#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:45:25 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179988 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/82/7028234.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_7028234
loop_
_publ_author_name
'Abellán-López, Antonio'
'Chicote, María-Teresa'
'Bautista, Delia'
'Vicente, José'
_publ_section_title
;
 Cyclopalladated complexes derived from benzamidoxime.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              592
_journal_page_last               598
_journal_paper_doi               10.1039/c3dt51867a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C43 H53 Cl N6 O5 Pd2'
_chemical_formula_weight         982.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.104(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9442(11)
_cell_length_b                   21.3161(9)
_cell_length_c                   20.3264(8)
_cell_measurement_reflns_used    9302
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.51
_cell_measurement_theta_min      3.98
_cell_volume                     9625.0(7)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_data_collection       'APEX2 2013.2 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'w and phi scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance microfocus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            84208
_diffrn_reflns_theta_full        66.87
_diffrn_reflns_theta_max         66.87
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    6.907
_exptl_absorpt_correction_T_max  0.2058
_exptl_absorpt_correction_T_min  0.0733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4016
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         2.882
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8527
_refine_ls_number_restraints     505
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0703
_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)+(0.0856P)²+56.7714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1754
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                7381
_reflns_number_total             8527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51867a.txt
_cod_data_source_block           h5b_a_cu_sq
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7028234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pd1 Pd 0.079565(19) 0.67314(2) 0.27343(2) 0.05413(17) Uani 1 1 d . . .
N1 N 0.1303(2) 0.6978(2) 0.3842(3) 0.0531(11) Uani 1 1 d U . .
N3 N 0.0312(2) 0.6505(3) 0.1580(3) 0.0599(12) Uani 1 1 d U . .
N4 N 0.0541(2) 0.7612(3) 0.2213(3) 0.0566(12) Uani 1 1 d U . .
C1 C 0.0937(3) 0.5891(3) 0.3242(3) 0.0597(14) Uani 1 1 d U . .
C2 C 0.1279(3) 0.5925(3) 0.4058(3) 0.0553(13) Uani 1 1 d U . .
C3 C 0.1365(3) 0.5403(3) 0.4514(4) 0.0659(16) Uani 1 1 d U . .
H3 H 0.1592 0.5440 0.5058 0.079 Uiso 1 1 calc R . .
C4 C 0.1123(3) 0.4834(4) 0.4180(4) 0.0725(17) Uani 1 1 d U . .
H4 H 0.1185 0.4475 0.4490 0.087 Uiso 1 1 calc R . .
C5 C 0.0787(4) 0.4785(4) 0.3385(4) 0.0764(18) Uani 1 1 d U . .
H5 H 0.0618 0.4393 0.3152 0.092 Uiso 1 1 calc R . .
C6 C 0.0695(3) 0.5307(3) 0.2927(4) 0.0651(15) Uani 1 1 d U . .
H6 H 0.0460 0.5263 0.2385 0.078 Uiso 1 1 calc R . .
C7 C 0.1489(3) 0.6557(3) 0.4367(3) 0.0550(13) Uani 1 1 d U . .
C11 C 0.0319(3) 0.5960(4) 0.1255(4) 0.0719(18) Uani 1 1 d U . .
H11 H 0.0551 0.5624 0.1580 0.086 Uiso 1 1 calc R . .
C12 C 0.0005(3) 0.5865(4) 0.0469(4) 0.0740(18) Uani 1 1 d U . .
H12 H 0.0036 0.5473 0.0270 0.089 Uiso 1 1 calc R . .
C13 C -0.0355(3) 0.6331(4) -0.0032(4) 0.0665(16) Uani 1 1 d U A .
C14 C -0.0357(3) 0.6879(3) 0.0306(3) 0.0593(14) Uani 1 1 d U . .
H14 H -0.0604 0.7212 -0.0012 0.071 Uiso 1 1 calc R . .
C15 C -0.0011(3) 0.6979(3) 0.1103(3) 0.0542(13) Uani 1 1 d U . .
