#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101002.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_4101002
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052707x
_journal_year                    2006
_chemical_formula_sum            'C47 H56 Fe N2 P'
_chemical_formula_weight         735.76
_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                91.312(3)
_cell_angle_beta                 98.647(3)
_cell_angle_gamma                114.896(2)
_cell_formula_units_Z            2
_cell_length_a                   12.226(2)
_cell_length_b                   13.316(3)
_cell_length_c                   14.410(3)
_cell_measurement_temperature    193(2)
_cell_volume                     2094.0(7)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.167
_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               4101002
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 0.76473(3) 0.30165(3) 0.24152(2) 0.02725(11) Uani 1 1 d . . .
P14 P 0.66066(6) 0.18748(5) 0.34078(4) 0.02790(16) Uani 1 1 d . . .
N21 N 0.69463(18) 0.36577(17) 0.14163(14) 0.0302(5) Uani 1 1 d . . .
N11 N 0.89128(18) 0.29065(16) 0.17950(13) 0.0284(5) Uani 1 1 d . . .
C134 C 0.5970(2) 0.24359(19) 0.42510(16) 0.0268(5) Uani 1 1 d . . .
C14 C 0.7466(2) 0.1275(2) 0.41821(16) 0.0295(6) Uani 1 1 d . . .
C12 C 0.9889(2) 0.2736(2) 0.23583(17) 0.0287(6) Uani 1 1 d . . .
C63 C 0.6672(3) 0.5233(2) 0.20752(19) 0.0441(7) Uani 1 1 d . . .
C22 C 0.9919(2) 0.1695(2) 0.22954(17) 0.0334(6) Uani 1 1 d . . .
C62 C 1.0768(2) 0.3612(2) 0.29982(17) 0.0311(6) Uani 1 1 d . . .
C102 C 1.0696(2) 0.4719(2) 0.31222(18) 0.0378(7) Uani 1 1 d . . .
H102 H 0.9824 0.4556 0.3001 0.045 Uiso 1 1 calc R . .
C72 C 0.8926(2) 0.0689(2) 0.16879(19) 0.0386(7) Uani 1 1 d . . .
H72 H 0.8359 0.0930 0.1310 0.046 Uiso 1 1 calc R . .
C21 C 0.9026(2) 0.3174(2) 0.09087(18) 0.0344(6) Uani 1 1 d . . .
C184 C 0.5523(2) 0.3201(2) 0.39534(18) 0.0356(6) Uani 1 1 d . . .
H184 H 0.5551 0.3405 0.3341 0.043 Uiso 1 1 calc R . .
C144 C 0.5935(2) 0.2166(2) 0.51738(17) 0.0343(6) Uani 1 1 d . . .
H144 H 0.6237 0.1663 0.5391 0.041 Uiso 1 1 calc R . .
C24 C 0.6946(3) 0.0196(2) 0.44341(19) 0.0407(7) Uani 1 1 d . . .
H24 H 0.6115 -0.0248 0.4227 0.049 Uiso 1 1 calc R . .
C31 C 0.8258(2) 0.3550(2) 0.03574(18) 0.0390(7) Uani 1 1 d . . .
H31 H 0.8360 0.3611 -0.0269 0.047 Uiso 1 1 calc R . .
C13 C 0.6154(2) 0.4147(2) 0.16334(17) 0.0345(6) Uani 1 1 d . . .
C23 C 0.4870(3) 0.3505(3) 0.14574(18) 0.0410(7) Uani 1 1 d . . .
C52 C 1.1728(2) 0.3454(2) 0.35212(19) 0.0404(7) Uani 1 1 d . . .
H52 H 1.2331 0.4034 0.3936 0.049 Uiso 1 1 calc R . .
C64 C 0.8710(2) 0.1919(2) 0.44963(18) 0.0382(7) Uani 1 1 d . . .
H64 H 0.9078 0.2643 0.4332 0.046 Uiso 1 1 calc R . .
C41 C 0.7362(2) 0.3850(2) 0.05985(18) 0.0362(6) Uani 1 1 d . . .
C74 C 0.5264(2) 0.0626(2) 0.28297(18) 0.0364(6) Uani 1 1 d . . .
C174 C 0.5038(3) 0.3662(2) 0.4551(2) 0.0425(7) Uani 1 1 d . . .
H174 H 0.4731 0.4162 0.4338 0.051 Uiso 1 1 calc R . .
C154 C 0.5457(3) 0.2635(2) 0.57775(19) 0.0421(7) Uani 1 1 d . . .
H154 H 0.5439 0.2445 0.6394 0.051 Uiso 1 1 calc R . .
C11 C 1.0046(3) 0.3111(3) 0.04692(19) 0.0497(8) Uani 1 1 d . . .
H11A H 1.0803 0.3452 0.0910 0.075 Uiso 1 1 calc R . .
