#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:39:36 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179121 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/83/4308311.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_4308311
loop_
_publ_author_name
'Alberto Sánchez-Méndez'
'Ernesto de Jesús'
'Juan C. Flores'
'Pilar Gómez-Sal'
_publ_section_title
;
Crystal Structures of Poly(aryl ether) Dendrons with Palladium Scorpionate
Complexes at Their Focal Point
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4793
_journal_page_last               4795
_journal_paper_doi               10.1021/ic7005748
_journal_volume                  46
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C65 H70 Cl6 N8 O4 Pd2'
_chemical_formula_sum            'C65 H70 Cl6 N8 O4 Pd2'
_chemical_formula_weight         1452.8
_chemical_name_systematic
;
 ?
;
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-03-14T12:49:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.459(11)
_cell_angle_beta                 90.026(9)
_cell_angle_gamma                116.091(11)
_cell_formula_units_Z            2
_cell_length_a                   12.8582(10)
_cell_length_b                   14.4619(13)
_cell_length_c                   19.635(3)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      4.47
_cell_measurement_wavelength     0.71073
_cell_volume                     3244.6(7)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.668
_diffrn_measured_fraction_theta_max 0.668
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      0.01
_diffrn_orient_matrix_UB_12      0
_diffrn_orient_matrix_UB_13      0
_diffrn_orient_matrix_UB_21      0
_diffrn_orient_matrix_UB_22      0.01
_diffrn_orient_matrix_UB_23      0
_diffrn_orient_matrix_UB_31      0
_diffrn_orient_matrix_UB_32      0
_diffrn_orient_matrix_UB_33      0.01
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1082
_diffrn_reflns_av_unetI/netI     0.0919
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            26970
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         5.01
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.135
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         9943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1202
_refine_ls_R_factor_gt           0.0715
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1047P)²+18.7717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                6260
_reflns_number_total             9943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic7005748-file005_2.cif
_cod_data_source_block           G1_compound_2
_cod_original_cell_volume        3244.6(6)
_cod_database_code               4308311
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
Pd1A Pd 0.79045(5) 0.59827(5) 0.49272(3) 0.0200(2) Uani 1 1 d . . .
Cl1A Cl 0.73327(18) 0.51973(17) 0.38172(11) 0.0326(5) Uani 1 1 d . . .
Cl2A Cl 0.88733(18) 0.75667(17) 0.45565(12) 0.0342(5) Uani 1 1 d . . .
N1A N 0.6874(5) 0.4642(5) 0.5307(3) 0.0236(15) Uani 1 1 d . . .
N2A N 0.6178(5) 0.4711(5) 0.5822(3) 0.0208(15) Uani 1 1 d . . .
N3A N 0.8361(5) 0.6647(5) 0.5915(3) 0.0207(14) Uani 1 1 d . . .
N4A N 0.7507(5) 0.6401(5) 0.6378(3) 0.0222(15) Uani 1 1 d . . .
O1B O -0.3709(5) 0.1590(4) 0.7615(3) 0.0302(14) Uani 1 1 d . . .
O2B O -0.2427(5) -0.0065(4) 0.9038(3) 0.0324(14) Uani 1 1 d . . .
C1A C 0.6592(7) 0.3625(6) 0.5153(4) 0.0252(19) Uani 1 1 d . . .
C2A C 0.5702(7) 0.3047(7) 0.5546(5) 0.032(2) Uani 1 1 d . . .
H2A H 0.5334 0.2327 0.5522 0.038 Uiso 1 1 calc R . .
C3A C 0.5475(6) 0.3754(6) 0.5976(4) 0.0223(18) Uani 1 1 d . . .
C4A C 0.7214(8) 0.3251(7) 0.4629(5) 0.037(2) Uani 1 1 d . . .
H4A1 H 0.7794 0.3834 0.4446 0.056 Uiso 1 1 calc R . .
