.129 Uiso 1 1 calc R A 3
H50B H 0.6320 0.5596 0.1256 0.129 Uiso 1 1 calc R A 3
N1 N 0.2341(3) 0.1905(3) -0.1360(3) 0.0275(9) Uani 1 1 d . B .
N2 N 0.0622(3) 0.1586(3) -0.2516(3) 0.0242(8) Uani 1 1 d . . .
N3 N 0.1261(3) -0.0014(3) -0.2972(2) 0.0251(8) Uani 1 1 d . B .
N4 N 0.1495(3) -0.1663(3) -0.4142(3) 0.0281(9) Uani 1 1 d . . .
N5 N 0.3186(3) -0.0870(3) -0.2816(3) 0.0269(8) Uani 1 1 d . B .
N6 N 1.0233(3) 0.8088(3) 0.7726(3) 0.0263(8) Uani 1 1 d . . .
N7 N 1.0845(3) 0.9793(3) 0.9139(3) 0.0273(9) Uani 1 1 d . . .
N8 N 0.9187(3) 0.9790(3) 0.8057(3) 0.0256(8) Uani 1 1 d . . .
N9 N 0.7518(3) 1.0331(3) 0.7695(3) 0.0311(9) Uani 1 1 d . . .
N10 N 0.7259(3) 0.8501(3) 0.6539(3) 0.0283(9) Uani 1 1 d . . .
O1 O 0.4421(3) 0.1386(3) -0.1726(2) 0.0386(9) Uani 1 1 d . B .
O2 O 0.393(3) 0.193(2) -0.285(3) 0.071(10) Uani 0.34(12) 1 d P B 1
O2' O 0.412(3) 0.174(3) -0.2943(16) 0.097(7) Uani 0.66(12) 1 d P B 2
O3 O 0.8034(3) 0.6741(2) 0.6903(2) 0.0323(8) Uani 1 1 d . . .
O4 O 0.6795(3) 0.7196(3) 0.7755(3) 0.0482(10) Uani 1 1 d . . .
Pd1 Pd 0.28023(3) 0.05801(3) -0.22057(2) 0.02488(11) Uani 1 1 d . . .
Pd2 Pd 0.86687(3) 0.82797(3) 0.72765(2) 0.02519(11) Uani 1 1 d . . .
Cl1 Cl -0.19027(15) 0.30028(14) -0.27700(13) 0.0689(5) Uani 1 1 d . . .
Cl2 Cl -0.0362(2) 0.43214(15) -0.3145(2) 0.0956(7) Uani 1 1 d . . .
Cl3 Cl 0.7657(2) 0.56203(19) 0.24798(19) 0.1004(7) Uani 1 1 d . C .
Cl4 Cl 0.5427(4) 0.5182(5) 0.2202(4) 0.105(2) Uani 0.476(7) 1 d P C 3
Cl4' Cl 0.5523(5) 0.4967(5) 0.0939(8) 0.196(6) Uani 0.524(7) 1 d P C 4
O5 O 0.7284(8) 0.9314(8) 0.9125(8) 0.055(4) Uani 0.422(13) 1 d PD . .
H51A H 0.710(11) 0.861(5) 0.861(8) 0.065 Uiso 0.422(13) 1 d PD . .
H51B H 0.800(6) 0.940(10) 0.950(9) 0.065 Uiso 0.422(13) 1 d PD . .
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'
Cl Cl 0.1484 0.1585 '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
N1 C2 C3 120.0(5) . . ?
N1 C2 C1 119.5(5) . . ?
C3 C2 C1 120.4(5) . . ?
C4 C3 C2 122.5(5) . . ?
C3 C4 C6 116.2(5) . . ?
C3 C4 C5 121.7(5) . . ?
C6 C4 C5 122.1(5) . . ?
C4 C6 C7 120.8(5) . . ?
N1 C7 N2 123.8(4) . . ?
N1 C7 C6 121.7(4) . . ?
N2 C7 C6 114.4(4) . . ?
N2 C8 N3 130.9(4) . . ?
N2 C8 C9 121.2(4) . . ?
N3 C8 C9 107.7(4) . . ?
C14 C9 C10 122.1(4) . . ?