C16 C 0.0101(3) 0.7592(3) 0.1465(3) 0.0576(14) Uani 1 1 d U . .
C17 C -0.0164(3) 0.8149(3) 0.1052(3) 0.0598(14) Uani 1 1 d U . .
H17 H -0.0489 0.8126 0.0534 0.072 Uiso 1 1 calc R . .
C18 C 0.0043(3) 0.8723(3) 0.1390(3) 0.0583(13) Uani 1 1 d U . .
C19 C 0.0502(3) 0.8742(3) 0.2163(3) 0.0635(15) Uani 1 1 d U . .
H19 H 0.0660 0.9129 0.2422 0.076 Uiso 1 1 calc R . .
C20 C 0.0721(3) 0.8161(3) 0.2543(3) 0.0573(14) Uani 1 1 d U . .
H20 H 0.1019 0.8170 0.3074 0.069 Uiso 1 1 calc R . .
C21 C -0.0681(3) 0.6249(3) -0.0904(4) 0.0753(19) Uani 1 1 d DU . .
C22 C -0.1089(5) 0.5658(5) -0.1133(7) 0.076(3) Uiso 0.711(15) 1 d PDU A 1
H22A H -0.1401 0.5723 -0.1006 0.114 Uiso 0.711(15) 1 calc PR A 1
H22B H -0.0845 0.5293 -0.0852 0.114 Uiso 0.711(15) 1 calc PR A 1
H22C H -0.1279 0.5585 -0.1687 0.114 Uiso 0.711(15) 1 calc PR A 1
C23 C -0.0210(4) 0.6137(5) -0.1113(6) 0.072(3) Uiso 0.711(15) 1 d PDU A 1
H23A H 0.0032 0.5770 -0.0834 0.108 Uiso 0.711(15) 1 calc PR A 1
H23B H 0.0051 0.6506 -0.0975 0.108 Uiso 0.711(15) 1 calc PR A 1
H23C H -0.0407 0.6062 -0.1667 0.108 Uiso 0.711(15) 1 calc PR A 1
C24 C -0.1068(5) 0.6808(5) -0.1338(7) 0.074(3) Uiso 0.711(15) 1 d PDU A 1
H24A H -0.1372 0.6874 -0.1196 0.110 Uiso 0.711(15) 1 calc PR A 1
H24B H -0.1269 0.6730 -0.1892 0.110 Uiso 0.711(15) 1 calc PR A 1
H24C H -0.0815 0.7183 -0.1208 0.110 Uiso 0.711(15) 1 calc PR A 1
C22' C -0.0670(18) 0.5637(18) -0.116(2) 0.111(11) Uiso 0.289(15) 1 d PU A 2
H22D H -0.0276 0.5447 -0.0815 0.166 Uiso 0.289(15) 1 calc PR A 2
H22E H -0.0743 0.5655 -0.1681 0.166 Uiso 0.289(15) 1 calc PR A 2
H22F H -0.0984 0.5384 -0.1154 0.166 Uiso 0.289(15) 1 calc PR A 2
C23' C -0.0235(11) 0.6623(12) -0.1158(15) 0.067(7) Uiso 0.289(15) 1 d PU A 2
H23D H 0.0164 0.6428 -0.0898 0.101 Uiso 0.289(15) 1 calc PR A 2
H23E H -0.0198 0.7066 -0.1009 0.101 Uiso 0.289(15) 1 calc PR A 2
H23F H -0.0414 0.6593 -0.1716 0.101 Uiso 0.289(15) 1 calc PR A 2
C24' C -0.1241(11) 0.6570(12) -0.1331(13) 0.057(6) Uiso 0.289(15) 1 d PU A 2
H24D H -0.1201 0.6994 -0.1124 0.086 Uiso 0.289(15) 1 calc PR A 2
H24E H -0.1552 0.6341 -0.1293 0.086 Uiso 0.289(15) 1 calc PR A 2
H24F H -0.1355 0.6596 -0.1872 0.086 Uiso 0.289(15) 1 calc PR A 2
C25 C -0.0195(3) 0.9338(4) 0.0955(3) 0.0648(15) Uani 1 1 d U . .