H4A2 H 0.667 0.2782 0.4263 0.056 Uiso 1 1 calc R . .
H4A3 H 0.7578 0.2896 0.484 0.056 Uiso 1 1 calc R . .
C5A C 0.4600(8) 0.3583(7) 0.6516(5) 0.040(2) Uani 1 1 d . . .
H5A1 H 0.4669 0.4243 0.6733 0.059 Uiso 1 1 calc R . .
H5A2 H 0.4743 0.3223 0.6855 0.059 Uiso 1 1 calc R . .
H5A3 H 0.3832 0.3175 0.6303 0.059 Uiso 1 1 calc R . .
C6A C 0.9385(7) 0.7250(6) 0.6286(5) 0.030(2) Uani 1 1 d . . .
C7A C 0.9149(7) 0.7368(7) 0.6971(4) 0.033(2) Uani 1 1 d . . .
H7A H 0.9698 0.7741 0.7335 0.039 Uiso 1 1 calc R . .
C8A C 0.7981(7) 0.6847(7) 0.7025(4) 0.0267(19) Uani 1 1 d . . .
C9A C 1.0513(7) 0.7621(8) 0.5968(5) 0.042(2) Uani 1 1 d . . .
H9A1 H 1.0384 0.7409 0.5479 0.064 Uiso 1 1 calc R . .
H9A2 H 1.0972 0.7328 0.6153 0.064 Uiso 1 1 calc R . .
H9A3 H 1.0914 0.8366 0.6064 0.064 Uiso 1 1 calc R . .
C10A C 0.7253(8) 0.6709(8) 0.7626(4) 0.042(2) Uani 1 1 d . . .
H10A H 0.6453 0.6285 0.7473 0.062 Uiso 1 1 calc R . .
H10B H 0.735 0.7377 0.7847 0.062 Uiso 1 1 calc R . .
H10C H 0.7486 0.6376 0.7946 0.062 Uiso 1 1 calc R . .
C11A C 0.6296(6) 0.5718(6) 0.6143(4) 0.0198(17) Uani 1 1 d . . .
H11A H 0.5849 0.56 0.6554 0.024 Uiso 1 1 calc R . .
C12A C 0.5779(6) 0.6205(6) 0.5680(4) 0.0195(17) Uani 1 1 d . . .
H12A H 0.6153 0.6272 0.5248 0.023 Uiso 1 1 calc R . .
H12B H 0.4959 0.5746 0.5579 0.023 Uiso 1 1 calc R . .
C13A C 0.5924(6) 0.7267(6) 0.6010(4) 0.0200(17) Uani 1 1 d . . .
C14A C 0.6732(6) 0.8152(6) 0.5802(4) 0.0205(17) Uani 1 1 d . . .
H14A H 0.7199 0.8114 0.5448 0.025 Uiso 1 1 calc R . .
C15A C 0.6856(6) 0.9126(6) 0.6125(4) 0.0206(17) Uani 1 1 d . . .
C16A C 0.6173(7) 0.9169(6) 0.6655(4) 0.0231(18) Uani 1 1 d . . .
H16A H 0.6257 0.9811 0.6872 0.028 Uiso 1 1 calc R . .
C17A C 0.5365(7) 0.8269(6) 0.6868(4) 0.0218(18) Uani 1 1 d . . .
C18A C 0.5224(6) 0.7302(6) 0.6558(4) 0.0195(17) Uani 1 1 d . . .
H18A H 0.4686 0.6695 0.6705 0.023 Uiso 1 1 calc R . .
C19A C 0.8227(7) 1.0087(7) 0.5341(4) 0.028(2) Uani 1 1 d . . .
H19A H 0.8486 0.9546 0.5299 0.034 Uiso 1 1 calc R . .
H19B H 0.8907 1.0752 0.5364 0.034 Uiso 1 1 calc R . .
C20A C 0.7457(8) 0.9926(7) 0.4716(5) 0.036(2) Uani 1 1 d . . .
