#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061159.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_4061159
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0495675
_journal_year                    2004
_chemical_formula_sum            'C32 H46 Fe Si2'
_chemical_formula_weight         542.72
_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                 118.419(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0648(12)
_cell_length_b                   9.9350(6)
_cell_length_c                   18.2959(13)
_cell_measurement_temperature    173(2)
_cell_volume                     3047.8(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.183
_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               4061159
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
Fe1 Fe 0.26950(3) 0.83306(5) 0.47595(3) 0.02715(16) Uani 1 1 d . . .
Si1 Si 0.09452(8) 0.61650(14) 0.39725(9) 0.0394(3) Uani 0.80 1 d P . .
Si2 Si 0.17631(7) 1.00211(12) 0.58399(7) 0.0380(3) Uani 0.90 1 d P . .
C1 C 0.1712(2) 0.7179(4) 0.3952(2) 0.0318(8) Uani 1 1 d . . .
C2 C 0.2398(2) 0.6698(4) 0.3892(2) 0.0309(8) Uani 1 1 d . . .
C3 C 0.27249(19) 0.7792(3) 0.3634(2) 0.0269(8) Uani 1 1 d . . .
C4 C 0.2252(2) 0.8982(3) 0.3536(2) 0.0279(8) Uani 1 1 d . . .
C5 C 0.1628(2) 0.8562(4) 0.3700(2) 0.0309(9) Uani 1 1 d . . .
H5 H 0.1239(19) 0.909(3) 0.3649(19) 0.019(9) Uiso 1 1 d . . .
C6 C 0.2568(2) 0.9289(4) 0.5702(2) 0.0295(8) Uani 1 1 d . . .
C7 C 0.2884(2) 0.7966(4) 0.5944(2) 0.0303(8) Uani 1 1 d . . .
H7 H 0.2664(17) 0.734(3) 0.6071(18) 0.012(8) Uiso 1 1 d . . .
C8 C 0.3614(2) 0.7807(4) 0.5934(2) 0.0314(8) Uani 1 1 d . . .
C9 C 0.3802(2) 0.9113(4) 0.5719(2) 0.0309(8) Uani 1 1 d . . .
C10 C 0.3160(2) 1.0012(4) 0.5578(2) 0.0298(8) Uani 1 1 d . . .
C11 C 0.2720(2) 0.5374(4) 0.3964(2) 0.0353(9) Uani 1 1 d . . .
H11A H 0.2526 0.4649 0.4155 0.042 Uiso 1 1 calc R . .
C12 C 0.3305(2) 0.5162(4) 0.3756(2) 0.0391(9) Uani 1 1 d . . .
H12A H 0.3507 0.4278 0.3785 0.047 Uiso 1 1 calc R . .
C13 C 0.3619(2) 0.6239(4) 0.3496(2) 0.0396(9) Uani 1 1 d . . .
H13A H 0.4026 0.6059 0.3349 0.048 Uiso 1 1 calc R . .
C14 C 0.3358(2) 0.7523(4) 0.3451(2) 0.0332(9) Uani 1 1 d . . .
H14A H 0.3595 0.8235 0.3299 0.040 Uiso 1 1 calc R . .
C15 C 0.4483(2) 0.9635(4) 0.5686(2) 0.0389(9) Uani 1 1 d . . .
H15A H 0.4903 0.9050 0.5752 0.047 Uiso 1 1 calc R . .
C16 C 0.4529(2) 1.0971(4) 0.5559(2) 0.0456(11) Uani 1 1 d . . .
H16A H 0.4993 1.1314 0.5557 0.055 Uiso 1 1 calc R . .
C17 C 0.3901(3) 1.1870(4) 0.5430(2) 0.0454(10) Uani 1 1 d . . .
H17A H 0.3953 1.2801 0.5347 0.054 Uiso 1 1 calc R . .
C18 C 0.3227(2) 1.1408(4) 0.5425(2) 0.0378(9) Uani 1 1 d . . .
H18A H 0.2802 1.2010 0.5320 0.045 Uiso 1 1 calc R . .
C19 C 0.1330(3) 0.5087(5) 0.4858(3) 0.0754(15) Uani 1 1 d . . .
H19A H 0.0895 0.4546 0.4847 0.113 Uiso 1 1 calc R . .
H19B H 0.1571 0.5632 0.5365 0.113 Uiso 1 1 calc R . .
H19C H 0.1734 0.4491 0.4848 0.113 Uiso 1 1 calc R . .
C20 C 0.0562(3) 0.5175(5) 0.3065(3) 0.0654(14) Uani 1 1 d . . .
H20A H 0.0360 0.5763 0.2576 0.098 Uiso 1 1 calc R . .
H20B H 0.0127 0.4611 0.3034 0.098 Uiso 1 1 calc R . .
H20C H 0.0986 0.4601 0.3079 0.098 Uiso 1 1 calc R . .
C21 C 0.0197(3) 0.7206(5) 0.3955(3) 0.0771(17) Uani 1 1 d . . .
H21A H 0.0003 0.7809 0.3474 0.116 Uiso 1 1 calc R . .
H21B H 0.0414 0.7741 0.4466 0.116 Uiso 1 1 calc R . .
H21C H -0.0245 0.6651 0.3914 0.116 Uiso 1 1 calc R . .
C22 C 0.22460(11) 1.04101(19) 0.30551(12) 0.0262(5) Uani 1.70 1 d P . .
C23 C 0.3161(2) 1.0908(4) 0.3341(2) 0.0468(10) Uani 1 1 d . . .
H23A H 0.3148 1.1742 0.3048 0.070 Uiso 1 1 calc R . .
