#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:28:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178512 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/15/4061593.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_4061593
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050403d
_journal_year                    2005
_chemical_formula_sum            'C50 H43 F6 Fe P3'
_chemical_formula_weight         906.60
_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                 94.8887(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.36730(10)
_cell_length_b                   22.2881(2)
_cell_length_c                   16.1617(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4438.66(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.357
_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               4061593
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
C51 C 0.7252(5) 0.2578(3) -0.1326(4) 0.0903(16) Uiso 1 1 d . . .
C52 C 1.2087(11) 0.1778(7) 0.3195(9) 0.105(4) Uiso 0.50 1 d P . .
C53 C 0.5569(6) 0.2070(3) -0.1576(4) 0.1039(19) Uiso 1 1 d . . .
C54 C 0.7457(9) 0.1572(5) 0.8378(7) 0.073(3) Uiso 0.50 1 d P . .
C55 C 1.1467(11) 0.2373(6) 0.3372(8) 0.095(3) Uiso 0.50 1 d P . .
C56 C 0.3361(12) -0.1536(7) 0.1533(9) 0.105(4) Uiso 0.50 1 d P . .
C57 C 0.7301(12) 0.1018(7) 0.8299(10) 0.113(4) Uiso 0.50 1 d P . .
C58 C 0.6906(5) 0.2099(3) -0.1567(4) 0.0407(14) Uiso 0.50 1 d P . .
Fe1 Fe 0.78378(3) 0.018791(16) 0.22665(2) 0.01842(11) Uani 1 1 d . . .
P1 P 0.92528(5) 0.00387(3) 0.31944(4) 0.02059(15) Uani 1 1 d . . .
P2 P 0.80796(5) 0.11598(3) 0.25835(4) 0.02032(15) Uani 1 1 d . . .
P3 P 0.35573(6) 0.16677(3) 0.04250(5) 0.02934(18) Uani 1 1 d . . .
F1 F 0.23718(15) 0.14239(11) 0.01243(15) 0.0573(6) Uani 1 1 d . . .
F2 F 0.47439(14) 0.19062(8) 0.07290(12) 0.0375(4) Uani 1 1 d . . .
F3 F 0.40637(16) 0.12899(11) -0.02823(13) 0.0533(6) Uani 1 1 d . . .
F4 F 0.30634(17) 0.20471(12) 0.11370(14) 0.0599(6) Uani 1 1 d . . .
F5 F 0.3388(2) 0.22293(11) -0.01824(15) 0.0660(7) Uani 1 1 d . . .
F6 F 0.37525(16) 0.11120(9) 0.10469(14) 0.0517(5) Uani 1 1 d . . .
C1 C 0.7393(2) -0.06531(12) 0.17079(16) 0.0244(5) Uani 1 1 d . . .
C2 C 0.8369(2) -0.04554(12) 0.13733(16) 0.0241(5) Uani 1 1 d . . .
C3 C 0.8157(2) 0.01065(12) 0.09779(16) 0.0249(5) Uani 1 1 d . . .
C4 C 0.7039(2) 0.02499(13) 0.10469(16) 0.0255(5) Uani 1 1 d . . .
C5 C 0.6569(2) -0.02214(12) 0.14862(16) 0.0248(5) Uani 1 1 d . . .
C6 C 0.7240(2) -0.12387(12) 0.21394(19) 0.0306(6) Uani 1 1 d . . .
H6A H 0.7922 -0.1447 0.2213 0.037 Uiso 1 1 calc R . .
H6B H 0.6724 -0.1480 0.1810 0.037 Uiso 1 1 calc R . .
H6C H 0.6977 -0.1165 0.2672 0.037 Uiso 1 1 calc R . .
C7 C 0.9367(2) -0.08362(13) 0.13384(18) 0.0297(6) Uani 1 1 d . . .
H7A H 0.9295 -0.1193 0.1662 0.036 Uiso 1 1 calc R . .
H7B H 0.9992 -0.0615 0.1559 0.036 Uiso 1 1 calc R . .
H7C H 0.9451 -0.0944 0.0772 0.036 Uiso 1 1 calc R . .
C8 C 0.8856(2) 0.04357(14) 0.04111(17) 0.0317(6) Uani 1 1 d . . .
H8A H 0.8508 0.0805 0.0235 0.038 Uiso 1 1 calc R . .
H8B H 0.8958 0.0191 -0.0065 0.038 Uiso 1 1 calc R . .
H8C H 0.9548 0.0521 0.0702 0.038 Uiso 1 1 calc R . .
C9 C 0.6431(2) 0.07468(14) 0.05872(18) 0.0345(6) Uani 1 1 d . . .
H9A H 0.6935 0.1007 0.0344 0.041 Uiso 1 1 calc R . .
H9B H 0.6031 0.0972 0.0966 0.041 Uiso 1 1 calc R . .
H9C H 0.5937 0.0580 0.0158 0.041 Uiso 1 1 calc R . .
C10 C 0.5384(2) -0.02803(14) 0.16011(18) 0.0312(6) Uani 1 1 d . . .
H10A H 0.5266 -0.0635 0.1918 0.037 Uiso 1 1 calc R . .
