#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/25/4062567.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_4062567
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om034236y
_journal_year                    2004
_chemical_formula_sum            'C64 H56 F20 I N P2 Pd2'
_chemical_formula_weight         1620.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.2700(10)
_cell_angle_beta                 99.1020(10)
_cell_angle_gamma                107.689(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9793(9)
_cell_length_b                   13.6815(10)
_cell_length_c                   22.1965(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3305.6(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.628
_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               4062567
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.42722(5) 0.75855(5) 0.23628(3) 0.0460(2) Uani 1 d . . .
Pd2 Pd 0.50087(5) 1.01498(5) 0.25011(3) 0.0438(2) Uani 1 d . . .
I I 0.60972(5) 0.91667(5) 0.32109(3) 0.05330(19) Uani 1 d . . .
P1 P 0.47254(18) 0.86750(18) 0.16977(10) 0.0464(5) Uani 1 d . . .
P2 P 0.52205(19) 1.15695(18) 0.33717(10) 0.0470(5) Uani 1 d . . .
F1 F 0.4925(4) 0.5891(4) 0.1503(2) 0.0650(14) Uani 1 d . . .
F2 F 0.3633(5) 0.4113(4) 0.0621(3) 0.0825(17) Uani 1 d . . .
F3 F 0.1177(6) 0.3500(5) 0.0297(3) 0.105(2) Uani 1 d . . .
F4 F 0.0064(5) 0.4720(6) 0.0905(3) 0.108(2) Uani 1 d . . .
F5 F 0.1334(4) 0.6496(5) 0.1794(3) 0.0774(16) Uani 1 d . . .
F6 F 0.5267(5) 0.5961(5) 0.3005(3) 0.0867(18) Uani 1 d . . .
F7 F 0.4733(7) 0.5070(5) 0.3934(3) 0.109(2) Uani 1 d . . .
F8 F 0.2876(7) 0.5317(6) 0.4461(3) 0.122(3) Uani 1 d . . .
F9 F 0.1656(6) 0.6552(7) 0.4069(3) 0.115(3) Uani 1 d . . .
F10 F 0.2250(5) 0.7512(5) 0.3179(3) 0.0792(16) Uani 1 d . . .
F11 F 0.5637(5) 1.1300(5) 0.1384(3) 0.0790(17) Uani 1 d . . .
F12 F 0.4272(6) 1.1949(6) 0.0592(3) 0.106(2) Uani 1 d . . .
F13 F 0.1960(6) 1.1720(6) 0.0662(3) 0.115(2) Uani 1 d . . .
F14 F 0.1021(5) 1.0806(6) 0.1530(4) 0.111(2) Uani 1 d . . .
F15 F 0.2362(4) 1.0117(5) 0.2323(3) 0.0805(17) Uani 1 d . . .
F16 F 0.5838(4) 1.3018(4) 0.2556(2) 0.0647(14) Uani 1 d . . .
F17 F 0.4565(5) 1.3986(5) 0.1981(3) 0.0834(17) Uani 1 d . . .
F18 F 0.2413(6) 1.3971(5) 0.2252(3) 0.097(2) Uani 1 d . . .
F19 F 0.1650(5) 1.3016(6) 0.3150(3) 0.101(2) Uani 1 d . . .
F20 F 0.2855(5) 1.1985(5) 0.3692(3) 0.0807(17) Uani 1 d . . .
C1 C 0.3189(7) 0.6296(7) 0.1681(4) 0.052(2) Uani 1 d . . .
C2 C 0.3709(7) 0.5628(7) 0.1357(4) 0.052(2) Uani 1 d . . .
C3 C 0.3078(8) 0.4704(7) 0.0910(4) 0.059(2) Uani 1 d . . .
C4 C 0.1825(9) 0.4405(8) 0.0757(5) 0.075(3) Uani 1 d . . .
C5 C 0.1296(8) 0.5017(9) 0.1060(5) 0.072(3) Uani 1 d . . .
