#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062198.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_4062198
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C45 H40 Fe Ni P2 Si'
_chemical_formula_weight         785.36
_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                108.2460(11)
_cell_angle_beta                 92.8720(12)
_cell_angle_gamma                106.6890(8)
_cell_formula_units_Z            2
_cell_length_a                   11.5830(3)
_cell_length_b                   12.0940(3)
_cell_length_c                   14.8820(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1873.92(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.392
_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               4062198
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
Ni1 Ni 0.52198(3) 0.32018(3) 0.72259(2) 0.02227(9) Uani 1 1 d . . .
Fe1 Fe 0.14334(3) 0.10849(3) 0.90667(2) 0.02788(10) Uani 1 1 d . . .
P1 P 0.68002(6) 0.42802(5) 0.68371(4) 0.02202(14) Uani 1 1 d . . .
P2 P 0.42498(6) 0.44217(5) 0.70520(4) 0.02301(14) Uani 1 1 d . . .
Si1 Si 0.26180(6) 0.12130(6) 0.75508(5) 0.02569(15) Uani 1 1 d . . .
C1 C 0.2208(2) 0.0014(2) 0.81543(17) 0.0285(5) Uani 1 1 d . . .
C2 C 0.2726(3) 0.0283(2) 0.91335(18) 0.0333(6) Uani 1 1 d . . .
H2A H 0.3603 0.0731 0.9415 0.040 Uiso 1 1 calc R . .
C3 C 0.1801(3) -0.0164(2) 0.9638(2) 0.0360(6) Uani 1 1 d . . .
H3A H 0.1909 -0.0064 1.0333 0.043 Uiso 1 1 calc R . .
C4 C 0.0678(3) -0.0720(2) 0.89968(19) 0.0362(6) Uani 1 1 d . . .
H4A H -0.0139 -0.1085 0.9160 0.043 Uiso 1 1 calc R . .
C5 C 0.0920(2) -0.0633(2) 0.80885(19) 0.0324(6) Uani 1 1 d . . .
H5A H 0.0297 -0.0945 0.7502 0.039 Uiso 1 1 calc R . .
C6 C 0.1994(2) 0.2333(2) 0.84123(18) 0.0294(5) Uani 1 1 d . . .
C7 C 0.2491(3) 0.2851(2) 0.94168(19) 0.0350(6) Uani 1 1 d . . .
H7A H 0.3379 0.3180 0.9684 0.042 Uiso 1 1 calc R . .
C8 C 0.1521(3) 0.2811(2) 0.9971(2) 0.0427(7) Uani 1 1 d . . .
H8A H 0.1611 0.3086 1.0685 0.051 Uiso 1 1 calc R . .
C9 C 0.0408(3) 0.2265(2) 0.9331(2) 0.0406(7) Uani 1 1 d . . .
H9A H -0.0428 0.2089 0.9513 0.049 Uiso 1 1 calc R . .
C10 C 0.0686(3) 0.1989(2) 0.8391(2) 0.0348(6) Uani 1 1 d . . .
H10A H 0.0068 0.1588 0.7796 0.042 Uiso 1 1 calc R . .
C11 C 0.4241(2) 0.1836(2) 0.75177(16) 0.0257(5) Uani 1 1 d . . .
C12 C 0.5312(2) 0.1757(2) 0.74167(15) 0.0241(5) Uani 1 1 d . . .
C13 C 0.6034(2) 0.0942(2) 0.74063(16) 0.0260(5) Uani 1 1 d . . .
C14 C 0.7009(2) 0.0951(2) 0.68860(19) 0.0327(6) Uani 1 1 d . . .
H14A H 0.7239 0.1526 0.6563 0.039 Uiso 1 1 calc R . .
C15 C 0.7638(3) 0.0125(3) 0.6840(2) 0.0447(7) Uani 1 1 d . . .
H15A H 0.8275 0.0116 0.6462 0.054 Uiso 1 1 calc R . .
C16 C 0.7352(3) -0.0690(3) 0.7338(2) 0.0468(7) Uani 1 1 d . . .
H16A H 0.7806 -0.1237 0.7318 0.056 Uiso 1 1 calc R . .
C17 C 0.6401(3) -0.0697(2) 0.7862(2) 0.0387(6) Uani 1 1 d . . .
H17A H 0.6198 -0.1253 0.8204 0.046 Uiso 1 1 calc R . .
C18 C 0.5744(2) 0.0098(2) 0.78899(18) 0.0314(6) Uani 1 1 d . . .
