#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061034.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_4061034
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049415+
_journal_year                    2004
_chemical_formula_sum            'C42 H53 Fe N2 O'
_chemical_formula_weight         657.71
_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                93.7900(10)
_cell_angle_beta                 99.8820(10)
_cell_angle_gamma                102.1770(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1605(6)
_cell_length_b                   13.1731(7)
_cell_length_c                   13.6412(7)
_cell_measurement_temperature    193(2)
_cell_volume                     1920.37(18)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.137
_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               4061034
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
Fe1 Fe 0.22897(2) 0.25416(2) 0.73965(2) 0.04052(11) Uani 1 1 d . . .
N11 N 0.36471(15) 0.22629(13) 0.83752(12) 0.0433(4) Uani 1 1 d . . .
N21 N 0.34039(14) 0.32464(12) 0.65446(11) 0.0373(3) Uani 1 1 d . . .
C11 C 0.5803(2) 0.2197(3) 0.9110(2) 0.0713(7) Uani 1 1 d . . .
H11A H 0.5371 0.1827 0.9595 0.107 Uiso 1 1 calc R . .
H11B H 0.6399 0.2827 0.9453 0.107 Uiso 1 1 calc R . .
H11C H 0.6251 0.1740 0.8797 0.107 Uiso 1 1 calc R . .
C21 C 0.48590(19) 0.24992(17) 0.83125(15) 0.0479(4) Uani 1 1 d . . .
C31 C 0.53031(18) 0.30118(18) 0.75404(16) 0.0479(5) Uani 1 1 d . . .
H31A H 0.6180 0.3136 0.7577 0.058 Uiso 1 1 calc R . .
C41 C 0.46403(17) 0.33700(15) 0.67184(14) 0.0406(4) Uani 1 1 d . . .
C51 C 0.5400(2) 0.3917(2) 0.60091(18) 0.0573(6) Uani 1 1 d . . .
H51A H 0.4842 0.4130 0.5465 0.086 Uiso 1 1 calc R . .
H51B H 0.5851 0.3440 0.5731 0.086 Uiso 1 1 calc R . .
H51C H 0.5999 0.4536 0.6373 0.086 Uiso 1 1 calc R . .
C12 C 0.3271(2) 0.17713(17) 0.92182(14) 0.0479(5) Uani 1 1 d . . .
C22 C 0.3215(2) 0.24071(18) 1.00722(16) 0.0586(6) Uani 1 1 d . . .
C32 C 0.2779(3) 0.1918(2) 1.08545(18) 0.0775(9) Uani 1 1 d . . .
H32A H 0.2735 0.2330 1.1440 0.093 Uiso 1 1 calc R . .
C42 C 0.2408(4) 0.0843(2) 1.0797(2) 0.0898(11) Uani 1 1 d . . .
H42A H 0.2107 0.0524 1.1339 0.108 Uiso 1 1 calc R . .
C52 C 0.2475(3) 0.0231(2) 0.99540(19) 0.0739(8) Uani 1 1 d . . .
H52A H 0.2228 -0.0508 0.9926 0.089 Uiso 1 1 calc R . .
C62 C 0.2896(2) 0.06773(18) 0.91478(16) 0.0567(6) Uani 1 1 d . . .
C72 C 0.3616(3) 0.35971(19) 1.01275(18) 0.0657(7) Uani 1 1 d . . .
H72A H 0.4315 0.3749 0.9750 0.079 Uiso 1 1 calc R . .
C82 C 0.4132(8) 0.4112(3) 1.1173(3) 0.220(4) Uani 1 1 d . . .
H82A H 0.4759 0.3760 1.1500 0.330 Uiso 1 1 calc R . .
H82B H 0.3454 0.4063 1.1551 0.330 Uiso 1 1 calc R . .
H82C H 0.4519 0.4848 1.1150 0.330 Uiso 1 1 calc R . .
C92 C 0.2599(3) 0.4080(2) 0.9609(3) 0.0887(10) Uani 1 1 d . . .
H92A H 0.2337 0.3775 0.8910 0.133 Uiso 1 1 calc R . .
H92B H 0.2916 0.4836 0.9633 0.133 Uiso 1 1 calc R . .
H92C H 0.1883 0.3942 0.9948 0.133 Uiso 1 1 calc R . .
C102 C 0.2921(3) -0.00044(19) 0.82098(18) 0.0636(6) Uani 1 1 d . . .
H10A H 0.3413 0.0443 0.7786 0.076 Uiso 1 1 calc R . .