C6 C 0.1958(8) 0.5927(7) 0.1510(4) 0.059(2) Uani 1 d . . .
C7 C 0.3775(7) 0.6787(7) 0.3048(4) 0.053(2) Uani 1 d . . .
C8 C 0.4376(8) 0.6154(7) 0.3255(4) 0.057(2) Uani 1 d . . .
C9 C 0.4103(10) 0.5673(8) 0.3747(5) 0.075(3) Uani 1 d . . .
C10 C 0.3162(10) 0.5793(9) 0.3997(5) 0.075(3) Uani 1 d . . .
C11 C 0.2558(9) 0.6409(10) 0.3805(5) 0.078(3) Uani 1 d . . .
C12 C 0.2899(7) 0.6883(7) 0.3335(4) 0.057(2) Uani 1 d . . .
C13 C 0.4056(7) 1.0684(6) 0.1883(4) 0.0455(19) Uani 1 d . . .
C14 C 0.4484(8) 1.1167(8) 0.1435(4) 0.056(2) Uani 1 d . . .
C15 C 0.3810(9) 1.1503(8) 0.1025(4) 0.068(3) Uani 1 d . . .
C16 C 0.2646(10) 1.1376(9) 0.1048(5) 0.074(3) Uani 1 d . . .
C17 C 0.2183(8) 1.0921(8) 0.1485(5) 0.069(3) Uani 1 d . . .
C18 C 0.2886(8) 1.0584(8) 0.1902(4) 0.057(2) Uani 1 d . . .
C19 C 0.3616(8) 0.8486(7) 0.0981(4) 0.057(2) Uani 1 d . . .
C20 C 0.3913(9) 0.8701(8) 0.0430(4) 0.071(3) Uani 1 d . . .
H20 H 0.4709 0.8886 0.0394 0.085 Uiso 1 calc R . .
C21 C 0.2997(11) 0.8634(11) -0.0069(5) 0.093(4) Uani 1 d . . .
H21 H 0.3202 0.8828 -0.0427 0.112 Uiso 1 calc R . .
C22 C 0.1853(12) 0.8304(11) -0.0048(6) 0.100(4) Uani 1 d . . .
H22 H 0.1261 0.8216 -0.0401 0.120 Uiso 1 calc R . .
C23 C 0.1533(9) 0.8091(9) 0.0489(5) 0.084(3) Uani 1 d . . .
H23 H 0.0727 0.7883 0.0506 0.101 Uiso 1 calc R . .
C24 C 0.2416(8) 0.8186(8) 0.1014(5) 0.066(3) Uani 1 d . . .
H24 H 0.2200 0.8050 0.1382 0.079 Uiso 1 calc R . .
C25 C 0.6115(7) 0.8807(7) 0.1430(4) 0.051(2) Uani 1 d . . .
C26 C 0.6199(8) 0.7959(8) 0.0994(4) 0.063(2) Uani 1 d . . .
H26 H 0.5559 0.7316 0.0856 0.076 Uiso 1 calc R . .
C27 C 0.7232(9) 0.8074(9) 0.0768(5) 0.067(3) Uani 1 d . . .
H27 H 0.7286 0.7502 0.0483 0.080 Uiso 1 calc R . .
C28 C 0.8159(9) 0.9005(10) 0.0956(5) 0.078(3) Uani 1 d . . .
H28 H 0.8835 0.9075 0.0788 0.093 Uiso 1 calc R . .
C29 C 0.8120(9) 0.9830(9) 0.1380(5) 0.077(3) Uani 1 d . . .
H29 H 0.8784 1.0455 0.1519 0.093 Uiso 1 calc R . .
C30 C 0.7088(8) 0.9761(7) 0.1616(4) 0.059(2) Uani 1 d . . .
H30 H 0.7053 1.0349 0.1894 0.071 Uiso 1 calc R . .
C31 C 0.4402(7) 1.2453(7) 0.3147(4) 0.052(2) Uani 1 d . . .
C32 C 0.4790(8) 1.3006(7) 0.2715(4) 0.057(2) Uani 1 d . . .