H10B H 0.4981 -0.0309 0.1068 0.037 Uiso 1 1 calc R . .
H10C H 0.5146 0.0065 0.1891 0.037 Uiso 1 1 calc R . .
C11 C 0.9145(2) 0.06188(11) 0.39877(15) 0.0226(5) Uani 1 1 d . . .
H11A H 0.8510 0.0550 0.4288 0.027 Uiso 1 1 calc R . .
H11B H 0.9783 0.0616 0.4381 0.027 Uiso 1 1 calc R . .
C12 C 0.9049(2) 0.12169(12) 0.35280(17) 0.0256(5) Uani 1 1 d . . .
H12A H 0.9757 0.1335 0.3368 0.031 Uiso 1 1 calc R . .
H12B H 0.8802 0.1523 0.3894 0.031 Uiso 1 1 calc R . .
C13 C 0.9302(2) -0.06762(12) 0.37402(17) 0.0254(5) Uani 1 1 d . . .
C14 C 0.8549(2) -0.07992(12) 0.43193(17) 0.0271(6) Uani 1 1 d . . .
H14 H 0.8037 -0.0511 0.4432 0.033 Uiso 1 1 calc R . .
C15 C 0.8565(2) -0.13522(14) 0.47283(19) 0.0345(6) Uani 1 1 d . . .
H15 H 0.8072 -0.1429 0.5119 0.041 Uiso 1 1 calc R . .
C16 C 0.9316(3) -0.17856(14) 0.4552(2) 0.0392(7) Uani 1 1 d . . .
H16 H 0.9325 -0.2153 0.4824 0.047 Uiso 1 1 calc R . .
C17 C 1.0056(3) -0.16721(14) 0.3971(2) 0.0407(7) Uani 1 1 d . . .
H17 H 1.0552 -0.1966 0.3847 0.049 Uiso 1 1 calc R . .
C18 C 1.0052(2) -0.11207(13) 0.35749(19) 0.0344(6) Uani 1 1 d . . .
H18 H 1.0556 -0.1045 0.3193 0.041 Uiso 1 1 calc R . .
C19 C 1.0651(2) 0.01465(12) 0.29445(17) 0.0258(5) Uani 1 1 d . . .
C20 C 1.1514(2) 0.00814(15) 0.3567(2) 0.0363(7) Uani 1 1 d . . .
H20 H 1.1378 -0.0047 0.4095 0.044 Uiso 1 1 calc R . .
C21 C 1.2566(2) 0.02092(17) 0.3388(2) 0.0481(9) Uani 1 1 d . . .
H21 H 1.3133 0.0171 0.3801 0.058 Uiso 1 1 calc R . .
C22 C 1.2780(2) 0.03945(18) 0.2598(2) 0.0475(9) Uani 1 1 d . . .
H22 H 1.3490 0.0474 0.2482 0.057 Uiso 1 1 calc R . .
C23 C 1.1943(2) 0.04614(16) 0.1984(2) 0.0404(7) Uani 1 1 d . . .
H23 H 1.2085 0.0585 0.1455 0.048 Uiso 1 1 calc R . .
C24 C 1.0881(2) 0.03420(13) 0.21643(18) 0.0301(6) Uani 1 1 d . . .
H24 H 1.0316 0.0395 0.1753 0.036 Uiso 1 1 calc R . .
C25 C 0.6890(2) 0.15781(12) 0.28594(16) 0.0231(5) Uani 1 1 d . . .
C26 C 0.5840(2) 0.13821(13) 0.26239(17) 0.0270(5) Uani 1 1 d . . .
H26 H 0.5733 0.1027 0.2326 0.032 Uiso 1 1 calc R . .
C27 C 0.4947(2) 0.17146(14) 0.28323(19) 0.0340(6) Uani 1 1 d . . .
H27 H 0.4248 0.1584 0.2667 0.041 Uiso 1 1 calc R . .
C28 C 0.5104(2) 0.22397(14) 0.3286(2) 0.0364(7) Uani 1 1 d . . .
H28 H 0.4508 0.2459 0.3430 0.044 Uiso 1 1 calc R . .
C29 C 0.6147(2) 0.24398(13) 0.3525(2) 0.0341(6) Uani 1 1 d . . .
H29 H 0.6250 0.2790 0.3836 0.041 Uiso 1 1 calc R . .
C30 C 0.7036(2) 0.21157(12) 0.33002(17) 0.0273(6) Uani 1 1 d . . .
H30 H 0.7734 0.2258 0.3444 0.033 Uiso 1 1 calc R . .
C31 C 0.8631(2) 0.16638(12) 0.18282(17) 0.0258(5) Uani 1 1 d . . .
C32 C 0.9738(2) 0.16762(13) 0.1715(2) 0.0341(6) Uani 1 1 d . . .
H32 H 1.0221 0.1464 0.2078 0.041 Uiso 1 1 calc R . .
C33 C 1.0128(3) 0.20014(15) 0.1071(2) 0.0416(8) Uani 1 1 d . . .
H33 H 1.0867 0.2003 0.1002 0.050 Uiso 1 1 calc R . .
