#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/07/4060736.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_4060736
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_moiety         'C88 H64 O2 P4 Pd'
_chemical_formula_sum            'C88 H64 O2 P4 Pd'
_chemical_formula_weight         1383.67
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                63.11(1)
_cell_angle_beta                 78.27(1)
_cell_angle_gamma                68.29(1)
_cell_formula_units_Z            1
_cell_length_a                   11.956(1)
_cell_length_b                   12.809(1)
_cell_length_c                   13.422(1)
_cell_measurement_temperature    293(2)
_cell_volume                     1701.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.350
_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               4060736
loop_
_symmetry_equiv_pos_as_xyz
'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 0.601031(17) 0.575711(17) 0.907034(17) 0.02441(7) Uani 1 1 d . . .
P1 P 0.75882(8) 0.53382(8) 0.78691(8) 0.0267(2) Uani 1 1 d . . .
P2 P 0.46425(7) 0.86429(8) 0.76693(7) 0.0244(2) Uani 1 1 d . . .
P3 P 0.47144(8) 0.45673(8) 0.96986(7) 0.0238(2) Uani 1 1 d . . .
P4 P 0.26830(8) 0.19232(9) 1.26487(8) 0.0301(2) Uani 1 1 d . . .
O1 O 0.51576(19) 0.8256(2) 0.67441(19) 0.0335(6) Uani 1 1 d . . .
O2 O 0.2180(2) 0.2887(2) 1.15680(19) 0.0365(6) Uani 1 1 d . . .
C1 C 0.9039(3) 0.4119(3) 0.8299(3) 0.0265(8) Uani 1 1 d . . .
C2 C 0.9910(3) 0.3723(3) 0.7579(3) 0.0330(8) Uani 1 1 d . . .
H2B H 0.9771 0.4074 0.6821 0.040 Uiso 1 1 calc R . .
C3 C 1.0979(3) 0.2815(3) 0.7978(3) 0.0374(9) Uani 1 1 d . . .
H3A H 1.1553 0.2552 0.7488 0.045 Uiso 1 1 calc R . .
C4 C 1.1208(4) 0.2294(4) 0.9089(4) 0.0400(11) Uani 1 1 d . . .
H4A H 1.1930 0.1671 0.9349 0.048 Uiso 1 1 calc R . .
C5 C 1.0376(3) 0.2687(4) 0.9818(3) 0.0426(10) Uani 1 1 d . . .
H5A H 1.0543 0.2350 1.0569 0.051 Uiso 1 1 calc R . .
C6 C 0.9277(3) 0.3594(3) 0.9430(3) 0.0360(9) Uani 1 1 d . . .
H6A H 0.8703 0.3849 0.9926 0.043 Uiso 1 1 calc R . .
C7 C 0.7228(3) 0.5286(3) 0.6633(3) 0.0308(8) Uani 1 1 d . . .
C8 C 0.6690(3) 0.6358(3) 0.5742(3) 0.0357(9) Uani 1 1 d . . .
H8A H 0.6615 0.7115 0.5725 0.043 Uiso 1 1 calc R . .
C9 C 0.6260(4) 0.6334(4) 0.4876(3) 0.0450(10) Uani 1 1 d . . .
H9A H 0.5892 0.7070 0.4289 0.054 Uiso 1 1 calc R . .
C10 C 0.6374(3) 0.5226(4) 0.4881(3) 0.0462(10) Uani 1 1 d . . .
H10A H 0.6105 0.5204 0.4290 0.055 Uiso 1 1 calc R . .
C11 C 0.6890(3) 0.4153(4) 0.5766(4) 0.0441(10) Uani 1 1 d . . .
H11A H 0.6954 0.3402 0.5777 0.053 Uiso 1 1 calc R . .
C12 C 0.7318(3) 0.4163(3) 0.6642(3) 0.0361(9) Uani 1 1 d . . .
H12A H 0.7665 0.3424 0.7236 0.043 Uiso 1 1 calc R . .
C13 C 0.7997(3) 0.6750(3) 0.7287(3) 0.0279(9) Uani 1 1 d . . .
C14 C 0.8772(3) 0.7082(4) 0.6327(3) 0.0365(10) Uani 1 1 d . . .
H14A H 0.9108 0.6557 0.5966 0.044 Uiso 1 1 calc R . .
C15 C 0.9034(3) 0.8147(4) 0.5924(3) 0.0385(9) Uani 1 1 d . . .
H15A H 0.9539 0.8345 0.5289 0.046 Uiso 1 1 calc R . .
C16 C 0.8549(3) 0.8961(3) 0.6458(3) 0.0295(8) Uani 1 1 d . . .