C33 C 0.4166(9) 1.3490(8) 0.2409(4) 0.064(3) Uani 1 d . . .
C34 C 0.3057(9) 1.3499(8) 0.2537(5) 0.068(3) Uani 1 d . . .
C35 C 0.2673(9) 1.3000(8) 0.2993(5) 0.070(3) Uani 1 d . . .
C36 C 0.3326(8) 1.2479(8) 0.3276(4) 0.059(2) Uani 1 d . . .
C37 C 0.6762(8) 1.2520(7) 0.3723(4) 0.054(2) Uani 1 d . . .
C38 C 0.6972(9) 1.3552(8) 0.4042(5) 0.071(3) Uani 1 d . . .
H38 H 0.6326 1.3780 0.4087 0.086 Uiso 1 calc R . .
C39 C 0.8131(10) 1.4247(9) 0.4294(5) 0.078(3) Uani 1 d . . .
H39 H 0.8268 1.4941 0.4514 0.093 Uiso 1 calc R . .
C40 C 0.9071(11) 1.3924(11) 0.4221(6) 0.103(4) Uani 1 d . . .
H40 H 0.9851 1.4405 0.4385 0.123 Uiso 1 calc R . .
C41 C 0.8894(9) 1.2895(9) 0.3910(6) 0.090(4) Uani 1 d . . .
H41 H 0.9544 1.2669 0.3871 0.108 Uiso 1 calc R . .
C42 C 0.7694(9) 1.2190(9) 0.3650(5) 0.077(3) Uani 1 d . . .
H42 H 0.7549 1.1496 0.3428 0.093 Uiso 1 calc R . .
C43 C 0.4639(7) 1.1135(7) 0.4018(4) 0.050(2) Uani 1 d . . .
C44 C 0.3726(8) 1.0135(7) 0.3861(4) 0.059(2) Uani 1 d . . .
H44 H 0.3466 0.9715 0.3447 0.070 Uiso 1 calc R . .
C45 C 0.3223(10) 0.9788(9) 0.4335(5) 0.076(3) Uani 1 d . . .
H45 H 0.2596 0.9140 0.4236 0.091 Uiso 1 calc R . .
C46 C 0.3637(11) 1.0388(9) 0.4946(5) 0.084(3) Uani 1 d . . .
H46 H 0.3283 1.0147 0.5258 0.100 Uiso 1 calc R . .
C47 C 0.4555(11) 1.1329(9) 0.5103(4) 0.085(3) Uani 1 d . . .
H47 H 0.4845 1.1711 0.5525 0.102 Uiso 1 calc R . .
C48 C 0.5068(8) 1.1734(8) 0.4649(4) 0.065(3) Uani 1 d . . .
H48 H 0.5685 1.2390 0.4759 0.078 Uiso 1 calc R . .
N N 0.8583(7) 0.6490(7) 0.2616(4) 0.065(2) Uani 1 d . . .
C49 C 0.7914(13) 0.6495(13) 0.3133(6) 0.121(2) Uani 1 d . . .
H49A H 0.7430 0.5767 0.3099 0.145 Uiso 1 calc R . .
H49B H 0.7362 0.6874 0.3056 0.145 Uiso 1 calc R . .
C50 C 0.8644(13) 0.6975(13) 0.3803(6) 0.121(2) Uani 1 d . . .
H50A H 0.9224 0.7667 0.3836 0.145 Uiso 1 calc R . .
H50B H 0.9083 0.6525 0.3921 0.145 Uiso 1 calc R . .
C51 C 0.7825(13) 0.7087(13) 0.4242(6) 0.121(2) Uani 1 d . . .
H51A H 0.7420 0.7569 0.4140 0.145 Uiso 1 calc R . .
H51B H 0.7217 0.6401 0.4193 0.145 Uiso 1 calc R . .
C52 C 0.8552(13) 0.7505(13) 0.4906(6) 0.121(2) Uani 1 d . . .
H52A H 0.8039 0.7609 0.5186 0.181 Uiso 1 calc R . .