C14 C9 C8 106.9(4) . . ?
C10 C9 C8 130.9(4) . . ?
C9 C10 C11 116.6(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 C13 121.3(4) . . ?
C12 C13 C14 117.0(4) . . ?
C9 C14 C13 121.4(4) . . ?
C9 C14 C15 107.2(4) . . ?
C13 C14 C15 131.4(4) . . ?
N4 C15 N3 130.2(4) . . ?
N4 C15 C14 122.0(4) . . ?
N3 C15 C14 107.7(4) . . ?
N5 C16 N4 124.9(4) . . ?
N5 C16 C17 121.2(4) . . ?
N4 C16 C17 114.0(4) . . ?
C18 C17 C16 121.7(5) . . ?
C17 C18 C20 116.5(5) . . ?
C17 C18 C19 122.2(5) . . ?
C20 C18 C19 121.2(5) . . ?
C21 C20 C18 120.9(5) . . ?
N5 C21 C20 122.6(5) . . ?
N5 C21 C22 120.2(5) . . ?
C20 C21 C22 117.1(5) . . ?
O2' C23 O1 126.3(9) . . ?
O2' C23 O2 17(3) . . ?
O1 C23 O2 122.5(16) . . ?
O2' C23 C24 119.3(11) . . ?
O1 C23 C24 113.9(5) . . ?
O2 C23 C24 122.5(14) . . ?
C27 C26 N6 121.5(5) . . ?
C27 C26 C25 118.9(5) . . ?
N6 C26 C25 119.5(5) . . ?
C26 C27 C28 121.4(5) . . ?
C30 C28 C27 116.4(5) . . ?
C30 C28 C29 121.7(5) . . ?
C27 C28 C29 121.9(5) . . ?
C28 C30 C31 121.9(5) . . ?
N6 C31 N7 123.9(4) . . ?
N6 C31 C30 121.1(4) . . ?
N7 C31 C30 115.0(4) . . ?
N7 C32 N8 130.6(4) . . ?
N7 C32 C33 121.9(4) . . ?
N8 C32 C33 107.5(4) . . ?
C38 C33 C34 120.9(4) . . ?
C38 C33 C32 107.5(4) . . ?
C34 C33 C32 131.5(4) . . ?
C35 C34 C33 117.8(5) . . ?
C34 C35 C36 121.3(4) . . ?
C35 C36 C37 121.1(5) . . ?
C38 C37 C36 117.2(5) . . ?
C33 C38 C37 121.8(4) . . ?
C33 C38 C39 106.8(4) . . ?
C37 C38 C39 131.4(4) . . ?
N9 C39 N8 129.8(4) . . ?
N9 C39 C38 121.6(4) . . ?
N8 C39 C38 108.4(4) . . ?
N10 C40 C41 121.6(4) . . ?
N10 C40 N9 125.2(4) . . ?
C41 C40 N9 113.2(4) . . ?
C42 C41 C40 121.9(5) . . ?
C41 C42 C44 115.8(5) . . ?
C41 C42 C43 122.2(5) . . ?
C44 C42 C43 122.0(5) . . ?
C42 C44 C45 122.2(5) . . ?
N10 C45 C44 121.3(5) . . ?
N10 C45 C46 120.6(5) . . ?
C44 C45 C46 118.0(4) . . ?
O4 C47 O3 126.5(5) . . ?
O4 C47 C48 120.5(5) . . ?
O3 C47 C48 113.0(5) . . ?
Cl1 C49 Cl2 111.2(3) . . ?
Cl4' C50 Cl4 68.9(5) . . ?
Cl4' C50 Cl3 123.3(7) . . ?
Cl4 C50 Cl3 104.2(6) . . ?
C7 N1 C2 117.6(4) . . ?
C7 N1 Pd1 124.0(3) . . ?
C2 N1 Pd1 118.4(3) . . ?
C8 N2 C7 123.7(4) . . ?
C8 N3 C15 109.4(4) . . ?
C8 N3 Pd1 121.5(3) . . ?
C15 N3 Pd1 121.3(3) . . ?
C15 N4 C16 125.6(4) . . ?
