#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:15:42 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178499 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061030.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_4061030
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049415+
_journal_year                    2004
_chemical_formula_sum            'C39 H62 Fe N2'
_chemical_formula_weight         614.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7846(4)
_cell_length_b                   17.6801(8)
_cell_length_c                   21.5292(9)
_cell_measurement_temperature    193(2)
_cell_volume                     3705.2(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.102
_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/n'
_cod_database_code               4061030
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.09472(3) 0.245468(16) 0.358932(14) 0.03218(11) Uani 1 1 d . . .
N11 N 0.09499(17) 0.13459(9) 0.34316(8) 0.0287(3) Uani 1 1 d . . .
N21 N 0.21836(17) 0.23854(9) 0.43796(8) 0.0262(3) Uani 1 1 d . . .
C11 C 0.1657(2) -0.00455(12) 0.36684(10) 0.0375(5) Uani 1 1 d . . .
C21 C 0.1656(2) 0.08314(11) 0.37857(9) 0.0285(4) Uani 1 1 d . . .
C31 C 0.2506(2) 0.10475(11) 0.43228(10) 0.0319(4) Uani 1 1 d . . .
H31A H 0.2992 0.0639 0.4529 0.038 Uiso 1 1 calc R . .
C41 C 0.27765(19) 0.17538(11) 0.46147(9) 0.0268(4) Uani 1 1 d . . .
C51 C 0.3831(2) 0.17052(12) 0.52068(9) 0.0312(4) Uani 1 1 d . . .
C61 C 0.3119(3) -0.02817(15) 0.35377(14) 0.0528(7) Uani 1 1 d . . .
H61A H 0.3137 -0.0826 0.3454 0.079 Uiso 1 1 calc R . .
H61B H 0.3768 -0.0164 0.3902 0.079 Uiso 1 1 calc R . .
H61C H 0.3382 -0.0004 0.3174 0.079 Uiso 1 1 calc R . .
C71 C 0.1280(3) -0.04524(13) 0.42646(12) 0.0489(6) Uani 1 1 d . . .
H71A H 0.0363 -0.0292 0.4357 0.073 Uiso 1 1 calc R . .
H71B H 0.1954 -0.0322 0.4616 0.073 Uiso 1 1 calc R . .
H71C H 0.1285 -0.1001 0.4198 0.073 Uiso 1 1 calc R . .
C81 C 0.0655(3) -0.03495(13) 0.31310(12) 0.0483(6) Uani 1 1 d . . .
H81A H -0.0281 -0.0187 0.3190 0.072 Uiso 1 1 calc R . .
H81B H 0.0696 -0.0903 0.3127 0.072 Uiso 1 1 calc R . .
H81C H 0.0910 -0.0152 0.2734 0.072 Uiso 1 1 calc R . .
C91 C 0.5208(2) 0.14230(16) 0.50021(12) 0.0452(6) Uani 1 1 d . . .
H91A H 0.5887 0.1384 0.5368 0.068 Uiso 1 1 calc R . .
H91B H 0.5537 0.1781 0.4703 0.068 Uiso 1 1 calc R . .
H91C H 0.5076 0.0925 0.4805 0.068 Uiso 1 1 calc R . .
C101 C 0.3312(3) 0.11349(15) 0.56728(11) 0.0459(6) Uani 1 1 d . . .
H10A H 0.3971 0.1108 0.6047 0.069 Uiso 1 1 calc R . .
H10B H 0.3219 0.0634 0.5477 0.069 Uiso 1 1 calc R . .
H10C H 0.2418 0.1300 0.5790 0.069 Uiso 1 1 calc R . .
C111 C 0.4144(3) 0.24414(13) 0.55718(12) 0.0441(6) Uani 1 1 d . . .
H11A H 0.4801 0.2338 0.5937 0.066 Uiso 1 1 calc R . .
H11B H 0.3293 0.2644 0.5710 0.066 Uiso 1 1 calc R . .
H11C H 0.4539 0.2812 0.5302 0.066 Uiso 1 1 calc R . .
C12 C 0.0181(2) 0.12136(11) 0.28346(9) 0.0293(4) Uani 1 1 d . . .
C22 C 0.0889(2) 0.11776(12) 0.22974(10) 0.0356(4) Uani 1 1 d . . .
C32 C 0.0124(3) 0.10654(15) 0.17218(11) 0.0451(6) Uani 1 1 d . . .
H32A H 0.0585 0.1030 0.1355 0.054 Uiso 1 1 calc R . .