C21A C 0.7617(9) 0.9450(7) 0.4102(5) 0.041(2) Uani 1 1 d . . .
H21A H 0.814 0.9165 0.4079 0.05 Uiso 1 1 calc R . .
C22A C 0.6975(11) 0.9401(8) 0.3505(5) 0.055(3) Uani 1 1 d . . .
H22A H 0.709 0.9092 0.3084 0.066 Uiso 1 1 calc R . .
C23A C 0.6190(10) 0.9797(8) 0.3534(6) 0.056(3) Uani 1 1 d . . .
H23A H 0.5767 0.9758 0.3138 0.067 Uiso 1 1 calc R . .
C24A C 0.6028(9) 1.0257(9) 0.4157(6) 0.052(3) Uani 1 1 d . . .
H24A H 0.5491 1.0528 0.4179 0.062 Uiso 1 1 calc R . .
C25A C 0.6647(8) 1.0323(8) 0.4749(5) 0.041(2) Uani 1 1 d . . .
H25A H 0.6524 1.063 0.5168 0.049 Uiso 1 1 calc R . .
C26A C 0.3823(7) 0.7477(7) 0.7611(4) 0.029(2) Uani 1 1 d . . .
H26A H 0.3378 0.6993 0.721 0.035 Uiso 1 1 calc R . .
H26B H 0.3296 0.7664 0.7883 0.035 Uiso 1 1 calc R . .
C27A C 0.4311(7) 0.6935(7) 0.8035(4) 0.028(2) Uani 1 1 d . . .
C28A C 0.3826(7) 0.5878(8) 0.7983(5) 0.036(2) Uani 1 1 d . . .
H28A H 0.3205 0.5479 0.7663 0.043 Uiso 1 1 calc R . .
C29A C 0.4232(9) 0.5385(8) 0.8392(5) 0.046(3) Uani 1 1 d . . .
H29A H 0.3867 0.4664 0.8363 0.055 Uiso 1 1 calc R . .
C30A C 0.5195(9) 0.5982(9) 0.8848(5) 0.052(3) Uani 1 1 d . . .
H30A H 0.5506 0.5661 0.9111 0.062 Uiso 1 1 calc R . .
C31A C 0.5693(8) 0.7075(8) 0.8909(5) 0.042(2) Uani 1 1 d . . .
H31A H 0.6317 0.748 0.9225 0.051 Uiso 1 1 calc R . .
C32A C 0.5264(7) 0.7533(8) 0.8507(5) 0.037(2) Uani 1 1 d . . .
H32A H 0.5604 0.8255 0.8545 0.044 Uiso 1 1 calc R . .
Pd1B Pd 0.19215(5) 0.40176(5) 1.00720(3) 0.0200(2) Uani 1 1 d . . .
Cl1B Cl 0.21359(19) 0.48014(17) 1.11826(11) 0.0329(5) Uani 1 1 d . . .
Cl2B Cl 0.13050(19) 0.24320(17) 1.04444(11) 0.0328(5) Uani 1 1 d . . .
N1B N 0.2241(5) 0.5360(5) 0.9690(3) 0.0208(15) Uani 1 1 d . . .
N2B N 0.1471(5) 0.5292(5) 0.9179(3) 0.0212(15) Uani 1 1 d . . .
N3B N 0.1727(5) 0.3362(5) 0.9090(3) 0.0197(14) Uani 1 1 d . . .
N4B N 0.1120(5) 0.3605(5) 0.8622(3) 0.0186(14) Uani 1 1 d . . .
O1A O 0.4702(5) 0.8404(4) 0.7384(3) 0.0322(14) Uani 1 1 d . . .
O2A O 0.7642(5) 1.0065(4) 0.5963(3) 0.0330(14) Uani 1 1 d . . .
C1B C 0.2965(6) 0.6374(6) 0.9844(4) 0.0242(19) Uani 1 1 d . . .
