#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/13/4061373.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_4061373
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0342659
_journal_year                    2004
_chemical_formula_sum            'C37 H56 Cl2 Fe2 O12 P2 Pd2 Pt3'
_chemical_formula_weight         1735.43
_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                103.478(2)
_cell_angle_beta                 98.332(2)
_cell_angle_gamma                99.854(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0758(11)
_cell_length_b                   13.1261(11)
_cell_length_c                   17.1019(14)
_cell_measurement_temperature    296(2)
_cell_volume                     2759.5(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.089
_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               4061373
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.14400(2) 0.74551(2) 0.313024(15) 0.05007(7) Uani 1 1 d . . .
Pt2 Pt 0.220109(18) 0.609739(18) 0.207225(13) 0.04367(7) Uani 1 1 d . . .
Pt3 Pt 0.277631(19) 0.636238(19) 0.368537(14) 0.04761(7) Uani 1 1 d . . .
Pd1 Pd 0.42529(4) 0.61129(4) 0.27105(3) 0.04935(11) Uani 1 1 d . . .
Pd2 Pd 0.26329(4) 0.43928(4) 0.26210(3) 0.04824(11) Uani 1 1 d . . .
Fe1 Fe 0.08756(8) 0.70959(8) 0.15537(6) 0.0527(2) Uani 1 1 d . . .
Fe2 Fe 0.19832(10) 0.76056(10) 0.46807(6) 0.0707(3) Uani 1 1 d . . .
P1 P 0.60156(14) 0.68035(16) 0.26514(11) 0.0590(4) Uani 1 1 d . . .
P2 P 0.20159(15) 0.25474(13) 0.24402(11) 0.0558(4) Uani 1 1 d . . .
O10 O 0.0112(5) 0.9117(5) 0.3457(5) 0.096(2) Uani 1 1 d . . .
O11 O 0.2874(5) 0.8655(5) 0.1837(4) 0.0863(17) Uani 1 1 d . . .
O12 O 0.0544(7) 0.6121(6) -0.0208(4) 0.111(2) Uani 1 1 d . . .
O13 O -0.0537(5) 0.8581(5) 0.1430(5) 0.094(2) Uani 1 1 d . . .
O14 O -0.0530(4) 0.5372(5) 0.1962(4) 0.0821(16) Uani 1 1 d . . .
O20 O 0.2463(7) 0.4920(7) 0.0429(4) 0.115(3) Uani 1 1 d . . .
O21 O 0.3660(7) 0.9193(6) 0.4368(5) 0.122(3) Uani 1 1 d . . .
O22 O 0.3019(12) 0.7389(12) 0.6233(5) 0.227(7) Uani 1 1 d . . .
O23 O 0.0743(8) 0.9095(8) 0.5388(5) 0.148(4) Uani 1 1 d . . .
O24 O 0.0273(7) 0.5660(8) 0.4208(6) 0.125(3) Uani 1 1 d . . .
O30 O 0.4157(6) 0.5709(6) 0.4944(4) 0.110(2) Uani 1 1 d . . .
O40 O 0.4637(6) 0.3991(5) 0.2328(6) 0.134(3) Uani 1 1 d . . .
C10 C 0.0601(6) 0.8474(6) 0.3329(5) 0.0628(18) Uani 1 1 d . . .
C11 C 0.2114(6) 0.8043(6) 0.1760(5) 0.0660(18) Uani 1 1 d . . .
C12 C 0.0676(7) 0.6504(7) 0.0474(5) 0.075(2) Uani 1 1 d . . .
C13 C 0.0007(6) 0.7994(6) 0.1480(5) 0.069(2) Uani 1 1 d . . .
C14 C 0.0026(6) 0.6044(6) 0.1848(5) 0.0641(17) Uani 1 1 d . . .
C20 C 0.2371(7) 0.5366(6) 0.1047(4) 0.0675(19) Uani 1 1 d . . .
C21 C 0.3000(10) 0.8568(9) 0.4442(5) 0.092(3) Uani 1 1 d . . .
