#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061885.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_4061885
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C33 H32 Fe N O2 P Pd'
_chemical_formula_weight         667.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.5033(5)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   34.0896(4)
_cell_length_b                   8.8138(1)
_cell_length_c                   18.7679(2)
_cell_measurement_temperature    150
_cell_volume                     5525.7(1)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.605
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4061885
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pd Pd 0.853528(4) 0.181522(14) 0.044779(7) 0.01407(4) Uani 1 1 d . . .
Fe Fe 0.931885(7) 0.60644(3) 0.073759(13) 0.01694(6) Uani 1 1 d . . .
P P 0.888541(13) 0.29308(5) 0.14589(2) 0.01444(9) Uani 1 1 d . . .
N N 0.81883(4) 0.07474(16) -0.04986(8) 0.0172(3) Uani 1 1 d . . .
O1 O 0.92805(4) 0.33603(15) -0.09640(7) 0.0248(3) Uani 1 1 d . . .
O2 O 0.88224(4) 0.28728(14) -0.03042(6) 0.0198(3) Uani 1 1 d . . .
C1 C 0.95536(5) 0.38782(19) 0.08311(9) 0.0166(3) Uani 1 1 d . . .
C2 C 0.92923(5) 0.41417(19) 0.13308(9) 0.0165(3) Uani 1 1 d . . .
C3 C 0.94531(6) 0.5398(2) 0.17903(9) 0.0213(4) Uani 1 1 d . . .
H3 H 0.9344 0.5812 0.2164 0.026 Uiso 1 1 calc R . .
C4 C 0.98078(6) 0.5890(2) 0.15696(10) 0.0247(4) Uani 1 1 d . . .
H4 H 0.9972 0.6682 0.1776 0.030 Uiso 1 1 calc R . .
C5 C 0.98687(5) 0.4970(2) 0.09822(10) 0.0215(4) Uani 1 1 d . . .
H5 H 1.0079 0.5062 0.0736 0.026 Uiso 1 1 calc R . .
C6 C 0.87798(6) 0.6433(2) 0.00536(11) 0.0295(4) Uani 1 1 d . . .
H6 H 0.8572 0.5734 -0.0059 0.035 Uiso 1 1 calc R . .
C7 C 0.88365(6) 0.7479(2) 0.06402(11) 0.0264(4) Uani 1 1 d . . .
H7 H 0.8672 0.7588 0.0978 0.032 Uiso 1 1 calc R . .
C8 C 0.91867(6) 0.8327(2) 0.06209(11) 0.0266(4) Uani 1 1 d . . .
H8 H 0.9294 0.9088 0.0945 0.032 Uiso 1 1 calc R . .
C9 C 0.93450(6) 0.7812(2) 0.00208(11) 0.0304(4) Uani 1 1 d . . .
H9 H 0.9574 0.8180 -0.0120 0.037 Uiso 1 1 calc R . .
C10 C 0.90930(7) 0.6636(2) -0.03285(11) 0.0336(5) Uani 1 1 d . . .
H10 H 0.9128 0.6095 -0.0737 0.040 Uiso 1 1 calc R . .
C11 C 0.95160(5) 0.2640(2) 0.02696(10) 0.0202(3) Uani 1 1 d . . .
H11A H 0.9458 0.1688 0.0487 0.024 Uiso 1 1 calc R . .
H11B H 0.9769 0.2529 0.0113 0.024 Uiso 1 1 calc R . .
C12 C 0.91863(5) 0.29718(19) -0.03896(9) 0.0181(3) Uani 1 1 d . . .
C13 C 0.91374(5) 0.16493(19) 0.21749(9) 0.0162(3) Uani 1 1 d . . .
C14 C 0.89946(5) 0.0179(2) 0.22337(9) 0.0194(3) Uani 1 1 d . . .
H14 H 0.8771 -0.0154 0.1903 0.023 Uiso 1 1 calc R . .
C15 C 0.91822(6) -0.0789(2) 0.27788(10) 0.0241(4) Uani 1 1 d . . .
H15 H 0.9082 -0.1761 0.2815 0.029 Uiso 1 1 calc R . .
C16 C 0.95190(6) -0.0313(2) 0.32687(10) 0.0255(4) Uani 1 1 d . . .
H16 H 0.9644 -0.0961 0.3635 0.031 Uiso 1 1 calc R . .
C17 C 0.96682(6) 0.1131(2) 0.32101(11) 0.0296(4) Uani 1 1 d . . .
H17 H 0.9896 0.1448 0.3536 0.035 Uiso 1 1 calc R . .
C18 C 0.94802(6) 0.2112(2) 0.26679(10) 0.0253(4) Uani 1 1 d . . .
H18 H 0.9583 0.3081 0.2633 0.030 Uiso 1 1 calc R . .
C19 C 0.85861(5) 0.42379(19) 0.18809(9) 0.0174(3) Uani 1 1 d . . .
