#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:30:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178515 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/18/4061887.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_4061887
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C34 H35 Cl Fe N O6 P Pd'
_chemical_formula_weight         782.30
_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                90.0
_cell_angle_beta                 108.3949(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.1227(2)
_cell_length_b                   11.5599(1)
_cell_length_c                   17.3407(2)
_cell_measurement_temperature    150
_cell_volume                     3256.98(6)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.595
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4061887
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 0.802224(6) 0.600878(10) 0.750316(6) 0.01712(4) Uani 1 1 d . . .
Fe Fe 0.785208(13) 0.44109(2) 0.513534(13) 0.02176(5) Uani 1 1 d . . .
P P 0.68667(2) 0.55920(3) 0.64938(2) 0.01769(7) Uani 1 1 d . . .
N N 0.90975(7) 0.61353(12) 0.85506(8) 0.0206(2) Uani 1 1 d . . .
O1 O 0.87589(7) 0.65402(10) 0.67645(7) 0.0243(2) Uani 1 1 d . . .
O2 O 0.92580(7) 0.74936(11) 0.59127(7) 0.0284(2) Uani 1 1 d . . .
C1 C 0.74055(9) 0.60577(14) 0.51268(9) 0.0222(3) Uani 1 1 d . . .
C2 C 0.70109(9) 0.52767(14) 0.55324(9) 0.0205(3) Uani 1 1 d . . .
C3 C 0.66174(10) 0.43891(15) 0.49648(10) 0.0263(3) Uani 1 1 d . . .
H3 H 0.6318 0.3769 0.5066 0.032 Uiso 1 1 calc R . .
C4 C 0.67678(10) 0.46282(18) 0.42182(10) 0.0315(4) Uani 1 1 d . . .
H4 H 0.6583 0.4188 0.3746 0.038 Uiso 1 1 calc R . .
C5 C 0.72463(11) 0.56496(16) 0.43161(10) 0.0291(3) Uani 1 1 d . . .
H5 H 0.7426 0.5996 0.3918 0.035 Uiso 1 1 calc R . .
C6 C 0.87895(13) 0.37320(19) 0.60741(12) 0.0423(5) Uani 1 1 d . . .
H6 H 0.8872 0.3851 0.6625 0.051 Uiso 1 1 calc R . .
C7 C 0.91137(11) 0.44152(18) 0.55796(14) 0.0396(5) Uani 1 1 d . . .
H7 H 0.9451 0.5059 0.5746 0.047 Uiso 1 1 calc R . .
C8 C 0.88368(12) 0.39514(17) 0.47792(13) 0.0374(4) Uani 1 1 d . . .
H8 H 0.8954 0.4240 0.4327 0.045 Uiso 1 1 calc R . .
C9 C 0.83484(12) 0.29675(17) 0.47988(13) 0.0376(4) Uani 1 1 d . . .
H9 H 0.8092 0.2490 0.4360 0.045 Uiso 1 1 calc R . .
C10 C 0.83178(13) 0.28361(17) 0.55995(13) 0.0395(4) Uani 1 1 d . . .
H10 H 0.8037 0.2262 0.5780 0.047 Uiso 1 1 calc R . .
C11 C 0.78301(10) 0.71751(14) 0.54592(10) 0.0254(3) Uani 1 1 d . . .
H11A H 0.7917 0.7612 0.5016 0.030 Uiso 1 1 calc R . .
H11B H 0.7469 0.7626 0.5676 0.030 Uiso 1 1 calc R . .
C12 C 0.86406(10) 0.70293(13) 0.61109(10) 0.0231(3) Uani 1 1 d . . .
C13 C 0.61548(9) 0.68062(13) 0.62089(9) 0.0212(3) Uani 1 1 d . . .
C14 C 0.55130(10) 0.67979(15) 0.54714(10) 0.0280(3) Uani 1 1 d . . .
H14 H 0.5414 0.6139 0.5147 0.034 Uiso 1 1 calc R . .
C15 C 0.50238(11) 0.77704(17) 0.52233(12) 0.0347(4) Uani 1 1 d . . .
H15 H 0.4596 0.7763 0.4734 0.042 Uiso 1 1 calc R . .
C16 C 0.51729(12) 0.87520(18) 0.57048(13) 0.0392(4) Uani 1 1 d . . .
H16 H 0.4839 0.9400 0.5541 0.047 Uiso 1 1 calc R . .
C17 C 0.58145(13) 0.87755(17) 0.64281(14) 0.0402(4) Uani 1 1 d . . .
H17 H 0.5915 0.9440 0.6747 0.048 Uiso 1 1 calc R . .
C18 C 0.63108(11) 0.78044(15) 0.66801(11) 0.0292(3) Uani 1 1 d . . .
H18 H 0.6747 0.7824 0.7163 0.035 Uiso 1 1 calc R . .
C19 C 0.63122(9) 0.43352(14) 0.66824(9) 0.0209(3) Uani 1 1 d . . .
C20 C 0.54793(10) 0.43579(15) 0.66141(10) 0.0260(3) Uani 1 1 d . . .
H20 H 0.5170 0.5023 0.6432 0.031 Uiso 1 1 calc R . .
C21 C 0.51113(11) 0.33811(17) 0.68196(12) 0.0339(4) Uani 1 1 d . . .
H21 H 0.4556 0.3397 0.6777 0.041 Uiso 1 1 calc R . .
C22 C 0.55647(12) 0.23895(17) 0.70867(12) 0.0361(4) Uani 1 1 d . . .