C42 C -0.1287(3) 0.10046(15) 0.16750(11) 0.0482(6) Uani 1 1 d . . .
H42A H -0.1788 0.0900 0.1283 0.058 Uiso 1 1 calc R . .
C52 C -0.1968(2) 0.10969(14) 0.22023(11) 0.0432(5) Uani 1 1 d . . .
H52A H -0.2944 0.1076 0.2163 0.052 Uiso 1 1 calc R . .
C62 C -0.1266(2) 0.12200(12) 0.27872(10) 0.0334(4) Uani 1 1 d . . .
C72 C 0.2434(2) 0.13100(15) 0.23290(11) 0.0439(5) Uani 1 1 d . . .
H72A H 0.2828 0.1232 0.2771 0.053 Uiso 1 1 calc R . .
C82 C 0.3173(3) 0.07681(18) 0.19170(15) 0.0606(7) Uani 1 1 d . . .
H82A H 0.4166 0.0854 0.1986 0.091 Uiso 1 1 calc R . .
H82B H 0.2855 0.0860 0.1477 0.091 Uiso 1 1 calc R . .
H82C H 0.2969 0.0244 0.2025 0.091 Uiso 1 1 calc R . .
C92 C 0.2712(3) 0.21279(18) 0.21529(15) 0.0615(8) Uani 1 1 d . . .
H92A H 0.2287 0.2470 0.2435 0.092 Uiso 1 1 calc R . .
H92B H 0.2323 0.2222 0.1722 0.092 Uiso 1 1 calc R . .
H92C H 0.3706 0.2217 0.2188 0.092 Uiso 1 1 calc R . .
C102 C -0.2036(2) 0.13871(15) 0.33507(12) 0.0435(5) Uani 1 1 d . . .
H10D H -0.1473 0.1769 0.3606 0.052 Uiso 1 1 calc R . .
C112 C -0.2163(4) 0.0716(2) 0.37679(16) 0.0735(10) Uani 1 1 d . . .
H11D H -0.2610 0.0871 0.4135 0.110 Uiso 1 1 calc R . .
H11E H -0.1246 0.0516 0.3902 0.110 Uiso 1 1 calc R . .
H11F H -0.2715 0.0324 0.3539 0.110 Uiso 1 1 calc R . .
C122 C -0.3437(3) 0.1756(2) 0.31754(18) 0.0702(9) Uani 1 1 d . . .
H12A H -0.3775 0.1974 0.3549 0.105 Uiso 1 1 calc R . .
H12B H -0.4088 0.1373 0.2997 0.105 Uiso 1 1 calc R . .
H12C H -0.3346 0.2156 0.2867 0.105 Uiso 1 1 calc R . .
C13 C 0.22175(19) 0.31248(11) 0.46525(9) 0.0270(4) Uani 1 1 d . . .
C23 C 0.3117(2) 0.36798(12) 0.44529(10) 0.0318(4) Uani 1 1 d . . .
C33 C 0.2965(2) 0.44203(12) 0.46473(11) 0.0384(5) Uani 1 1 d . . .
H33A H 0.3557 0.4800 0.4515 0.046 Uiso 1 1 calc R . .
C43 C 0.1966(2) 0.46172(12) 0.50303(11) 0.0395(5) Uani 1 1 d . . .
H43A H 0.1865 0.5129 0.5151 0.047 Uiso 1 1 calc R . .
C53 C 0.1120(2) 0.40691(13) 0.52356(10) 0.0359(5) Uani 1 1 d . . .
H53A H 0.0452 0.4207 0.5506 0.043 Uiso 1 1 calc R . .
C63 C 0.1223(2) 0.33152(11) 0.50551(9) 0.0300(4) Uani 1 1 d . . .
C73 C 0.4246(2) 0.34687(13) 0.40477(11) 0.0391(5) Uani 1 1 d . . .
H73A H 0.4323 0.2905 0.4044 0.047 Uiso 1 1 calc R . .
C83 C 0.3929(3) 0.3736(2) 0.33751(13) 0.0618(8) Uani 1 1 d . . .
H83A H 0.3038 0.3533 0.3203 0.093 Uiso 1 1 calc R . .
H83B H 0.4647 0.3557 0.3125 0.093 Uiso 1 1 calc R . .
H83C H 0.3898 0.4290 0.3365 0.093 Uiso 1 1 calc R . .
C93 C 0.5642(3) 0.3792(2) 0.43089(16) 0.0660(9) Uani 1 1 d . . .