C21 N5 C16 116.8(4) . . ?
C21 N5 Pd1 121.2(3) . . ?
C16 N5 Pd1 121.9(3) . . ?
C26 N6 C31 117.1(4) . . ?
C26 N6 Pd2 120.3(3) . . ?
C31 N6 Pd2 122.5(3) . . ?
C32 N7 C31 125.3(4) . . ?
C39 N8 C32 109.0(4) . . ?
C39 N8 Pd2 123.4(3) . . ?
C32 N8 Pd2 120.1(3) . . ?
C39 N9 C40 124.8(4) . . ?
C40 N10 C45 116.7(4) . . ?
C40 N10 Pd2 123.0(3) . . ?
C45 N10 Pd2 120.2(3) . . ?
C23 O1 Pd1 113.7(3) . . ?
C47 O3 Pd2 117.1(3) . . ?
N3 Pd1 N1 88.64(15) . . ?
N3 Pd1 O1 161.30(15) . . ?
N1 Pd1 O1 90.49(14) . . ?
N3 Pd1 N5 91.25(15) . . ?
N1 Pd1 N5 166.22(15) . . ?
O1 Pd1 N5 93.97(15) . . ?
N8 Pd2 N6 90.14(16) . . ?
N8 Pd2 O3 160.24(13) . . ?
N6 Pd2 O3 89.22(14) . . ?
N8 Pd2 N10 89.49(15) . . ?
N6 Pd2 N10 165.01(14) . . ?
O3 Pd2 N10 96.12(14) . . ?
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
C1 C2 1.498(8) . ?
C2 N1 1.378(6) . ?
C2 C3 1.384(8) . ?
C3 C4 1.380(8) . ?
C4 C6 1.382(7) . ?
C4 C5 1.495(8) . ?
C6 C7 1.397(7) . ?
C7 N1 1.349(6) . ?
C7 N2 1.387(6) . ?
C8 N2 1.289(6) . ?
C8 N3 1.374(6) . ?
C8 C9 1.484(6) . ?
C9 C14 1.376(6) . ?
C9 C10 1.378(7) . ?
C10 C11 1.396(6) . ?
C11 C12 1.383(7) . ?
C12 C13 1.388(7) . ?
C13 C14 1.389(6) . ?
C14 C15 1.479(6) . ?
C15 N4 1.294(6) . ?
C15 N3 1.377(6) . ?
C16 N5 1.372(6) . ?
C16 N4 1.383(6) . ?
C16 C17 1.391(7) . ?
C17 C18 1.379(7) . ?
C18 C20 1.386(7) . ?
C18 C19 1.504(8) . ?
C20 C21 1.378(7) . ?
C21 N5 1.365(6) . ?
C21 C22 1.508(7) . ?
C23 O2' 1.167(19) . ?
C23 O1 1.267(7) . ?
C23 O2 1.28(3) . ?
C23 C24 1.518(7) . ?
C25 C26 1.500(7) . ?
C26 C27 1.371(7) . ?
C26 N6 1.372(6) . ?
C27 C28 1.395(8) . ?
C28 C30 1.367(7) . ?
C28 C29 1.505(8) . ?
C30 C31 1.382(7) . ?
C31 N6 1.374(6) . ?
C31 N7 1.382(6) . ?
C32 N7 1.289(6) . ?
C32 N8 1.401(6) . ?
C32 C33 1.475(6) . ?
C33 C38 1.382(7) . ?
C33 C34 1.386(6) . ?
C34 C35 1.382(7) . ?
C35 C36 1.389(7) . ?
C36 C37 1.389(7) . ?
C37 C38 1.386(7) . ?
C38 C39 1.484(6) . ?
C39 N9 1.283(6) . ?
C39 N8 1.367(6) . ?
C40 N10 1.363(6) . ?
C40 C41 1.390(7) . ?
C40 N9 1.390(6) . ?
C41 C42 1.371(7) . ?
C42 C44 1.379(8) . ?
C42 C43 1.503(7) . ?
C44 C45 1.380(7) . ?
C45 N10 1.373(6) . ?
C45 C46 1.494(7) . ?
C47 O4 1.217(6) . ?
C47 O3 1.286(6) . ?