C26 C -0.0461(4) 0.9737(4) 0.1339(4) 0.0749(18) Uani 1 1 d U . .
H26A H -0.0794 0.9510 0.1327 0.112 Uiso 1 1 calc R . .
H26B H -0.0610 1.0135 0.1062 0.112 Uiso 1 1 calc R . .
H26C H -0.0149 0.9822 0.1874 0.112 Uiso 1 1 calc R . .
C27 C 0.0329(3) 0.9685(4) 0.0983(4) 0.078(2) Uani 1 1 d U . .
H27A H 0.0181 1.0070 0.0678 0.116 Uiso 1 1 calc R . .
H27B H 0.0516 0.9416 0.0772 0.116 Uiso 1 1 calc R . .
H27C H 0.0627 0.9792 0.1517 0.116 Uiso 1 1 calc R . .
C28 C -0.0691(3) 0.9222(3) 0.0107(3) 0.0617(15) Uani 1 1 d U . .
H28A H -0.1035 0.9012 0.0087 0.093 Uiso 1 1 calc R . .
H28B H -0.0531 0.8957 -0.0140 0.093 Uiso 1 1 calc R . .
H28C H -0.0822 0.9625 -0.0163 0.093 Uiso 1 1 calc R . .
Pd2 Pd 0.200251(19) 0.76177(2) 0.52369(2) 0.05063(16) Uani 1 1 d . . .
O1 O 0.14906(19) 0.75855(19) 0.4105(2) 0.0546(10) Uani 1 1 d U . .
N2 N 0.1820(2) 0.6717(2) 0.5114(3) 0.0536(11) Uani 1 1 d DU . .
H02 H 0.189(2) 0.6402(16) 0.540(2) 0.028(12) Uiso 1 1 d D . .
N5 N 0.2138(2) 0.8558(2) 0.5346(3) 0.0532(11) Uani 1 1 d U . .
N6 N 0.2477(2) 0.7698(2) 0.6386(3) 0.0532(11) Uani 1 1 d U . .
C31 C 0.2001(3) 0.8960(3) 0.4776(3) 0.0562(13) Uani 1 1 d U . .
H31 H 0.1851 0.8799 0.4273 0.067 Uiso 1 1 calc R . .
C32 C 0.2069(3) 0.9593(3) 0.4887(3) 0.0553(13) Uani 1 1 d U . .
H32 H 0.1975 0.9859 0.4464 0.066 Uiso 1 1 calc R . .
C33 C 0.2272(3) 0.9859(3) 0.5605(3) 0.0564(13) Uani 1 1 d U . .
C34 C 0.2434(3) 0.9415(3) 0.6207(3) 0.0546(13) Uani 1 1 d U . .
H34 H 0.2588 0.9563 0.6716 0.066 Uiso 1 1 calc R . .
C35 C 0.2374(3) 0.8784(3) 0.6069(3) 0.0517(12) Uani 1 1 d U . .
C36 C 0.2557(3) 0.8290(3) 0.6657(3) 0.0519(12) Uani 1 1 d U . .
C37 C 0.2795(3) 0.8413(3) 0.7436(3) 0.0566(13) Uani 1 1 d U . .
H37 H 0.2831 0.8834 0.7610 0.068 Uiso 1 1 calc R . .
C38 C 0.2978(3) 0.7921(3) 0.7958(3) 0.0563(13) Uani 1 1 d U . .
C39 C 0.2916(3) 0.7315(3) 0.7664(3) 0.0571(14) Uani 1 1 d U . .
H39 H 0.3048 0.6964 0.8001 0.069 Uiso 1 1 calc R . .
C40 C 0.2667(3) 0.7228(3) 0.6899(3) 0.0551(13) Uani 1 1 d U . .
