#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062873.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_4062873
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049727c
_journal_year                    2004
_chemical_formula_sum            'C26 H39 Cl2 N2 O P Pd'
_chemical_formula_weight         603.88
_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                104.5880(10)
_cell_angle_beta                 99.9120(10)
_cell_angle_gamma                97.6740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3128(9)
_cell_length_b                   11.2919(10)
_cell_length_c                   12.7707(11)
_cell_measurement_temperature    98(2)
_cell_volume                     1393.1(2)
_diffrn_ambient_temperature      98(2)
_exptl_crystal_density_diffrn    1.440
_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               4062873
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 0.72377(2) 0.71601(2) 0.670188(19) 0.01502(13) Uani 1 1 d . . .
P1 P 0.71143(8) 0.91360(7) 0.76481(7) 0.0187(2) Uani 1 1 d . . .
O1 O 0.89309(18) 0.77950(18) 0.61229(18) 0.0175(5) Uani 1 1 d . . .
N1 N 0.8025(2) 0.5234(2) 0.5016(2) 0.0118(6) Uani 1 1 d . . .
N2 N 0.7403(2) 0.4395(2) 0.6243(2) 0.0126(6) Uani 1 1 d . . .
C1 C 0.7509(3) 0.5436(3) 0.5926(3) 0.0120(8) Uani 1 1 d . . .
C2 C 0.8138(3) 0.3913(3) 0.4591(2) 0.0156(8) Uani 1 1 d . . .
H2A H 0.9016 0.3838 0.4392 0.019 Uiso 1 1 calc R . .
H2B H 0.7413 0.3470 0.3938 0.019 Uiso 1 1 calc R . .
C3 C 0.8001(3) 0.3427(3) 0.5577(2) 0.0180(8) Uani 1 1 d . . .
H3A H 0.7403 0.2603 0.5347 0.022 Uiso 1 1 calc R . .
H3B H 0.8883 0.3366 0.5989 0.022 Uiso 1 1 calc R . .
C4 C 0.8305(3) 0.6119(3) 0.4438(3) 0.0114(8) Uani 1 1 d . . .
C5 C 0.8162(3) 0.5731(3) 0.3300(3) 0.0174(8) Uani 1 1 d . . .
H5 H 0.7846 0.4875 0.2916 0.021 Uiso 1 1 calc R . .
C6 C 0.8472(3) 0.6568(3) 0.2708(3) 0.0199(8) Uani 1 1 d . . .
H6 H 0.8360 0.6294 0.1926 0.024 Uiso 1 1 calc R . .
C7 C 0.8945(3) 0.7804(3) 0.3279(3) 0.0209(9) Uani 1 1 d . . .
H7 H 0.9175 0.8388 0.2889 0.025 Uiso 1 1 calc R . .
C8 C 0.9086(3) 0.8195(3) 0.4411(3) 0.0188(8) Uani 1 1 d . . .
H8 H 0.9410 0.9052 0.4786 0.023 Uiso 1 1 calc R . .
C9 C 0.8772(3) 0.7381(3) 0.5029(3) 0.0135(8) Uani 1 1 d . . .
C10 C 0.7047(3) 0.4256(3) 0.7252(3) 0.0142(8) Uani 1 1 d . . .
C11 C 0.5835(3) 0.3500(3) 0.7177(3) 0.0144(8) Uani 1 1 d . . .
C12 C 0.5512(3) 0.3356(3) 0.8160(3) 0.0213(9) Uani 1 1 d . . .
H12 H 0.4686 0.2844 0.8125 0.026 Uiso 1 1 calc R . .
C13 C 0.6346(4) 0.3928(3) 0.9180(3) 0.0238(9) Uani 1 1 d . . .
C14 C 0.7541(3) 0.4675(3) 0.9212(3) 0.0216(9) Uani 1 1 d . . .
H14 H 0.8122 0.5083 0.9911 0.026 Uiso 1 1 calc R . .
C15 C 0.7924(3) 0.4849(3) 0.8263(3) 0.0156(8) Uani 1 1 d . . .
C16 C 0.4877(3) 0.2881(3) 0.6089(3) 0.0221(9) Uani 1 1 d . . .
H16A H 0.4813 0.3471 0.5644 0.033 Uiso 1 1 calc R . .
H16B H 0.3991 0.2610 0.6221 0.033 Uiso 1 1 calc R . .
H16C H 0.5200 0.2156 0.5691 0.033 Uiso 1 1 calc R . .
C17 C 0.5962(4) 0.3760(3) 1.0227(3) 0.0408(10) Uani 1 1 d . . .
H17A H 0.5172 0.4132 1.0336 0.061 Uiso 1 1 calc R . .
H17B H 0.6708 0.4168 1.0860 0.061 Uiso 1 1 calc R . .