C47 C48 1.511(7) . ?
C49 Cl1 1.747(5) . ?
C49 Cl2 1.755(6) . ?
C50 Cl4' 1.667(11) . ?
C50 Cl4 1.707(11) . ?
C50 Cl3 1.754(10) . ?
N1 Pd1 2.056(4) . ?
N3 Pd1 1.960(4) . ?
N5 Pd1 2.081(4) . ?
N6 Pd2 2.071(4) . ?
N8 Pd2 1.959(4) . ?
N10 Pd2 2.082(4) . ?
O1 Pd1 2.059(3) . ?
O3 Pd2 2.072(3) . ?
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
N1 C2 C3 C4 4.4(8) . . . . ?
C1 C2 C3 C4 -171.6(5) . . . . ?
C2 C3 C4 C6 3.6(8) . . . . ?
C2 C3 C4 C5 -179.9(5) . . . . ?
C3 C4 C6 C7 -3.9(7) . . . . ?
C5 C4 C6 C7 179.6(5) . . . . ?
C4 C6 C7 N1 -4.0(7) . . . . ?
C4 C6 C7 N2 174.0(4) . . . . ?
N2 C8 C9 C14 170.4(4) . . . . ?
N3 C8 C9 C14 -5.4(4) . . . . ?
N2 C8 C9 C10 -9.7(7) . . . . ?
N3 C8 C9 C10 174.6(4) . . . . ?
C14 C9 C10 C11 -1.9(6) . . . . ?
C8 C9 C10 C11 178.2(4) . . . . ?
C9 C10 C11 C12 1.5(7) . . . . ?
C10 C11 C12 C13 0.0(7) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 -179.2(4) . . . . ?
C10 C9 C14 C15 179.2(4) . . . . ?
C8 C9 C14 C15 -0.8(4) . . . . ?
C12 C13 C14 C9 0.7(6) . . . . ?
C12 C13 C14 C15 -177.2(4) . . . . ?
C9 C14 C15 N4 -170.3(4) . . . . ?
C13 C14 C15 N4 7.9(7) . . . . ?
C9 C14 C15 N3 6.7(4) . . . . ?
C13 C14 C15 N3 -175.1(4) . . . . ?
N5 C16 C17 C18 2.1(7) . . . . ?
N4 C16 C17 C18 -176.7(4) . . . . ?
C16 C17 C18 C20 2.6(7) . . . . ?
C16 C17 C18 C19 178.2(5) . . . . ?
C17 C18 C20 C21 -2.7(7) . . . . ?
C19 C18 C20 C21 -178.4(5) . . . . ?
C18 C20 C21 N5 -1.8(8) . . . . ?
C18 C20 C21 C22 174.1(5) . . . . ?
N6 C26 C27 C28 -2.1(7) . . . . ?
C25 C26 C27 C28 173.6(5) . . . . ?
C26 C27 C28 C30 -4.3(7) . . . . ?
C26 C27 C28 C29 176.3(5) . . . . ?
C27 C28 C30 C31 4.4(7) . . . . ?
C29 C28 C30 C31 -176.2(5) . . . . ?
C28 C30 C31 N6 1.9(7) . . . . ?
C28 C30 C31 N7 -176.4(4) . . . . ?
N7 C32 C33 C38 -174.2(4) . . . . ?
N8 C32 C33 C38 4.3(5) . . . . ?
N7 C32 C33 C34 1.2(7) . . . . ?
N8 C32 C33 C34 179.7(4) . . . . ?
C38 C33 C34 C35 -1.7(6) . . . . ?
C32 C33 C34 C35 -176.7(4) . . . . ?
C33 C34 C35 C36 0.1(7) . . . . ?
C34 C35 C36 C37 0.7(8) . . . . ?
C35 C36 C37 C38 0.2(7) . . . . ?
C34 C33 C38 C37 2.7(7) . . . . ?
C32 C33 C38 C37 178.7(4) . . . . ?
C34 C33 C38 C39 -175.0(4) . . . . ?
C32 C33 C38 C39 1.0(5) . . . . ?
C36 C37 C38 C33 -1.8(7) . . . . ?
