#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/10/4061035.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_4061035
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049415+
_journal_year                    2004
_chemical_formula_moiety         'C37 H51 Fe N3'
_chemical_formula_sum            'C37 H51 Fe N3'
_chemical_formula_weight         593.66
_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                102.007(2)
_cell_angle_beta                 94.507(2)
_cell_angle_gamma                109.212(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3051(11)
_cell_length_b                   10.7974(13)
_cell_length_c                   20.630(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1890.0(4)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.043
_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               4061035
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
Fe2 Fe 0.48184(3) 0.83751(3) 0.215836(14) 0.03253(10) Uani 1 1 d . . .
N14 N 0.6747(2) 0.89796(19) 0.18864(9) 0.0404(4) Uani 1 1 d . . .
N21 N 0.26870(18) 0.75293(15) 0.16718(8) 0.0288(3) Uani 1 1 d . . .
N11 N 0.41439(19) 0.82914(17) 0.30368(8) 0.0337(4) Uani 1 1 d . . .
C102 C 0.5657(3) 0.6502(2) 0.33996(12) 0.0488(6) Uani 1 1 d . . .
H102 H 0.4671 0.6273 0.3091 0.059 Uiso 1 1 calc R . .
C41 C 0.1411(2) 0.71469(19) 0.19410(10) 0.0307(4) Uani 1 1 d . . .
C63 C 0.2664(2) 0.6100(2) 0.05755(10) 0.0349(4) Uani 1 1 d . . .
C13 C 0.2622(2) 0.73239(19) 0.09583(9) 0.0303(4) Uani 1 1 d . . .
C23 C 0.2665(2) 0.8400(2) 0.06670(10) 0.0355(4) Uani 1 1 d . . .
C24 C 0.8199(3) 0.9488(2) 0.23432(12) 0.0459(5) Uani 1 1 d . . .
H24A H 0.8733 0.8833 0.2236 0.055 Uiso 1 1 calc R . .
H24B H 0.7967 0.9514 0.2805 0.055 Uiso 1 1 calc R . .
C21 C 0.2696(2) 0.7830(2) 0.31482(10) 0.0363(4) Uani 1 1 d . . .
C31 C 0.1421(2) 0.7299(2) 0.26324(10) 0.0360(4) Uani 1 1 d . . .
H31 H 0.0439 0.7005 0.2770 0.043 Uiso 1 1 calc R . .
C103 C 0.2601(3) 0.4936(2) 0.08901(11) 0.0413(5) Uani 1 1 d . . .
H103 H 0.2159 0.5086 0.1314 0.050 Uiso 1 1 calc R . .
C22 C 0.5925(3) 1.0224(2) 0.39004(11) 0.0396(5) Uani 1 1 d . . .
C51 C -0.0127(2) 0.6509(2) 0.14858(11) 0.0403(5) Uani 1 1 d . . .
H51A H -0.0239 0.7119 0.1210 0.060 Uiso 1 1 calc R . .
H51B H -0.0956 0.6347 0.1758 0.060 Uiso 1 1 calc R . .
H51C H -0.0184 0.5647 0.1194 0.060 Uiso 1 1 calc R . .
C12 C 0.5417(2) 0.8840(2) 0.35801(10) 0.0343(4) Uani 1 1 d . . .
C73 C 0.2559(3) 0.9702(2) 0.10726(11) 0.0410(5) Uani 1 1 d . . .
H73 H 0.2341 0.9571 0.1526 0.049 Uiso 1 1 calc R . .
C62 C 0.6223(3) 0.8016(2) 0.37304(11) 0.0399(5) Uani 1 1 d . . .
C53 C 0.2795(3) 0.5993(2) -0.00983(11) 0.0422(5) Uani 1 1 d . . .
H53 H 0.2828 0.5175 -0.0365 0.051 Uiso 1 1 calc R . .
C33 C 0.2798(3) 0.8232(2) -0.00101(11) 0.0451(5) Uani 1 1 d . . .
H33 H 0.2835 0.8949 -0.0216 0.054 Uiso 1 1 calc R . .