C22 C 0.2663(12) 0.7501(12) 0.5638(6) 0.136(5) Uani 1 1 d . . .
C23 C 0.1230(9) 0.8521(9) 0.5120(5) 0.097(3) Uani 1 1 d . . .
C24 C 0.0937(9) 0.6402(9) 0.4367(6) 0.089(3) Uani 1 1 d . . .
C30 C 0.3628(7) 0.5949(7) 0.4466(5) 0.071(2) Uani 1 1 d . . .
C40 C 0.4077(6) 0.4592(6) 0.2495(6) 0.079(2) Uani 1 1 d . . .
C51 C 0.6131(7) 0.8271(7) 0.3163(7) 0.097(3) Uani 1 1 d . . .
C52 C 0.7015(9) 0.9076(8) 0.2993(9) 0.132(5) Uani 1 1 d . . .
H52A H 0.6924 0.9006 0.2414 0.198 Uiso 1 1 calc R . .
H52B H 0.7689 0.8934 0.3186 0.198 Uiso 1 1 calc R . .
H52C H 0.6984 0.9792 0.3272 0.198 Uiso 1 1 calc R . .
C53 C 0.6252(10) 0.8391(9) 0.4107(7) 0.131(5) Uani 1 1 d . . .
H53A H 0.6258 0.9119 0.4384 0.197 Uiso 1 1 calc R . .
H53B H 0.6902 0.8209 0.4307 0.197 Uiso 1 1 calc R . .
H53C H 0.5668 0.7920 0.4209 0.197 Uiso 1 1 calc R . .
C54 C 0.5089(8) 0.8559(9) 0.2901(9) 0.121(4) Uani 1 1 d . . .
H54A H 0.5088 0.9266 0.3218 0.181 Uiso 1 1 calc R . .
H54B H 0.4523 0.8053 0.2988 0.181 Uiso 1 1 calc R . .
H54C H 0.4994 0.8541 0.2330 0.181 Uiso 1 1 calc R . .
C55 C 0.6192(7) 0.6628(9) 0.1559(5) 0.089(3) Uani 1 1 d . . .
C56 C 0.5716(10) 0.5452(11) 0.1087(6) 0.134(5) Uani 1 1 d . . .
H56A H 0.5698 0.5371 0.0512 0.201 Uiso 1 1 calc R . .
H56B H 0.5010 0.5253 0.1177 0.201 Uiso 1 1 calc R . .
H56C H 0.6143 0.4999 0.1276 0.201 Uiso 1 1 calc R . .
C57 C 0.7346(9) 0.6945(12) 0.1444(7) 0.134(5) Uani 1 1 d . . .
H57A H 0.7771 0.6524 0.1679 0.202 Uiso 1 1 calc R . .
H57B H 0.7622 0.7692 0.1711 0.202 Uiso 1 1 calc R . .
H57C H 0.7359 0.6817 0.0870 0.202 Uiso 1 1 calc R . .
C58 C 0.5516(10) 0.7258(13) 0.1144(7) 0.135(5) Uani 1 1 d . . .
H58A H 0.5758 0.8010 0.1408 0.202 Uiso 1 1 calc R . .
H58B H 0.4791 0.7036 0.1185 0.202 Uiso 1 1 calc R . .
H58C H 0.5571 0.7126 0.0577 0.202 Uiso 1 1 calc R . .
C59 C 0.7063(7) 0.6261(9) 0.3225(6) 0.089(3) Uani 1 1 d . . .
C60 C 0.6691(9) 0.6032(11) 0.3986(6) 0.111(4) Uani 1 1 d . . .
H60A H 0.7191 0.5713 0.4261 0.167 Uiso 1 1 calc R . .
H60B H 0.6012 0.5549 0.3826 0.167 Uiso 1 1 calc R . .
H60C H 0.6637 0.6691 0.4349 0.167 Uiso 1 1 calc R . .
C61 C 0.7183(8) 0.5181(9) 0.2710(8) 0.120(4) Uani 1 1 d . . .
H61A H 0.7439 0.5278 0.2228 0.179 Uiso 1 1 calc R . .