C17 C 0.7786(3) 0.8636(3) 0.7442(3) 0.0259(8) Uani 1 1 d . . .
C18 C 0.7493(3) 0.7521(3) 0.7827(3) 0.0233(7) Uani 1 1 d . . .
C19 C 0.8798(3) 1.0080(3) 0.6063(3) 0.0393(10) Uani 1 1 d . . .
H19A H 0.9281 1.0309 0.5416 0.047 Uiso 1 1 calc R . .
C20 C 0.8347(3) 1.0823(4) 0.6608(4) 0.0435(10) Uani 1 1 d . . .
H20A H 0.8524 1.1556 0.6332 0.052 Uiso 1 1 calc R . .
C21 C 0.7619(3) 1.0505(3) 0.7579(3) 0.0383(9) Uani 1 1 d . . .
H21A H 0.7313 1.1022 0.7949 0.046 Uiso 1 1 calc R . .
C22 C 0.7354(3) 0.9427(3) 0.7985(3) 0.0290(9) Uani 1 1 d . . .
H22A H 0.6876 0.9216 0.8639 0.035 Uiso 1 1 calc R . .
C23 C 0.5426(3) 0.7668(3) 0.8967(3) 0.0228(7) Uani 1 1 d . . .
C24 C 0.4847(3) 0.7725(3) 0.9990(3) 0.0294(8) Uani 1 1 d . . .
H24A H 0.4009 0.8007 1.0040 0.035 Uiso 1 1 calc R . .
C25 C 0.5449(3) 0.7392(3) 1.0886(3) 0.0323(8) Uani 1 1 d . . .
H25A H 0.5026 0.7479 1.1521 0.039 Uiso 1 1 calc R . .
C26 C 0.6743(3) 0.6904(3) 1.0868(3) 0.0306(8) Uani 1 1 d . . .
C27 C 0.7376(3) 0.6747(3) 0.9910(3) 0.0259(7) Uani 1 1 d . . .
C28 C 0.6725(3) 0.7150(3) 0.8909(3) 0.0234(7) Uani 1 1 d . . .
C29 C 0.7395(3) 0.6603(3) 1.1772(3) 0.0390(9) Uani 1 1 d . . .
H29A H 0.6984 0.6732 1.2394 0.047 Uiso 1 1 calc R . .
C30 C 0.8633(4) 0.6122(4) 1.1754(4) 0.0437(11) Uani 1 1 d . . .
H30A H 0.9049 0.5925 1.2362 0.052 Uiso 1 1 calc R . .
C31 C 0.9256(3) 0.5930(3) 1.0833(3) 0.0399(10) Uani 1 1 d . . .
H31A H 1.0091 0.5587 1.0828 0.048 Uiso 1 1 calc R . .
C32 C 0.8641(3) 0.6248(3) 0.9922(3) 0.0329(9) Uani 1 1 d . . .
H32A H 0.9071 0.6130 0.9300 0.039 Uiso 1 1 calc R . .
C33 C 0.4668(3) 1.0185(3) 0.7275(3) 0.0271(8) Uani 1 1 d . . .
C34 C 0.5116(3) 1.0784(3) 0.6199(3) 0.0325(8) Uani 1 1 d . . .
H34A H 0.5375 1.0388 0.5719 0.039 Uiso 1 1 calc R . .
C35 C 0.5180(3) 1.1955(4) 0.5838(3) 0.0406(10) Uani 1 1 d . . .
H35A H 0.5502 1.2338 0.5127 0.049 Uiso 1 1 calc R . .
C36 C 0.4768(3) 1.2547(4) 0.6530(4) 0.0454(11) Uani 1 1 d . . .
H36A H 0.4780 1.3350 0.6272 0.055 Uiso 1 1 calc R . .
C37 C 0.4340(3) 1.1991(3) 0.7592(4) 0.0402(9) Uani 1 1 d . . .
H37A H 0.4074 1.2405 0.8057 0.048 Uiso 1 1 calc R . .
C38 C 0.4305(3) 1.0795(3) 0.7975(3) 0.0323(9) Uani 1 1 d . . .
H38A H 0.4035 1.0401 0.8706 0.039 Uiso 1 1 calc R . .
C39 C 0.3067(3) 0.8727(3) 0.7957(3) 0.0261(8) Uani 1 1 d . . .
C40 C 0.2235(3) 0.9301(3) 0.8603(3) 0.0333(8) Uani 1 1 d . . .
H40A H 0.2474 0.9684 0.8930 0.040 Uiso 1 1 calc R . .
