#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/12/4101222.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_4101222
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057165y
_journal_year                    2006
_chemical_formula_moiety         'C42 H54 Fe N4'
_chemical_formula_sum            'C42 H54 Fe N4'
_chemical_formula_weight         670.74
_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                96.056(4)
_cell_angle_beta                 93.086(4)
_cell_angle_gamma                103.537(3)
_cell_formula_units_Z            2
_cell_length_a                   10.5181(8)
_cell_length_b                   12.1422(11)
_cell_length_c                   15.0667(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1854.2(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.201
_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               4101222
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 0.22464(2) 0.62410(2) 0.183459(16) 0.02000(8) Uani 1 1 d . . .
N1 N 0.19660(13) 0.45725(12) 0.19664(9) 0.0214(3) Uani 1 1 d . . .
N2 N 0.19010(13) 0.55800(11) 0.06401(9) 0.0200(3) Uani 1 1 d . . .
N3 N 0.28852(13) 0.75852(11) 0.12000(9) 0.0211(3) Uani 1 1 d . . .
N4 N 0.18386(15) 0.67863(12) 0.28485(10) 0.0285(4) Uani 1 1 d . . .
C1 C 0.1141(2) 0.25912(15) 0.11870(14) 0.0335(5) Uani 1 1 d . . .
H1A H 0.1649 0.2354 0.1664 0.050 Uiso 1 1 calc R . .
H1B H 0.1328 0.2252 0.0604 0.050 Uiso 1 1 calc R . .
H1C H 0.0202 0.2334 0.1264 0.050 Uiso 1 1 calc R . .
C2 C 0.15099(16) 0.38648(14) 0.12314(12) 0.0232(4) Uani 1 1 d . . .
C3 C 0.14653(16) 0.44178(14) 0.04376(12) 0.0216(4) Uani 1 1 d . . .
C4 C 0.11202(17) 0.39315(16) -0.04425(12) 0.0259(4) Uani 1 1 d . . .
H4 H 0.0783(18) 0.3101(17) -0.0565(12) 0.028(5) Uiso 1 1 d . . .
C5 C 0.12577(18) 0.46230(17) -0.11254(13) 0.0285(4) Uani 1 1 d . . .
H5 H 0.1027(18) 0.4309(16) -0.1711(13) 0.026(5) Uiso 1 1 d . . .
C6 C 0.17664(17) 0.57870(16) -0.09225(12) 0.0255(4) Uani 1 1 d . . .
H6 H 0.1876(17) 0.6279(15) -0.1385(12) 0.021(5) Uiso 1 1 d . . .
C7 C 0.20884(16) 0.62605(14) -0.00374(11) 0.0216(4) Uani 1 1 d . . .
C8 C 0.26733(16) 0.74182(15) 0.03096(12) 0.0227(4) Uani 1 1 d . . .
C9 C 0.3066(2) 0.83100(18) -0.03018(15) 0.0334(5) Uani 1 1 d . . .
H9C H 0.235(2) 0.837(2) -0.0669(16) 0.054(7) Uiso 1 1 d . . .
H9B H 0.345(2) 0.908(2) 0.0011(16) 0.052(7) Uiso 1 1 d . . .
H9A H 0.371(2) 0.813(2) -0.0659(17) 0.059(8) Uiso 1 1 d . . .
C10 C 0.19210(18) 0.75018(15) 0.36084(12) 0.0252(4) Uani 1 1 d . . .
C11 C 0.31391(18) 0.79488(17) 0.41315(13) 0.0306(4) Uani 1 1 d . . .
C12 C 0.3214(2) 0.87519(17) 0.48614(13) 0.0333(5) Uani 1 1 d . . .
H12 H 0.398(2) 0.9014(19) 0.5197(15) 0.044(6) Uiso 1 1 d . . .
C13 C 0.2140(2) 0.91449(16) 0.51289(12) 0.0309(4) Uani 1 1 d . . .
C14 C 0.0936(2) 0.86541(16) 0.46531(12) 0.0279(4) Uani 1 1 d . . .
H14 H 0.0200(18) 0.8900(16) 0.4838(12) 0.025(5) Uiso 1 1 d . . .
C15 C 0.07922(18) 0.78495(15) 0.39111(12) 0.0263(4) Uani 1 1 d . . .
C16 C 0.4311(2) 0.7531(3) 0.38646(19) 0.0481(6) Uani 1 1 d . . .
H16C H 0.501(3) 0.785(2) 0.4305(17) 0.056(7) Uiso 1 1 d . . .
H16B H 0.455(3) 0.774(2) 0.3277(19) 0.067(8) Uiso 1 1 d . . .
H16A H 0.412(2) 0.670(2) 0.3843(17) 0.061(8) Uiso 1 1 d . . .
C17 C 0.2274(3) 1.0077(2) 0.58896(17) 0.0468(6) Uani 1 1 d . . .