H40 H 0.2624 0.6811 0.6714 0.066 Uiso 1 1 calc R . .
C41 C 0.2292(3) 1.0561(3) 0.5741(3) 0.0593(14) Uani 1 1 d U . .
C42 C 0.1688(3) 1.0754(3) 0.5640(4) 0.0679(16) Uani 1 1 d U . .
H42A H 0.1362 1.0639 0.5123 0.102 Uiso 1 1 calc R . .
H42B H 0.1684 1.1209 0.5709 0.102 Uiso 1 1 calc R . .
H42C H 0.1630 1.0538 0.6023 0.102 Uiso 1 1 calc R . .
C43 C 0.2801(3) 1.0744(3) 0.6560(4) 0.0655(16) Uani 1 1 d U . .
H43A H 0.2702 1.0591 0.6937 0.098 Uiso 1 1 calc R . .
H43B H 0.2844 1.1201 0.6598 0.098 Uiso 1 1 calc R . .
H43C H 0.3181 1.0554 0.6665 0.098 Uiso 1 1 calc R . .
C44 C 0.2389(4) 1.0919(4) 0.5162(4) 0.0748(18) Uani 1 1 d U . .
H44A H 0.2746 1.0754 0.5172 0.112 Uiso 1 1 calc R . .
H44B H 0.2448 1.1366 0.5297 0.112 Uiso 1 1 calc R . .
H44C H 0.2036 1.0868 0.4645 0.112 Uiso 1 1 calc R . .
C45 C 0.3210(3) 0.8017(3) 0.8820(3) 0.0648(15) Uani 1 1 d U . .
C46 C 0.2737(4) 0.7726(4) 0.8973(4) 0.0780(19) Uani 1 1 d U . .
H46A H 0.2694 0.7278 0.8847 0.117 Uiso 1 1 calc R . .
H46B H 0.2350 0.7937 0.8653 0.117 Uiso 1 1 calc R . .
H46C H 0.2868 0.7780 0.9516 0.117 Uiso 1 1 calc R . .
C47 C 0.3808(3) 0.7671(4) 0.9301(4) 0.0718(18) Uani 1 1 d U . .
H47A H 0.4108 0.7849 0.9200 0.108 Uiso 1 1 calc R . .
H47B H 0.3751 0.7225 0.9163 0.108 Uiso 1 1 calc R . .
H47C H 0.3946 0.7717 0.9847 0.108 Uiso 1 1 calc R . .
C48 C 0.3280(5) 0.8706(4) 0.9020(4) 0.102(3) Uani 1 1 d U . .
H48A H 0.3392 0.8757 0.9557 0.153 Uiso 1 1 calc R . .
H48B H 0.2899 0.8923 0.8685 0.153 Uiso 1 1 calc R . .
H48C H 0.3595 0.8886 0.8948 0.153 Uiso 1 1 calc R . .
Cl1 Cl 0.29464(7) 0.53325(8) 0.70504(8) 0.0655(4) Uani 1 1 d DU . .
O2 O 0.2503(2) 0.5623(3) 0.6355(3) 0.0892(16) Uani 1 1 d DU . .
O3 O 0.3192(2) 0.5816(2) 0.7630(3) 0.0830(15) Uani 1 1 d DU . .
O4 O 0.3414(2) 0.5084(2) 0.6953(3) 0.0756(13) Uani 1 1 d DU . .
O5 O 0.2699(3) 0.4865(3) 0.7284(4) 0.1000(19) Uani 1 1 d DU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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_3
C1 Pd1 N1 79.4(2) .
C1 Pd1 N3 102.6(2) .
N1 Pd1 N3 176.4(2) .
C1 Pd1 N4 172.1(2) .
N1 Pd1 N4 100.7(2) .
N3 Pd1 N4 77.7(2) .
C7 N1 O1 115.3(5) .
C7 N1 Pd1 119.8(4) .
O1 N1 Pd1 124.9(4) .
C11 N3 C15 117.0(5) .
C11 N3 Pd1 127.4(5) .
