#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/16/4061696.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_4061696
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0505561
_journal_year                    2005
_chemical_formula_sum            'C25 H46 P2 Pd'
_chemical_formula_weight         514.96
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.156(2)
_cell_length_b                   15.780(3)
_cell_length_c                   30.671(6)
_cell_measurement_temperature    293(2)
_cell_volume                     5399.7(19)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.267
_cod_database_code               4061696
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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 0.587658(16) 0.351774(13) 0.120993(7) 0.04287(8) Uani 1 1 d . . .
P1 P 0.76714(6) 0.35086(4) 0.08459(2) 0.04458(16) Uani 1 1 d . . .
P2 P 0.42622(5) 0.38476(4) 0.16378(2) 0.04248(16) Uani 1 1 d . . .
C1 C 0.6690(2) 0.44715(15) 0.15704(8) 0.0404(5) Uani 1 1 d . . .
C2 C 0.7846(2) 0.47639(17) 0.14702(9) 0.0485(6) Uani 1 1 d . . .
C3 C 0.8413(3) 0.53697(17) 0.17264(10) 0.0572(7) Uani 1 1 d . . .
H3 H 0.9191 0.5537 0.1659 0.069 Uiso 1 1 calc R . .
C4 C 0.7837(3) 0.57227(19) 0.20770(10) 0.0642(8) Uani 1 1 d . . .
H4 H 0.8214 0.6135 0.2244 0.077 Uiso 1 1 calc R . .
C5 C 0.6694(3) 0.54596(17) 0.21784(9) 0.0559(7) Uani 1 1 d . . .
H5 H 0.6293 0.5704 0.2413 0.067 Uiso 1 1 calc R . .
C6 C 0.6128(2) 0.48276(16) 0.19322(8) 0.0443(6) Uani 1 1 d . . .
C7 C 0.4919(2) 0.45091(18) 0.20719(9) 0.0531(6) Uani 1 1 d . . .
H7A H 0.4395 0.4985 0.2132 0.064 Uiso 1 1 calc R . .
H7B H 0.4999 0.4178 0.2337 0.064 Uiso 1 1 calc R . .
C8 C 0.8438(3) 0.4467(2) 0.10542(12) 0.0749(10) Uani 1 1 d . . .
H8A H 0.9275 0.4340 0.1110 0.090 Uiso 1 1 calc R . .
H8B H 0.8402 0.4913 0.0837 0.090 Uiso 1 1 calc R . .
C9 C 0.5033(3) 0.2471(2) 0.08500(11) 0.0730(10) Uani 1 1 d . . .
H9A H 0.5277 0.2492 0.0550 0.109 Uiso 1 1 calc R . .
H9B H 0.4177 0.2522 0.0868 0.109 Uiso 1 1 calc R . .
H9C H 0.5277 0.1940 0.0975 0.109 Uiso 1 1 calc R . .
C10 C 0.3176(2) 0.45616(19) 0.13477(10) 0.0569(7) Uani 1 1 d . . .
C11 C 0.3869(3) 0.5364(2) 0.12280(12) 0.0763(10) Uani 1 1 d . . .
H11A H 0.4560 0.5214 0.1058 0.114 Uiso 1 1 calc R . .
H11B H 0.4120 0.5648 0.1489 0.114 Uiso 1 1 calc R . .
H11C H 0.3362 0.5733 0.1061 0.114 Uiso 1 1 calc R . .
C12 C 0.2784(3) 0.4136(3) 0.09175(12) 0.0849(11) Uani 1 1 d . . .
H12A H 0.2342 0.3629 0.0981 0.127 Uiso 1 1 calc R . .
H12B H 0.3480 0.3996 0.0748 0.127 Uiso 1 1 calc R . .
H12C H 0.2286 0.4519 0.0755 0.127 Uiso 1 1 calc R . .
C13 C 0.2073(3) 0.4817(3) 0.16162(13) 0.0861(11) Uani 1 1 d . . .
H13A H 0.1627 0.4318 0.1694 0.129 Uiso 1 1 calc R . .
H13B H 0.1575 0.5188 0.1447 0.129 Uiso 1 1 calc R . .
H13C H 0.2327 0.5103 0.1876 0.129 Uiso 1 1 calc R . .
C14 C 0.3488(3) 0.29889(18) 0.19589(10) 0.0606(8) Uani 1 1 d . . .
C15 C 0.2800(3) 0.3310(3) 0.23580(13) 0.0866(11) Uani 1 1 d . . .
H15A H 0.3328 0.3635 0.2540 0.130 Uiso 1 1 calc R . .
H15B H 0.2495 0.2836 0.2520 0.130 Uiso 1 1 calc R . .
