#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061355.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_4061355
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C56 H68 N6 O2 Pd'
_chemical_formula_weight         963.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.837(5)
_cell_angle_beta                 105.436(4)
_cell_angle_gamma                92.855(5)
_cell_formula_units_Z            1
_cell_length_a                   8.4526(18)
_cell_length_b                   12.530(3)
_cell_length_c                   12.852(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1276.3(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.254
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061355
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
Pd1 Pd 0.5000 0.0000 0.0000 0.0448(3) Uani 1 2 d S . .
N1 N 0.2820(5) 0.0421(3) 0.1572(3) 0.0449(12) Uani 1 1 d . . .
N2 N 0.1923(5) 0.1089(4) 0.0157(3) 0.0452(12) Uani 1 1 d . . .
C1 C 0.3136(6) 0.0531(4) 0.0616(4) 0.0423(14) Uani 1 1 d . . .
C2 C 0.0867(6) 0.1312(5) 0.0815(5) 0.0550(16) Uani 1 1 d . . .
H2A H -0.0056 0.1691 0.0671 0.066 Uiso 1 1 calc R . .
C3 C 0.1419(6) 0.0883(5) 0.1688(4) 0.0521(16) Uani 1 1 d . . .
H3A H 0.0948 0.0892 0.2267 0.062 Uiso 1 1 calc R . .
C4 C 0.3929(6) -0.0051(5) 0.2396(4) 0.0524(16) Uani 1 1 d . . .
H4A H 0.4560 0.0540 0.3001 0.063 Uiso 1 1 calc R . .
H4B H 0.4704 -0.0433 0.2059 0.063 Uiso 1 1 calc R . .
C5 C 0.3058(6) -0.0839(5) 0.2860(4) 0.0483(15) Uani 1 1 d . . .
C6 C 0.2629(7) -0.1935(6) 0.2288(5) 0.0567(17) Uani 1 1 d . . .
C7 C 0.2808(8) -0.2320(6) 0.1204(5) 0.072(2) Uani 1 1 d . . .
H7A H 0.3253 -0.1833 0.0872 0.086 Uiso 1 1 calc R . .
C8 C 0.2350(10) -0.3368(9) 0.0655(7) 0.101(3) Uani 1 1 d . . .
H8A H 0.2441 -0.3586 -0.0061 0.121 Uiso 1 1 calc R . .
C9 C 0.1741(10) -0.4134(8) 0.1137(9) 0.112(3) Uani 1 1 d . . .
H9A H 0.1452 -0.4862 0.0752 0.135 Uiso 1 1 calc R . .
C10 C 0.1572(9) -0.3808(7) 0.2178(8) 0.099(3) Uani 1 1 d . . .
H10A H 0.1185 -0.4326 0.2502 0.119 Uiso 1 1 calc R . .
C11 C 0.1970(8) -0.2699(6) 0.2780(6) 0.0670(18) Uani 1 1 d . . .
C12 C 0.1738(7) -0.2347(7) 0.3826(6) 0.074(2) Uani 1 1 d . . .
H12A H 0.1335 -0.2855 0.4155 0.089 Uiso 1 1 calc R . .
C13 C 0.2092(7) -0.1271(6) 0.4375(5) 0.0612(18) Uani 1 1 d . . .
C14 C 0.1799(8) -0.0906(8) 0.5437(5) 0.086(2) Uani 1 1 d . . .
H14A H 0.1390 -0.1413 0.5764 0.103 Uiso 1 1 calc R . .
C15 C 0.2102(9) 0.0146(9) 0.5957(6) 0.093(3) Uani 1 1 d . . .
H15A H 0.1896 0.0365 0.6641 0.112 Uiso 1 1 calc R . .
C16 C 0.2726(8) 0.0931(7) 0.5493(5) 0.082(2) Uani 1 1 d . . .
H16A H 0.2904 0.1666 0.5862 0.099 Uiso 1 1 calc R . .
C17 C 0.3074(7) 0.0626(6) 0.4507(5) 0.0691(19) Uani 1 1 d . . .
H17A H 0.3531 0.1153 0.4224 0.083 Uiso 1 1 calc R . .
C18 C 0.2753(6) -0.0478(5) 0.3904(4) 0.0507(16) Uani 1 1 d . . .
C19 C 0.1801(7) 0.1453(5) -0.0864(4) 0.0523(16) Uani 1 1 d . . .
H19A H 0.0645 0.1398 -0.1273 0.063 Uiso 1 1 calc R . .
H19B H 0.2340 0.0966 -0.1316 0.063 Uiso 1 1 calc R . .
C20 C 0.2563(8) 0.2608(5) -0.0673(4) 0.0611(17) Uani 1 1 d . . .
