#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062912.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_4062912
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497588
_journal_year                    2004
_chemical_formula_sum            'C38 H65 Cl O4 P2 Pd2'
_chemical_formula_weight         896.09
_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                90.00
_cell_angle_beta                 107.6301(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9240(3)
_cell_length_b                   16.4440(5)
_cell_length_c                   20.1180(6)
_cell_measurement_temperature    120(2)
_cell_volume                     4074.7(2)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.461
_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               4062912
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
Pd1 Pd 0.31137(3) 0.25215(2) 0.270682(17) 0.01993(10) Uani 1 1 d . . .
Pd2 Pd 0.12667(3) 0.23980(2) 0.169545(17) 0.01878(10) Uani 1 1 d . . .
P1 P -0.03929(10) 0.20626(7) 0.09079(6) 0.0186(3) Uani 1 1 d . . .
P2 P 0.44470(10) 0.25084(7) 0.37752(6) 0.0214(3) Uani 1 1 d . . .
Cl1 Cl 0.20265(11) 0.12940(7) 0.24905(6) 0.0322(3) Uani 1 1 d . . .
C1 C 0.5897(4) 0.2724(3) 0.3822(2) 0.0213(10) Uani 1 1 d . . .
H1A H 0.6192 0.3104 0.4201 0.026 Uiso 1 1 calc R . .
H1B H 0.6304 0.2222 0.3943 0.026 Uiso 1 1 calc R . .
C2 C 0.6098(4) 0.3064(3) 0.3175(2) 0.0242(10) Uani 1 1 d . . .
C3 C 0.6418(4) 0.3873(3) 0.3132(2) 0.0256(11) Uani 1 1 d . . .
C4 C 0.6621(4) 0.4170(3) 0.2531(3) 0.0341(12) Uani 1 1 d . . .
H4 H 0.6814 0.4711 0.2504 0.041 Uiso 1 1 calc R . .
C5 C 0.6530(4) 0.3646(4) 0.1981(3) 0.0372(13) Uani 1 1 d . . .
H5 H 0.6669 0.3840 0.1582 0.045 Uiso 1 1 calc R . .
C6 C 0.6240(4) 0.2845(3) 0.2005(3) 0.0330(12) Uani 1 1 d . . .
H6 H 0.6174 0.2502 0.1627 0.040 Uiso 1 1 calc R . .
C7 C 0.6048(4) 0.2558(3) 0.2612(2) 0.0256(10) Uani 1 1 d . . .
O1 O 0.5797(3) 0.1763(2) 0.27008(17) 0.0314(8) Uani 1 1 d . . .
C8 C 0.5749(5) 0.1198(3) 0.2161(3) 0.0443(15) Uani 1 1 d . . .
H8A H 0.5204 0.1366 0.1742 0.067 Uiso 1 1 calc R . .
H8B H 0.5570 0.0670 0.2297 0.067 Uiso 1 1 calc R . .
H8C H 0.6442 0.1175 0.2077 0.067 Uiso 1 1 calc R . .
O2 O 0.6523(3) 0.43468(19) 0.37085(17) 0.0304(8) Uani 1 1 d . . .
C9 C 0.6947(5) 0.5144(3) 0.3713(3) 0.0412(14) Uani 1 1 d . . .
H9A H 0.7637 0.5117 0.3626 0.062 Uiso 1 1 calc R . .
H9B H 0.7038 0.5390 0.4160 0.062 Uiso 1 1 calc R . .
H9C H 0.6453 0.5464 0.3357 0.062 Uiso 1 1 calc R . .
C10 C 0.4104(4) 0.3310(3) 0.4356(2) 0.0301(12) Uani 1 1 d . . .
C11 C 0.2865(4) 0.3317(4) 0.4211(3) 0.0411(14) Uani 1 1 d . . .
H11A H 0.2635 0.2804 0.4346 0.062 Uiso 1 1 calc R . .
H11B H 0.2517 0.3405 0.3723 0.062 Uiso 1 1 calc R . .
H11C H 0.2669 0.3746 0.4475 0.062 Uiso 1 1 calc R . .
C12 C 0.4436(4) 0.4144(3) 0.4143(3) 0.0336(12) Uani 1 1 d . . .
H12A H 0.4141 0.4566 0.4361 0.050 Uiso 1 1 calc R . .
H12B H 0.4162 0.4201 0.3645 0.050 Uiso 1 1 calc R . .
H12C H 0.5214 0.4185 0.4289 0.050 Uiso 1 1 calc R . .
C13 C 0.4651(5) 0.3221(4) 0.5134(2) 0.0409(14) Uani 1 1 d . . .
H13A H 0.5420 0.3166 0.5222 0.061 Uiso 1 1 calc R . .
H13B H 0.4375 0.2746 0.5301 0.061 Uiso 1 1 calc R . .
H13C H 0.4504 0.3693 0.5371 0.061 Uiso 1 1 calc R . .