H17C H 0.5755 0.2869 1.0167 0.061 Uiso 1 1 calc R . .
C18 C 0.9229(3) 0.5681(3) 0.8346(3) 0.0249(9) Uani 1 1 d . . .
H18A H 0.9050 0.6455 0.8185 0.037 Uiso 1 1 calc R . .
H18B H 0.9711 0.5255 0.7810 0.037 Uiso 1 1 calc R . .
H18C H 0.9777 0.5874 0.9096 0.037 Uiso 1 1 calc R . .
C19 C 0.5473(3) 0.6497(3) 0.7055(3) 0.0191(8) Uani 1 1 d . . .
H19A H 0.5034 0.5720 0.6488 0.029 Uiso 1 1 calc R . .
H19B H 0.4887 0.7113 0.7064 0.029 Uiso 1 1 calc R . .
H19C H 0.5650 0.6340 0.7782 0.029 Uiso 1 1 calc R . .
C20 C 0.6338(3) 0.9332(3) 0.8842(3) 0.0280(9) Uani 1 1 d . . .
H20A H 0.6376 1.0230 0.9180 0.034 Uiso 1 1 calc R . .
H20B H 0.5383 0.8923 0.8595 0.034 Uiso 1 1 calc R . .
C21 C 0.7032(3) 0.8778(3) 0.9708(3) 0.0379(10) Uani 1 1 d . . .
H21A H 0.6975 0.7884 0.9382 0.057 Uiso 1 1 calc R . .
H21B H 0.6592 0.8907 1.0339 0.057 Uiso 1 1 calc R . .
H21C H 0.7975 0.9188 0.9961 0.057 Uiso 1 1 calc R . .
C22 C 0.8771(3) 1.0126(3) 0.8182(3) 0.0208(9) Uani 1 1 d . . .
H22A H 0.9290 0.9772 0.8716 0.025 Uiso 1 1 calc R . .
H22B H 0.9230 1.0075 0.7557 0.025 Uiso 1 1 calc R . .
C23 C 0.8835(3) 1.1503(3) 0.8753(3) 0.0324(10) Uani 1 1 d . . .
H23A H 0.8320 1.1874 0.8242 0.049 Uiso 1 1 calc R . .
H23B H 0.9770 1.1937 0.8969 0.049 Uiso 1 1 calc R . .
H23C H 0.8455 1.1580 0.9415 0.049 Uiso 1 1 calc R . .
C24 C 0.6213(3) 0.9959(3) 0.6786(3) 0.0261(9) Uani 1 1 d . . .
H24A H 0.5293 0.9480 0.6457 0.031 Uiso 1 1 calc R . .
H24B H 0.6144 1.0782 0.7255 0.031 Uiso 1 1 calc R . .
C25 C 0.6901(3) 1.0143(3) 0.5862(3) 0.0272(9) Uani 1 1 d . . .
H25A H 0.7724 1.0769 0.6177 0.041 Uiso 1 1 calc R . .
H25B H 0.6300 1.0426 0.5333 0.041 Uiso 1 1 calc R . .
H25C H 0.7124 0.9353 0.5481 0.041 Uiso 1 1 calc R . .
Cl1 Cl 0.27208(9) 0.94685(8) 0.67942(8) 0.0435(3) Uani 1 1 d . . .
Cl2 Cl 0.23497(9) 0.80095(8) 0.83376(7) 0.0377(3) Uani 1 1 d . . .
C31 C 0.1648(3) 0.8968(3) 0.7581(3) 0.0316(10) Uani 1 1 d . . .
H31A H 0.0789 0.8500 0.7083 0.038 Uiso 1 1 calc R . .
H31B H 0.1457 0.9703 0.8101 0.038 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 2.030(3) . yes
Pd1 C19 2.041(3) . yes
Pd1 O1 2.1182(19) . yes
Pd1 P1 2.2858(9) . yes
P1 C20 1.820(3) . ?
P1 C24 1.826(3) . ?
P1 C22 1.827(3) . ?
O1 C9 1.329(4) . ?
N1 C1 1.340(3) . ?
N1 C4 1.413(4) . ?
N1 C2 1.481(3) . ?
N2 C1 1.334(3) . ?
N2 C10 1.438(4) . ?
N2 C3 1.480(3) . ?
C2 C3 1.515(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.383(4) . ?
C4 C9 1.408(4) . ?
C5 C6 1.390(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.390(4) . ?
C10 C15 1.390(4) . ?
C11 C12 1.395(4) . ?
C11 C16 1.500(4) . ?
C12 C13 1.377(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(4) . ?
C13 C17 1.507(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9500 . ?
C15 C18 1.507(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.524(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.529(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.520(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
Cl1 C31 1.747(3) . ?
Cl2 C31 1.768(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