C41 C 0.1043(4) 0.9294(4) 0.8755(4) 0.0432(11) Uani 1 1 d . . .
H41A H 0.0490 0.9667 0.9187 0.052 Uiso 1 1 calc R . .
C42 C 0.0692(3) 0.8731(4) 0.8259(3) 0.0466(11) Uani 1 1 d . . .
H42A H -0.0094 0.8707 0.8378 0.056 Uiso 1 1 calc R . .
C43 C 0.1494(3) 0.8207(3) 0.7592(3) 0.0447(11) Uani 1 1 d . . .
H43A H 0.1242 0.7849 0.7247 0.054 Uiso 1 1 calc R . .
C44 C 0.2681(3) 0.8211(3) 0.7429(3) 0.0338(9) Uani 1 1 d . . .
H44A H 0.3216 0.7868 0.6967 0.041 Uiso 1 1 calc R . .
C45 C 0.3697(3) 0.4908(3) 0.8662(3) 0.0229(8) Uani 1 1 d . . .
C46 C 0.4105(3) 0.5293(3) 0.7556(3) 0.0309(8) Uani 1 1 d . . .
H46A H 0.4863 0.5393 0.7364 0.037 Uiso 1 1 calc R . .
C47 C 0.3396(3) 0.5535(4) 0.6721(3) 0.0378(10) Uani 1 1 d . . .
H47A H 0.3688 0.5775 0.5981 0.045 Uiso 1 1 calc R . .
C48 C 0.2266(3) 0.5418(3) 0.6998(3) 0.0384(9) Uani 1 1 d . . .
H48A H 0.1787 0.5589 0.6443 0.046 Uiso 1 1 calc R . .
C49 C 0.1841(3) 0.5048(3) 0.8092(3) 0.0326(8) Uani 1 1 d . . .
H49A H 0.1068 0.4986 0.8270 0.039 Uiso 1 1 calc R . .
C50 C 0.2554(3) 0.4766(3) 0.8937(3) 0.0298(8) Uani 1 1 d . . .
H50A H 0.2272 0.4485 0.9679 0.036 Uiso 1 1 calc R . .
C51 C 0.5490(3) 0.2909(3) 1.0076(3) 0.0279(8) Uani 1 1 d . . .
C52 C 0.6737(3) 0.2475(3) 1.0142(3) 0.0380(9) Uani 1 1 d . . .
H52A H 0.7144 0.3010 1.0046 0.046 Uiso 1 1 calc R . .
C53 C 0.7379(4) 0.1255(4) 1.0347(4) 0.0503(12) Uani 1 1 d . . .
H53A H 0.8210 0.0969 1.0411 0.060 Uiso 1 1 calc R . .
C54 C 0.6789(4) 0.0464(4) 1.0457(3) 0.0482(11) Uani 1 1 d . . .
H54A H 0.7225 -0.0349 1.0571 0.058 Uiso 1 1 calc R . .
C55 C 0.5564(4) 0.0873(4) 1.0397(3) 0.0473(10) Uani 1 1 d . . .
H55A H 0.5164 0.0331 1.0498 0.057 Uiso 1 1 calc R . .
C56 C 0.4916(4) 0.2101(4) 1.0186(3) 0.0368(11) Uani 1 1 d . . .
H56A H 0.4086 0.2381 1.0118 0.044 Uiso 1 1 calc R . .
C57 C 0.3659(3) 0.4820(3) 1.0837(3) 0.0249(9) Uani 1 1 d . . .
C58 C 0.2757(3) 0.6011(3) 1.0439(3) 0.0272(8) Uani 1 1 d . . .
H58A H 0.2729 0.6505 0.9675 0.033 Uiso 1 1 calc R . .
C59 C 0.1948(3) 0.6439(3) 1.1138(3) 0.0293(8) Uani 1 1 d . . .
H59A H 0.1351 0.7200 1.0845 0.035 Uiso 1 1 calc R . .
C60 C 0.1995(3) 0.5745(3) 1.2313(3) 0.0278(8) Uani 1 1 d . . .
C61 C 0.2907(3) 0.4584(3) 1.2736(3) 0.0253(7) Uani 1 1 d . . .
C62 C 0.3701(3) 0.4105(3) 1.1975(3) 0.0250(8) Uani 1 1 d . . .
C63 C 0.1190(3) 0.6189(3) 1.3070(3) 0.0336(8) Uani 1 1 d . . .
H63A H 0.0574 0.6937 1.2795 0.040 Uiso 1 1 calc R . .
C64 C 0.1303(3) 0.5541(4) 1.4192(4) 0.0416(11) Uani 1 1 d . . .