C34 C 0.9419(3) 0.23215(16) 0.0532(2) 0.0458(8) Uani 1 1 d . . .
H34 H 0.9678 0.2535 0.0096 0.055 Uiso 1 1 calc R . .
C35 C 0.8320(3) 0.23233(16) 0.0644(2) 0.0447(8) Uani 1 1 d . . .
H35 H 0.7845 0.2542 0.0284 0.054 Uiso 1 1 calc R . .
C36 C 0.7922(2) 0.20012(14) 0.12895(19) 0.0341(6) Uani 1 1 d . . .
H36 H 0.7184 0.2010 0.1363 0.041 Uiso 1 1 calc R . .
C37 C 0.6970(2) 0.01315(11) 0.31170(16) 0.0218(5) Uani 1 1 d . . .
C38 C 0.6348(2) 0.00734(12) 0.36716(16) 0.0243(5) Uani 1 1 d . . .
C39 C 0.5678(2) 0.00367(12) 0.43215(16) 0.0229(5) Uani 1 1 d . . .
C40 C 0.5716(2) 0.05053(12) 0.49431(15) 0.0229(5) Uani 1 1 d . . .
C41 C 0.5042(2) 0.04691(12) 0.56111(16) 0.0237(5) Uani 1 1 d . . .
C42 C 0.5096(2) 0.09387(13) 0.61971(18) 0.0321(6) Uani 1 1 d . . .
H42 H 0.4651 0.0926 0.6632 0.038 Uiso 1 1 calc R . .
C43 C 0.5790(3) 0.14137(14) 0.61425(19) 0.0373(7) Uani 1 1 d . . .
H43 H 0.5819 0.1714 0.6544 0.045 Uiso 1 1 calc R . .
C44 C 0.6457(3) 0.14496(14) 0.54812(19) 0.0350(6) Uani 1 1 d . . .
H44 H 0.6929 0.1772 0.5444 0.042 Uiso 1 1 calc R . .
C45 C 0.6406(2) 0.10066(13) 0.48951(17) 0.0283(6) Uani 1 1 d . . .
H45 H 0.6837 0.1036 0.4453 0.034 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
C51 C55 1.054(13) 4_565 ?
C51 C58 1.203(9) . ?
C51 C52 1.634(15) 4_565 ?
C52 C55 1.571(18) . ?
C52 C51 1.634(15) 4_666 ?
C53 C58 1.654(9) . ?
C53 C55 1.672(14) 4_565 ?
C53 C56 1.778(16) 3_655 ?
C54 C56 1.037(15) 3_656 ?
C54 C57 1.253(18) . ?
C54 C58 1.366(12) 1_556 ?
C55 C51 1.054(13) 4_666 ?
C55 C58 1.295(14) 4_666 ?
C55 C53 1.672(14) 4_666 ?
C56 C54 1.037(15) 3_656 ?
C56 C58 1.300(15) 3_655 ?
C56 C57 1.45(2) 3_656 ?
C56 C53 1.778(16) 3_655 ?
C57 C56 1.45(2) 3_656 ?
C58 C55 1.295(14) 4_565 ?
C58 C56 1.300(15) 3_655 ?
C58 C54 1.366(12) 1_554 ?
Fe1 C37 1.819(3) . ?
Fe1 C5 2.132(3) . ?
Fe1 C1 2.132(3) . ?
Fe1 C4 2.133(3) . ?
Fe1 C3 2.160(3) . ?
Fe1 C2 2.176(3) . ?
Fe1 P1 2.2304(7) . ?
Fe1 P2 2.2400(7) . ?
P1 C13 1.820(3) . ?
P1 C19 1.825(3) . ?
P1 C11 1.834(3) . ?
P2 C25 1.829(3) . ?
P2 C31 1.833(3) . ?
P2 C12 1.863(3) . ?
P3 F3 1.591(2) . ?
P3 F4 1.591(2) . ?
P3 F5 1.594(2) . ?
P3 F2 1.5982(18) . ?
P3 F1 1.600(2) . ?
P3 F6 1.600(2) . ?
C1 C5 1.425(4) . ?
C1 C2 1.434(3) . ?
C1 C6 1.499(4) . ?
C2 C3 1.420(4) . ?
C2 C7 1.503(3) . ?
C3 C4 1.433(4) . ?
C3 C8 1.503(4) . ?
C4 C5 1.419(4) . ?
C4 C9 1.499(4) . ?
C5 C10 1.499(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.526(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.398(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C24 1.386(4) . ?
C19 C20 1.410(4) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.390(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.394(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.392(4) . ?
C25 C30 1.398(4) . ?
C26 C27 1.395(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.396(4) . ?
C31 C36 1.401(4) . ?
C32 C33 1.389(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.386(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.237(4) . ?
C38 C39 1.394(3) . ?
C39 C41 1.446(4) 3_656 ?
C39 C40 1.447(4) . ?
C40 C45 1.412(4) . ?
C40 C41 1.422(3) . ?
C41 C42 1.409(4) . ?
C41 C39 1.446(4) 3_656 ?
C42 C43 1.370(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.408(4) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(4) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