H20A H 0.3641 0.2706 -0.0136 0.073 Uiso 1 1 calc R . .
H20B H 0.1881 0.3108 -0.0364 0.073 Uiso 1 1 calc R . .
C21 C 0.2753(7) 0.2894(5) -0.1728(4) 0.0563(16) Uani 1 1 d . . .
H21A H 0.3520 0.2436 -0.1993 0.068 Uiso 1 1 calc R . .
H21B H 0.1693 0.2717 -0.2287 0.068 Uiso 1 1 calc R . .
C22 C 0.3354(8) 0.4073(5) -0.1610(5) 0.0670(18) Uani 1 1 d . . .
H22A H 0.4363 0.4273 -0.1005 0.080 Uiso 1 1 calc R . .
H22B H 0.2536 0.4530 -0.1415 0.080 Uiso 1 1 calc R . .
C23 C 0.3682(8) 0.4314(5) -0.2642(5) 0.0752(19) Uani 1 1 d . . .
H23A H 0.4458 0.3830 -0.2854 0.090 Uiso 1 1 calc R . .
H23B H 0.2658 0.4140 -0.3236 0.090 Uiso 1 1 calc R . .
C24 C 0.4349(9) 0.5468(5) -0.2543(5) 0.082(2) Uani 1 1 d . . .
H24A H 0.5388 0.5639 -0.1962 0.099 Uiso 1 1 calc R . .
H24B H 0.3586 0.5956 -0.2316 0.099 Uiso 1 1 calc R . .
C25 C 0.4631(10) 0.5698(6) -0.3593(6) 0.108(3) Uani 1 1 d . . .
H25A H 0.5459 0.5248 -0.3783 0.129 Uiso 1 1 calc R . .
H25B H 0.3613 0.5463 -0.4185 0.129 Uiso 1 1 calc R . .
C26 C 0.5159(12) 0.6839(6) -0.3562(7) 0.146(4) Uani 1 1 d . . .
H26A H 0.5281 0.6891 -0.4272 0.219 Uiso 1 1 calc R . .
H26B H 0.6196 0.7077 -0.3006 0.219 Uiso 1 1 calc R . .
H26C H 0.4344 0.7297 -0.3389 0.219 Uiso 1 1 calc R . .
N3 N 0.2526(9) -0.1714(7) -0.1736(6) 0.104(3) Uani 1 1 d . . .
C27 C 0.3371(8) -0.1171(6) -0.1183(5) 0.0470(19) Uani 1 1 d . . .
O1 O 0.9880(17) 0.6251(10) 0.6977(14) 0.346(8) Uani 1 1 d . . .
H1A H 1.0140 0.6242 0.7598 0.415 Uiso 1 1 d R . .
C28 C 0.985(3) 0.648(2) 0.6093(11) 0.344(15) Uani 1 1 d . . .
H28A H 0.8867 0.6121 0.5537 0.412 Uiso 1 1 calc R . .
H28B H 1.0803 0.6249 0.5875 0.412 Uiso 1 1 calc R . .
H28C H 0.9862 0.7263 0.6175 0.412 Uiso 1 1 calc R . .
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 C1 2.026(5) 2_655 ?
Pd1 C1 2.026(5) . ?
Pd1 C27 2.032(7) 2_655 ?
Pd1 C27 2.032(7) . ?
N1 C1 1.356(5) . ?
N1 C3 1.374(6) . ?
N1 C4 1.461(6) . ?
N2 C1 1.344(6) . ?
N2 C2 1.385(5) . ?
N2 C19 1.455(6) . ?
C2 C3 1.327(6) . ?
C4 C5 1.509(7) . ?
C5 C6 1.397(8) . ?
C5 C18 1.420(7) . ?
C6 C11 1.418(8) . ?
C6 C7 1.429(7) . ?
C7 C8 1.339(9) . ?
C8 C9 1.391(11) . ?
C9 C10 1.364(10) . ?
C10 C11 1.420(9) . ?
C11 C12 1.394(8) . ?
C12 C13 1.365(8) . ?
C13 C18 1.428(8) . ?
C13 C14 1.438(8) . ?
C14 C15 1.328(9) . ?
C15 C16 1.398(10) . ?
C16 C17 1.361(7) . ?
C17 C18 1.413(8) . ?
C19 C20 1.499(7) . ?
C20 C21 1.517(6) . ?
C21 C22 1.502(7) . ?
C22 C23 1.509(7) . ?
C23 C24 1.493(8) . ?
C24 C25 1.511(8) . ?
C25 C26 1.466(9) . ?
N3 C27 0.980(7) . ?
O1 C28 1.224(17) . ?