H22 H 0.5316 0.1745 0.7231 0.043 Uiso 1 1 calc R . .
C23 C 0.63927(11) 0.23514(16) 0.71412(12) 0.0335(4) Uani 1 1 d . . .
H23 H 0.6695 0.1677 0.7309 0.040 Uiso 1 1 calc R . .
C24 C 0.67656(10) 0.33238(15) 0.69440(10) 0.0272(3) Uani 1 1 d . . .
H24 H 0.7321 0.3302 0.6986 0.033 Uiso 1 1 calc R . .
C25 C 1.00593(11) 0.74291(18) 0.65315(13) 0.0360(4) Uani 1 1 d . . .
H25A H 1.0058 0.7898 0.6988 0.054 Uiso 1 1 calc R . .
H25B H 1.0473 0.7706 0.6312 0.054 Uiso 1 1 calc R . .
H25C H 1.0176 0.6641 0.6704 0.054 Uiso 1 1 calc R . .
C26 C 0.80563(9) 0.53386(12) 0.90862(9) 0.0197(3) Uani 1 1 d . . .
C27 C 0.74895(9) 0.56863(13) 0.83458(9) 0.0193(3) Uani 1 1 d . . .
C28 C 0.66743(9) 0.58537(15) 0.83162(10) 0.0255(3) Uani 1 1 d . . .
H28 H 0.6291 0.6115 0.7839 0.031 Uiso 1 1 calc R . .
C29 C 0.64271(10) 0.56334(17) 0.89942(11) 0.0296(3) Uani 1 1 d . . .
H29 H 0.5883 0.5765 0.8968 0.036 Uiso 1 1 calc R . .
C30 C 0.69820(10) 0.52211(15) 0.97061(10) 0.0274(3) Uani 1 1 d . . .
H30 H 0.6807 0.5035 1.0147 0.033 Uiso 1 1 calc R . .
C31 C 0.78036(10) 0.50879(13) 0.97558(10) 0.0241(3) Uani 1 1 d . . .
H31 H 0.8184 0.4831 1.0237 0.029 Uiso 1 1 calc R . .
C32 C 0.89432(10) 0.52843(15) 0.91305(10) 0.0263(3) Uani 1 1 d . . .
H32A H 0.9290 0.5460 0.9679 0.032 Uiso 1 1 calc R . .
H32B H 0.9077 0.4511 0.8994 0.032 Uiso 1 1 calc R . .
C33 C 0.98845(10) 0.58500(18) 0.84051(11) 0.0329(4) Uani 1 1 d . . .
H33A H 1.0011 0.6440 0.8073 0.049 Uiso 1 1 calc R . .
H33B H 0.9833 0.5118 0.8132 0.049 Uiso 1 1 calc R . .
H33C H 1.0318 0.5808 0.8916 0.049 Uiso 1 1 calc R . .
C34 C 0.91626(11) 0.73152(16) 0.88958(11) 0.0313(4) Uani 1 1 d . . .
H34A H 0.9624 0.7351 0.9385 0.047 Uiso 1 1 calc R . .
H34B H 0.8668 0.7498 0.9018 0.047 Uiso 1 1 calc R . .
H34C H 0.9238 0.7862 0.8509 0.047 Uiso 1 1 calc R . .
Cl Cl 0.83197(3) 0.00173(4) 0.73486(2) 0.03011(9) Uani 1 1 d . . .
O11 O 0.91127(10) -0.01849(16) 0.79274(12) 0.0643(5) Uani 1 1 d . . .
O12 O 0.76874(11) -0.02467(18) 0.76887(11) 0.0622(5) Uani 1 1 d . . .
O13 O 0.82813(12) 0.12137(18) 0.71394(18) 0.0896(8) Uani 1 1 d . . .
O14 O 0.82415(18) -0.0670(3) 0.66655(14) 0.1049(9) 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
Pd C27 1.9867(14) . ?
Pd N 2.1447(12) . ?
Pd O1 2.1515(11) . ?
Pd P 2.2417(4) . ?
Fe C9 2.0396(18) . ?
Fe C3 2.0404(16) . ?
Fe C8 2.0404(17) . ?
Fe C4 2.0434(16) . ?
Fe C2 2.0436(14) . ?
Fe C10 2.0476(19) . ?
Fe C6 2.0477(18) . ?
Fe C1 2.0498(15) . ?
Fe C7 2.0519(18) . ?
Fe C5 2.0529(17) . ?
P C2 1.7980(15) . ?
P C19 1.8208(16) . ?
P C13 1.8219(15) . ?
N C34 1.480(2) . ?
N C33 1.484(2) . ?
N C32 1.489(2) . ?
O1 C12 1.2249(19) . ?
O2 C12 1.3240(18) . ?
O2 C25 1.453(2) . ?
C1 C5 1.425(2) . ?
C1 C2 1.438(2) . ?
C1 C11 1.505(2) . ?
C2 C3 1.434(2) . ?
C3 C4 1.425(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.403(3) . ?
C6 C10 1.408(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.422(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.497(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C18 1.390(2) . ?
C13 C14 1.399(2) . ?
C14 C15 1.387(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.394(2) . ?
C19 C24 1.398(2) . ?
C20 C21 1.393(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.392(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(2) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.392(2) . ?
C26 C27 1.402(2) . ?
C26 C32 1.497(2) . ?
C27 C28 1.394(2) . ?
C28 C29 1.393(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(2) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
Cl O14 1.397(2) . ?
Cl O12 1.4199(16) . ?
Cl O13 1.4261(19) . ?
Cl O11 1.4303(16) . ?
