#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061816.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_4061816
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om058005y
_journal_year                    2005
_chemical_formula_sum            'C26 H28 Cl N O8 Pd S'
_chemical_formula_weight         656.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.939(2)
_cell_length_b                   11.314(2)
_cell_length_c                   22.949(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2779.8(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.568
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061816
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Pd Pd 0.20379(3) 0.68860(3) 0.432971(16) 0.02980(13) Uani 1 1 d . . .
Cl Cl 0.34885(12) 0.63910(14) 0.51805(6) 0.0458(3) Uani 1 1 d . . .
S S 0.02803(13) 0.74773(13) 0.36760(6) 0.0410(3) Uani 1 1 d . . .
O1 O 0.2768(4) 0.9440(4) 0.52863(16) 0.0463(9) Uani 1 1 d . . .
O2 O 0.1098(4) 0.9756(5) 0.45573(19) 0.0605(12) Uani 1 1 d . . .
O3 O 0.4618(4) 1.0342(3) 0.36370(17) 0.0439(9) Uani 1 1 d . . .
O4 O 0.3484(4) 1.0925(3) 0.42905(19) 0.0524(11) Uani 1 1 d . . .
O5 O 0.2334(3) 0.8738(3) 0.28706(15) 0.0421(9) Uani 1 1 d . . .
O6 O 0.3767(4) 0.7589(4) 0.25827(16) 0.0480(10) Uani 1 1 d . . .
O7 O 0.4522(4) 0.5541(4) 0.3268(2) 0.0571(11) Uani 1 1 d . . .
O8 O 0.6318(4) 0.6460(5) 0.3230(2) 0.0764(16) Uani 1 1 d . . .
N N 0.1091(4) 0.5212(4) 0.42306(18) 0.0378(10) Uani 1 1 d . . .
C1 C 0.1607(6) 0.4123(5) 0.4276(2) 0.0486(15) Uani 1 1 d . . .
C2 C 0.0877(8) 0.3131(6) 0.4327(3) 0.066(2) Uani 1 1 d . . .
H2A H 0.1236 0.2383 0.4371 0.080 Uiso 1 1 calc R . .
C3 C -0.0388(9) 0.3273(8) 0.4312(3) 0.082(3) Uani 1 1 d . . .
H3A H -0.0878 0.2625 0.4365 0.098 Uiso 1 1 calc R . .
C4 C -0.0916(7) 0.4385(8) 0.4218(3) 0.065(2) Uani 1 1 d . . .
H4A H -0.1771 0.4487 0.4186 0.078 Uiso 1 1 calc R . .
C5 C -0.0164(5) 0.5333(6) 0.4174(2) 0.0469(15) Uani 1 1 d . . .
C6 C -0.0698(5) 0.6552(6) 0.4045(3) 0.0512(16) Uani 1 1 d . . .
H6A H -0.0782 0.6924 0.4416 0.061 Uiso 1 1 calc R . .
H6B H -0.1525 0.6492 0.3794 0.061 Uiso 1 1 calc R . .
C7 C 0.2942(7) 0.4018(6) 0.4228(3) 0.0603(18) Uani 1 1 d . . .
H7A H 0.3281 0.4792 0.4196 0.090 Uiso 1 1 calc R . .
H7B H 0.2998 0.3564 0.3881 0.090 Uiso 1 1 calc R . .
H7C H 0.3405 0.3631 0.4576 0.090 Uiso 1 1 calc R . .
C8 C 0.0135(5) 0.6732(5) 0.2980(2) 0.0376(12) Uani 1 1 d . . .
C9 C 0.1092(6) 0.6054(5) 0.2847(3) 0.0472(14) Uani 1 1 d . . .
H9A H 0.1820 0.5931 0.3131 0.057 Uiso 1 1 calc R . .
C10 C 0.0957(7) 0.5557(6) 0.2285(3) 0.0622(18) Uani 1 1 d . . .
H10A H 0.1591 0.5094 0.2191 0.075 Uiso 1 1 calc R . .
C11 C -0.0134(7) 0.5756(7) 0.1862(3) 0.0643(19) Uani 1 1 d . . .
H11A H -0.0221 0.5427 0.1484 0.077 Uiso 1 1 calc R . .
C12 C -0.1077(7) 0.6429(7) 0.1995(3) 0.0622(19) Uani 1 1 d . . .
H12A H -0.1801 0.6552 0.1709 0.075 Uiso 1 1 calc R . .
C13 C -0.0957(6) 0.6928(6) 0.2557(3) 0.0525(15) Uani 1 1 d . . .
H13A H -0.1596 0.7388 0.2649 0.063 Uiso 1 1 calc R . .
