#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:11:17 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178496 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060735.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_4060735
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C44 H32 Cl2 O P2 Pd'
_chemical_formula_sum            'C44 H32 Cl2 O P2 Pd'
_chemical_formula_weight         815.94
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.0000(1)
_cell_angle_beta                 108.33(1)
_cell_angle_gamma                90.0000(1)
_cell_formula_units_Z            2
_cell_length_a                   11.940(3)
_cell_length_b                   11.711(3)
_cell_length_c                   13.548(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1798.4(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.507
_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'
_cod_database_code               4060735
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.318858(16) 0.606338(18) 0.222022(13) 0.02106(5) Uani 1 1 d . . .
Cl1 Cl 0.51118(6) 0.55300(6) 0.27962(6) 0.03242(16) Uani 1 1 d . . .
Cl2 Cl 0.36797(7) 0.80117(7) 0.22523(8) 0.0415(2) Uani 1 1 d . . .
P1 P 0.06316(6) 0.66071(6) 0.22588(5) 0.01997(13) Uani 1 1 d . . .
P2 P 0.27470(6) 0.41943(6) 0.20004(5) 0.01917(14) Uani 1 1 d . . .
O1 O 0.14202(17) 0.65023(16) 0.15768(14) 0.0221(4) Uani 1 1 d . . .
C1 C -0.0818(2) 0.6099(3) 0.15247(18) 0.0225(5) Uani 1 1 d . . .
C2 C -0.0984(3) 0.5666(2) 0.0531(2) 0.0244(6) Uani 1 1 d . . .
H2A H -0.0355 0.5634 0.0265 0.029 Uiso 1 1 calc R . .
C3 C -0.2092(3) 0.5281(3) -0.0063(2) 0.0296(6) Uani 1 1 d . . .
H3A H -0.2202 0.4986 -0.0724 0.036 Uiso 1 1 calc R . .
C4 C -0.3031(3) 0.5335(3) 0.0324(3) 0.0349(7) Uani 1 1 d . . .
H4A H -0.3771 0.5076 -0.0074 0.042 Uiso 1 1 calc R . .
C5 C -0.2863(3) 0.5777(3) 0.1309(3) 0.0372(8) Uani 1 1 d . . .
H5A H -0.3495 0.5815 0.1570 0.045 Uiso 1 1 calc R . .
C6 C -0.1770(2) 0.6161(3) 0.1902(2) 0.0314(6) Uani 1 1 d . . .
H6A H -0.1669 0.6463 0.2559 0.038 Uiso 1 1 calc R . .
C7 C 0.0449(3) 0.8069(3) 0.2597(2) 0.0247(6) Uani 1 1 d . . .
C8 C 0.0736(3) 0.8928(3) 0.2023(2) 0.0277(6) Uani 1 1 d . . .
H8A H 0.1075 0.8748 0.1512 0.033 Uiso 1 1 calc R . .
C9 C 0.0520(3) 1.0064(2) 0.2208(2) 0.0324(7) Uani 1 1 d . . .
H9A H 0.0710 1.0642 0.1818 0.039 Uiso 1 1 calc R . .
C10 C 0.0023(3) 1.0330(3) 0.2970(3) 0.0329(7) Uani 1 1 d . . .
H10A H -0.0137 1.1088 0.3080 0.040 Uiso 1 1 calc R . .
C11 C -0.0240(3) 0.9477(3) 0.3575(3) 0.0325(7) Uani 1 1 d . . .
H11A H -0.0545 0.9666 0.4107 0.039 Uiso 1 1 calc R . .
C12 C -0.0044(3) 0.8337(3) 0.3380(2) 0.0299(6) Uani 1 1 d . . .
H12A H -0.0239 0.7759 0.3768 0.036 Uiso 1 1 calc R . .
C13 C 0.1275(2) 0.5844(2) 0.34637(19) 0.0216(6) Uani 1 1 d . . .
C14 C 0.1258(2) 0.4656(2) 0.34860(19) 0.0205(5) Uani 1 1 d . . .