C2B C 0.2659(7) 0.6960(7) 0.9454(5) 0.034(2) Uani 1 1 d . . .
H2B H 0.3015 0.768 0.9474 0.041 Uiso 1 1 calc R . .
C3B C 0.1716(7) 0.6248(6) 0.9030(4) 0.0268(19) Uani 1 1 d . . .
C4B C 0.3967(7) 0.6756(7) 1.0370(5) 0.040(2) Uani 1 1 d . . .
H4B1 H 0.3967 0.6177 1.0559 0.06 Uiso 1 1 calc R . .
H4B2 H 0.3893 0.7234 1.0731 0.06 Uiso 1 1 calc R . .
H4B3 H 0.4681 0.7102 1.0155 0.06 Uiso 1 1 calc R . .
C5B C 0.1032(8) 0.6419(7) 0.8485(5) 0.041(2) Uani 1 1 d . . .
H5B1 H 0.0426 0.5762 0.828 0.062 Uiso 1 1 calc R . .
H5B2 H 0.1535 0.6746 0.8138 0.062 Uiso 1 1 calc R . .
H5B3 H 0.0697 0.6858 0.8687 0.062 Uiso 1 1 calc R . .
C6B C 0.2142(7) 0.2775(7) 0.8715(5) 0.032(2) Uani 1 1 d . . .
C7B C 0.1787(7) 0.2641(7) 0.8035(4) 0.030(2) Uani 1 1 d . . .
H7B H 0.1961 0.2256 0.7676 0.036 Uiso 1 1 calc R . .
C8B C 0.1139(6) 0.3159(6) 0.7971(4) 0.0243(18) Uani 1 1 d . . .
C9B C 0.2891(9) 0.2375(8) 0.9039(5) 0.047(3) Uani 1 1 d . . .
H9B1 H 0.2998 0.2608 0.9526 0.07 Uiso 1 1 calc R . .
H9B2 H 0.3631 0.2632 0.8841 0.07 Uiso 1 1 calc R . .
H9B3 H 0.2522 0.1628 0.8956 0.07 Uiso 1 1 calc R . .
C10B C 0.0548(8) 0.3284(8) 0.7367(4) 0.041(2) Uani 1 1 d . . .
H10D H 0.0175 0.3717 0.7513 0.061 Uiso 1 1 calc R . .
H10E H -0.0023 0.2613 0.7154 0.061 Uiso 1 1 calc R . .
H10F H 0.1108 0.3601 0.7042 0.061 Uiso 1 1 calc R . .
C11B C 0.0574(6) 0.4278(6) 0.8851(4) 0.0217(18) Uani 1 1 d . . .
H11B H 0.0249 0.4399 0.8439 0.026 Uiso 1 1 calc R . .
C12B C -0.0433(6) 0.3793(6) 0.9317(4) 0.0152(16) Uani 1 1 d . . .
H12C H -0.0128 0.3721 0.9749 0.018 Uiso 1 1 calc R . .
H12D H -0.0794 0.4256 0.942 0.018 Uiso 1 1 calc R . .
C13B C -0.1350(6) 0.2727(6) 0.8983(4) 0.0213(18) Uani 1 1 d . . .
C14B C -0.2082(6) 0.2704(6) 0.8451(4) 0.0196(17) Uani 1 1 d . . .
H14B H -0.2021 0.3314 0.8309 0.024 Uiso 1 1 calc R . .
C15B C -0.2914(6) 0.1728(6) 0.8138(4) 0.0196(17) Uani 1 1 d . . .
C16B C -0.3004(7) 0.0832(6) 0.8342(4) 0.0222(18) Uani 1 1 d . . .
H16B H -0.3559 0.0192 0.8123 0.027 Uiso 1 1 calc R . .
C17B C -0.2279(7) 0.0870(6) 0.8870(4) 0.0219(18) Uani 1 1 d . . .