C14 C 0.2726(4) 0.8518(4) 0.4365(2) 0.0298(10) Uani 1 1 d . . .
C15 C 0.3505(4) 0.8880(4) 0.4028(2) 0.0287(10) Uani 1 1 d . . .
C16 C 0.3971(4) 0.8047(4) 0.3614(2) 0.0299(10) Uani 1 1 d . . .
C17 C 0.4932(5) 0.7302(5) 0.3797(2) 0.0354(11) Uani 1 1 d . . .
C18 C 0.2113(5) 0.9322(5) 0.4736(2) 0.0352(11) Uani 1 1 d . . .
C19 C 0.2174(7) 1.0137(7) 0.5682(3) 0.0652(19) Uani 1 1 d . . .
H19A H 0.2714 1.0177 0.6068 0.098 Uiso 1 1 calc R . .
H19B H 0.1398 0.9773 0.5716 0.098 Uiso 1 1 calc R . .
H19C H 0.2016 1.0920 0.5524 0.098 Uiso 1 1 calc R . .
C20 C 0.3861(5) 1.0147(5) 0.4016(2) 0.0352(11) Uani 1 1 d . . .
C21 C 0.4988(7) 1.1553(6) 0.3575(3) 0.0630(18) Uani 1 1 d . . .
H21A H 0.5530 1.1592 0.3295 0.095 Uiso 1 1 calc R . .
H21B H 0.5421 1.1846 0.3954 0.095 Uiso 1 1 calc R . .
H21C H 0.4260 1.2028 0.3434 0.095 Uiso 1 1 calc R . .
C22 C 0.3372(4) 0.8080(5) 0.2971(2) 0.0325(10) Uani 1 1 d . . .
C23 C 0.1712(6) 0.8854(6) 0.2252(2) 0.0517(15) Uani 1 1 d . . .
H23A H 0.0981 0.9338 0.2224 0.078 Uiso 1 1 calc R . .
H23B H 0.1473 0.8086 0.2089 0.078 Uiso 1 1 calc R . .
H23C H 0.2270 0.9216 0.2031 0.078 Uiso 1 1 calc R . .
C24 C 0.5334(5) 0.6424(5) 0.3386(3) 0.0453(14) Uani 1 1 d . . .
C25 C 0.4847(9) 0.4608(7) 0.2900(4) 0.089(3) Uani 1 1 d . . .
H25A H 0.4205 0.4016 0.2841 0.134 Uiso 1 1 calc R . .
H25B H 0.5626 0.4260 0.3092 0.134 Uiso 1 1 calc R . .
H25C H 0.4926 0.4926 0.2522 0.134 Uiso 1 1 calc R . .
C26 C 0.5699(5) 0.7245(7) 0.4413(3) 0.0553(16) Uani 1 1 d . . .
H26A H 0.5404 0.7824 0.4657 0.083 Uiso 1 1 calc R . .
H26B H 0.6557 0.7404 0.4403 0.083 Uiso 1 1 calc R . .
H26C H 0.5631 0.6472 0.4575 0.083 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 C14 1.989(5) . ?
Pd N 2.148(4) . ?
Pd S 2.2828(15) . ?
Pd Cl 2.3179(15) . ?
S C8 1.784(5) . ?
S C6 1.825(6) . ?
O1 C18 1.324(6) . ?
O1 C19 1.454(7) . ?
O2 C18 1.206(6) . ?
O3 C20 1.336(6) . ?
O3 C21 1.445(7) . ?
O4 C20 1.204(6) . ?
O5 C22 1.337(6) . ?
O5 C23 1.450(6) . ?
O6 C22 1.203(6) . ?
O7 C24 1.327(7) . ?
O7 C25 1.441(8) . ?
O8 C24 1.203(7) . ?
N C1 1.350(8) . ?
N C5 1.359(7) . ?
C1 C2 1.396(9) . ?
C1 C7 1.491(9) . ?
C2 C3 1.387(12) . ?
C3 C4 1.382(12) . ?
C4 C5 1.368(8) . ?
C5 C6 1.503(9) . ?
C8 C9 1.383(8) . ?
C8 C13 1.394(7) . ?
C9 C10 1.387(8) . ?
C10 C11 1.393(10) . ?
C11 C12 1.367(10) . ?
C12 C13 1.388(9) . ?
C14 C15 1.328(7) . ?
C14 C18 1.497(7) . ?
C15 C20 1.487(7) . ?
C15 C16 1.500(6) . ?
C16 C17 1.346(7) . ?
C16 C22 1.487(7) . ?
C17 C26 1.490(8) . ?
C17 C24 1.496(7) . ?