H93A H 0.5831 0.3652 0.4750 0.099 Uiso 1 1 calc R . .
H93B H 0.5624 0.4345 0.4271 0.099 Uiso 1 1 calc R . .
H93C H 0.6363 0.3587 0.4073 0.099 Uiso 1 1 calc R . .
C103 C 0.0274(2) 0.27174(13) 0.52918(11) 0.0378(5) Uani 1 1 d . . .
H10E H 0.0601 0.2211 0.5162 0.045 Uiso 1 1 calc R . .
C113 C -0.1196(3) 0.2822(2) 0.49905(18) 0.0697(9) Uani 1 1 d . . .
H11G H -0.1790 0.2437 0.5151 0.105 Uiso 1 1 calc R . .
H11H H -0.1215 0.2768 0.4537 0.105 Uiso 1 1 calc R . .
H11I H -0.1526 0.3326 0.5090 0.105 Uiso 1 1 calc R . .
C123 C 0.0317(3) 0.27185(19) 0.60013(13) 0.0588(7) Uani 1 1 d . . .
H12D H -0.0258 0.2307 0.6134 0.088 Uiso 1 1 calc R . .
H12E H -0.0030 0.3203 0.6141 0.088 Uiso 1 1 calc R . .
H12F H 0.1266 0.2646 0.6185 0.088 Uiso 1 1 calc R . .
C14 C -0.0048(3) 0.31838(18) 0.29519(15) 0.0614(8) Uani 1 1 d . . .
H14A H 0.0645 0.3549 0.2831 0.074 Uiso 1 1 calc R . .
H14B H -0.0349 0.2884 0.2574 0.074 Uiso 1 1 calc R . .
C24 C -0.1257(3) 0.36314(16) 0.31088(13) 0.0494(6) Uani 1 1 d . . .
H24A H -0.1862 0.3289 0.3329 0.059 Uiso 1 1 calc R . .
C34 C -0.0758(4) 0.4287(2) 0.35708(17) 0.0761(10) Uani 1 1 d . . .
H34A H -0.1557 0.4561 0.3696 0.114 Uiso 1 1 calc R . .
H34B H -0.0172 0.4635 0.3363 0.114 Uiso 1 1 calc R . .
H34C H -0.0235 0.4072 0.3942 0.114 Uiso 1 1 calc R . .
C44 C -0.2108(5) 0.3983(3) 0.2577(2) 0.1091(16) Uani 1 1 d . . .
H44A H -0.2205 0.3630 0.2225 0.164 Uiso 1 1 calc R . .
H44B H -0.1663 0.4448 0.2452 0.164 Uiso 1 1 calc R . .
H44C H -0.3018 0.4104 0.2703 0.164 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 N21 1.9890(17) . ?
Fe1 N11 1.9896(17) . ?
Fe1 C14 2.055(3) . ?
N11 C21 1.334(2) . ?
N11 C12 1.441(2) . ?
N21 C41 1.334(2) . ?
N21 C13 1.432(2) . ?
C11 C81 1.536(3) . ?
C11 C61 1.544(3) . ?
C11 C71 1.548(3) . ?
C11 C21 1.571(3) . ?
C21 C31 1.407(3) . ?
C31 C41 1.411(3) . ?
C41 C51 1.559(3) . ?
C51 C111 1.535(3) . ?
C51 C91 1.543(3) . ?
C51 C101 1.544(3) . ?
C12 C62 1.409(3) . ?
C12 C22 1.409(3) . ?
C22 C32 1.395(3) . ?
C22 C72 1.524(3) . ?
C32 C42 1.379(4) . ?
C42 C52 1.383(4) . ?
C52 C62 1.389(3) . ?
C62 C102 1.521(3) . ?
C72 C92 1.526(4) . ?
C72 C82 1.535(4) . ?
C102 C112 1.500(4) . ?
C102 C122 1.530(4) . ?
C13 C63 1.408(3) . ?
C13 C23 1.414(3) . ?
C23 C33 1.387(3) . ?
C23 C73 1.522(3) . ?
C33 C43 1.386(3) . ?
C43 C53 1.376(3) . ?
C53 C63 1.395(3) . ?
C63 C103 1.528(3) . ?
C73 C83 1.525(4) . ?
C73 C93 1.534(4) . ?
C103 C123 1.524(4) . ?
C103 C113 1.528(4) . ?
C14 C24 1.491(4) . ?
C24 C44 1.482(4) . ?
C24 C34 1.572(5) . ?