C18B C -0.1439(7) 0.1835(6) 0.9198(4) 0.0213(18) Uani 1 1 d . . .
H18B H -0.0949 0.1867 0.9558 0.026 Uiso 1 1 calc R . .
C19B C -0.3644(7) 0.2518(7) 0.7382(5) 0.034(2) Uani 1 1 d . . .
H19C H -0.3608 0.3005 0.7781 0.04 Uiso 1 1 calc R . .
H19D H -0.4354 0.2336 0.7109 0.04 Uiso 1 1 calc R . .
C20B C -0.2633(7) 0.3059(7) 0.6961(4) 0.029(2) Uani 1 1 d . . .
C21B C -0.2282(8) 0.2462(8) 0.6491(5) 0.038(2) Uani 1 1 d . . .
H21B H -0.2664 0.174 0.6447 0.045 Uiso 1 1 calc R . .
C22B C -0.1378(9) 0.2933(8) 0.6093(5) 0.042(2) Uani 1 1 d . . .
H22B H -0.115 0.2527 0.5781 0.05 Uiso 1 1 calc R . .
C23B C -0.0796(9) 0.4009(9) 0.6148(5) 0.050(3) Uani 1 1 d . . .
H23B H -0.018 0.4325 0.5877 0.059 Uiso 1 1 calc R . .
C24B C -0.1146(9) 0.4607(8) 0.6613(5) 0.043(2) Uani 1 1 d . . .
H24B H -0.0775 0.5328 0.665 0.052 Uiso 1 1 calc R . .
C25B C -0.2044(8) 0.4128(7) 0.7019(5) 0.035(2) Uani 1 1 d . . .
H25B H -0.2259 0.4533 0.734 0.042 Uiso 1 1 calc R . .
C26B C -0.1856(8) -0.0082(7) 0.9659(5) 0.032(2) Uani 1 1 d . . .
H26C H -0.1064 0.0462 0.9699 0.038 Uiso 1 1 calc R . .
H26D H -0.1828 -0.0744 0.9636 0.038 Uiso 1 1 calc R . .
C27B C -0.2456(8) 0.0073(7) 1.0276(5) 0.031(2) Uani 1 1 d . . .
C28B C -0.1834(9) 0.0549(7) 1.0897(5) 0.039(2) Uani 1 1 d . . .
H28B H -0.1028 0.0837 1.0925 0.047 Uiso 1 1 calc R . .
C29B C -0.2433(10) 0.0592(8) 1.1488(5) 0.052(3) Uani 1 1 d . . .
H29B H -0.2013 0.09 1.1909 0.062 Uiso 1 1 calc R . .
C30B C -0.3602(11) 0.0200(9) 1.1465(6) 0.058(3) Uani 1 1 d . . .
H30B H -0.3981 0.0234 1.1864 0.07 Uiso 1 1 calc R . .
C31B C -0.4222(9) -0.0249(9) 1.0843(6) 0.055(3) Uani 1 1 d . . .
H31B H -0.5026 -0.0511 1.0817 0.066 Uiso 1 1 calc R . .
C32B C -0.3656(8) -0.0310(7) 1.0261(5) 0.038(2) Uani 1 1 d . . .
H32B H -0.4087 -0.0618 0.9844 0.046 Uiso 1 1 calc R . .
C33 C 0.0878(10) 1.0006(13) 0.2495(7) 0.081(4) Uani 1 1 d . . .
H33A H 0.1617 1.0612 0.2614 0.098 Uiso 1 1 calc R . .
H33B H 0.1027 0.9405 0.2375 0.098 Uiso 1 1 calc R . .
Cl3 Cl 0.0028(3) 0.9829(3) 0.31950(18) 0.0897(11) Uani 1 1 d . . .