C15 C 0.1855(2) 0.4066(2) 0.4429(2) 0.0212(5) Uani 1 1 d . . .
C16 C 0.2537(2) 0.4705(2) 0.5304(2) 0.0231(5) Uani 1 1 d . . .
C17 C 0.2562(2) 0.5915(3) 0.52394(19) 0.0262(6) Uani 1 1 d . . .
H17A H 0.3008 0.6335 0.5810 0.031 Uiso 1 1 calc R . .
C18 C 0.1948(3) 0.6461(2) 0.4359(2) 0.0259(6) Uani 1 1 d . . .
H18A H 0.1965 0.7255 0.4336 0.031 Uiso 1 1 calc R . .
C19 C 0.1815(3) 0.2867(2) 0.4512(2) 0.0247(6) Uani 1 1 d . . .
H19A H 0.1366 0.2442 0.3945 0.030 Uiso 1 1 calc R . .
C20 C 0.2425(3) 0.2318(3) 0.5413(2) 0.0296(6) Uani 1 1 d . . .
H20A H 0.2377 0.1528 0.5458 0.035 Uiso 1 1 calc R . .
C21 C 0.3136(3) 0.2957(3) 0.6283(2) 0.0309(6) Uani 1 1 d . . .
H21A H 0.3566 0.2583 0.6889 0.037 Uiso 1 1 calc R . .
C22 C 0.3182(3) 0.4116(3) 0.6222(2) 0.0292(6) Uani 1 1 d . . .
H22A H 0.3643 0.4528 0.6791 0.035 Uiso 1 1 calc R . .
C23 C 0.1201(2) 0.3780(2) 0.17713(19) 0.0196(5) Uani 1 1 d . . .
C24 C 0.0653(3) 0.3986(2) 0.2527(2) 0.0191(6) Uani 1 1 d . . .
C25 C -0.0490(2) 0.3521(2) 0.2409(2) 0.0207(5) Uani 1 1 d . . .
C26 C -0.1085(2) 0.2888(2) 0.1496(2) 0.0234(5) Uani 1 1 d . . .
C27 C -0.0524(3) 0.2727(2) 0.0737(2) 0.0248(6) Uani 1 1 d . . .
H27A H -0.0913 0.2330 0.0132 0.030 Uiso 1 1 calc R . .
C28 C 0.0588(2) 0.3146(2) 0.0873(2) 0.0234(5) Uani 1 1 d . . .
H28A H 0.0947 0.3011 0.0366 0.028 Uiso 1 1 calc R . .
C29 C -0.1063(3) 0.3672(3) 0.3174(2) 0.0266(6) Uani 1 1 d . . .
H29A H -0.0691 0.4089 0.3771 0.032 Uiso 1 1 calc R . .
C30 C -0.2143(3) 0.3217(3) 0.3046(2) 0.0323(7) Uani 1 1 d . . .
H30A H -0.2510 0.3334 0.3549 0.039 Uiso 1 1 calc R . .
C31 C -0.2721(3) 0.2558(3) 0.2141(3) 0.0341(7) Uani 1 1 d . . .
H31A H -0.3447 0.2221 0.2070 0.041 Uiso 1 1 calc R . .
C32 C -0.2213(3) 0.2425(3) 0.1390(2) 0.0299(6) Uani 1 1 d . . .
H32A H -0.2611 0.2022 0.0791 0.036 Uiso 1 1 calc R . .
C33 C 0.3511(2) 0.3115(2) 0.2933(2) 0.0235(5) Uani 1 1 d . . .
C34 C 0.4263(3) 0.3379(3) 0.3922(2) 0.0286(6) Uani 1 1 d . . .
H34A H 0.4424 0.4137 0.4119 0.034 Uiso 1 1 calc R . .
C35 C 0.4772(3) 0.2504(3) 0.4617(2) 0.0394(8) Uani 1 1 d . . .
H35A H 0.5273 0.2680 0.5277 0.047 Uiso 1 1 calc R . .
C36 C 0.4533(3) 0.1376(3) 0.4325(3) 0.0445(9) Uani 1 1 d . . .