C36 C37 C38 C39 175.2(5) . . . . ?
C33 C38 C39 N9 170.3(4) . . . . ?
C37 C38 C39 N9 -7.1(7) . . . . ?
C33 C38 C39 N8 -6.1(5) . . . . ?
C37 C38 C39 N8 176.5(5) . . . . ?
N10 C40 C41 C42 -5.3(7) . . . . ?
N9 C40 C41 C42 173.9(4) . . . . ?
C40 C41 C42 C44 -0.6(7) . . . . ?
C40 C41 C42 C43 -178.2(5) . . . . ?
C41 C42 C44 C45 3.1(7) . . . . ?
C43 C42 C44 C45 -179.3(5) . . . . ?
C42 C44 C45 N10 0.1(7) . . . . ?
C42 C44 C45 C46 -176.6(5) . . . . ?
N2 C7 N1 C2 -165.9(4) . . . . ?
C6 C7 N1 C2 11.9(6) . . . . ?
N2 C7 N1 Pd1 14.0(6) . . . . ?
C6 C7 N1 Pd1 -168.2(3) . . . . ?
C3 C2 N1 C7 -12.0(7) . . . . ?
C1 C2 N1 C7 164.0(5) . . . . ?
C3 C2 N1 Pd1 168.1(4) . . . . ?
C1 C2 N1 Pd1 -15.9(6) . . . . ?
N3 C8 N2 C7 -7.2(7) . . . . ?
C9 C8 N2 C7 178.2(4) . . . . ?
N1 C7 N2 C8 7.7(7) . . . . ?
C6 C7 N2 C8 -170.2(4) . . . . ?
N2 C8 N3 C15 -165.4(4) . . . . ?
C9 C8 N3 C15 9.8(4) . . . . ?
N2 C8 N3 Pd1 -15.8(6) . . . . ?
C9 C8 N3 Pd1 159.4(3) . . . . ?
N4 C15 N3 C8 166.4(4) . . . . ?
C14 C15 N3 C8 -10.3(4) . . . . ?
N4 C15 N3 Pd1 16.7(6) . . . . ?
C14 C15 N3 Pd1 -160.0(3) . . . . ?
N3 C15 N4 C16 4.4(7) . . . . ?
C14 C15 N4 C16 -179.4(4) . . . . ?
N5 C16 N4 C15 -11.1(7) . . . . ?
C17 C16 N4 C15 167.7(4) . . . . ?
C20 C21 N5 C16 6.4(7) . . . . ?
C22 C21 N5 C16 -169.4(5) . . . . ?
C20 C21 N5 Pd1 -177.6(4) . . . . ?
C22 C21 N5 Pd1 6.6(6) . . . . ?
N4 C16 N5 C21 172.2(4) . . . . ?
C17 C16 N5 C21 -6.5(6) . . . . ?
N4 C16 N5 Pd1 -3.8(6) . . . . ?
C17 C16 N5 Pd1 177.5(3) . . . . ?
C27 C26 N6 C31 8.3(6) . . . . ?
C25 C26 N6 C31 -167.4(4) . . . . ?
C27 C26 N6 Pd2 -168.6(3) . . . . ?
C25 C26 N6 Pd2 15.7(6) . . . . ?
N7 C31 N6 C26 169.9(4) . . . . ?
C30 C31 N6 C26 -8.2(6) . . . . ?
N7 C31 N6 Pd2 -13.3(6) . . . . ?
C30 C31 N6 Pd2 168.6(3) . . . . ?
N8 C32 N7 C31 3.4(7) . . . . ?
C33 C32 N7 C31 -178.4(4) . . . . ?
N6 C31 N7 C32 -6.3(7) . . . . ?
C30 C31 N7 C32 171.9(4) . . . . ?
N9 C39 N8 C32 -167.1(5) . . . . ?
C38 C39 N8 C32 8.9(5) . . . . ?
N9 C39 N8 Pd2 -17.5(6) . . . . ?
C38 C39 N8 Pd2 158.5(3) . . . . ?
N7 C32 N8 C39 170.1(4) . . . . ?
C33 C32 N8 C39 -8.3(4) . . . . ?