H64A H 0.0758 0.5838 1.4679 0.050 Uiso 1 1 calc R . .
C65 C 0.2241(3) 0.4424(4) 1.4617(3) 0.0373(9) Uani 1 1 d . . .
H65A H 0.2342 0.4005 1.5383 0.045 Uiso 1 1 calc R . .
C66 C 0.3006(3) 0.3950(3) 1.3909(3) 0.0322(8) Uani 1 1 d . . .
H66A H 0.3606 0.3193 1.4206 0.039 Uiso 1 1 calc R . .
C67 C 0.4210(3) 0.1774(3) 1.2838(3) 0.0271(8) Uani 1 1 d . . .
C68 C 0.5056(3) 0.0587(3) 1.3348(3) 0.0360(9) Uani 1 1 d . . .
H68A H 0.4805 -0.0102 1.3611 0.043 Uiso 1 1 calc R . .
C69 C 0.6217(3) 0.0418(4) 1.3468(3) 0.0414(10) Uani 1 1 d . . .
H69A H 0.6748 -0.0377 1.3798 0.050 Uiso 1 1 calc R . .
C70 C 0.6624(3) 0.1444(3) 1.3092(3) 0.0358(9) Uani 1 1 d . . .
C71 C 0.5785(3) 0.2672(3) 1.2597(3) 0.0293(8) Uani 1 1 d . . .
C72 C 0.4563(3) 0.2817(3) 1.2475(3) 0.0248(7) Uani 1 1 d . . .
C73 C 0.7836(4) 0.1312(4) 1.3170(4) 0.0525(11) Uani 1 1 d . . .
H73A H 0.8385 0.0525 1.3489 0.063 Uiso 1 1 calc R . .
C74 C 0.8210(4) 0.2306(4) 1.2791(4) 0.0623(13) Uani 1 1 d . . .
H74A H 0.9012 0.2196 1.2847 0.075 Uiso 1 1 calc R . .
C75 C 0.7392(3) 0.3511(4) 1.2311(3) 0.0514(11) Uani 1 1 d . . .
H75A H 0.7658 0.4190 1.2050 0.062 Uiso 1 1 calc R . .
C76 C 0.6214(3) 0.3682(4) 1.2226(3) 0.0385(9) Uani 1 1 d . . .
H76A H 0.5683 0.4482 1.1919 0.046 Uiso 1 1 calc R . .
C77 C 0.1793(3) 0.2141(3) 1.3823(3) 0.0310(8) Uani 1 1 d . . .
C78 C 0.0644(3) 0.3042(3) 1.3611(3) 0.0357(9) Uani 1 1 d . . .
H78A H 0.0383 0.3506 1.2884 0.043 Uiso 1 1 calc R . .
C79 C -0.0086(4) 0.3230(4) 1.4489(4) 0.0435(10) Uani 1 1 d . . .
H79A H -0.0842 0.3827 1.4353 0.052 Uiso 1 1 calc R . .
C80 C 0.0291(4) 0.2545(4) 1.5561(4) 0.0439(10) Uani 1 1 d . . .
H80A H -0.0212 0.2678 1.6149 0.053 Uiso 1 1 calc R . .
C81 C 0.1408(4) 0.1661(4) 1.5777(3) 0.0431(10) Uani 1 1 d . . .
H81A H 0.1655 0.1191 1.6508 0.052 Uiso 1 1 calc R . .
C82 C 0.2160(3) 0.1473(3) 1.4908(3) 0.0363(9) Uani 1 1 d . . .
H82A H 0.2923 0.0889 1.5055 0.044 Uiso 1 1 calc R . .
C83 C 0.2707(3) 0.0422(3) 1.2810(3) 0.0346(9) Uani 1 1 d . . .
C84 C 0.2617(5) -0.0545(4) 1.3827(4) 0.0650(14) Uani 1 1 d . . .
H84A H 0.2565 -0.0461 1.4489 0.078 Uiso 1 1 calc R . .
C85 C 0.2604(5) -0.1638(5) 1.3860(5) 0.0760(17) Uani 1 1 d . . .
H85A H 0.2565 -0.2294 1.4544 0.091 Uiso 1 1 calc R . .
C86 C 0.2647(4) -0.1750(5) 1.2888(6) 0.0703(15) Uani 1 1 d . . .
H86A H 0.2648 -0.2488 1.2912 0.084 Uiso 1 1 calc R . .
C87 C 0.2689(4) -0.0781(5) 1.1873(5) 0.0606(13) Uani 1 1 d . . .