C15 N3 Pd1 115.3(4) .
C20 N4 C16 118.3(6) .
C20 N4 Pd1 127.5(4) .
C16 N4 Pd1 113.9(4) .
C6 C1 C2 116.2(6) .
C6 C1 Pd1 130.1(5) .
C2 C1 Pd1 113.2(5) .
C3 C2 C1 121.8(6) .
C3 C2 C7 123.6(5) .
C1 C2 C7 114.5(5) .
C4 C3 C2 120.1(6) .
C3 C4 C5 119.6(7) .
C4 C5 C6 120.5(7) .
C5 C6 C1 121.9(6) .
N1 C7 N2 120.5(6) .
N1 C7 C2 112.9(5) .
N2 C7 C2 126.5(6) .
N3 C11 C12 123.2(7) .
C11 C12 C13 121.0(7) .
C14 C13 C12 115.1(6) .
C14 C13 C21 122.7(6) .
C12 C13 C21 121.9(6) .
C13 C14 C15 123.1(6) .
N3 C15 C14 120.4(6) .
N3 C15 C16 114.9(5) .
C14 C15 C16 124.1(6) .
N4 C16 C17 120.8(6) .
N4 C16 C15 115.4(6) .
C17 C16 C15 123.2(5) .
C18 C17 C16 120.5(5) .
C17 C18 C19 118.5(6) .
C17 C18 C25 122.7(5) .
C19 C18 C25 118.8(6) .
C18 C19 C20 117.1(6) .
N4 C20 C19 124.6(5) .
C22' C21 C24' 115(2) .
C22' C21 C23 65.0(17) .
C24' C21 C23 128.6(12) .
C22' C21 C24 130.4(18) .
C24' C21 C24 26.6(9) .
C23 C21 C24 110.5(7) .
C22' C21 C13 115.3(17) .
C24' C21 C13 115.5(11) .
C23 C21 C13 107.6(7) .
C24 C21 C13 112.8(7) .
C22' C21 C22 43.8(16) .
C24' C21 C22 83.4(11) .
C23 C21 C22 108.2(6) .
C24 C21 C22 108.6(7) .
C13 C21 C22 108.9(7) .
C22' C21 C23' 100.3(19) .
C24' C21 C23' 103.2(14) .
C23 C21 C23' 37.4(9) .
C24 C21 C23' 78.6(10) .
C13 C21 C23' 104.2(10) .
C22 C21 C23' 139.3(11) .
C18 C25 C27 108.0(6) .
C18 C25 C26 109.7(5) .
C27 C25 C26 109.7(7) .
C18 C25 C28 111.4(6) .
C27 C25 C28 109.3(5) .
C26 C25 C28 108.7(5) .
N2 Pd2 O1 81.07(18) .
N2 Pd2 N6 101.2(2) .
O1 Pd2 N6 175.56(18) .
N2 Pd2 N5 176.5(2) .
O1 Pd2 N5 97.81(18) .
N6 Pd2 N5 79.65(19) .
N2 Pd2 Pd2 89.26(15) 7_566
O1 Pd2 Pd2 78.87(13) 7_566
N6 Pd2 Pd2 104.86(15) 7_566
N5 Pd2 Pd2 93.79(14) 7_566
N1 O1 Pd2 111.7(3) .
C7 N2 Pd2 111.3(4) .
C31 N5 C35 118.9(5) .
C31 N5 Pd2 125.9(4) .
C35 N5 Pd2 115.2(4) .
C40 N6 C36 117.6(5) .
C40 N6 Pd2 126.7(4) .
C36 N6 Pd2 115.4(4) .
N5 C31 C32 122.5(5) .
C31 C32 C33 121.6(6) .
C32 C33 C34 114.4(6) .
C32 C33 C41 123.5(5) .
C34 C33 C41 122.0(5) .
C35 C34 C33 121.7(5) .
N5 C35 C34 120.8(5) .
N5 C35 C36 113.6(5) .