Cl4 Cl 0.0200(4) 1.0171(3) 0.18064(18) 0.0886(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-18 10 1 0.224
17 -9 1 0.312
1 -3 -6 0.344
0 1 4 0.392
1 4 0 0.402
-4 -6 -1 0.314
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
N3A Pd1A N1A 86.3(3) . . ?
N3A Pd1A Cl1A 178.26(19) . . ?
N1A Pd1A Cl1A 92.2(2) . . ?
N3A Pd1A Cl2A 91.05(19) . . ?
N1A Pd1A Cl2A 171.90(18) . . ?
Cl1A Pd1A Cl2A 90.29(8) . . ?
C1A N1A N2A 105.6(6) . . ?
C1A N1A Pd1A 136.9(6) . . ?
N2A N1A Pd1A 117.3(5) . . ?
C3A N2A N1A 110.4(6) . . ?
C3A N2A C11A 129.0(6) . . ?
N1A N2A C11A 120.6(6) . . ?
C6A N3A N4A 106.6(6) . . ?
C6A N3A Pd1A 134.9(6) . . ?
N4A N3A Pd1A 118.2(5) . . ?
C8A N4A N3A 110.2(6) . . ?
C8A N4A C11A 129.6(6) . . ?
N3A N4A C11A 120.2(6) . . ?
C15B O1B C19B 116.7(6) . . ?
C17B O2B C26B 118.9(7) . . ?
N1A C1A C2A 110.4(7) . . ?
N1A C1A C4A 121.0(8) . . ?
C2A C1A C4A 128.6(8) . . ?
C3A C2A C1A 106.1(7) . . ?
N2A C3A C2A 107.4(7) . . ?
N2A C3A C5A 122.4(7) . . ?
C2A C3A C5A 130.1(8) . . ?
N3A C6A C7A 107.8(7) . . ?
N3A C6A C9A 122.3(8) . . ?
C7A C6A C9A 129.8(8) . . ?
C8A C7A C6A 109.0(8) . . ?
N4A C8A C7A 106.4(7) . . ?
N4A C8A C10A 121.5(7) . . ?
C7A C8A C10A 132.2(8) . . ?
N2A C11A N4A 110.3(6) . . ?
N2A C11A C12A 112.4(6) . . ?
N4A C11A C12A 113.1(6) . . ?
C13A C12A C11A 112.4(6) . . ?
C14A C13A C18A 121.4(7) . . ?
C14A C13A C12A 120.9(7) . . ?
C18A C13A C12A 117.6(7) . . ?
C13A C14A C15A 119.5(7) . . ?
O2A C15A C16A 115.8(7) . . ?
O2A C15A C14A 124.7(6) . . ?
C16A C15A C14A 119.5(7) . . ?
C15A C16A C17A 120.6(7) . . ?
O1A C17A C16A 115.6(7) . . ?
O1A C17A C18A 123.3(7) . . ?
C16A C17A C18A 121.1(7) . . ?
C17A C18A C13A 117.9(7) . . ?
O2A C19A C20A 112.0(7) . . ?
C21A C20A C25A 120.1(9) . . ?
C21A C20A C19A 119.4(8) . . ?
C25A C20A C19A 120.3(9) . . ?
C20A C21A C22A 119.0(10) . . ?
C23A C22A C21A 121.0(10) . . ?
C22A C23A C24A 119.2(10) . . ?
C25A C24A C23A 121.1(10) . . ?
C24A C25A C20A 119.5(10) . . ?
O1A C26A C27A 113.7(6) . . ?
C28A C27A C32A 118.9(9) . . ?
C28A C27A C26A 121.6(8) . . ?
C32A C27A C26A 119.5(8) . . ?
C27A C28A C29A 121.8(9) . . ?
C28A C29A C30A 119.0(10) . . ?
C29A C30A C31A 119.4(10) . . ?
C32A C31A C30A 120.0(10) . . ?
C31A C32A C27A 120.9(9) . . ?
N3B Pd1B N1B 86.1(2) . . ?