H17C H 0.240(3) 1.082(2) 0.5665(17) 0.068(8) Uiso 1 1 d . . .
H17B H 0.298(3) 1.012(2) 0.6286(19) 0.066(8) Uiso 1 1 d . . .
H17A H 0.151(3) 0.997(3) 0.623(2) 0.089(10) Uiso 1 1 d . . .
C18 C -0.0519(2) 0.73822(19) 0.33990(16) 0.0343(5) Uani 1 1 d . . .
H18B H -0.052(2) 0.757(2) 0.2779(18) 0.061(7) Uiso 1 1 d . . .
H18A H -0.120(3) 0.766(2) 0.3689(17) 0.062(8) Uiso 1 1 d . . .
H18C H -0.076(2) 0.661(2) 0.3333(17) 0.061(8) Uiso 1 1 d . . .
C19 C 0.22220(17) 0.41061(14) 0.27795(12) 0.0255(4) Uani 1 1 d . . .
C20 C 0.35403(18) 0.41148(16) 0.30247(13) 0.0311(4) Uani 1 1 d . . .
C21 C 0.3792(2) 0.3630(2) 0.37859(16) 0.0437(6) Uani 1 1 d . . .
H21 H 0.466(2) 0.3594(19) 0.3966(15) 0.049(6) Uiso 1 1 d . . .
C22 C 0.2796(2) 0.3163(2) 0.42962(17) 0.0494(6) Uani 1 1 d . . .
H22 H 0.300(2) 0.2833(19) 0.4826(16) 0.051(7) Uiso 1 1 d . . .
C23 C 0.1526(2) 0.31949(19) 0.40592(15) 0.0409(5) Uani 1 1 d . . .
H23 H 0.086(2) 0.2908(18) 0.4443(14) 0.037(6) Uiso 1 1 d . . .
C24 C 0.12117(18) 0.36666(16) 0.33014(13) 0.0301(4) Uani 1 1 d . . .
C25 C 0.46376(19) 0.46402(18) 0.24685(15) 0.0358(5) Uani 1 1 d . . .
H25 H 0.444(2) 0.5307(19) 0.2262(14) 0.039(6) Uiso 1 1 d . . .
C26 C 0.4740(2) 0.3850(2) 0.16330(18) 0.0549(6) Uani 1 1 d . . .
H26A H 0.4928 0.3147 0.1809 0.082 Uiso 1 1 calc R . .
H26B H 0.5450 0.4232 0.1294 0.082 Uiso 1 1 calc R . .
H26C H 0.3910 0.3665 0.1258 0.082 Uiso 1 1 calc R . .
C27 C 0.5970(2) 0.5025(3) 0.3006(2) 0.0533(7) Uani 1 1 d . . .
H27C H 0.658(2) 0.542(2) 0.2640(17) 0.057(7) Uiso 1 1 d . . .
H27B H 0.593(2) 0.547(2) 0.3564(18) 0.053(8) Uiso 1 1 d . . .
H27A H 0.626(3) 0.431(3) 0.3183(19) 0.079(9) Uiso 1 1 d . . .
C28 C -0.01900(18) 0.37403(18) 0.30961(14) 0.0356(5) Uani 1 1 d . . .
H28 H -0.0258(19) 0.4119(16) 0.2535(14) 0.033(5) Uiso 1 1 d . . .
C29 C -0.0606(3) 0.4472(3) 0.3857(2) 0.0535(6) Uani 1 1 d . . .
H29C H 0.001(3) 0.517(2) 0.3988(18) 0.069(8) Uiso 1 1 d . . .
H29B H -0.073(3) 0.405(2) 0.4396(19) 0.073(9) Uiso 1 1 d . . .
H29A H -0.146(3) 0.463(2) 0.3699(17) 0.064(8) Uiso 1 1 d . . .
C30 C -0.1156(2) 0.2567(2) 0.29410(19) 0.0488(6) Uani 1 1 d . . .
H30C H -0.207(3) 0.268(2) 0.2760(16) 0.058(7) Uiso 1 1 d . . .
H30B H -0.095(3) 0.204(2) 0.247(2) 0.076(9) Uiso 1 1 d . . .
H30A H -0.121(2) 0.2213(19) 0.3462(16) 0.041(6) Uiso 1 1 d . . .
C31 C 0.36371(17) 0.86928(14) 0.16102(11) 0.0226(4) Uani 1 1 d . . .
C32 C 0.50089(18) 0.89106(15) 0.16316(12) 0.0262(4) Uani 1 1 d . . .
C33 C 0.5736(2) 0.99741(16) 0.20292(13) 0.0329(5) Uani 1 1 d . . .
H33 H 0.6685(19) 1.0128(16) 0.2048(12) 0.028(5) Uiso 1 1 d . . .
C34 C 0.5135(2) 1.07814(17) 0.23993(15) 0.0376(5) Uani 1 1 d . . .