C112 C 0.1611(4) -0.0419(3) 0.7609(2) 0.0910(10) Uani 1 1 d . . .
H11D H 0.1258 0.0167 0.7388 0.136 Uiso 1 1 calc R . .
H11E H 0.1088 -0.0812 0.8027 0.136 Uiso 1 1 calc R . .
H11F H 0.1642 -0.0879 0.7024 0.136 Uiso 1 1 calc R . .
C122 C 0.3564(4) -0.0902(3) 0.8457(3) 0.0976(12) Uani 1 1 d . . .
H12A H 0.3721 -0.1231 0.7840 0.146 Uiso 1 1 calc R . .
H12B H 0.3023 -0.1421 0.8766 0.146 Uiso 1 1 calc R . .
H12C H 0.4358 -0.0628 0.8922 0.146 Uiso 1 1 calc R . .
C13 C 0.27750(17) 0.36408(16) 0.56913(15) 0.0429(4) Uani 1 1 d . . .
C23 C 0.2512(2) 0.46309(18) 0.58113(19) 0.0529(5) Uani 1 1 d . . .
C33 C 0.1812(3) 0.4964(2) 0.4994(2) 0.0722(8) Uani 1 1 d . . .
H33A H 0.1624 0.5634 0.5055 0.087 Uiso 1 1 calc R . .
C43 C 0.1393(3) 0.4335(3) 0.4103(2) 0.0820(9) Uani 1 1 d . . .
H43A H 0.0919 0.4574 0.3555 0.098 Uiso 1 1 calc R . .
C53 C 0.1653(3) 0.3363(2) 0.3998(2) 0.0741(8) Uani 1 1 d . . .
H53A H 0.1353 0.2939 0.3377 0.089 Uiso 1 1 calc R . .
C63 C 0.2348(2) 0.29900(19) 0.47854(16) 0.0532(5) Uani 1 1 d . . .
C73 C 0.2976(2) 0.53400(19) 0.6789(2) 0.0614(6) Uani 1 1 d . . .
H73A H 0.3445 0.4958 0.7273 0.074 Uiso 1 1 calc R . .
C83 C 0.1902(4) 0.5586(4) 0.7241(4) 0.1087(13) Uani 1 1 d . . .
H83A H 0.1369 0.4935 0.7370 0.163 Uiso 1 1 calc R . .
H83B H 0.1409 0.5944 0.6773 0.163 Uiso 1 1 calc R . .
H83C H 0.2235 0.6038 0.7870 0.163 Uiso 1 1 calc R . .
C93 C 0.3889(3) 0.6339(2) 0.6638(3) 0.0858(9) Uani 1 1 d . . .
H93A H 0.4623 0.6158 0.6431 0.129 Uiso 1 1 calc R . .
H93B H 0.4151 0.6799 0.7267 0.129 Uiso 1 1 calc R . .
H93C H 0.3478 0.6699 0.6120 0.129 Uiso 1 1 calc R . .
C103 C 0.2603(3) 0.1905(2) 0.46647(17) 0.0611(6) Uani 1 1 d . . .
H10B H 0.3344 0.1889 0.5188 0.073 Uiso 1 1 calc R . .
C113 C 0.1513(4) 0.1074(2) 0.4846(3) 0.0904(10) Uani 1 1 d . . .
H11G H 0.1324 0.1247 0.5504 0.136 Uiso 1 1 calc R . .
H11H H 0.1734 0.0393 0.4824 0.136 Uiso 1 1 calc R . .
H11I H 0.0779 0.1049 0.4327 0.136 Uiso 1 1 calc R . .
C123 C 0.2920(4) 0.1633(3) 0.3647(2) 0.0858(9) Uani 1 1 d . . .
H12D H 0.3611 0.2178 0.3529 0.129 Uiso 1 1 calc R . .
H12E H 0.2187 0.1585 0.3120 0.129 Uiso 1 1 calc R . .
H12F H 0.3166 0.0961 0.3640 0.129 Uiso 1 1 calc R . .
O14 O 0.06078(14) 0.23123(16) 0.70766(13) 0.0639(4) Uani 1 1 d . . .
C14 C -0.0456(2) 0.18082(19) 0.74043(19) 0.0552(5) Uani 1 1 d . . .
H14A H -0.0351 0.1099 0.7568 0.066 Uiso 1 1 calc R . .
C24 C -0.1595(2) 0.16737(19) 0.6570(2) 0.0655(7) Uani 1 1 d . . .
