#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:29:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178514 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/17/4061761.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_4061761
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050625b
_journal_year                    2005
_chemical_formula_sum            'C60 H90 Fe N4 O'
_chemical_formula_weight         939.21
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.036(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.241(3)
_cell_length_b                   12.013(3)
_cell_length_c                   17.175(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2725.2(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.145
_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 2/n'
_cod_database_code               4061761
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, 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 0.76381(17) 0.70509(4) 0.51759(14) 0.01967(16) Uani 1 1 d U . .
N1 N 0.6801(7) 0.6290(7) 0.5952(5) 0.0253(19) Uani 1 1 d U . .
N2 N 0.8426(6) 0.7566(8) 0.6137(5) 0.0281(19) Uani 1 1 d U . .
N3 N 0.6880(5) 0.7565(7) 0.4150(5) 0.0129(15) Uani 1 1 d U . .
N4 N 0.8497(6) 0.6273(6) 0.4368(5) 0.0180(17) Uani 1 1 d U . .
C1 C 0.7105(9) 0.5430(9) 0.7295(7) 0.034(3) Uani 1 1 d U . .
H1A H 0.7697 0.4979 0.7464 0.051 Uiso 1 1 calc R . .
H1B H 0.6544 0.4940 0.7115 0.051 Uiso 1 1 calc R . .
H1C H 0.6904 0.5881 0.7733 0.051 Uiso 1 1 calc R . .
C2 C 0.7365(8) 0.6183(8) 0.6637(6) 0.020(2) Uani 1 1 d U . .
C3 C 0.8165(8) 0.6872(8) 0.6770(6) 0.025(2) Uani 1 1 d U . .
C4 C 0.8785(8) 0.6932(10) 0.7533(6) 0.035(3) Uani 1 1 d U . .
H4A H 0.8335 0.6991 0.7960 0.053 Uiso 1 1 calc R . .
H4B H 0.9227 0.7586 0.7536 0.053 Uiso 1 1 calc R . .
H4C H 0.9199 0.6258 0.7602 0.053 Uiso 1 1 calc R . .
C5 C 0.5777(8) 0.5857(9) 0.5948(7) 0.024(2) Uani 1 1 d U . .
C6 C 0.5122(8) 0.6322(8) 0.6424(6) 0.025(2) Uani 1 1 d U . .
C7 C 0.4089(8) 0.5964(8) 0.6428(7) 0.026(2) Uani 1 1 d U . .
C8 C 0.3800(8) 0.5104(10) 0.5914(7) 0.033(3) Uani 1 1 d U . .
H8A H 0.3126 0.4832 0.5912 0.040 Uiso 1 1 calc R . .
C9 C 0.4394(8) 0.4660(9) 0.5445(7) 0.036(3) Uani 1 1 d U . .
H9A H 0.4138 0.4112 0.5084 0.044 Uiso 1 1 calc R . .
C10 C 0.5428(8) 0.4972(10) 0.5453(6) 0.027(2) Uani 1 1 d U . .
C11 C 0.6139(9) 0.4363(9) 0.4966(7) 0.033(3) Uani 1 1 d U . .
C12 C 0.5742(10) 0.4353(10) 0.4075(7) 0.053(3) Uani 1 1 d U . .
H12A H 0.5232 0.3767 0.3986 0.080 Uiso 1 1 calc R . .
H12B H 0.6309 0.4211 0.3751 0.080 Uiso 1 1 calc R . .
H12C H 0.5438 0.5077 0.3935 0.080 Uiso 1 1 calc R . .
C13 C 0.6331(12) 0.3163(10) 0.5262(9) 0.080(4) Uani 1 1 d U . .
H13A H 0.6435 0.3167 0.5832 0.119 Uiso 1 1 calc R . .
H13B H 0.6935 0.2864 0.5038 0.119 Uiso 1 1 calc R . .
H13C H 0.5745 0.2697 0.5103 0.119 Uiso 1 1 calc R . .
C14 C 0.5360(8) 0.7366(9) 0.6997(7) 0.032(3) Uani 1 1 d U . .
C15 C 0.4823(9) 0.8437(10) 0.6650(8) 0.054(3) Uani 1 1 d U . .
H15A H 0.4089 0.8317 0.6600 0.082 Uiso 1 1 calc R . .
H15B H 0.5065 0.8595 0.6136 0.082 Uiso 1 1 calc R . .
H15C H 0.4979 0.9069 0.6999 0.082 Uiso 1 1 calc R . .
C16 C 0.5036(8) 0.7135(11) 0.7797(7) 0.043(3) Uani 1 1 d U . .
H16A H 0.5305 0.7713 0.8157 0.065 Uiso 1 1 calc R . .
H16B H 0.5296 0.6407 0.7974 0.065 Uiso 1 1 calc R . .
H16C H 0.4295 0.7133 0.7786 0.065 Uiso 1 1 calc R . .
C17 C 0.9044(8) 0.8534(8) 0.6305(6) 0.022(2) Uani 1 1 d U . .