H18A H 0.5083 0.0073 0.8244 0.038 Uiso 1 1 calc R . .
C19 C 0.1731(3) 0.0590(2) 0.63250(18) 0.0368(6) Uani 1 1 d . . .
H19A H 0.1964 -0.0106 0.5933 0.055 Uiso 0.50 1 calc PR . .
H19B H 0.1903 0.1233 0.6035 0.055 Uiso 0.50 1 calc PR . .
H19C H 0.0857 0.0315 0.6362 0.055 Uiso 0.50 1 calc PR . .
H19D H 0.1186 0.1067 0.6287 0.055 Uiso 0.50 1 calc PR . .
H19E H 0.1246 -0.0272 0.6185 0.055 Uiso 0.50 1 calc PR . .
H19F H 0.2292 0.0646 0.5858 0.055 Uiso 0.50 1 calc PR . .
C20 C 0.6517(2) 0.5697(2) 0.68053(17) 0.0265(5) Uani 1 1 d . . .
H20A H 0.6701 0.6313 0.7458 0.032 Uiso 1 1 calc R . .
H20B H 0.7043 0.6053 0.6395 0.032 Uiso 1 1 calc R . .
C21 C 0.5166(2) 0.5344(2) 0.63961(17) 0.0280(5) Uani 1 1 d . . .
H21A H 0.5019 0.4859 0.5704 0.034 Uiso 1 1 calc R . .
H21B H 0.4934 0.6093 0.6478 0.034 Uiso 1 1 calc R . .
C22 C 0.7069(2) 0.3595(2) 0.56119(16) 0.0260(5) Uani 1 1 d . . .
C23 C 0.7954(3) 0.4218(2) 0.51789(17) 0.0321(6) Uani 1 1 d . . .
H23A H 0.8450 0.5038 0.5526 0.038 Uiso 1 1 calc R . .
C24 C 0.8115(3) 0.3650(3) 0.42487(18) 0.0403(7) Uani 1 1 d . . .
H24A H 0.8710 0.4086 0.3959 0.048 Uiso 1 1 calc R . .
C25 C 0.7410(3) 0.2452(3) 0.37446(19) 0.0451(8) Uani 1 1 d . . .
H25A H 0.7532 0.2060 0.3112 0.054 Uiso 1 1 calc R . .
C26 C 0.6533(3) 0.1827(3) 0.4154(2) 0.0503(8) Uani 1 1 d . . .
H26A H 0.6050 0.1003 0.3804 0.060 Uiso 1 1 calc R . .
C27 C 0.6347(3) 0.2396(2) 0.50849(18) 0.0386(6) Uani 1 1 d . . .
H27A H 0.5727 0.1964 0.5359 0.046 Uiso 1 1 calc R . .
C28 C 0.8303(2) 0.4846(2) 0.75640(15) 0.0230(5) Uani 1 1 d . . .
C29 C 0.8497(2) 0.4225(2) 0.81716(16) 0.0285(5) Uani 1 1 d . . .
H29A H 0.7855 0.3547 0.8200 0.034 Uiso 1 1 calc R . .
C30 C 0.9626(3) 0.4589(2) 0.87388(18) 0.0335(6) Uani 1 1 d . . .
H30A H 0.9754 0.4155 0.9147 0.040 Uiso 1 1 calc R . .
C31 C 1.0556(2) 0.5582(2) 0.87054(18) 0.0336(6) Uani 1 1 d . . .
H31A H 1.1328 0.5825 0.9087 0.040 Uiso 1 1 calc R . .
C32 C 1.0371(2) 0.6223(2) 0.81199(17) 0.0312(6) Uani 1 1 d . . .
H32A H 1.1011 0.6912 0.8107 0.037 Uiso 1 1 calc R . .
C33 C 0.9251(2) 0.5860(2) 0.75510(16) 0.0257(5) Uani 1 1 d . . .
H33A H 0.9128 0.6304 0.7149 0.031 Uiso 1 1 calc R . .
C34 C 0.2731(2) 0.3798(2) 0.63415(17) 0.0262(5) Uani 1 1 d . . .
C35 C 0.2575(3) 0.3140(2) 0.53548(17) 0.0329(6) Uani 1 1 d . . .
H35A H 0.3268 0.3072 0.5053 0.040 Uiso 1 1 calc R . .
C36 C 0.1419(3) 0.2591(2) 0.48204(19) 0.0395(7) Uani 1 1 d . . .
H36A H 0.1325 0.2155 0.4154 0.047 Uiso 1 1 calc R . .