H61B H 0.6509 0.4688 0.2553 0.179 Uiso 1 1 calc R . .
H61C H 0.7677 0.4898 0.3027 0.179 Uiso 1 1 calc R . .
C62 C 0.8158(7) 0.7030(10) 0.3473(8) 0.122(4) Uani 1 1 d . . .
H62A H 0.8675 0.6675 0.3686 0.183 Uiso 1 1 calc R . .
H62B H 0.8133 0.7657 0.3885 0.183 Uiso 1 1 calc R . .
H62C H 0.8349 0.7235 0.3001 0.183 Uiso 1 1 calc R . .
C71 C 0.0780(7) 0.2612(7) 0.2913(6) 0.080(2) Uani 1 1 d . . .
C72 C -0.0090(9) 0.1575(8) 0.2672(8) 0.117(4) Uani 1 1 d . . .
H72A H -0.0678 0.1707 0.2928 0.175 Uiso 1 1 calc R . .
H72B H 0.0190 0.1019 0.2851 0.175 Uiso 1 1 calc R . .
H72C H -0.0320 0.1354 0.2088 0.175 Uiso 1 1 calc R . .
C73 C 0.1094(10) 0.2983(9) 0.3836(6) 0.110(4) Uani 1 1 d . . .
H73A H 0.1536 0.3690 0.3994 0.165 Uiso 1 1 calc R . .
H73B H 0.1476 0.2499 0.4030 0.165 Uiso 1 1 calc R . .
H73C H 0.0471 0.2997 0.4070 0.165 Uiso 1 1 calc R . .
C74 C 0.0294(8) 0.3497(8) 0.2652(7) 0.100(3) Uani 1 1 d . . .
H74A H -0.0324 0.3564 0.2886 0.150 Uiso 1 1 calc R . .
H74B H 0.0100 0.3314 0.2065 0.150 Uiso 1 1 calc R . .
H74C H 0.0802 0.4165 0.2842 0.150 Uiso 1 1 calc R . .
C75 C 0.1644(8) 0.1794(6) 0.1305(5) 0.081(2) Uani 1 1 d . . .
C76 C 0.1284(10) 0.0576(7) 0.1136(6) 0.110(4) Uani 1 1 d . . .
H76A H 0.0686 0.0416 0.1386 0.165 Uiso 1 1 calc R . .
H76B H 0.1852 0.0289 0.1361 0.165 Uiso 1 1 calc R . .
H76C H 0.1090 0.0260 0.0555 0.165 Uiso 1 1 calc R . .
C77 C 0.2583(10) 0.2100(8) 0.0906(5) 0.102(3) Uani 1 1 d . . .
H77A H 0.3172 0.1838 0.1126 0.153 Uiso 1 1 calc R . .
H77B H 0.2774 0.2866 0.1016 0.153 Uiso 1 1 calc R . .
H77C H 0.2390 0.1788 0.0324 0.153 Uiso 1 1 calc R . .
C78 C 0.0739(10) 0.2199(9) 0.0902(6) 0.115(4) Uani 1 1 d . . .
H78A H 0.0645 0.1944 0.0318 0.173 Uiso 1 1 calc R . .
H78B H 0.0899 0.2969 0.1059 0.173 Uiso 1 1 calc R . .
H78C H 0.0101 0.1940 0.1076 0.173 Uiso 1 1 calc R . .
C79 C 0.2896(7) 0.1846(6) 0.3012(5) 0.072(2) Uani 1 1 d . . .
C80 C 0.3538(9) 0.2670(9) 0.3807(6) 0.107(4) Uani 1 1 d . . .
H80A H 0.4082 0.2371 0.4052 0.160 Uiso 1 1 calc R . .
H80B H 0.3075 0.2838 0.4183 0.160 Uiso 1 1 calc R . .
H80C H 0.3854 0.3311 0.3678 0.160 Uiso 1 1 calc R . .
C81 C 0.2300(9) 0.0836(8) 0.3205(7) 0.104(3) Uani 1 1 d . . .
H81A H 0.1899 0.0341 0.2705 0.157 Uiso 1 1 calc R . .