N3B Pd1B Cl1B 178.46(18) . . ?
N1B Pd1B Cl1B 92.46(18) . . ?
N3B Pd1B Cl2B 91.30(19) . . ?
N1B Pd1B Cl2B 172.14(18) . . ?
Cl1B Pd1B Cl2B 90.09(8) . . ?
C1B N1B N2B 105.6(6) . . ?
C1B N1B Pd1B 137.3(5) . . ?
N2B N1B Pd1B 116.7(5) . . ?
C3B N2B N1B 110.2(6) . . ?
C3B N2B C11B 128.6(7) . . ?
N1B N2B C11B 121.1(6) . . ?
C6B N3B N4B 105.0(6) . . ?
C6B N3B Pd1B 136.0(6) . . ?
N4B N3B Pd1B 118.6(4) . . ?
C8B N4B N3B 111.4(6) . . ?
C8B N4B C11B 128.4(6) . . ?
N3B N4B C11B 120.2(6) . . ?
C17A O1A C26A 117.3(6) . . ?
C15A O2A C19A 118.9(6) . . ?
N1B C1B C2B 111.0(7) . . ?
N1B C1B C4B 121.4(8) . . ?
C2B C1B C4B 127.6(8) . . ?
C3B C2B C1B 105.3(8) . . ?
N2B C3B C2B 107.8(7) . . ?
N2B C3B C5B 122.4(8) . . ?
C2B C3B C5B 129.8(8) . . ?
N3B C6B C7B 109.6(7) . . ?
N3B C6B C9B 121.5(8) . . ?
C7B C6B C9B 128.9(8) . . ?
C8B C7B C6B 109.1(7) . . ?
N4B C8B C7B 104.9(7) . . ?
N4B C8B C10B 122.9(7) . . ?
C7B C8B C10B 132.2(8) . . ?
N4B C11B N2B 109.0(6) . . ?
N4B C11B C12B 113.6(6) . . ?
N2B C11B C12B 112.3(6) . . ?
C13B C12B C11B 112.2(6) . . ?
C18B C13B C14B 121.6(7) . . ?
C18B C13B C12B 120.9(7) . . ?
C14B C13B C12B 117.4(7) . . ?
C13B C14B C15B 117.6(7) . . ?
C16B C15B O1B 114.8(7) . . ?
C16B C15B C14B 121.4(7) . . ?
O1B C15B C14B 123.8(7) . . ?
C15B C16B C17B 120.2(7) . . ?
O2B C17B C16B 116.2(7) . . ?
O2B C17B C18B 123.9(7) . . ?
C16B C17B C18B 119.9(7) . . ?
C13B C18B C17B 119.3(7) . . ?
O1B C19B C20B 115.5(7) . . ?
C25B C20B C21B 118.6(9) . . ?
C25B C20B C19B 122.4(8) . . ?
C21B C20B C19B 119.0(8) . . ?
C22B C21B C20B 120.3(9) . . ?
C21B C22B C23B 120.9(9) . . ?
C22B C23B C24B 119.0(9) . . ?
C25B C24B C23B 119.7(9) . . ?
C20B C25B C24B 121.4(9) . . ?
O2B C26B C27B 111.9(7) . . ?
C28B C27B C32B 117.9(9) . . ?
C28B C27B C26B 120.2(8) . . ?
C32B C27B C26B 121.8(9) . . ?
C27B C28B C29B 119.1(9) . . ?
C30B C29B C28B 122.0(10) . . ?
C29B C30B C31B 119.0(10) . . ?
C32B C31B C30B 119.9(10) . . ?
C31B C32B C27B 122.0(10) . . ?
Cl4 C33 Cl3 110.6(6) . . ?
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
Pd1A N3A 2.012(6) . ?
Pd1A N1A 2.047(7) . ?
Pd1A Cl1A 2.281(2) . ?
Pd1A Cl2A 2.292(2) . ?