C14 C 0.4580(4) 0.1485(3) 0.4230(2) 0.0283(11) Uani 1 1 d . . .
C15 C 0.3521(4) 0.1267(3) 0.4376(3) 0.0369(13) Uani 1 1 d . . .
H15A H 0.2923 0.1346 0.3960 0.055 Uiso 1 1 calc R . .
H15B H 0.3430 0.1610 0.4740 0.055 Uiso 1 1 calc R . .
H15C H 0.3544 0.0709 0.4518 0.055 Uiso 1 1 calc R . .
C16 C 0.5530(4) 0.1398(3) 0.4913(3) 0.0382(13) Uani 1 1 d . . .
H16A H 0.5416 0.1759 0.5259 0.057 Uiso 1 1 calc R . .
H16B H 0.6200 0.1533 0.4826 0.057 Uiso 1 1 calc R . .
H16C H 0.5562 0.0848 0.5077 0.057 Uiso 1 1 calc R . .
C17 C 0.4773(4) 0.0853(3) 0.3720(3) 0.0335(12) Uani 1 1 d . . .
H17A H 0.4724 0.0317 0.3896 0.050 Uiso 1 1 calc R . .
H17B H 0.5482 0.0931 0.3670 0.050 Uiso 1 1 calc R . .
H17C H 0.4234 0.0916 0.3274 0.050 Uiso 1 1 calc R . .
C18 C -0.1571(4) 0.2779(3) 0.0646(2) 0.0212(10) Uani 1 1 d . . .
H18A H -0.1947 0.2691 0.0156 0.025 Uiso 1 1 calc R . .
H18B H -0.2069 0.2631 0.0903 0.025 Uiso 1 1 calc R . .
C19 C -0.1336(4) 0.3677(3) 0.0753(2) 0.0236(11) Uani 1 1 d . . .
C20 C -0.1018(4) 0.3982(3) 0.1434(3) 0.0263(11) Uani 1 1 d . . .
C21 C -0.0816(4) 0.4801(3) 0.1572(3) 0.0354(13) Uani 1 1 d . . .
H21 H -0.0598 0.4993 0.2029 0.043 Uiso 1 1 calc R . .
C22 C -0.0944(4) 0.5323(3) 0.1025(3) 0.0389(14) Uani 1 1 d . . .
H22 H -0.0802 0.5873 0.1115 0.047 Uiso 1 1 calc R . .
C23 C -0.1277(4) 0.5057(3) 0.0341(3) 0.0366(13) Uani 1 1 d . . .
H23 H -0.1354 0.5423 -0.0024 0.044 Uiso 1 1 calc R . .
C24 C -0.1499(4) 0.4227(3) 0.0204(3) 0.0274(11) Uani 1 1 d . . .
O3 O -0.1898(3) 0.3898(2) -0.04470(17) 0.0309(8) Uani 1 1 d . . .
C25 C -0.2021(5) 0.4429(4) -0.1029(3) 0.0448(15) Uani 1 1 d . . .
H25A H -0.2564 0.4831 -0.1037 0.067 Uiso 1 1 calc R . .
H25B H -0.2240 0.4119 -0.1453 0.067 Uiso 1 1 calc R . .
H25C H -0.1342 0.4694 -0.0987 0.067 Uiso 1 1 calc R . .
O4 O -0.0944(3) 0.3396(2) 0.19330(17) 0.0328(8) Uani 1 1 d . . .
C26 C -0.0500(5) 0.3615(4) 0.2651(3) 0.0504(16) Uani 1 1 d . . .
H26A H 0.0226 0.3814 0.2734 0.076 Uiso 1 1 calc R . .
H26B H -0.0488 0.3146 0.2937 0.076 Uiso 1 1 calc R . .
H26C H -0.0941 0.4031 0.2764 0.076 Uiso 1 1 calc R . .
C27 C -0.1068(4) 0.1175(3) 0.1222(2) 0.0252(11) Uani 1 1 d . . .
C28 C -0.1050(4) 0.1402(3) 0.1972(2) 0.0321(12) Uani 1 1 d . . .
H28A H -0.1364 0.0968 0.2165 0.048 Uiso 1 1 calc R . .
H28B H -0.1460 0.1891 0.1960 0.048 Uiso 1 1 calc R . .
H28C H -0.0313 0.1487 0.2255 0.048 Uiso 1 1 calc R . .
C29 C -0.2252(4) 0.1002(3) 0.0785(3) 0.0327(12) Uani 1 1 d . . .
H29A H -0.2273 0.0850 0.0320 0.049 Uiso 1 1 calc R . .
H29B H -0.2683 0.1482 0.0768 0.049 Uiso 1 1 calc R . .
H29C H -0.2537 0.0566 0.0995 0.049 Uiso 1 1 calc R . .
C30 C -0.0410(4) 0.0397(3) 0.1254(3) 0.0295(12) Uani 1 1 d . . .