H36A H 0.4872 0.0798 0.4794 0.053 Uiso 1 1 calc R . .
C37 C 0.3794(3) 0.1099(4) 0.3340(2) 0.0406(7) Uani 1 1 d . . .
H37A H 0.3647 0.0339 0.3143 0.049 Uiso 1 1 calc R . .
C38 C 0.3277(3) 0.1968(3) 0.2653(2) 0.0315(7) Uani 1 1 d . . .
H38A H 0.2768 0.1786 0.1997 0.038 Uiso 1 1 calc R . .
C39 C 0.3098(2) 0.3889(2) 0.0812(2) 0.0218(5) Uani 1 1 d . . .
C40 C 0.4109(3) 0.3273(3) 0.0859(2) 0.0317(7) Uani 1 1 d . . .
H40A H 0.4539 0.2916 0.1475 0.038 Uiso 1 1 calc R . .
C41 C 0.4478(3) 0.3189(3) -0.0014(2) 0.0361(7) Uani 1 1 d . . .
H41A H 0.5157 0.2780 0.0020 0.043 Uiso 1 1 calc R . .
C42 C 0.3841(3) 0.3708(3) -0.0931(2) 0.0333(7) Uani 1 1 d . . .
H42A H 0.4086 0.3641 -0.1516 0.040 Uiso 1 1 calc R . .
C43 C 0.2842(3) 0.4326(3) -0.0984(2) 0.0348(7) Uani 1 1 d . . .
H43A H 0.2419 0.4682 -0.1603 0.042 Uiso 1 1 calc R . .
C44 C 0.2463(3) 0.4420(3) -0.0115(2) 0.0284(6) Uani 1 1 d . . .
H44A H 0.1788 0.4837 -0.0153 0.034 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 O1 2.0796(19) . ?
Pd1 P2 2.2493(8) . ?
Pd1 Cl1 2.2684(9) . ?
Pd1 Cl2 2.3528(9) . ?
P1 O1 1.517(2) . ?
P1 C7 1.803(3) . ?
P1 C1 1.805(3) . ?
P1 C13 1.807(3) . ?
P2 C33 1.817(3) . ?
P2 C39 1.822(3) . ?
P2 C23 1.838(3) . ?
C1 C6 1.387(4) . ?
C1 C2 1.394(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.380(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.375(4) . ?
C7 C8 1.379(4) . ?
C7 C12 1.401(4) . ?
C8 C9 1.394(4) . ?
C9 C10 1.378(5) . ?
C10 C11 1.389(5) . ?
C11 C12 1.395(4) . ?
C13 C14 1.391(4) . ?
C13 C18 1.423(4) . ?
C14 C15 1.431(4) . ?
C14 C24 1.495(4) . ?
C15 C19 1.411(4) . ?
C15 C16 1.422(4) . ?
C16 C22 1.418(4) . ?
C16 C17 1.421(4) . ?
C17 C18 1.349(4) . ?
C19 C20 1.369(4) . ?
C20 C21 1.429(4) . ?
C21 C22 1.361(5) . ?
C23 C24 1.399(4) . ?
C23 C28 1.417(4) . ?
C24 C25 1.430(4) . ?
C25 C29 1.421(4) . ?
C25 C26 1.426(4) . ?
C26 C27 1.405(4) . ?
C26 C32 1.417(4) . ?
C27 C28 1.373(4) . ?
C29 C30 1.355(4) . ?
C30 C31 1.429(5) . ?
C31 C32 1.346(5) . ?
C33 C34 1.393(4) . ?
C33 C38 1.400(4) . ?
C34 C35 1.394(4) . ?
C35 C36 1.382(5) . ?
C36 C37 1.388(5) . ?
C37 C38 1.386(5) . ?
C39 C40 1.391(4) . ?
C39 C44 1.393(4) . ?
C40 C41 1.389(4) . ?
C41 C42 1.377(5) . ?
C42 C43 1.378(5) . ?
C43 C44 1.392(4) . ?