N1A C1A 1.342(10) . ?
N1A N2A 1.373(9) . ?
N2A C3A 1.355(10) . ?
N2A C11A 1.451(9) . ?
N3A C6A 1.360(10) . ?
N3A N4A 1.379(8) . ?
N4A C8A 1.357(10) . ?
N4A C11A 1.463(10) . ?
O1B C15B 1.380(9) . ?
O1B C19B 1.442(10) . ?
O2B C17B 1.365(9) . ?
O2B C26B 1.431(10) . ?
C1A C2A 1.390(12) . ?
C1A C4A 1.494(11) . ?
C2A C3A 1.371(12) . ?
C3A C5A 1.508(11) . ?
C6A C7A 1.383(12) . ?
C6A C9A 1.478(12) . ?
C7A C8A 1.364(12) . ?
C8A C10A 1.485(12) . ?
C11A C12A 1.530(10) . ?
C12A C13A 1.517(10) . ?
C13A C14A 1.361(11) . ?
C13A C18A 1.412(10) . ?
C14A C15A 1.408(11) . ?
C15A O2A 1.367(9) . ?
C15A C16A 1.375(10) . ?
C16A C17A 1.379(11) . ?
C17A O1A 1.375(8) . ?
C17A C18A 1.384(11) . ?
C19A O2A 1.431(9) . ?
C19A C20A 1.503(13) . ?
C20A C21A 1.371(13) . ?
C20A C25A 1.391(13) . ?
C21A C22A 1.409(14) . ?
C22A C23A 1.361(15) . ?
C23A C24A 1.375(16) . ?
C24A C25A 1.378(14) . ?
C26A O1A 1.447(10) . ?
C26A C27A 1.518(12) . ?
C27A C28A 1.363(13) . ?
C27A C32A 1.402(12) . ?
C28A C29A 1.380(13) . ?
C29A C30A 1.392(15) . ?
C30A C31A 1.409(15) . ?
C31A C32A 1.350(13) . ?
Pd1B N3B 1.999(6) . ?
Pd1B N1B 2.044(7) . ?
Pd1B Cl1B 2.280(2) . ?
Pd1B Cl2B 2.293(2) . ?
N1B C1B 1.339(10) . ?
N1B N2B 1.372(9) . ?
N2B C3B 1.348(10) . ?
N2B C11B 1.471(10) . ?
N3B C6B 1.335(10) . ?
N3B N4B 1.380(8) . ?
N4B C8B 1.359(9) . ?
N4B C11B 1.460(9) . ?
C1B C2B 1.385(12) . ?
C1B C4B 1.502(12) . ?
C2B C3B 1.379(12) . ?
C3B C5B 1.496(12) . ?
C6B C7B 1.371(12) . ?
C6B C9B 1.501(12) . ?
C7B C8B 1.358(12) . ?
C8B C10B 1.481(12) . ?
C11B C12B 1.541(10) . ?
C12B C13B 1.528(10) . ?
C13B C18B 1.367(11) . ?
C13B C14B 1.392(11) . ?
C14B C15B 1.400(11) . ?
C15B C16B 1.363(11) . ?
C16B C17B 1.375(11) . ?
C17B C18B 1.402(11) . ?
C19B C20B 1.502(13) . ?
C20B C25B 1.378(12) . ?
C20B C21B 1.392(12) . ?
C21B C22B 1.366(13) . ?
C22B C23B 1.388(15) . ?
C23B C24B 1.385(14) . ?
C24B C25B 1.375(13) . ?
C26B C27B 1.482(12) . ?
C27B C28B 1.378(13) . ?
C27B C32B 1.390(12) . ?
C28B C29B 1.402(14) . ?
C29B C30B 1.352(15) . ?
C30B C31B 1.373(16) . ?
C31B C32B 1.369(13) . ?
C33 Cl4 1.706(13) . ?
C33 Cl3 1.731(13) . ?