H15C H 0.2145 0.3660 0.2265 0.130 Uiso 1 1 calc R . .
C16 C 0.4515(4) 0.2408(2) 0.21094(15) 0.0961(13) Uani 1 1 d . . .
H16A H 0.4953 0.2210 0.1860 0.144 Uiso 1 1 calc R . .
H16B H 0.4191 0.1932 0.2265 0.144 Uiso 1 1 calc R . .
H16C H 0.5044 0.2719 0.2298 0.144 Uiso 1 1 calc R . .
C17 C 0.2630(3) 0.2472(3) 0.16777(14) 0.0925(12) Uani 1 1 d . . .
H17A H 0.3043 0.2276 0.1422 0.139 Uiso 1 1 calc R . .
H17B H 0.1964 0.2820 0.1593 0.139 Uiso 1 1 calc R . .
H17C H 0.2343 0.1995 0.1841 0.139 Uiso 1 1 calc R . .
C18 C 0.8681(3) 0.2616(2) 0.09905(12) 0.0691(9) Uani 1 1 d . . .
C19 C 0.9908(3) 0.2644(2) 0.07700(13) 0.0842(11) Uani 1 1 d . . .
H19A H 1.0267 0.3189 0.0817 0.126 Uiso 1 1 calc R . .
H19B H 0.9815 0.2547 0.0463 0.126 Uiso 1 1 calc R . .
H19C H 1.0413 0.2212 0.0892 0.126 Uiso 1 1 calc R . .
C20 C 0.8857(4) 0.2702(4) 0.14997(14) 0.1153(17) Uani 1 1 d . . .
H20A H 0.9240 0.3232 0.1564 0.173 Uiso 1 1 calc R . .
H20B H 0.9347 0.2245 0.1603 0.173 Uiso 1 1 calc R . .
H20C H 0.8090 0.2682 0.1641 0.173 Uiso 1 1 calc R . .
C21 C 0.8094(4) 0.1780(3) 0.0932(2) 0.132(2) Uani 1 1 d . . .
H21A H 0.7330 0.1782 0.1076 0.198 Uiso 1 1 calc R . .
H21B H 0.8590 0.1345 0.1056 0.198 Uiso 1 1 calc R . .
H21C H 0.7983 0.1672 0.0627 0.198 Uiso 1 1 calc R . .
C22 C 0.7624(3) 0.3726(3) 0.02425(12) 0.0809(11) Uani 1 1 d . . .
C23 C 0.8785(4) 0.4091(3) 0.00527(12) 0.0972(13) Uani 1 1 d . . .
H23A H 0.9431 0.3700 0.0102 0.146 Uiso 1 1 calc R . .
H23B H 0.8963 0.4621 0.0192 0.146 Uiso 1 1 calc R . .
H23C H 0.8688 0.4180 -0.0255 0.146 Uiso 1 1 calc R . .
C24 C 0.7374(5) 0.2886(4) -0.00085(13) 0.132(2) Uani 1 1 d . . .
H24A H 0.6645 0.2637 0.0098 0.197 Uiso 1 1 calc R . .
H24B H 0.8027 0.2500 0.0036 0.197 Uiso 1 1 calc R . .
H24C H 0.7295 0.3005 -0.0314 0.197 Uiso 1 1 calc R . .
C25 C 0.6581(5) 0.4309(4) 0.01662(16) 0.160(3) Uani 1 1 d . . .
H25A H 0.5866 0.4059 0.0284 0.240 Uiso 1 1 calc R . .
H25B H 0.6480 0.4398 -0.0141 0.240 Uiso 1 1 calc R . .
H25C H 0.6729 0.4842 0.0307 0.240 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 2.076(2) . ?
Pd1 C9 2.199(3) . ?
Pd1 P2 2.2885(7) . ?
Pd1 P1 2.2927(8) . ?
P1 C8 1.851(3) . ?
P1 C18 1.857(3) . ?
P1 C22 1.883(4) . ?
P2 C7 1.844(3) . ?
P2 C10 1.879(3) . ?
P2 C14 1.885(3) . ?
C1 C6 1.393(3) . ?
C1 C2 1.404(3) . ?
C2 C3 1.390(4) . ?
C2 C8 1.511(4) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.501(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.528(4) . ?
C10 C13 1.534(4) . ?
C10 C12 1.543(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C17 1.525(5) . ?
C14 C15 1.531(4) . ?
C14 C16 1.539(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.483(5) . ?
C18 C19 1.528(4) . ?
C18 C20 1.580(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C25 1.502(6) . ?
C22 C23 1.532(5) . ?
C22 C24 1.557(6) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
