#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/13/4061316.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_4061316
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049650s
_journal_year                    2004
_chemical_formula_moiety         'C33 H40 Fe Sn'
_chemical_formula_sum            'C33 H40 Fe Sn'
_chemical_formula_weight         611.19
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.573(15)
_cell_angle_beta                 91.389(14)
_cell_angle_gamma                101.775(15)
_cell_formula_units_Z            2
_cell_length_a                   7.9662(2)
_cell_length_b                   12.5838(2)
_cell_length_c                   14.0272(4)
_cell_measurement_temperature    100(1)
_cell_volume                     1372.91(6)
_diffrn_ambient_temperature      100(1)
_exptl_crystal_density_diffrn    1.478
_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               4061316
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
Sn1 Sn 0.253534(15) 0.317322(9) 0.776704(8) 0.01311(5) Uani 1 1 d . . .
Fe1 Fe 0.37287(3) 0.24435(2) 0.555320(17) 0.01243(7) Uani 1 1 d . . .
C1 C 0.1187(2) 0.20095(14) 0.58371(13) 0.0142(3) Uani 1 1 d . . .
C2 C 0.1430(2) 0.27091(15) 0.50557(13) 0.0157(4) Uani 1 1 d . . .
C3 C 0.2261(2) 0.21920(15) 0.43128(13) 0.0157(4) Uani 1 1 d . . .
C4 C 0.2525(2) 0.11754(14) 0.46299(13) 0.0156(4) Uani 1 1 d . . .
C5 C 0.1860(2) 0.10636(14) 0.55727(13) 0.0144(3) Uani 1 1 d . . .
C6 C 0.4678(2) 0.31337(14) 0.68566(12) 0.0140(3) Uani 1 1 d . . .
C7 C 0.4983(2) 0.39243(15) 0.61452(13) 0.0166(4) Uani 1 1 d . . .
H7A H 0.4533 0.4611 0.6153 0.020 Uiso 1 1 calc R . .
C8 C 0.5987(2) 0.35551(15) 0.54113(14) 0.0185(4) Uani 1 1 d . . .
H8A H 0.6356 0.3934 0.4822 0.022 Uiso 1 1 calc R . .
C9 C 0.6343(2) 0.25413(15) 0.56618(13) 0.0175(4) Uani 1 1 d . . .
H9A H 0.7006 0.2082 0.5279 0.021 Uiso 1 1 calc R . .
C10 C 0.5546(2) 0.22829(15) 0.65452(13) 0.0159(4) Uani 1 1 d . . .
H10A H 0.5570 0.1611 0.6886 0.019 Uiso 1 1 calc R . .
C11 C 0.0910(3) 0.37846(16) 0.50125(15) 0.0212(4) Uani 1 1 d . . .
H11A H -0.0307 0.3666 0.4818 0.032 Uiso 1 1 calc R . .
H11B H 0.1600 0.4215 0.4547 0.032 Uiso 1 1 calc R . .
H11C H 0.1097 0.4177 0.5644 0.032 Uiso 1 1 calc R . .
C12 C 0.2760(3) 0.26432(17) 0.33704(13) 0.0213(4) Uani 1 1 d . . .
H12A H 0.1800 0.2414 0.2903 0.032 Uiso 1 1 calc R . .
H12B H 0.3758 0.2371 0.3143 0.032 Uiso 1 1 calc R . .
H12C H 0.3050 0.3440 0.3450 0.032 Uiso 1 1 calc R . .
C13 C 0.3249(3) 0.03406(15) 0.40597(14) 0.0201(4) Uani 1 1 d . . .
H13A H 0.2314 -0.0179 0.3716 0.030 Uiso 1 1 calc R . .
H13B H 0.3864 -0.0046 0.4490 0.030 Uiso 1 1 calc R . .
H13C H 0.4044 0.0700 0.3600 0.030 Uiso 1 1 calc R . .
C14 C 0.1854(3) 0.01104(15) 0.61683(14) 0.0200(4) Uani 1 1 d . . .
H14A H 0.0802 -0.0439 0.6020 0.030 Uiso 1 1 calc R . .
H14B H 0.1902 0.0355 0.6847 0.030 Uiso 1 1 calc R . .
H14C H 0.2854 -0.0206 0.6026 0.030 Uiso 1 1 calc R . .
C15 C 0.0474(2) 0.22630(15) 0.67933(13) 0.0166(4) Uani 1 1 d . . .
H15A H -0.0066 0.1577 0.7071 0.020 Uiso 1 1 calc R . .
H15B H -0.0416 0.2698 0.6707 0.020 Uiso 1 1 calc R . .
C16 C 0.2305(2) 0.23413(15) 0.90875(13) 0.0162(4) Uani 1 1 d . . .
C17 C 0.0912(3) 0.24476(16) 0.96647(14) 0.0199(4) Uani 1 1 d . . .
C18 C 0.0558(3) 0.18035(16) 1.04431(14) 0.0219(4) Uani 1 1 d . . .
H18A H -0.0359 0.1898 1.0839 0.026 Uiso 1 1 calc R . .
C19 C 0.1507(3) 0.10302(16) 1.06548(13) 0.0207(4) Uani 1 1 d . . .
C20 C 0.2888(3) 0.09469(16) 1.00923(13) 0.0204(4) Uani 1 1 d . . .
H20A H 0.3559 0.0428 1.0228 0.024 Uiso 1 1 calc R . .