H11B H 1.0122 0.3494 -0.0091 0.075 Uiso 1 1 calc R . .
H11C H 0.9862 0.2346 0.0309 0.075 Uiso 1 1 calc R . .
C82 C 0.8204(3) -0.0177(2) 0.2314(2) 0.0494(8) Uani 1 1 d . . .
H82A H 0.8734 -0.0447 0.2672 0.074 Uiso 1 1 calc R . .
H82B H 0.7536 -0.0786 0.1925 0.074 Uiso 1 1 calc R . .
H82C H 0.7889 0.0159 0.2736 0.074 Uiso 1 1 calc R . .
C112 C 1.1208(3) 0.5285(2) 0.4127(2) 0.0519(8) Uani 1 1 d . . .
H11D H 1.0806 0.4780 0.4564 0.078 Uiso 1 1 calc R . .
H11E H 1.1068 0.5939 0.4183 0.078 Uiso 1 1 calc R . .
H11F H 1.2072 0.5489 0.4267 0.078 Uiso 1 1 calc R . .
C32 C 1.0903(2) 0.1582(2) 0.2842(2) 0.0405(7) Uani 1 1 d . . .
H32 H 1.0949 0.0903 0.2801 0.049 Uiso 1 1 calc R . .
C42 C 1.1796(3) 0.2450(2) 0.3434(2) 0.0453(7) Uani 1 1 d . . .
H42 H 1.2453 0.2363 0.3778 0.054 Uiso 1 1 calc R . .
C122 C 1.1288(3) 0.5507(2) 0.2408(2) 0.0620(9) Uani 1 1 d . . .
H12A H 1.2144 0.5678 0.2495 0.093 Uiso 1 1 calc R . .
H12B H 1.1193 0.6180 0.2498 0.093 Uiso 1 1 calc R . .
H12C H 1.0900 0.5160 0.1781 0.093 Uiso 1 1 calc R . .
C84 C 0.4199(3) 0.0114(2) 0.3203(2) 0.0459(7) Uani 1 1 d . . .
H84 H 0.4149 0.0409 0.3778 0.055 Uiso 1 1 calc R . .
C54 C 0.9407(3) 0.1488(3) 0.5054(2) 0.0480(8) Uani 1 1 d . . .
H54 H 1.0238 0.1927 0.5265 0.058 Uiso 1 1 calc R . .
C34 C 0.7644(3) -0.0227(3) 0.4988(2) 0.0525(8) Uani 1 1 d . . .
H34 H 0.7279 -0.0950 0.5156 0.063 Uiso 1 1 calc R . .
C164 C 0.5011(3) 0.3380(2) 0.5463(2) 0.0441(7) Uani 1 1 d . . .
H164 H 0.4691 0.3695 0.5868 0.053 Uiso 1 1 calc R . .
C53 C 0.5898(3) 0.5674(3) 0.2315(2) 0.0555(9) Uani 1 1 d . . .
H53 H 0.6231 0.6400 0.2596 0.067 Uiso 1 1 calc R . .
C124 C 0.5310(3) 0.0172(3) 0.1963(2) 0.0536(8) Uani 1 1 d . . .
H124 H 0.6005 0.0506 0.1691 0.064 Uiso 1 1 calc R . .
C73 C 0.4308(3) 0.2314(3) 0.1016(2) 0.0534(8) Uani 1 1 d . . .
H73 H 0.4927 0.2030 0.1173 0.064 Uiso 1 1 calc R . .
C44 C 0.8876(3) 0.0415(3) 0.5295(2) 0.0523(8) Uani 1 1 d . . .
H44 H 0.9347 0.0125 0.5663 0.063 Uiso 1 1 calc R . .
C51 C 0.6918(3) 0.4495(3) -0.0095(2) 0.0554(9) Uani 1 1 d . . .
H51A H 0.6052 0.4252 -0.0130 0.083 Uiso 1 1 calc R . .
H51B H 0.7082 0.4367 -0.0707 0.083 Uiso 1 1 calc R . .
H51C H 0.7338 0.5275 0.0112 0.083 Uiso 1 1 calc R . .
C103 C 0.8053(3) 0.5892(2) 0.2353(2) 0.0558(9) Uani 1 1 d . . .
H103 H 0.8438 0.5518 0.2016 0.067 Uiso 1 1 calc R . .
C43 C 0.4650(3) 0.5064(3) 0.2147(2) 0.0598(10) Uani 1 1 d . . .
H43 H 0.4146 0.5373 0.2318 0.072 Uiso 1 1 calc R . .
C92 C 0.9424(3) 0.0153(3) 0.1014(2) 0.0663(10) Uani 1 1 d . . .
H92A H 0.9880 0.0696 0.0625 0.099 Uiso 1 1 calc R . .
H92B H 0.8755 -0.0452 0.0623 0.099 Uiso 1 1 calc R . .