C34 C35 C36 125.6(5) .
N6 C36 C37 121.6(6) .
N6 C36 C35 114.8(5) .
C37 C36 C35 123.6(5) .
C38 C37 C36 120.0(6) .
C37 C38 C39 117.0(5) .
C37 C38 C45 123.1(6) .
C39 C38 C45 119.8(5) .
C40 C39 C38 119.8(6) .
N6 C40 C39 123.8(6) .
C33 C41 C42 107.8(5) .
C33 C41 C44 110.8(5) .
C42 C41 C44 109.1(6) .
C33 C41 C43 111.9(5) .
C42 C41 C43 108.9(5) .
C44 C41 C43 108.2(6) .
C48 C45 C47 110.9(7) .
C48 C45 C46 109.5(7) .
C47 C45 C46 109.1(6) .
C48 C45 C38 110.9(5) .
C47 C45 C38 109.5(6) .
C46 C45 C38 106.9(6) .
O5 Cl1 O2 111.8(4) .
O5 Cl1 O4 110.7(4) .
O2 Cl1 O4 109.5(3) .
O5 Cl1 O3 108.6(3) .
O2 Cl1 O3 106.8(3) .
O4 Cl1 O3 109.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 2.004(7) .
Pd1 N1 2.005(5) .
Pd1 N3 2.066(5) .
Pd1 N4 2.087(5) .
N1 C7 1.282(8) .
N1 O1 1.389(7) .
N3 C11 1.341(9) .
N3 C15 1.351(8) .
N4 C20 1.310(8) .
N4 C16 1.351(8) .
C1 C6 1.394(9) .
C1 C2 1.422(8) .
C2 C3 1.391(9) .
C2 C7 1.467(9) .
C3 C4 1.374(10) .
C4 C5 1.388(10) .
C5 C6 1.388(10) .
C7 N2 1.345(7) .
C11 C12 1.383(9) .
C12 C13 1.383(10) .
C13 C14 1.357(10) .
C13 C21 1.529(9) .
C14 C15 1.405(8) .
C15 C16 1.454(9) .
C16 C17 1.412(10) .
C17 C18 1.369(9) .
C18 C19 1.398(8) .
C18 C25 1.522(10) .
C19 C20 1.414(9) .
C21 C22' 1.41(4) .
C21 C24' 1.43(2) .
C21 C23 1.505(10) .
C21 C24 1.516(10) .
C21 C22 1.554(10) .
C21 C23' 1.69(3) .
C25 C27 1.524(10) .
C25 C26 1.538(10) .
C25 C28 1.548(8) .
Pd2 N2 1.963(5) .
Pd2 O1 1.977(4) .
Pd2 N6 2.007(5) .
Pd2 N5 2.028(5) .
Pd2 Pd2 3.2269(8) 7_566
N5 C31 1.333(8) .
N5 C35 1.356(7) .
N6 C40 1.342(8) .
N6 C36 1.348(8) .
C31 C32 1.365(9) .
C32 C33 1.390(8) .
C33 C34 1.428(8) .
C33 C41 1.517(9) .
C34 C35 1.367(9) .
C35 C36 1.476(8) .
C36 C37 1.396(8) .
C37 C38 1.389(9) .
C38 C39 1.397(9) .
C38 C45 1.545(8) .
C39 C40 1.355(8) .
C41 C42 1.527(10) .
C41 C44 1.530(9) .
C41 C43 1.549(9) .
C45 C48 1.511(11) .
C45 C47 1.527(10) .
C45 C46 1.543(10) .
Cl1 O5 1.395(5) .
Cl1 O2 1.423(5) .
Cl1 O4 1.427(5) .
Cl1 O3 1.443(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H02 O2 0.841(19) 2.42(3) 3.213(7) 157(4)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.187 0.250 438 105 ' '
2 0.500 0.313 -0.250 438 105 ' '
3 0.500 0.687 0.250 438 105 ' '
4 0.000 0.813 -0.250 438 105 ' '