H23B H 0.3443 1.0210 0.3205 0.070 Uiso 1 1 calc R . .
H23C H 0.3439 1.1071 0.3942 0.070 Uiso 1 1 calc R . .
C24 C 0.1760(3) 1.1541(4) 0.3241(3) 0.0526(11) Uani 1 1 d . . .
H24A H 0.1761 1.2375 0.2954 0.079 Uiso 1 1 calc R . .
H24B H 0.2011 1.1706 0.3841 0.079 Uiso 1 1 calc R . .
H24C H 0.1210 1.1239 0.3042 0.079 Uiso 1 1 calc R . .
C25 C 0.1817(3) 1.0006(4) 0.2076(3) 0.0474(10) Uani 1 1 d . . .
H25A H 0.1794 1.0797 0.1745 0.071 Uiso 1 1 calc R . .
H25B H 0.1274 0.9687 0.1905 0.071 Uiso 1 1 calc R . .
H25C H 0.2123 0.9292 0.1987 0.071 Uiso 1 1 calc R . .
C26 C 0.1368(3) 0.8775(5) 0.6252(3) 0.0642(13) Uani 1 1 d . . .
H26A H 0.1121 0.8050 0.5845 0.096 Uiso 1 1 calc R . .
H26B H 0.0966 0.9188 0.6370 0.096 Uiso 1 1 calc R . .
H26C H 0.1799 0.8405 0.6766 0.096 Uiso 1 1 calc R . .
C27 C 0.2223(3) 1.1324(5) 0.6624(3) 0.0583(12) Uani 1 1 d . . .
H27A H 0.2446 1.2023 0.6416 0.087 Uiso 1 1 calc R . .
H27B H 0.2651 1.0929 0.7131 0.087 Uiso 1 1 calc R . .
H27C H 0.1822 1.1724 0.6747 0.087 Uiso 1 1 calc R . .
C28 C 0.1000(3) 1.0810(4) 0.4908(3) 0.0576(12) Uani 1 1 d . . .
H28A H 0.0748 1.0132 0.4470 0.086 Uiso 1 1 calc R . .
H28B H 0.1242 1.1510 0.4722 0.086 Uiso 1 1 calc R . .
H28C H 0.0596 1.1216 0.5026 0.086 Uiso 1 1 calc R . .
C29 C 0.42016(15) 0.6524(3) 0.62986(15) 0.0322(6) Uani 1.40 1 d P . .
C30 C 0.3712(3) 0.5259(4) 0.6310(3) 0.0591(13) Uani 1 1 d . . .
H30A H 0.3329 0.5010 0.5738 0.089 Uiso 1 1 calc R . .
H30B H 0.3424 0.5472 0.6619 0.089 Uiso 1 1 calc R . .
H30C H 0.4077 0.4506 0.6579 0.089 Uiso 1 1 calc R . .
C31 C 0.4653(3) 0.6246(5) 0.5771(3) 0.0558(12) Uani 1 1 d . . .
H31A H 0.4263 0.6011 0.5199 0.084 Uiso 1 1 calc R . .
H31B H 0.5029 0.5500 0.6021 0.084 Uiso 1 1 calc R . .
H31C H 0.4945 0.7056 0.5768 0.084 Uiso 1 1 calc R . .
C32 C 0.4837(3) 0.6915(5) 0.7230(3) 0.0671(14) Uani 1 1 d . . .
H32A H 0.5215 0.6172 0.7483 0.101 Uiso 1 1 calc R . .
H32B H 0.4559 0.7088 0.7554 0.101 Uiso 1 1 calc R . .
H32C H 0.5127 0.7726 0.7224 0.101 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
Fe1 C5 2.048(4) . ?
Fe1 C7 2.053(4) . ?
Fe1 C6 2.083(3) . ?
Fe1 C4 2.084(3) . ?
Fe1 C1 2.090(3) . ?
Fe1 C8 2.092(3) . ?
Fe1 C10 2.135(3) . ?
Fe1 C9 2.147(3) . ?
Fe1 C2 2.148(3) . ?
Fe1 C3 2.155(3) . ?
Si1 C21 1.750(6) . ?
Si1 C20 1.762(5) . ?
Si1 C19 1.782(5) . ?
Si1 C1 1.791(4) . ?
Si2 C26 1.792(5) . ?
Si2 C28 1.811(4) . ?
Si2 C6 1.820(3) . ?
Si2 C27 1.818(4) . ?
C1 C5 1.434(5) . ?
C1 C2 1.444(5) . ?
C2 C11 1.432(5) . ?
C2 C3 1.440(5) . ?
C3 C14 1.422(5) . ?
C3 C4 1.445(5) . ?
C4 C5 1.421(5) . ?
C4 C22 1.666(4) . ?
C6 C7 1.426(5) . ?
C6 C10 1.445(5) . ?
C7 C8 1.407(5) . ?
C8 C9 1.449(5) . ?
C8 C29 1.617(4) . ?
C9 C15 1.426(5) . ?
C9 C10 1.435(5) . ?
C10 C18 1.432(5) . ?
C11 C12 1.354(5) . ?
C12 C13 1.415(5) . ?
C13 C14 1.358(5) . ?
C15 C16 1.358(6) . ?
C16 C17 1.419(6) . ?
C17 C18 1.362(5) . ?
C22 C24 1.592(5) . ?
C22 C25 1.626(4) . ?
C22 C23 1.641(4) . ?
C29 C30 1.572(5) . ?
C29 C32 1.600(5) . ?
C29 C31 1.594(5) . ?