C20 C 0.86829(5) 0.4631(2) 0.26126(10) 0.0236(4) Uani 1 1 d . . .
H20 H 0.8889 0.4126 0.2921 0.028 Uiso 1 1 calc R . .
C21 C 0.84737(6) 0.5774(2) 0.28857(10) 0.0270(4) Uani 1 1 d . . .
H21 H 0.8539 0.6027 0.3376 0.032 Uiso 1 1 calc R . .
C22 C 0.81689(6) 0.6533(2) 0.24280(11) 0.0257(4) Uani 1 1 d . . .
H22 H 0.8034 0.7317 0.2608 0.031 Uiso 1 1 calc R . .
C23 C 0.82679(5) 0.4977(2) 0.14287(10) 0.0213(4) Uani 1 1 d . . .
H23 H 0.8193 0.4694 0.0943 0.026 Uiso 1 1 calc R . .
C24 C 0.80646(6) 0.6130(2) 0.17025(11) 0.0253(4) Uani 1 1 d . . .
H24 H 0.7857 0.6635 0.1397 0.030 Uiso 1 1 calc R . .
C25 C 0.78611(5) -0.0110(2) 0.04708(10) 0.0204(4) Uani 1 1 d . . .
C26 C 0.81232(5) 0.08579(19) 0.09427(10) 0.0188(3) Uani 1 1 d . . .
C27 C 0.80325(5) 0.1118(2) 0.16276(10) 0.0228(4) Uani 1 1 d . . .
H27 H 0.8199 0.1746 0.1954 0.027 Uiso 1 1 calc R . .
C28 C 0.76995(6) 0.0459(2) 0.18337(11) 0.0274(4) Uani 1 1 d . . .
H28 H 0.7652 0.0628 0.2298 0.033 Uiso 1 1 calc R . .
C29 C 0.74398(6) -0.0442(2) 0.13520(12) 0.0303(4) Uani 1 1 d . . .
H29 H 0.7215 -0.0860 0.1486 0.036 Uiso 1 1 calc R . .
C30 C 0.75198(6) -0.0715(2) 0.06661(12) 0.0266(4) Uani 1 1 d . . .
H30 H 0.7345 -0.1305 0.0335 0.032 Uiso 1 1 calc R . .
C31 C 0.79703(5) -0.0524(2) -0.02381(10) 0.0222(4) Uani 1 1 d . . .
H31A H 0.8137 -0.1424 -0.0176 0.027 Uiso 1 1 calc R . .
H31B H 0.7730 -0.0747 -0.0595 0.027 Uiso 1 1 calc R . .
C32 C 0.84243(6) 0.0177(2) -0.10254(10) 0.0252(4) Uani 1 1 d . . .
H32A H 0.8622 -0.0530 -0.0787 0.038 Uiso 1 1 calc R . .
H32B H 0.8555 0.1012 -0.1210 0.038 Uiso 1 1 calc R . .
H32C H 0.8249 -0.0320 -0.1420 0.038 Uiso 1 1 calc R . .
C33 C 0.79001(6) 0.1896(2) -0.08567(10) 0.0234(4) Uani 1 1 d . . .
H33A H 0.7737 0.1468 -0.1286 0.035 Uiso 1 1 calc R . .
H33B H 0.8043 0.2758 -0.0988 0.035 Uiso 1 1 calc R . .
H33C H 0.7732 0.2210 -0.0529 0.035 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 C26 2.0170(17) . ?
Pd O2 2.0903(12) . ?
Pd N 2.1452(14) . ?
Pd P 2.2559(4) . ?
Fe C3 2.0241(17) . ?
Fe C2 2.0396(16) . ?
Fe C7 2.0427(19) . ?
Fe C8 2.0466(18) . ?
Fe C6 2.0469(19) . ?
Fe C4 2.0498(18) . ?
Fe C10 2.0580(19) . ?
Fe C9 2.0590(19) . ?
Fe C5 2.0764(18) . ?
Fe C1 2.0805(17) . ?
P C2 1.8039(17) . ?
P C19 1.8215(17) . ?
P C13 1.8328(17) . ?
N C33 1.476(2) . ?
N C31 1.480(2) . ?
N C32 1.481(2) . ?
O1 C12 1.233(2) . ?
O2 C12 1.285(2) . ?
C1 C5 1.428(2) . ?
C1 C2 1.435(2) . ?
C1 C11 1.505(2) . ?
C2 C3 1.443(2) . ?
C3 C4 1.422(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.411(3) . ?
C6 C7 1.420(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.415(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.417(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.421(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.525(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.396(2) . ?
C13 C18 1.399(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.383(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.391(2) . ?
C19 C23 1.398(2) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.382(3) . ?
C21 H21 0.9300 . ?
C22 C24 1.384(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.394(3) . ?
C25 C26 1.413(2) . ?
C25 C31 1.496(3) . ?
C26 C27 1.400(3) . ?
C27 C28 1.397(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
