#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060786.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_4060786
loop_
_publ_author_name
'Skelton, Brian W.'
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om010727b
_journal_year                    2002
_chemical_formula_sum            'C31 H32 Cl2 O4 P2 Pd'
_chemical_formula_weight         707.81
_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                90.000(5)
_cell_angle_beta                 112.80(1)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   11.711(2)
_cell_length_b                   19.818(3)
_cell_length_c                   14.380(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3076.7(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.528
_refine_ls_R_factor_obs          0.0556
_refine_ls_wR_factor_obs         0.1717
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4060786
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pd1 Pd 0.74085(6) 0.16475(3) 1.10704(5) 0.0348(3) Uani 1 d . .
P1 P 0.8337(2) 0.19618(12) 1.00580(18) 0.0365(6) Uani 1 d . .
P2 P 0.5703(2) 0.20724(12) 0.98909(17) 0.0367(6) Uani 1 d . .
C1 C 0.7309(8) 0.2522(5) 0.9081(7) 0.045(2) Uani 1 d . .
H1A H 0.7328 0.2973 0.9347 0.054(13) Uiso 1 calc R .
H1B H 0.7562 0.2545 0.8514 0.054(13) Uiso 1 calc R .
C2 C 0.6017(9) 0.2222(5) 0.8755(7) 0.047(2) Uani 1 d . .
H2A H 0.5972 0.1801 0.8398 0.054(13) Uiso 1 calc R .
H2B H 0.5410 0.2531 0.8308 0.054(13) Uiso 1 calc R .
C3 C 0.5608(11) 0.1319(6) 1.1975(8) 0.053(3) Uani 1 d . .
C4 C 0.5021(16) 0.0790(7) 1.2424(15) 0.110(7) Uani 1 d . .
H4A H 0.5445 0.0785 1.3145 0.15(3) Uiso 1 calc R .
H4B H 0.5085 0.0353 1.2159 0.15(3) Uiso 1 calc R .
H4C H 0.4164 0.0898 1.2251 0.15(3) Uiso 1 calc R .
C5 C 0.9613(10) 0.1754(6) 1.2718(8) 0.053(3) Uani 1 d . .
C6 C 1.0920(11) 0.1670(7) 1.3444(10) 0.078(4) Uani 1 d . .
H6A H 1.1470 0.1787 1.3118 0.15(3) Uiso 1 calc R .
H6B H 1.1058 0.1210 1.3667 0.15(3) Uiso 1 calc R .
H6C H 1.1074 0.1961 1.4014 0.15(3) Uiso 1 calc R .
O1 O 0.6561(6) 0.1148(4) 1.1903(5) 0.0564(18) Uani 1 d . .
O2 O 0.5061(7) 0.1851(4) 1.1722(6) 0.065(2) Uani 1 d . .
O3 O 0.9146(6) 0.1293(3) 1.2076(5) 0.0449(15) Uani 1 d . .
O4 O 0.9065(7) 0.2277(4) 1.2750(6) 0.070(2) Uani 1 d . .
C2,1 C 0.8234(6) 0.0583(3) 0.9664(4) 0.051(2) Uani 1 d G .
H2,1 H 0.7974 0.0540 1.0196 0.062 Uiso 1 calc R .
C3,1 C 0.8362(8) 0.0012(2) 0.9150(6) 0.074(3) Uani 1 d G .
H3,1 H 0.8187 -0.0412 0.9338 0.088 Uiso 1 calc R .
C41 C 0.8751(7) 0.0076(3) 0.8356(6) 0.069(3) Uani 1 d G .
H4,1 H 0.8836 -0.0306 0.8012 0.083 Uiso 1 calc R .
C5,1 C 0.9012(7) 0.0710(3) 0.8075(4) 0.064(3) Uani 1 d G .
H5,1 H 0.9273 0.0753 0.7544 0.077 Uiso 1 calc R .
C6,1 C 0.8885(6) 0.1281(3) 0.8589(5) 0.049(2) Uani 1 d G .
H6,1 H 0.9060 0.1705 0.8401 0.058 Uiso 1 calc R .
C11 C 0.8495(6) 0.1217(2) 0.9384(4) 0.037(2) Uani 1 d G .
C2,2 C 1.0916(6) 0.1966(3) 1.0846(5) 0.056(3) Uani 1 d G .
H2,2 H 1.0856 0.1506 1.0705 0.067 Uiso 1 calc R .
C3,2 C 1.2072(4) 0.2270(4) 1.1284(6) 0.071(3) Uani 1 d G .
H3,2 H 1.2787 0.2013 1.1436 0.085 Uiso 1 calc R .
C4,2 C 1.2161(5) 0.2957(4) 1.1495(6) 0.077(4) Uani 1 d G .
H4,2 H 1.2935 0.3160 1.1788 0.092 Uiso 1 calc R .
C5,2 C 1.1093(7) 0.3340(3) 1.1267(7) 0.091(5) Uani 1 d G .
H5,2 H 1.1152 0.3800 1.1408 0.109 Uiso 1 calc R .