H34 H 0.566(2) 1.1490(19) 0.2706(14) 0.043(6) Uiso 1 1 d . . .
C35 C 0.3784(2) 1.05509(16) 0.23760(14) 0.0350(5) Uani 1 1 d . . .
H35 H 0.3431(19) 1.1124(18) 0.2654(14) 0.035(6) Uiso 1 1 d . . .
C36 C 0.29994(18) 0.95072(15) 0.19804(12) 0.0265(4) Uani 1 1 d . . .
C37 C 0.57227(19) 0.80392(17) 0.12427(15) 0.0342(5) Uani 1 1 d . . .
H37 H 0.510(2) 0.7387(19) 0.1030(14) 0.042(6) Uiso 1 1 d . . .
C38 C 0.6490(3) 0.8446(2) 0.04528(16) 0.0552(6) Uani 1 1 d . . .
H38A H 0.7189 0.9126 0.0665 0.083 Uiso 1 1 calc R . .
H38B H 0.5894 0.8631 0.0000 0.083 Uiso 1 1 calc R . .
H38C H 0.6876 0.7839 0.0189 0.083 Uiso 1 1 calc R . .
C39 C 0.6660(3) 0.7762(3) 0.19377(18) 0.0493(6) Uani 1 1 d . . .
H39A H 0.619(3) 0.744(2) 0.2438(18) 0.070(8) Uiso 1 1 d . . .
H39B H 0.738(3) 0.847(2) 0.2181(18) 0.071(8) Uiso 1 1 d . . .
H39C H 0.706(2) 0.716(2) 0.1699(15) 0.043(6) Uiso 1 1 d . . .
C40 C 0.15106(19) 0.92759(16) 0.19443(14) 0.0309(4) Uani 1 1 d . . .
H40 H 0.1209(18) 0.8515(17) 0.2053(12) 0.030(5) Uiso 1 1 d . . .
C41 C 0.0912(2) 0.9401(2) 0.10266(16) 0.0395(5) Uani 1 1 d . . .
H41C H 0.109(2) 0.8843(19) 0.0545(15) 0.042(6) Uiso 1 1 d . . .
H41B H -0.006(2) 0.931(2) 0.1033(15) 0.055(7) Uiso 1 1 d . . .
H41A H 0.126(2) 1.0169(19) 0.0874(14) 0.038(6) Uiso 1 1 d . . .
C42 C 0.1028(3) 1.00208(19) 0.26617(17) 0.0417(5) Uani 1 1 d . . .
H42C H 0.122(2) 1.083(2) 0.2558(15) 0.046(6) Uiso 1 1 d . . .
H42B H 0.005(2) 0.977(2) 0.2646(15) 0.053(7) Uiso 1 1 d . . .
H42A H 0.143(2) 1.0014(18) 0.3261(16) 0.044(6) Uiso 1 1 d . . .
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 N4 1.7165(15) . ?
Fe1 N2 1.8718(14) . ?
Fe1 N3 1.9786(14) . ?
Fe1 N1 2.0105(14) . ?
N1 C2 1.321(2) . ?
N1 C19 1.441(2) . ?
N2 C3 1.373(2) . ?
N2 C7 1.374(2) . ?
N3 C8 1.334(2) . ?
N3 C31 1.446(2) . ?
N4 C10 1.348(2) . ?
C1 C2 1.497(2) . ?
C2 C3 1.436(2) . ?
C3 C4 1.386(2) . ?
C4 C5 1.388(3) . ?
C5 C6 1.384(3) . ?
C6 C7 1.386(2) . ?
C7 C8 1.426(2) . ?
C8 C9 1.495(3) . ?
C10 C11 1.426(3) . ?
C10 C15 1.431(3) . ?
C11 C12 1.376(3) . ?
C11 C16 1.497(3) . ?
C12 C13 1.388(3) . ?
C13 C14 1.390(3) . ?
C13 C17 1.500(3) . ?
C14 C15 1.382(3) . ?
C15 C18 1.499(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.413(3) . ?
C20 C21 1.384(3) . ?
C20 C25 1.521(3) . ?
C21 C22 1.382(3) . ?
C22 C23 1.374(3) . ?
C23 C24 1.388(3) . ?
C24 C28 1.515(3) . ?
C25 C26 1.525(3) . ?
C25 C27 1.526(3) . ?
C28 C29 1.522(4) . ?
C28 C30 1.531(3) . ?
C31 C32 1.403(2) . ?
C31 C36 1.405(3) . ?
C32 C33 1.392(3) . ?
C32 C37 1.521(3) . ?
C33 C34 1.373(3) . ?
C34 C35 1.380(3) . ?
C35 C36 1.393(3) . ?
C36 C40 1.522(3) . ?
C37 C39 1.517(3) . ?
C37 C38 1.533(3) . ?
C40 C42 1.520(3) . ?
C40 C41 1.525(3) . ?