C43 C 0.2877(3) 0.7051(3) -0.03890(11) 0.0467(5) Uani 1 1 d . . .
H43 H 0.2988 0.6965 -0.0848 0.056 Uiso 1 1 calc R . .
C14 C 0.6953(3) 0.8711(3) 0.11872(12) 0.0508(6) Uani 1 1 d . . .
H14A H 0.7600 0.9550 0.1089 0.076 Uiso 1 1 calc R . .
H14B H 0.5946 0.8364 0.0899 0.076 Uiso 1 1 calc R . .
H14C H 0.7453 0.8036 0.1101 0.076 Uiso 1 1 calc R . .
C34 C 0.9305(3) 1.0885(2) 0.23360(11) 0.0442(5) Uani 1 1 d . . .
C82 C 0.4893(4) 1.2075(3) 0.43559(15) 0.0699(8) Uani 1 1 d . . .
H82A H 0.4461 1.1550 0.4674 0.105 Uiso 1 1 calc R . .
H82B H 0.4199 1.2527 0.4227 0.105 Uiso 1 1 calc R . .
H82C H 0.5903 1.2757 0.4567 0.105 Uiso 1 1 calc R . .
C32 C 0.7267(3) 1.0772(2) 0.43695(12) 0.0490(6) Uani 1 1 d . . .
H32 H 0.7629 1.1707 0.4592 0.059 Uiso 1 1 calc R . .
C92 C 0.5894(5) 1.1927(3) 0.32537(16) 0.0770(9) Uani 1 1 d . . .
H92A H 0.6943 1.2509 0.3473 0.115 Uiso 1 1 calc R . .
H92B H 0.5323 1.2488 0.3136 0.115 Uiso 1 1 calc R . .
H92C H 0.5941 1.1298 0.2845 0.115 Uiso 1 1 calc R . .
C112 C 0.5310(5) 0.5663(3) 0.39121(18) 0.0817(10) Uani 1 1 d . . .
H11A H 0.6267 0.5829 0.4207 0.123 Uiso 1 1 calc R . .
H11B H 0.4857 0.4701 0.3680 0.123 Uiso 1 1 calc R . .
H11C H 0.4581 0.5918 0.4180 0.123 Uiso 1 1 calc R . .
C72 C 0.5078(3) 1.1127(2) 0.37311(12) 0.0486(6) Uani 1 1 d . . .
H72 H 0.4022 1.0529 0.3491 0.058 Uiso 1 1 calc R . .
C54 C 1.1882(4) 1.2538(4) 0.25798(18) 0.0865(11) Uani 1 1 d . . .
H54 H 1.2949 1.2773 0.2733 0.104 Uiso 1 1 calc R . .
C42 C 0.8082(3) 0.9979(3) 0.45173(13) 0.0575(7) Uani 1 1 d . . .
H42 H 0.9001 1.0370 0.4837 0.069 Uiso 1 1 calc R . .
C11 C 0.2382(3) 0.7871(3) 0.38576(11) 0.0558(6) Uani 1 1 d . . .
H11D H 0.2770 0.7244 0.4033 0.084 Uiso 1 1 calc R . .
H11E H 0.1269 0.7604 0.3861 0.084 Uiso 1 1 calc R . .
H11F H 0.2903 0.8792 0.4140 0.084 Uiso 1 1 calc R . .
C52 C 0.7565(3) 0.8625(3) 0.42032(13) 0.0512(6) Uani 1 1 d . . .
H52 H 0.8136 0.8089 0.4310 0.061 Uiso 1 1 calc R . .
C122 C 0.6800(5) 0.6145(3) 0.29754(19) 0.0834(10) Uani 1 1 d . . .
H12A H 0.7009 0.6704 0.2651 0.125 Uiso 1 1 calc R . .
H12B H 0.6363 0.5186 0.2735 0.125 Uiso 1 1 calc R . .
H12C H 0.7763 0.6314 0.3267 0.125 Uiso 1 1 calc R . .
C84 C 0.8809(3) 1.1835(3) 0.21356(15) 0.0607(7) Uani 1 1 d . . .
H84 H 0.7750 1.1604 0.1967 0.073 Uiso 1 1 calc R . .
