#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061815.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_4061815
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om058005y
_journal_year                    2005
_chemical_formula_sum            'C18 H26 Cl N O4 Pd S'
_chemical_formula_weight         494.31
_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                81.30(3)
_cell_angle_beta                 69.67(3)
_cell_angle_gamma                71.66(3)
_cell_formula_units_Z            2
_cell_length_a                   10.242(2)
_cell_length_b                   10.271(2)
_cell_length_c                   11.162(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1044.0(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.573
_cod_database_code               4061815
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
Pd Pd 0.01653(2) 0.12148(2) 0.29535(2) 0.03296(8) Uani 1 1 d . . .
Cl Cl 0.21433(9) -0.07548(8) 0.27154(9) 0.0522(2) Uani 1 1 d . . .
S S -0.16768(8) 0.31214(7) 0.37160(7) 0.03570(17) Uani 1 1 d . . .
N N -0.1582(3) 0.0426(2) 0.2900(2) 0.0344(5) Uani 1 1 d . . .
O1 O 0.2102(2) 0.2551(2) 0.0529(2) 0.0518(6) Uani 1 1 d . . .
O2 O 0.3913(2) 0.1946(2) 0.1358(2) 0.0493(6) Uani 1 1 d . . .
O3 O 0.3353(3) 0.3876(2) 0.3991(2) 0.0589(6) Uani 1 1 d . . .
O4 O 0.2429(2) 0.4657(2) 0.2393(2) 0.0506(6) Uani 1 1 d . . .
C1 C -0.1466(4) -0.0545(3) 0.2147(3) 0.0411(7) Uani 1 1 d . . .
C2 C -0.2680(4) -0.0844(3) 0.2109(4) 0.0547(9) Uani 1 1 d . . .
H2A H -0.2571 -0.1513 0.1579 0.066 Uiso 1 1 calc R . .
C3 C -0.4034(4) -0.0161(4) 0.2846(4) 0.0588(10) Uani 1 1 d . . .
H3A H -0.4851 -0.0369 0.2838 0.071 Uiso 1 1 calc R . .
C4 C -0.4163(3) 0.0836(3) 0.3599(3) 0.0497(8) Uani 1 1 d . . .
H4A H -0.5074 0.1324 0.4104 0.060 Uiso 1 1 calc R . .
C5 C -0.2931(3) 0.1114(3) 0.3603(3) 0.0367(7) Uani 1 1 d . . .
C6 C -0.0002(4) -0.1309(4) 0.1335(4) 0.0634(10) Uani 1 1 d . . .
H6A H 0.0721 -0.0979 0.1455 0.095 Uiso 1 1 calc R . .
H6B H 0.0044 -0.1168 0.0453 0.095 Uiso 1 1 calc R . .
H6C H 0.0171 -0.2270 0.1575 0.095 Uiso 1 1 calc R . .
C7 C -0.3055(3) 0.2229(3) 0.4396(3) 0.0433(7) Uani 1 1 d . . .
H7A H -0.3007 0.1831 0.5230 0.052 Uiso 1 1 calc R . .
H7B H -0.4000 0.2893 0.4522 0.052 Uiso 1 1 calc R . .
C8 C -0.2234(3) 0.4370(3) 0.2479(3) 0.0392(7) Uani 1 1 d . . .
C9 C -0.2410(5) 0.3691(4) 0.1456(3) 0.0692(12) Uani 1 1 d . . .
H9A H -0.2710 0.4378 0.0844 0.104 Uiso 1 1 calc R . .
H9B H -0.3132 0.3208 0.1842 0.104 Uiso 1 1 calc R . .
H9C H -0.1502 0.3055 0.1032 0.104 Uiso 1 1 calc R . .
C10 C -0.3639(3) 0.5418(3) 0.3162(3) 0.0502(8) Uani 1 1 d . . .
H10A H -0.3961 0.6083 0.2546 0.075 Uiso 1 1 calc R . .
H10B H -0.3472 0.5872 0.3763 0.075 Uiso 1 1 calc R . .
H10C H -0.4369 0.4958 0.3607 0.075 Uiso 1 1 calc R . .
C11 C -0.1022(4) 0.5064(3) 0.1920(4) 0.0632(10) Uani 1 1 d . . .
H11A H -0.1238 0.5741 0.1269 0.095 Uiso 1 1 calc R . .
H11B H -0.0121 0.4388 0.1553 0.095 Uiso 1 1 calc R . .
H11C H -0.0944 0.5499 0.2585 0.095 Uiso 1 1 calc R . .
C12 C 0.1566(3) 0.2245(3) 0.2807(3) 0.0327(6) Uani 1 1 d . . .
C13 C 0.1665(3) 0.2864(3) 0.3728(3) 0.0366(7) Uani 1 1 d . . .
C14 C 0.0907(4) 0.2682(4) 0.5132(3) 0.0548(9) Uani 1 1 d . . .
H14A H 0.0341 0.2055 0.5264 0.082 Uiso 1 1 calc R . .
H14B H 0.0282 0.3553 0.5462 0.082 Uiso 1 1 calc R . .
H14C H 0.1615 0.2323 0.5569 0.082 Uiso 1 1 calc R . .
C15 C 0.2503(3) 0.2298(3) 0.1448(3) 0.0358(6) Uani 1 1 d . . .
C16 C 0.4927(4) 0.1920(4) 0.0082(4) 0.0727(12) Uani 1 1 d . . .
H16A H 0.5897 0.1663 0.0122 0.109 Uiso 1 1 calc R . .
H16B H 0.4721 0.2815 -0.0334 0.109 Uiso 1 1 calc R . .
H16C H 0.4838 0.1265 -0.0393 0.109 Uiso 1 1 calc R . .
C17 C 0.2590(3) 0.3811(3) 0.3401(3) 0.0410(7) Uani 1 1 d . . .
C18 C 0.3285(4) 0.5612(3) 0.1991(4) 0.0674(11) Uani 1 1 d . . .
H18A H 0.3087 0.6162 0.1264 0.101 Uiso 1 1 calc R . .
H18B H 0.4297 0.5116 0.1762 0.101 Uiso 1 1 calc R . .
H18C H 0.3043 0.6196 0.2677 0.101 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
Pd C12 1.986(3) . ?
Pd N 2.206(2) . ?
Pd S 2.2764(12) . ?
Pd Cl 2.3403(12) . ?
S C7 1.808(3) . ?
S C8 1.852(3) . ?
N C1 1.351(3) . ?
N C5 1.351(4) . ?
O1 C15 1.197(3) . ?
O2 C15 1.345(3) . ?
O2 C16 1.440(4) . ?
O3 C17 1.205(3) . ?
O4 C17 1.338(4) . ?
O4 C18 1.437(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.488(4) . ?
C2 C3 1.364(5) . ?
C3 C4 1.367(5) . ?
C4 C5 1.380(4) . ?
C5 C7 1.499(4) . ?
C8 C9 1.512(4) . ?
C8 C10 1.523(4) . ?
C8 C11 1.523(4) . ?
C12 C13 1.334(4) . ?
C12 C15 1.490(4) . ?
C13 C17 1.487(4) . ?
C13 C14 1.500(4) . ?