H87A H 0.2685 -0.0846 1.1211 0.073 Uiso 1 1 calc R . .
C88 C 0.2738(3) 0.0290(4) 1.1848(4) 0.0453(10) Uani 1 1 d . . .
H88A H 0.2793 0.0937 1.1162 0.054 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 C28 2.160(3) . ?
Pd1 C23 2.228(3) . ?
Pd1 P1 2.2897(9) . ?
Pd1 P3 2.3426(9) . ?
P1 C13 1.827(4) . ?
P1 C7 1.831(4) . ?
P1 C1 1.835(3) . ?
P2 O1 1.479(2) . ?
P2 C33 1.810(4) . ?
P2 C23 1.817(3) . ?
P2 C39 1.817(3) . ?
P3 C45 1.830(3) . ?
P3 C51 1.840(4) . ?
P3 C57 1.842(4) . ?
P4 O2 1.475(2) . ?
P4 C77 1.786(4) . ?
P4 C67 1.822(3) . ?
P4 C83 1.825(4) . ?
C1 C2 1.386(4) . ?
C1 C6 1.395(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.368(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.396(5) . ?
C7 C8 1.380(5) . ?
C7 C12 1.397(5) . ?
C8 C9 1.380(5) . ?
C9 C10 1.372(5) . ?
C10 C11 1.369(5) . ?
C11 C12 1.382(5) . ?
C13 C18 1.377(5) . ?
C13 C14 1.418(5) . ?
C14 C15 1.353(5) . ?
C15 C16 1.413(5) . ?
C16 C19 1.409(5) . ?
C16 C17 1.429(4) . ?
C17 C22 1.398(5) . ?
C17 C18 1.434(4) . ?
C18 C28 1.527(4) . ?
C19 C20 1.350(5) . ?
C20 C21 1.395(5) . ?
C21 C22 1.369(5) . ?
C23 C24 1.428(4) . ?
C23 C28 1.447(4) . ?
C24 C25 1.344(5) . ?
C25 C26 1.438(5) . ?
C26 C29 1.403(5) . ?
C26 C27 1.411(5) . ?
C27 C32 1.408(5) . ?
C27 C28 1.476(5) . ?
C29 C30 1.376(5) . ?
C30 C31 1.382(5) . ?
C31 C32 1.376(5) . ?
C33 C38 1.389(5) . ?
C33 C34 1.396(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.363(5) . ?
C36 C37 1.362(5) . ?
C37 C38 1.392(5) . ?
C39 C44 1.391(5) . ?
C39 C40 1.402(5) . ?
C40 C41 1.401(5) . ?
C41 C42 1.382(6) . ?
C42 C43 1.375(6) . ?
C43 C44 1.393(5) . ?
C45 C46 1.381(5) . ?
C45 C50 1.399(5) . ?
C46 C47 1.395(5) . ?
C47 C48 1.372(5) . ?
C48 C49 1.372(5) . ?
C49 C50 1.392(5) . ?
C51 C56 1.383(5) . ?
C51 C52 1.391(5) . ?
C52 C53 1.384(5) . ?
C53 C54 1.377(6) . ?
C54 C55 1.367(5) . ?
C55 C56 1.393(5) . ?
C57 C62 1.380(5) . ?
C57 C58 1.434(5) . ?
C58 C59 1.348(5) . ?
C59 C60 1.419(5) . ?
C60 C63 1.415(5) . ?
C60 C61 1.418(4) . ?
C61 C66 1.415(4) . ?
C61 C62 1.436(5) . ?
C62 C72 1.502(5) . ?
C63 C64 1.357(5) . ?
C64 C65 1.401(5) . ?
C65 C66 1.366(5) . ?
C67 C72 1.395(4) . ?
C67 C68 1.416(5) . ?
C68 C69 1.355(5) . ?
C69 C70 1.411(5) . ?
C70 C73 1.416(5) . ?
C70 C71 1.442(5) . ?
C71 C76 1.411(5) . ?
C71 C72 1.436(4) . ?
C73 C74 1.350(6) . ?
C74 C75 1.412(6) . ?
C75 C76 1.363(5) . ?
C77 C82 1.379(5) . ?
C77 C78 1.410(5) . ?
C78 C79 1.375(5) . ?
C79 C80 1.368(6) . ?
C80 C81 1.375(5) . ?
C81 C82 1.375(5) . ?
C83 C88 1.367(5) . ?
C83 C84 1.385(5) . ?
C84 C85 1.386(6) . ?
C85 C86 1.365(7) . ?
C86 C87 1.374(7) . ?
C87 C88 1.379(6) . ?