C93 C 0.1238(3) 1.0028(3) 0.07482(15) 0.0589(7) Uani 1 1 d . . .
H93A H 0.1474 1.0253 0.0323 0.088 Uiso 1 1 calc R . .
H93B H 0.1110 1.0802 0.1050 0.088 Uiso 1 1 calc R . .
H93C H 0.0283 0.9240 0.0663 0.088 Uiso 1 1 calc R . .
C83 C 0.4072(3) 1.0877(3) 0.11713(17) 0.0677(8) Uani 1 1 d . . .
H83A H 0.4907 1.0648 0.1376 0.102 Uiso 1 1 calc R . .
H83B H 0.4000 1.1685 0.1466 0.102 Uiso 1 1 calc R . .
H83C H 0.4287 1.1056 0.0736 0.102 Uiso 1 1 calc R . .
C44 C 1.0866(3) 1.1242(3) 0.25542(14) 0.0637(7) Uani 1 1 d . . .
H44 H 1.1246 1.0602 0.2687 0.076 Uiso 1 1 calc R . .
C123 C 0.1544(4) 0.3568(3) 0.04397(16) 0.0684(8) Uani 1 1 d . . .
H12D H 0.0544 0.3625 0.0294 0.103 Uiso 1 1 calc R . .
H12E H 0.1395 0.2870 0.0691 0.103 Uiso 1 1 calc R . .
H12F H 0.2015 0.3333 0.0046 0.103 Uiso 1 1 calc R . .
C113 C 0.4213(4) 0.4929(3) 0.10823(19) 0.0774(9) Uani 1 1 d . . .
H11G H 0.4635 0.4682 0.0675 0.116 Uiso 1 1 calc R . .
H11H H 0.4159 0.4268 0.1350 0.116 Uiso 1 1 calc R . .
H11I H 0.4881 0.5831 0.1346 0.116 Uiso 1 1 calc R . .
C64 C 1.1371(4) 1.3470(4) 0.23887(17) 0.0855(11) Uani 1 1 d . . .
H64 H 1.2074 1.4347 0.2403 0.103 Uiso 1 1 calc R . .
C74 C 0.9840(4) 1.3133(3) 0.21768(17) 0.0781(10) Uani 1 1 d . . .
H74 H 0.9469 1.3787 0.2055 0.094 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
Fe2 N14 1.8715(18) . ?
Fe2 N21 1.9719(16) . ?
Fe2 N11 1.9737(17) . ?
N14 C14 1.452(3) . ?
N14 C24 1.452(3) . ?
N21 C41 1.329(2) . ?
N21 C13 1.436(2) . ?
N11 C21 1.331(3) . ?
N11 C12 1.436(2) . ?
C102 C112 1.518(4) . ?
C102 C122 1.524(4) . ?
C102 C62 1.525(3) . ?
C41 C31 1.400(3) . ?
C41 C51 1.508(3) . ?
C63 C53 1.389(3) . ?
C63 C13 1.406(3) . ?
C63 C103 1.517(3) . ?
C13 C23 1.406(3) . ?
C23 C33 1.391(3) . ?
C23 C73 1.517(3) . ?
C24 C34 1.525(3) . ?
C21 C31 1.403(3) . ?
C21 C11 1.509(3) . ?
C103 C113 1.524(4) . ?
C103 C123 1.530(3) . ?
C22 C32 1.390(3) . ?
C22 C12 1.403(3) . ?
C22 C72 1.516(3) . ?
C12 C62 1.403(3) . ?
C73 C83 1.519(3) . ?
C73 C93 1.529(3) . ?
C62 C52 1.395(3) . ?
C53 C43 1.380(3) . ?
C33 C43 1.378(3) . ?
C34 C84 1.376(4) . ?
C34 C44 1.384(3) . ?
C82 C72 1.530(4) . ?
C32 C42 1.378(3) . ?
C92 C72 1.528(4) . ?
C54 C64 1.358(5) . ?
C54 C44 1.395(5) . ?
C42 C52 1.372(4) . ?
C84 C74 1.394(4) . ?
C64 C74 1.359(5) . ?