C6,2 C 0.9936(6) 0.3037(3) 1.0829(6) 0.071(3) Uani 1 d G .
H6,2 H 0.9222 0.3293 1.0677 0.085 Uiso 1 calc R .
C12 C 0.9847(4) 0.2350(3) 1.0618(5) 0.040(2) Uani 1 d G .
C2,3 C 0.6023(6) 0.3182(3) 1.1139(4) 0.052(3) Uani 1 d G .
H2,3 H 0.6652 0.2930 1.1612 0.062 Uiso 1 calc R .
C3,3 C 0.5775(7) 0.3832(3) 1.1374(5) 0.068(3) Uani 1 d G .
H3,3 H 0.6238 0.4015 1.2003 0.082 Uiso 1 calc R .
C43 C 0.4834(7) 0.4207(3) 1.0668(6) 0.074(4) Uani 1 d G .
H4,3 H 0.4669 0.4642 1.0825 0.089 Uiso 1 calc R .
C5,3 C 0.4142(6) 0.3934(3) 0.9727(5) 0.080(4) Uani 1 d G .
H5,3 H 0.3512 0.4185 0.9255 0.096 Uiso 1 calc R .
C6,3 C 0.4389(6) 0.3284(3) 0.9493(4) 0.061(3) Uani 1 d G .
H6,3 H 0.3926 0.3101 0.8863 0.073 Uiso 1 calc R .
C13 C 0.5330(6) 0.2908(3) 1.0199(4) 0.043(2) Uani 1 d G .
C2,4 C 0.3189(5) 0.1766(3) 0.9383(6) 0.057(3) Uani 1 d G .
H2,4 H 0.3098 0.2200 0.9592 0.068 Uiso 1 calc R .
C3,4 C 0.2169(4) 0.1340(4) 0.9005(6) 0.070(3) Uani 1 d G .
H3,4 H 0.1396 0.1489 0.8960 0.084 Uiso 1 calc R .
C4,4 C 0.2304(5) 0.0691(3) 0.8693(6) 0.067(3) Uani 1 d G .
H4,4 H 0.1621 0.0406 0.8440 0.080 Uiso 1 calc R .
C5,4 C 0.3459(7) 0.0469(3) 0.8761(6) 0.073(3) Uani 1 d G .
H5,4 H 0.3549 0.0035 0.8553 0.087 Uiso 1 calc R .
C6,4 C 0.4479(5) 0.0895(3) 0.9140(6) 0.061(3) Uani 1 d G .
H6,4 H 0.5252 0.0746 0.9185 0.074 Uiso 1 calc R .
C1,4 C 0.4344(4) 0.1543(3) 0.9451(5) 0.044(2) Uani 1 d G .
C7 C 0.003(2) 0.0118(11) 0.4197(15) 0.133(6) Uiso 1 d . .
Cl1 Cl -0.1219(14) 0.0302(8) 0.4100(13) 0.404(7) Uiso 1 d . .
Cl2 Cl 0.1593(14) -0.0225(8) 0.4736(12) 0.424(7) Uiso 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
Pd1 O1 2.078(7) . ?
Pd1 O3 2.108(6) . ?
Pd1 P1 2.218(2) . ?
Pd1 P2 2.225(2) . ?
P1 C12 1.807(5) . ?
P1 C11 1.815(5) . ?
P1 C1 1.829(9) . ?
P2 C1,4 1.803(5) . ?
P2 C13 1.811(5) . ?
P2 C2 1.833(9) . ?
C1 C2 1.521(14) . ?
C3 O1 1.210(12) . ?
C3 O2 1.213(13) . ?
C3 C4 1.528(16) . ?
C5 O4 1.230(13) . ?
C5 O3 1.263(13) . ?
C5 C6 1.491(16) . ?
C2,1 C3,1 1.3900 . ?
C2,1 C11 1.3900 . ?
C3,1 C41 1.3900 . ?
C41 C5,1 1.3900 . ?
C5,1 C6,1 1.3900 . ?
C6,1 C11 1.3900 . ?
C2,2 C3,2 1.3900 . ?
C2,2 C12 1.3900 . ?
C3,2 C4,2 1.3900 . ?
C4,2 C5,2 1.3900 . ?
C5,2 C6,2 1.3900 . ?
C6,2 C12 1.3900 . ?
C2,3 C3,3 1.3900 . ?
C2,3 C13 1.3900 . ?
C3,3 C43 1.3900 . ?
C43 C5,3 1.3900 . ?
C5,3 C6,3 1.3900 . ?
C6,3 C13 1.3900 . ?
C2,4 C3,4 1.3900 . ?
C2,4 C1,4 1.3900 . ?
C3,4 C4,4 1.3900 . ?
C4,4 C5,4 1.3900 . ?
C5,4 C6,4 1.3900 . ?
C6,4 C1,4 1.3900 . ?
C7 Cl1 1.46(2) . ?
C7 Cl2 1.82(2) . ?
Cl1 Cl2 1.894(18) 3_556 ?
Cl2 Cl1 1.894(18) 3_556 ?