C21 C 0.3323(3) 0.16048(15) 0.93291(13) 0.0183(4) Uani 1 1 d . . .
C22 C -0.0255(3) 0.3219(2) 0.94575(16) 0.0301(5) Uani 1 1 d . . .
H22A H -0.1045 0.3239 0.9980 0.045 Uiso 1 1 calc R . .
H22B H -0.0913 0.2969 0.8858 0.045 Uiso 1 1 calc R . .
H22C H 0.0437 0.3950 0.9400 0.045 Uiso 1 1 calc R . .
C23 C 0.1050(3) 0.03021(17) 1.14686(14) 0.0266(5) Uani 1 1 d . . .
H23A H 0.2050 0.0012 1.1660 0.040 Uiso 1 1 calc R . .
H23B H 0.0101 -0.0301 1.1260 0.040 Uiso 1 1 calc R . .
H23C H 0.0703 0.0724 1.2013 0.040 Uiso 1 1 calc R . .
C24 C 0.4899(3) 0.14895(19) 0.87905(16) 0.0305(5) Uani 1 1 d . . .
H24A H 0.5745 0.1289 0.9226 0.046 Uiso 1 1 calc R . .
H24B H 0.5393 0.2182 0.8526 0.046 Uiso 1 1 calc R . .
H24C H 0.4582 0.0922 0.8269 0.046 Uiso 1 1 calc R . .
C25 C 0.2674(2) 0.49047(14) 0.80267(13) 0.0149(4) Uani 1 1 d . . .
C26 C 0.4241(2) 0.55172(15) 0.84373(13) 0.0156(4) Uani 1 1 d . . .
C27 C 0.4525(3) 0.66552(15) 0.85111(13) 0.0190(4) Uani 1 1 d . . .
H27A H 0.5569 0.7061 0.8802 0.023 Uiso 1 1 calc R . .
C28 C 0.3313(3) 0.72053(15) 0.81685(14) 0.0209(4) Uani 1 1 d . . .
C29 C 0.1755(3) 0.65981(15) 0.77982(14) 0.0199(4) Uani 1 1 d . . .
H29A H 0.0905 0.6966 0.7580 0.024 Uiso 1 1 calc R . .
C30 C 0.1398(3) 0.54556(15) 0.77368(13) 0.0169(4) Uani 1 1 d . . .
C31 C 0.5639(3) 0.49748(16) 0.87932(14) 0.0199(4) Uani 1 1 d . . .
H31A H 0.6533 0.5519 0.9145 0.030 Uiso 1 1 calc R . .
H31B H 0.6139 0.4643 0.8248 0.030 Uiso 1 1 calc R . .
H31C H 0.5152 0.4411 0.9218 0.030 Uiso 1 1 calc R . .
C32 C 0.3657(3) 0.84347(16) 0.82054(16) 0.0278(5) Uani 1 1 d . . .
H32A H 0.2908 0.8666 0.7731 0.042 Uiso 1 1 calc R . .
H32B H 0.4859 0.8715 0.8065 0.042 Uiso 1 1 calc R . .
H32C H 0.3426 0.8719 0.8845 0.042 Uiso 1 1 calc R . .
C33 C -0.0388(3) 0.48853(16) 0.73914(14) 0.0203(4) Uani 1 1 d . . .
H33A H -0.1165 0.5396 0.7451 0.030 Uiso 1 1 calc R . .
H33B H -0.0791 0.4269 0.7779 0.030 Uiso 1 1 calc R . .
H33C H -0.0369 0.4621 0.6720 0.030 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
Sn1 C6 2.1630(18) . ?
Sn1 C25 2.1664(18) . ?
Sn1 C16 2.1773(18) . ?
Sn1 C15 2.1914(19) . ?
Fe1 C10 2.0319(19) . ?
Fe1 C6 2.0337(18) . ?
Fe1 C7 2.0415(18) . ?
Fe1 C2 2.0418(19) . ?
Fe1 C1 2.0428(18) . ?
Fe1 C3 2.0436(19) . ?
Fe1 C5 2.0457(18) . ?
Fe1 C4 2.0496(18) . ?
Fe1 C9 2.0622(19) . ?
Fe1 C8 2.0635(19) . ?
C1 C5 1.434(3) . ?
C1 C2 1.441(2) . ?
C1 C15 1.510(2) . ?
C2 C3 1.439(3) . ?
C2 C11 1.498(3) . ?
C3 C4 1.433(3) . ?
C3 C12 1.502(2) . ?
C4 C5 1.441(2) . ?
C4 C13 1.497(3) . ?
C5 C14 1.503(2) . ?
C6 C10 1.440(3) . ?
C6 C7 1.443(2) . ?
C7 C8 1.431(3) . ?
C8 C9 1.425(3) . ?
C9 C10 1.431(3) . ?
C16 C21 1.402(3) . ?
C16 C17 1.412(3) . ?
C17 C18 1.400(3) . ?
C17 C22 1.510(3) . ?
C18 C19 1.390(3) . ?
C19 C20 1.386(3) . ?
C19 C23 1.513(3) . ?
C20 C21 1.401(3) . ?
C21 C24 1.508(3) . ?
C25 C30 1.407(3) . ?
C25 C26 1.415(3) . ?
C26 C27 1.400(3) . ?
C26 C31 1.510(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.388(3) . ?
C28 C32 1.512(3) . ?
C29 C30 1.404(3) . ?
C30 C33 1.511(3) . ?