H81B H 0.1830 0.1039 0.3567 0.157 Uiso 1 1 calc R . .
H81C H 0.2801 0.0501 0.3463 0.157 Uiso 1 1 calc R . .
C82 C 0.3739(8) 0.1499(8) 0.2515(7) 0.098(3) Uani 1 1 d . . .
H82A H 0.4251 0.1257 0.2849 0.147 Uiso 1 1 calc R . .
H82B H 0.4087 0.2097 0.2350 0.147 Uiso 1 1 calc R . .
H82C H 0.3401 0.0927 0.2037 0.147 Uiso 1 1 calc R . .
C1 C 0.663(2) 0.183(2) 0.1484(12) 0.283(13) Uiso 1 1 d D . .
H1A H 0.7220 0.1949 0.1935 0.339 Uiso 1 1 calc R . .
H1B H 0.6167 0.2315 0.1633 0.339 Uiso 1 1 calc R . .
Cl1 Cl 0.596(3) 0.048(2) 0.112(2) 1.23(4) Uiso 1 1 d D . .
Cl2 Cl 0.7055(18) 0.1903(17) 0.0549(14) 0.684(15) Uiso 1 1 d D . .
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
Pt1 C10 1.872(7) . ?
Pt1 Fe2 2.5954(11) . ?
Pt1 Fe1 2.5978(9) . ?
Pt1 Pt3 2.6502(4) . ?
Pt1 Pt2 2.6582(3) . ?
Pt2 C20 1.856(7) . ?
Pt2 Fe1 2.5263(9) . ?
Pt2 Pt3 2.6757(4) . ?
Pt2 Pd2 2.7319(5) . ?
Pt2 Pd1 2.7409(6) . ?
Pt3 C30 1.852(7) . ?
Pt3 Fe2 2.5362(10) . ?
Pt3 Pd1 2.7404(5) . ?
Pt3 Pd2 2.7521(5) . ?
Pd1 C40 1.910(8) . ?
Pd1 P1 2.3536(18) . ?
Pd1 Pd2 2.7778(7) . ?
Pd2 C40 1.912(8) . ?
Pd2 P2 2.3502(17) . ?
Fe1 C13 1.784(8) . ?
Fe1 C12 1.789(9) . ?
Fe1 C11 1.798(8) . ?
Fe1 C14 1.831(8) . ?
Fe2 C23 1.782(9) . ?
Fe2 C22 1.793(10) . ?
Fe2 C24 1.819(13) . ?
Fe2 C21 1.831(13) . ?
P1 C55 1.880(8) . ?
P1 C51 1.891(10) . ?
P1 C59 1.901(9) . ?
P2 C79 1.893(7) . ?
P2 C75 1.910(8) . ?
P2 C71 1.915(9) . ?
O10 C10 1.144(8) . ?
O11 C11 1.136(9) . ?
O12 C12 1.133(9) . ?
O13 C13 1.143(9) . ?
O14 C14 1.117(9) . ?
O20 C20 1.116(8) . ?
O21 C21 1.128(13) . ?
O22 C22 1.109(12) . ?
O23 C23 1.128(11) . ?
O24 C24 1.137(13) . ?
O30 C30 1.131(9) . ?
O40 C40 1.181(9) . ?
C51 C54 1.509(14) . ?
C51 C52 1.536(14) . ?
C51 C53 1.567(16) . ?
C55 C58 1.521(16) . ?
C55 C56 1.538(15) . ?
C55 C57 1.549(13) . ?
C59 C60 1.529(14) . ?
C59 C61 1.531(14) . ?
C59 C62 1.543(14) . ?
C71 C73 1.512(14) . ?
C71 C74 1.537(12) . ?
C71 C72 1.545(12) . ?
C75 C78 1.519(13) . ?
C75 C77 1.528(14) . ?
C75 C76 1.533(11) . ?
C79 C80 1.547(12) . ?
C79 C81 1.549(13) . ?
C79 C82 1.552(13) . ?
C1 Cl1 1.764(10) . ?
C1 Cl2 1.781(10) . ?