H30A H -0.0684 -0.0019 0.1490 0.044 Uiso 1 1 calc R . .
H30B H 0.0338 0.0500 0.1503 0.044 Uiso 1 1 calc R . .
H30C H -0.0470 0.0220 0.0789 0.044 Uiso 1 1 calc R . .
C31 C -0.0144(4) 0.1794(3) 0.0053(2) 0.0231(10) Uani 1 1 d . . .
C32 C -0.1094(4) 0.1365(3) -0.0476(2) 0.0302(12) Uani 1 1 d . . .
H32A H -0.1741 0.1685 -0.0552 0.045 Uiso 1 1 calc R . .
H32B H -0.1203 0.0840 -0.0300 0.045 Uiso 1 1 calc R . .
H32C H -0.0934 0.1301 -0.0909 0.045 Uiso 1 1 calc R . .
C33 C 0.0867(4) 0.1264(3) 0.0203(3) 0.0283(11) Uani 1 1 d . . .
H33A H 0.0736 0.0754 0.0395 0.043 Uiso 1 1 calc R . .
H33B H 0.1465 0.1536 0.0530 0.043 Uiso 1 1 calc R . .
H33C H 0.1038 0.1168 -0.0223 0.043 Uiso 1 1 calc R . .
C34 C 0.0091(4) 0.2588(3) -0.0277(2) 0.0296(11) Uani 1 1 d . . .
H34A H 0.0273 0.2467 -0.0695 0.044 Uiso 1 1 calc R . .
H34B H 0.0687 0.2865 0.0047 0.044 Uiso 1 1 calc R . .
H34C H -0.0542 0.2930 -0.0389 0.044 Uiso 1 1 calc R . .
C101 C 0.1496(4) 0.3575(3) 0.1430(3) 0.0328(12) Uani 1 1 d . . .
H10A H 0.1250 0.3678 0.0932 0.039 Uiso 1 1 calc R . .
H10B H 0.1217 0.3980 0.1681 0.039 Uiso 1 1 calc R . .
C100 C 0.2623(4) 0.3443(3) 0.1702(3) 0.0289(11) Uani 1 1 d . . .
C102 C 0.3275(4) 0.3689(3) 0.2363(3) 0.0355(13) Uani 1 1 d . . .
H10C H 0.2950 0.4106 0.2576 0.043 Uiso 1 1 calc R . .
H10D H 0.4011 0.3831 0.2382 0.043 Uiso 1 1 calc R . .
C103 C 0.3219(5) 0.3171(4) 0.1188(3) 0.0401(14) Uani 1 1 d . . .
H10E H 0.2758 0.2819 0.0844 0.060 Uiso 1 1 calc R . .
H10F H 0.3870 0.2886 0.1435 0.060 Uiso 1 1 calc R . .
H10G H 0.3404 0.3640 0.0963 0.060 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 C102 2.072(5) . ?
Pd1 P2 2.3122(12) . ?
Pd1 Cl1 2.4223(12) . ?
Pd1 Pd2 2.6338(5) . ?
Pd2 C101 2.053(5) . ?
Pd2 P1 2.3145(12) . ?
Pd2 Cl1 2.4222(12) . ?
P1 C18 1.870(5) . ?
P1 C31 1.895(4) . ?
P1 C27 1.903(5) . ?
P2 C1 1.881(4) . ?
P2 C14 1.898(5) . ?
P2 C10 1.901(5) . ?
C1 C2 1.510(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.390(7) . ?
C2 C3 1.404(7) . ?
C3 O2 1.370(6) . ?
C3 C4 1.399(7) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.401(7) . ?
C6 H6 0.9300 . ?
C7 O1 1.371(6) . ?
O1 C8 1.417(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O2 C9 1.420(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C13 1.516(7) . ?
C10 C12 1.537(7) . ?
C10 C11 1.538(7) . ?
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 C15 1.528(7) . ?
C14 C17 1.533(7) . ?
C14 C16 1.547(7) . ?
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 C19 1.511(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.393(7) . ?
C19 C20 1.398(7) . ?
C20 O4 1.373(6) . ?
C20 C21 1.385(7) . ?
C21 C22 1.366(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.383(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(7) . ?
C23 H23 0.9300 . ?
C24 O3 1.367(6) . ?
O3 C25 1.431(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O4 C26 1.429(6) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C30 1.528(7) . ?
C27 C29 1.543(7) . ?
C27 C28 1.547(7) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.522(7) . ?
C31 C32 1.533(6) . ?
C31 C34 1.537(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C101 C100 1.409(7) . ?
C101 H10A 0.9700 . ?
C101 H10B 0.9700 . ?
C100 C102 1.401(7) . ?
C100 C103 1.532(7) . ?
C102 H10C 0.9700 . ?
C102 H10D 0.9700 . ?
C103 H10E 0.9600 . ?
C103 H10F 0.9600 . ?
C103 H10G 0.9600 . ?