C34 C -0.1468(3) 0.1943(2) 0.5620(2) 0.0745(8) Uani 1 1 d . . .
H34A H -0.0666 0.2244 0.5492 0.089 Uiso 1 1 calc R . .
C44 C -0.2503(4) 0.1777(3) 0.4860(3) 0.1082(15) Uani 1 1 d . . .
H44A H -0.2407 0.1958 0.4211 0.130 Uiso 1 1 calc R . .
C54 C -0.3668(4) 0.1352(4) 0.5039(5) 0.126(2) Uani 1 1 d . . .
H54A H -0.4374 0.1236 0.4511 0.152 Uiso 1 1 calc R . .
C64 C -0.3820(3) 0.1095(3) 0.5969(5) 0.1122(17) Uani 1 1 d . . .
H64A H -0.4633 0.0809 0.6084 0.135 Uiso 1 1 calc R . .
C74 C -0.2777(3) 0.1249(2) 0.6770(3) 0.0951(12) Uani 1 1 d . . .
H74A H -0.2925 0.1711 0.7318 0.114 Uiso 1 1 calc R . .
H74B H -0.2754 0.0565 0.7025 0.114 Uiso 1 1 calc R . .
C84 C -0.0600(2) 0.2412(2) 0.8348(2) 0.0633(6) Uani 1 1 d . . .
C94 C -0.0952(3) 0.3364(2) 0.8290(3) 0.0821(9) Uani 1 1 d . . .
H94A H -0.1126 0.3616 0.7656 0.098 Uiso 1 1 calc R . .
C104 C -0.1050(3) 0.3940(4) 0.9130(4) 0.1135(16) Uani 1 1 d . . .
H10C H -0.1272 0.4596 0.9084 0.136 Uiso 1 1 calc R . .
C114 C -0.0827(4) 0.3565(4) 1.0032(4) 0.1138(17) Uani 1 1 d . . .
H11J H -0.0915 0.3962 1.0611 0.137 Uiso 1 1 calc R . .
C124 C -0.0480(4) 0.2639(5) 1.0137(3) 0.1207(18) Uani 1 1 d . . .
H12G H -0.0331 0.2395 1.0777 0.145 Uiso 1 1 calc R . .
C134 C -0.0344(3) 0.2032(3) 0.9248(2) 0.0864(10) Uani 1 1 d . . .
H13A H -0.0085 0.1392 0.9293 0.104 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 O14 1.8076(16) . ?
Fe1 N11 1.9537(16) . ?
Fe1 N21 1.9775(15) . ?
N11 C21 1.341(3) . ?
N11 C12 1.438(2) . ?
N21 C41 1.332(2) . ?
N21 C13 1.439(2) . ?
C11 C21 1.514(3) . ?
C21 C31 1.394(3) . ?
C31 C41 1.400(3) . ?
C41 C51 1.513(3) . ?
C12 C62 1.405(3) . ?
C12 C22 1.407(3) . ?
C22 C32 1.388(3) . ?
C22 C72 1.530(3) . ?
C32 C42 1.382(4) . ?
C42 C52 1.383(4) . ?
C52 C62 1.387(3) . ?
C62 C102 1.522(3) . ?
C72 C82 1.500(4) . ?
C72 C92 1.511(5) . ?
C102 C112 1.517(4) . ?
C102 C122 1.535(4) . ?
C13 C23 1.401(3) . ?
C13 C63 1.405(3) . ?
C23 C33 1.399(3) . ?
C23 C73 1.521(4) . ?
C33 C43 1.375(5) . ?
C43 C53 1.375(5) . ?
C53 C63 1.394(3) . ?
C63 C103 1.519(4) . ?
C73 C83 1.521(4) . ?
C73 C93 1.535(4) . ?
C103 C113 1.522(4) . ?
C103 C123 1.529(4) . ?
O14 C14 1.392(3) . ?
C14 C84 1.519(3) . ?
C14 C24 1.525(4) . ?
C24 C34 1.388(4) . ?
C24 C74 1.400(4) . ?
C34 C44 1.381(4) . ?
C44 C54 1.373(7) . ?
C54 C64 1.363(7) . ?
C64 C74 1.423(6) . ?
C84 C134 1.363(4) . ?
C84 C94 1.395(4) . ?
C94 C104 1.365(5) . ?
C104 C114 1.360(7) . ?
C114 C124 1.364(7) . ?
C124 C134 1.456(6) . ?