H52B H 0.9172 0.8170 0.4949 0.181 Uiso 1 calc R . .
H52C H 0.8914 0.7005 0.5013 0.181 Uiso 1 calc R . .
C53 C 0.9457(12) 0.7588(11) 0.2668(8) 0.122(3) Uani 1 d . . .
H53A H 1.0111 0.7769 0.3035 0.147 Uiso 1 calc R . .
H53B H 0.9801 0.7549 0.2300 0.147 Uiso 1 calc R . .
C54 C 0.8971(12) 0.8469(11) 0.2718(8) 0.122(3) Uani 1 d . . .
H54A H 0.8434 0.8407 0.3004 0.147 Uiso 1 calc R . .
H54B H 0.8515 0.8431 0.2307 0.147 Uiso 1 calc R . .
C55 C 0.9997(12) 0.9519(9) 0.2961(8) 0.122(3) Uani 1 d D . .
H55A H 1.0457 0.9604 0.2640 0.147 Uiso 1 calc R . .
H55B H 1.0524 0.9485 0.3330 0.147 Uiso 1 calc R . .
C56 C 0.9662(11) 1.0513(9) 0.3140(7) 0.122(3) Uani 1 d D . .
H56A H 1.0381 1.1129 0.3280 0.183 Uiso 1 calc R . .
H56B H 0.9244 1.0463 0.3474 0.183 Uiso 1 calc R . .
H56C H 0.9151 1.0569 0.2779 0.183 Uiso 1 calc R . .
C57 C 0.7659(8) 0.6104(9) 0.1997(5) 0.074(3) Uani 1 d . . .
H57A H 0.7073 0.5431 0.1991 0.089 Uiso 1 calc R . .
H57B H 0.7237 0.6605 0.1983 0.089 Uiso 1 calc R . .
C58 C 0.8121(11) 0.5956(11) 0.1410(5) 0.095(4) Uani 1 d . . .
H58A H 0.8689 0.5585 0.1460 0.114 Uiso 1 calc R . .
H58B H 0.8553 0.6648 0.1359 0.114 Uiso 1 calc R . .
C59 C 0.7140(12) 0.5341(13) 0.0819(6) 0.119(5) Uani 1 d . . .
H59A H 0.6478 0.5608 0.0827 0.143 Uiso 1 calc R . .
H59B H 0.7453 0.5482 0.0456 0.143 Uiso 1 calc R . .
C60 C 0.6670(15) 0.4201(12) 0.0732(8) 0.153(7) Uani 1 d . . .
H60A H 0.6053 0.3881 0.0348 0.229 Uiso 1 calc R . .
H60B H 0.6337 0.4046 0.1082 0.229 Uiso 1 calc R . .
H60C H 0.7310 0.3920 0.0707 0.229 Uiso 1 calc R . .
C61 C 0.9330(8) 0.5769(8) 0.2664(5) 0.065(3) Uani 1 d . . .
H61A H 0.9825 0.5988 0.3090 0.078 Uiso 1 calc R . .
H61B H 0.9870 0.5883 0.2381 0.078 Uiso 1 calc R . .
C62 C 0.8621(9) 0.4577(9) 0.2509(6) 0.080(3) Uani 1 d . . .
H62A H 0.8191 0.4421 0.2834 0.096 Uiso 1 calc R . .
H62B H 0.8040 0.4353 0.2107 0.096 Uiso 1 calc R . .
C63 C 0.9519(10) 0.3994(10) 0.2477(6) 0.098(4) Uani 1 d . . .
H63A H 1.0069 0.4278 0.2226 0.118 Uiso 1 calc R . .
H63B H 0.9987 0.4108 0.2899 0.118 Uiso 1 calc R . .
C64 C 0.8887(13) 0.2835(11) 0.2191(7) 0.125(5) Uani 1 d . . .
H64A H 0.9470 0.2486 0.2171 0.187 Uiso 1 calc R . .
H64B H 0.8426 0.2722 0.1773 0.187 Uiso 1 calc R . .