C37 C 0.0402(3) 0.2672(2) 0.5250(2) 0.0430(7) Uani 1 1 d . . .
H37A H -0.0389 0.2302 0.4879 0.052 Uiso 1 1 calc R . .
C38 C 0.0541(3) 0.3298(2) 0.6227(2) 0.0423(7) Uani 1 1 d . . .
H38A H -0.0156 0.3345 0.6527 0.051 Uiso 1 1 calc R . .
C39 C 0.1700(2) 0.3856(2) 0.67647(19) 0.0334(6) Uani 1 1 d . . .
H39A H 0.1787 0.4283 0.7432 0.040 Uiso 1 1 calc R . .
C40 C 0.4085(2) 0.5595(2) 0.81244(16) 0.0244(5) Uani 1 1 d . . .
C41 C 0.4175(2) 0.5403(2) 0.89948(16) 0.0307(6) Uani 1 1 d . . .
H41A H 0.4340 0.4688 0.9024 0.037 Uiso 1 1 calc R . .
C42 C 0.4026(3) 0.6251(3) 0.98246(18) 0.0400(7) Uani 1 1 d . . .
H42A H 0.4070 0.6104 1.0414 0.048 Uiso 1 1 calc R . .
C43 C 0.3816(3) 0.7303(3) 0.97933(19) 0.0408(7) Uani 1 1 d . . .
H43A H 0.3722 0.7885 1.0362 0.049 Uiso 1 1 calc R . .
C44 C 0.3739(3) 0.7512(2) 0.8931(2) 0.0405(7) Uani 1 1 d . . .
H44A H 0.3602 0.8241 0.8908 0.049 Uiso 1 1 calc R . .
C45 C 0.3864(2) 0.6653(2) 0.81035(18) 0.0324(6) Uani 1 1 d . . .
H45A H 0.3798 0.6793 0.7512 0.039 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
Ni1 C12 1.887(2) . ?
Ni1 C11 1.904(2) . ?
Ni1 P1 2.1434(7) . ?
Ni1 P2 2.1605(7) . ?
Fe1 C1 2.003(2) . ?
Fe1 C6 2.017(2) . ?
Fe1 C7 2.018(2) . ?
Fe1 C2 2.018(3) . ?
Fe1 C5 2.025(2) . ?
Fe1 C10 2.025(3) . ?
Fe1 C9 2.067(3) . ?
Fe1 C8 2.070(3) . ?
Fe1 C4 2.072(2) . ?
Fe1 C3 2.079(3) . ?
Fe1 Si1 2.7209(7) . ?
P1 C28 1.825(2) . ?
P1 C22 1.835(2) . ?
P1 C20 1.848(2) . ?
P2 C34 1.826(3) . ?
P2 C40 1.834(2) . ?
P2 C21 1.852(2) . ?
Si1 C11 1.823(3) . ?
Si1 C19 1.860(3) . ?
Si1 C6 1.889(2) . ?
Si1 C1 1.897(3) . ?
C1 C2 1.447(4) . ?
C1 C5 1.454(4) . ?
C2 C3 1.417(4) . ?
C3 C4 1.423(4) . ?
C4 C5 1.424(4) . ?
C6 C7 1.442(4) . ?
C6 C10 1.447(4) . ?
C7 C8 1.425(4) . ?
C8 C9 1.414(4) . ?
C9 C10 1.409(4) . ?
C11 C12 1.284(3) . ?
C12 C13 1.461(3) . ?
C13 C14 1.399(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.384(4) . ?
C15 C16 1.387(4) . ?
C16 C17 1.381(4) . ?
C17 C18 1.381(4) . ?
C20 C21 1.537(3) . ?
C22 C27 1.394(3) . ?
C22 C23 1.400(4) . ?
C23 C24 1.388(3) . ?
C24 C25 1.381(4) . ?
C25 C26 1.373(5) . ?
C26 C27 1.398(4) . ?
C28 C29 1.391(3) . ?
C28 C33 1.399(3) . ?
C29 C30 1.393(4) . ?
C30 C31 1.380(4) . ?
C31 C32 1.381(4) . ?
C32 C33 1.386(3) . ?
C34 C39 1.387(3) . ?
C34 C35 1.408(3) . ?
C35 C36 1.385(4) . ?
C36 C37 1.381(4) . ?
C37 C38 1.389(4) . ?
C38 C39 1.390(4) . ?
C40 C45 1.384(3) . ?
C40 C41 1.390(3) . ?
C41 C42 1.392(4) . ?
C42 C43 1.376(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.386(4) . ?