H92C H 0.9951 -0.0122 0.1371 0.099 Uiso 1 1 calc R . .
C83 C 0.3180(3) 0.1549(3) 0.1405(2) 0.0707(10) Uani 1 1 d . . .
H83A H 0.3357 0.1645 0.2082 0.106 Uiso 1 1 calc R . .
H83B H 0.2962 0.0789 0.1192 0.106 Uiso 1 1 calc R . .
H83C H 0.2510 0.1730 0.1186 0.106 Uiso 1 1 calc R . .
C94 C 0.3214(3) -0.0823(3) 0.2741(2) 0.0634(10) Uani 1 1 d . . .
H94 H 0.2511 -0.1154 0.3006 0.076 Uiso 1 1 calc R . .
C33 C 0.4149(3) 0.3994(3) 0.1725(2) 0.0532(9) Uani 1 1 d . . .
H33 H 0.3302 0.3587 0.1615 0.064 Uiso 1 1 calc R . .
C104 C 0.3274(4) -0.1265(3) 0.1892(3) 0.0745(11) Uani 1 1 d . . .
H104 H 0.2610 -0.1894 0.1577 0.089 Uiso 1 1 calc R . .
C114 C 0.4324(4) -0.0774(3) 0.1506(3) 0.0734(11) Uani 1 1 d . . .
H114 H 0.4369 -0.1081 0.0934 0.088 Uiso 1 1 calc R . .
C113 C 0.8425(3) 0.5857(3) 0.3406(3) 0.0848(13) Uani 1 1 d . . .
H11G H 0.8022 0.6180 0.3754 0.127 Uiso 1 1 calc R . .
H11H H 0.9296 0.6270 0.3586 0.127 Uiso 1 1 calc R . .
H11I H 0.8190 0.5099 0.3542 0.127 Uiso 1 1 calc R . .
C93 C 0.3999(4) 0.2218(4) -0.0050(3) 0.1142(18) Uani 1 1 d . . .
H93A H 0.3433 0.2535 -0.0234 0.171 Uiso 1 1 calc R . .
H93B H 0.3634 0.1449 -0.0291 0.171 Uiso 1 1 calc R . .
H93C H 0.4733 0.2611 -0.0301 0.171 Uiso 1 1 calc R . .
C123 C 0.8525(4) 0.7090(3) 0.2095(4) 0.130(2) Uani 1 1 d . . .
H12D H 0.8258 0.7092 0.1433 0.196 Uiso 1 1 calc R . .
H12E H 0.9404 0.7438 0.2236 0.196 Uiso 1 1 calc R . .
H12F H 0.8210 0.7493 0.2452 0.196 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 N11 1.953(2) . ?
Fe1 N21 1.9588(19) . ?
Fe1 P14 2.2348(8) . ?
P14 C134 1.836(2) . ?
P14 C74 1.839(3) . ?
P14 C14 1.839(3) . ?
N21 C41 1.340(3) . ?
N21 C13 1.440(3) . ?
N11 C21 1.345(3) . ?
N11 C12 1.442(3) . ?
C134 C144 1.388(3) . ?
C134 C184 1.393(3) . ?
C14 C24 1.387(3) . ?
C14 C64 1.389(3) . ?
C12 C62 1.402(3) . ?
C12 C22 1.403(3) . ?
C63 C53 1.385(4) . ?
C63 C13 1.401(4) . ?
C63 C103 1.521(4) . ?
C22 C32 1.401(3) . ?
C22 C72 1.514(3) . ?
C62 C52 1.392(3) . ?
C62 C102 1.522(3) . ?
C102 C122 1.522(4) . ?
C102 C112 1.529(4) . ?
C72 C92 1.529(4) . ?
C72 C82 1.534(4) . ?
C21 C31 1.397(3) . ?
C21 C11 1.512(3) . ?
C184 C174 1.380(3) . ?
C144 C154 1.387(3) . ?
C24 C34 1.380(4) . ?
C31 C41 1.399(3) . ?
C13 C23 1.415(4) . ?
C23 C33 1.387(4) . ?
C23 C73 1.515(4) . ?
C52 C42 1.379(4) . ?
C64 C54 1.389(4) . ?
C41 C51 1.517(3) . ?
C74 C84 1.389(4) . ?
C74 C124 1.394(4) . ?
C174 C164 1.376(4) . ?
C154 C164 1.375(4) . ?
C32 C42 1.367(4) . ?
C84 C94 1.381(4) . ?
C54 C44 1.376(4) . ?
C34 C44 1.376(4) . ?
C53 C43 1.371(4) . ?
C124 C114 1.385(4) . ?
C73 C93 1.515(4) . ?
C73 C83 1.526(4) . ?
C103 C113 1.524(4) . ?
C103 C123 1.528(4) . ?
C43 C33 1.374(4) . ?
C94 C104 1.372(5) . ?
C104 C114 1.382(5) . ?