H64C H 0.8359 0.2550 0.2446 0.187 Uiso 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 2.007(8) . ?
Pd1 C7 2.099(9) . ?
Pd1 P1 2.306(2) . ?
Pd1 I 2.6899(8) . ?
Pd2 C13 2.031(8) . ?
Pd2 P1 2.314(2) . ?
Pd2 P2 2.377(2) . ?
Pd2 I 2.6899(8) . ?
P1 C19 1.823(8) . ?
P1 C25 1.823(8) . ?
P2 C43 1.815(8) . ?
P2 C37 1.843(9) . ?
P2 C31 1.863(9) . ?
F1 C2 1.357(9) . ?
F2 C3 1.328(10) . ?
F3 C4 1.359(11) . ?
F4 C5 1.371(10) . ?
F5 C6 1.368(10) . ?
F6 C8 1.349(10) . ?
F7 C9 1.355(12) . ?
F8 C10 1.357(11) . ?
F9 C11 1.355(12) . ?
F10 C12 1.380(10) . ?
F11 C14 1.364(9) . ?
F12 C15 1.339(11) . ?
F13 C16 1.341(10) . ?
F14 C17 1.374(11) . ?
F15 C18 1.360(10) . ?
F16 C32 1.353(10) . ?
F17 C33 1.336(11) . ?
F18 C34 1.311(10) . ?
F19 C35 1.331(11) . ?
F20 C36 1.345(10) . ?
C1 C6 1.367(11) . ?
C1 C2 1.405(12) . ?
C2 C3 1.358(12) . ?
C3 C4 1.396(13) . ?
C4 C5 1.339(14) . ?
C5 C6 1.356(13) . ?
C7 C12 1.337(12) . ?
C7 C8 1.381(12) . ?
C8 C9 1.412(13) . ?
C9 C10 1.372(15) . ?
C10 C11 1.353(15) . ?
C11 C12 1.383(13) . ?
C13 C18 1.374(11) . ?
C13 C14 1.377(11) . ?
C14 C15 1.359(12) . ?
C15 C16 1.362(14) . ?
C16 C17 1.354(14) . ?
C17 C18 1.392(13) . ?
C19 C20 1.387(12) . ?
C19 C24 1.388(12) . ?
C20 C21 1.398(13) . ?
C21 C22 1.318(16) . ?
C22 C23 1.367(16) . ?
C23 C24 1.400(13) . ?
C25 C30 1.395(12) . ?
C25 C26 1.399(12) . ?
C26 C27 1.385(13) . ?
C27 C28 1.348(14) . ?
C28 C29 1.339(15) . ?
C29 C30 1.401(12) . ?
C31 C36 1.374(12) . ?
C31 C32 1.386(12) . ?
C32 C33 1.333(13) . ?
C33 C34 1.404(14) . ?
C34 C35 1.390(14) . ?
C35 C36 1.368(13) . ?
C37 C42 1.346(13) . ?
C37 C38 1.376(13) . ?
C38 C39 1.375(13) . ?
C39 C40 1.348(17) . ?
C40 C41 1.378(17) . ?
C41 C42 1.417(14) . ?
C43 C48 1.402(11) . ?
C43 C44 1.404(12) . ?
C44 C45 1.386(12) . ?
C45 C46 1.365(14) . ?
C46 C47 1.354(14) . ?
C47 C48 1.382(13) . ?
N C49 1.500(14) . ?
N C57 1.508(12) . ?
N C53 1.518(14) . ?
N C61 1.527(11) . ?
C49 C50 1.504(17) . ?
C50 C51 1.507(17) . ?
C51 C52 1.491(16) . ?
C53 C54 1.483(17) . ?
C54 C55 1.510(17) . ?
C55 C56 1.529(5) . ?
C57 C58 1.496(14) . ?
C58 C59 1.514(16) . ?
C59 C60 1.45(2) . ?
C61 C62 1.532(13) . ?
C62 C63 1.523(14) . ?
C63 C64 1.488(16) . ?