N7 C32 N8 Pd2 19.3(6) . . . . ?
C33 C32 N8 Pd2 -159.1(3) . . . . ?
N8 C39 N9 C40 -2.1(8) . . . . ?
C38 C39 N9 C40 -177.6(4) . . . . ?
N10 C40 N9 C39 8.5(7) . . . . ?
C41 C40 N9 C39 -170.7(4) . . . . ?
C41 C40 N10 C45 8.4(6) . . . . ?
N9 C40 N10 C45 -170.7(4) . . . . ?
C41 C40 N10 Pd2 -176.1(3) . . . . ?
N9 C40 N10 Pd2 4.8(6) . . . . ?
C44 C45 N10 C40 -5.9(6) . . . . ?
C46 C45 N10 C40 170.8(4) . . . . ?
C44 C45 N10 Pd2 178.4(3) . . . . ?
C46 C45 N10 Pd2 -4.9(6) . . . . ?
O2' C23 O1 Pd1 -12(4) . . . . ?
O2 C23 O1 Pd1 9(2) . . . . ?
C24 C23 O1 Pd1 176.9(4) . . . . ?
O4 C47 O3 Pd2 3.0(7) . . . . ?
C48 C47 O3 Pd2 -176.2(3) . . . . ?
C8 N3 Pd1 N1 25.7(3) . . . . ?
C15 N3 Pd1 N1 171.7(3) . . . . ?
C8 N3 Pd1 O1 -61.8(6) . . . . ?
C15 N3 Pd1 O1 84.2(6) . . . . ?
C8 N3 Pd1 N5 -168.1(3) . . . . ?
C15 N3 Pd1 N5 -22.0(3) . . . . ?
C7 N1 Pd1 N3 -26.0(3) . . . . ?
C2 N1 Pd1 N3 153.9(4) . . . . ?
C7 N1 Pd1 O1 135.4(3) . . . . ?
C2 N1 Pd1 O1 -44.8(4) . . . . ?
C7 N1 Pd1 N5 -115.7(6) . . . . ?
C2 N1 Pd1 N5 64.2(7) . . . . ?
C23 O1 Pd1 N3 1.8(7) . . . . ?
C23 O1 Pd1 N1 -85.4(4) . . . . ?
C23 O1 Pd1 N5 107.7(4) . . . . ?
C21 N5 Pd1 N3 -159.1(4) . . . . ?
C16 N5 Pd1 N3 16.8(3) . . . . ?
C21 N5 Pd1 N1 -69.7(7) . . . . ?
C16 N5 Pd1 N1 106.2(6) . . . . ?
C21 N5 Pd1 O1 38.9(4) . . . . ?
C16 N5 Pd1 O1 -145.3(3) . . . . ?
C39 N8 Pd2 N6 -173.4(3) . . . . ?
C32 N8 Pd2 N6 -27.0(3) . . . . ?
C39 N8 Pd2 O3 -85.3(5) . . . . ?
C32 N8 Pd2 O3 61.1(6) . . . . ?
C39 N8 Pd2 N10 21.6(3) . . . . ?
C32 N8 Pd2 N10 168.0(3) . . . . ?
C26 N6 Pd2 N8 -157.7(3) . . . . ?
C31 N6 Pd2 N8 25.5(3) . . . . ?
C26 N6 Pd2 O3 42.0(3) . . . . ?
C31 N6 Pd2 O3 -134.7(3) . . . . ?
C26 N6 Pd2 N10 -69.2(7) . . . . ?
C31 N6 Pd2 N10 114.1(6) . . . . ?
C47 O3 Pd2 N8 39.2(6) . . . . ?
C47 O3 Pd2 N6 127.4(3) . . . . ?
C47 O3 Pd2 N10 -66.6(3) . . . . ?
C40 N10 Pd2 N8 -16.2(3) . . . . ?
C45 N10 Pd2 N8 159.2(3) . . . . ?
C40 N10 Pd2 N6 -104.9(6) . . . . ?
C45 N10 Pd2 N6 70.6(7) . . . . ?
C40 N10 Pd2 O3 144.8(3) . . . . ?
C45 N10 Pd2 O3 -39.8(3) . . . . ?
