#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178510 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061358.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_4061358
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C44 H40 Cl4 N6 Pd'
_chemical_formula_weight         901.02
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.486(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.946(4)
_cell_length_b                   8.545(3)
_cell_length_c                   22.645(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2104.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.422
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 1.0000 0.0000 0.0000 0.0419(3) Uani 1 2 d S . .
N1 N 0.8408(5) 0.2709(6) 0.0321(2) 0.0473(13) Uani 1 1 d . . .
N2 N 0.9198(5) 0.3201(6) -0.0478(2) 0.0473(13) Uani 1 1 d . . .
C1 C 0.9135(6) 0.2106(7) -0.0057(3) 0.0422(15) Uani 1 1 d . . .
C2 C 0.8493(8) 0.4512(9) -0.0364(3) 0.061(2) Uani 1 1 d . . .
H2A H 0.8391 0.5420 -0.0591 0.073 Uiso 1 1 calc R . .
C3 C 0.7991(7) 0.4194(8) 0.0141(3) 0.062(2) Uani 1 1 d . . .
H3A H 0.7470 0.4836 0.0331 0.074 Uiso 1 1 calc R . .
C4 C 0.8008(7) 0.1857(8) 0.0835(3) 0.0585(19) Uani 1 1 d . . .
H4A H 0.8572 0.1000 0.0939 0.070 Uiso 1 1 calc R . .
H4B H 0.7200 0.1413 0.0721 0.070 Uiso 1 1 calc R . .
C5 C 0.7955(7) 0.2873(8) 0.1366(3) 0.0525(17) Uani 1 1 d . . .
C6 C 0.9082(6) 0.3264(8) 0.1717(3) 0.0537(18) Uani 1 1 d . . .
C7 C 1.0243(8) 0.2739(10) 0.1589(4) 0.075(2) Uani 1 1 d . . .
H7A H 1.0304 0.2122 0.1255 0.090 Uiso 1 1 calc R . .
C8 C 1.1265(10) 0.3125(14) 0.1948(6) 0.106(4) Uani 1 1 d . . .
H8A H 1.2021 0.2747 0.1860 0.127 Uiso 1 1 calc R . .
C9 C 1.1228(12) 0.4065(16) 0.2441(6) 0.107(4) Uani 1 1 d . . .
H9A H 1.1952 0.4304 0.2680 0.129 Uiso 1 1 calc R . .
C10 C 1.0164(11) 0.4632(13) 0.2578(4) 0.093(3) Uani 1 1 d . . .
H10A H 1.0154 0.5282 0.2907 0.112 Uiso 1 1 calc R . .
C11 C 0.9036(8) 0.4252(10) 0.2226(3) 0.065(2) Uani 1 1 d . . .
C12 C 0.7902(9) 0.4814(9) 0.2363(3) 0.066(2) Uani 1 1 d . . .
H12A H 0.7886 0.5471 0.2689 0.080 Uiso 1 1 calc R . .
C13 C 0.6819(7) 0.4440(9) 0.2037(3) 0.0561(18) Uani 1 1 d . . .
C14 C 0.5673(10) 0.5027(9) 0.2180(4) 0.082(3) Uani 1 1 d . . .
H14A H 0.5664 0.5679 0.2509 0.098 Uiso 1 1 calc R . .
C15 C 0.4619(10) 0.4677(12) 0.1861(5) 0.095(3) Uani 1 1 d . . .
H15A H 0.3882 0.5058 0.1971 0.114 Uiso 1 1 calc R . .
C16 C 0.4624(9) 0.3725(12) 0.1355(5) 0.091(3) Uani 1 1 d . . .
H16A H 0.3887 0.3515 0.1122 0.110 Uiso 1 1 calc R . .
C17 C 0.5685(8) 0.3105(9) 0.1201(4) 0.069(2) Uani 1 1 d . . .
H17A H 0.5650 0.2437 0.0875 0.083 Uiso 1 1 calc R . .
C18 C 0.6845(7) 0.3445(8) 0.1521(3) 0.0523(17) Uani 1 1 d . . .
C19 C 0.9856(8) 0.3027(9) -0.1001(3) 0.069(2) Uani 1 1 d . . .
H19A H 1.0606 0.2437 -0.0894 0.083 Uiso 1 1 calc R . .
H19B H 1.0084 0.4053 -0.1136 0.083 Uiso 1 1 calc R . .
C20 C 0.9096(12) 0.2211(13) -0.1495(4) 0.111(4) Uani 1 1 d . . .
H20A H 0.9557 0.2111 -0.1829 0.167 Uiso 1 1 calc R . .
H20B H 0.8363 0.2805 -0.1609 0.167 Uiso 1 1 calc R . .
H20C H 0.8876 0.1189 -0.1365 0.167 Uiso 1 1 calc R . .
C21 C 1.1571(7) 0.1052(7) 0.0274(4) 0.070(2) Uani 1 1 d D . .
N3 N 1.2420(5) 0.1474(9) 0.0451(3) 0.067(2) Uani 1 1 d D . .
C22 C 0.5558(12) 0.7554(18) 0.0604(6) 0.145(5) Uani 1 1 d . . .
H22A H 0.5880 0.7656 0.0224 0.174 Uiso 1 1 calc R . .
H22B H 0.5290 0.6480 0.0642 0.174 Uiso 1 1 calc R . .
Cl1 Cl 0.6746(3) 0.7975(5) 0.11861(17) 0.1425(13) Uani 1 1 d . . .
Cl2 Cl 0.4356(4) 0.8746(6) 0.0618(2) 0.1809(18) Uani 1 1 d . . .
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 C21 1.977(8) 3_755 ?
Pd1 C21 1.977(8) . ?
Pd1 C1 2.031(6) . ?
Pd1 C1 2.031(6) 3_755 ?
N1 C1 1.337(8) . ?
N1 C3 1.393(8) . ?
N1 C4 1.480(8) . ?
N2 C1 1.342(8) . ?
N2 C2 1.401(9) . ?
N2 C19 1.463(9) . ?
C2 C3 1.352(10) . ?
C4 C5 1.490(9) . ?
C5 C18 1.390(10) . ?
C5 C6 1.429(10) . ?
C6 C7 1.408(10) . ?
C6 C11 1.435(11) . ?
C7 C8 1.348(14) . ?
C8 C9 1.381(16) . ?
C9 C10 1.329(15) . ?
C10 C11 1.429(13) . ?
C11 C12 1.398(12) . ?
C12 C13 1.361(11) . ?
C13 C14 1.421(12) . ?
C13 C18 1.450(9) . ?
C14 C15 1.325(14) . ?
C15 C16 1.406(13) . ?
C16 C17 1.357(11) . ?
C17 C18 1.419(10) . ?
C19 C20 1.490(12) . ?
C21 N3 1.035(5) . ?
C22 Cl2 1.667(12) . ?
C22 Cl1 1.781(14) . ?