C18 C 1.0135(8) 0.8518(9) 0.6298(7) 0.031(2) Uani 1 1 d U . .
C19 C 1.0626(9) 0.9506(11) 0.6424(8) 0.042(3) Uani 1 1 d U . .
C20 C 1.0142(10) 1.0470(11) 0.6544(8) 0.046(3) Uani 1 1 d U . .
H20A H 1.0516 1.1144 0.6604 0.055 Uiso 1 1 calc R . .
C21 C 0.9165(9) 1.0481(10) 0.6577(8) 0.037(3) Uani 1 1 d U . .
H21A H 0.8856 1.1163 0.6708 0.045 Uiso 1 1 calc R . .
C22 C 0.8545(8) 0.9570(8) 0.6435(7) 0.027(2) Uani 1 1 d U . .
C23 C 0.7405(9) 0.9585(10) 0.6570(7) 0.036(3) Uani 1 1 d U . .
C24 C 0.6870(10) 1.0437(10) 0.6065(9) 0.071(4) Uani 1 1 d U . .
H24A H 0.7189 1.1165 0.6161 0.107 Uiso 1 1 calc R . .
H24B H 0.6158 1.0475 0.6186 0.107 Uiso 1 1 calc R . .
H24C H 0.6909 1.0234 0.5515 0.107 Uiso 1 1 calc R . .
C25 C 0.7268(10) 0.9685(9) 0.7459(7) 0.063(3) Uani 1 1 d U . .
H25A H 0.7629 0.9076 0.7737 0.095 Uiso 1 1 calc R . .
H25B H 0.6546 0.9643 0.7549 0.095 Uiso 1 1 calc R . .
H25C H 0.7541 1.0399 0.7652 0.095 Uiso 1 1 calc R . .
C26 C 1.0693(8) 0.7450(11) 0.6230(8) 0.042(3) Uani 1 1 d U . .
H26A H 1.0196 0.6911 0.5978 0.050 Uiso 1 1 calc R . .
C27 C 1.1119(10) 0.6916(11) 0.6918(8) 0.088(4) Uani 1 1 d U . .
H27A H 1.1621 0.7408 0.7186 0.132 Uiso 1 1 calc R . .
H27B H 1.1448 0.6221 0.6775 0.132 Uiso 1 1 calc R . .
H27C H 1.0582 0.6751 0.7265 0.132 Uiso 1 1 calc R . .
C28 C 1.1540(9) 0.7563(11) 0.5676(7) 0.059(4) Uani 1 1 d U . .
H28A H 1.2104 0.7983 0.5934 0.089 Uiso 1 1 calc R . .
H28B H 1.1285 0.7957 0.5203 0.089 Uiso 1 1 calc R . .
H28C H 1.1776 0.6821 0.5536 0.089 Uiso 1 1 calc R . .
C29 C 0.6562(8) 0.7022(9) 0.2744(6) 0.034(3) Uani 1 1 d U . .
H29A H 0.6117 0.7674 0.2703 0.052 Uiso 1 1 calc R . .
H29B H 0.6165 0.6349 0.2621 0.052 Uiso 1 1 calc R . .
H29C H 0.7091 0.7097 0.2376 0.052 Uiso 1 1 calc R . .
C30 C 0.7051(7) 0.6939(8) 0.3574(6) 0.019(2) Uani 1 1 d U . .
C31 C 0.7931(8) 0.6192(8) 0.3686(6) 0.027(2) Uani 1 1 d U . .
C32 C 0.8147(8) 0.5303(9) 0.3107(6) 0.033(2) Uani 1 1 d U . .
H32A H 0.8508 0.5629 0.2683 0.050 Uiso 1 1 calc R . .
H32B H 0.7508 0.4977 0.2892 0.050 Uiso 1 1 calc R . .
H32C H 0.8567 0.4722 0.3367 0.050 Uiso 1 1 calc R . .
C33 C 0.6243(8) 0.8541(8) 0.4014(6) 0.025(2) Uani 1 1 d U . .
C34 C 0.6735(8) 0.9515(8) 0.3852(6) 0.025(2) Uani 1 1 d U . .
C35 C 0.6202(9) 1.0530(10) 0.3772(8) 0.037(3) Uani 1 1 d U . .
H35A H 0.6545 1.1216 0.3713 0.044 Uiso 1 1 calc R . .
C36 C 0.5109(9) 1.0486(9) 0.3783(8) 0.039(3) Uani 1 1 d U . .
H36A H 0.4718 1.1145 0.3710 0.046 Uiso 1 1 calc R . .
C37 C 0.4639(9) 0.9472(9) 0.3901(7) 0.032(3) Uani 1 1 d U . .
C38 C 0.5207(8) 0.8479(9) 0.4011(7) 0.025(2) Uani 1 1 d U . .
C39 C 0.4595(9) 0.7417(10) 0.4142(8) 0.040(3) Uani 1 1 d U . .
C40 C 0.3797(8) 0.7510(11) 0.4695(7) 0.051(3) Uani 1 1 d U . .
H40A H 0.4109 0.7580 0.5227 0.077 Uiso 1 1 calc R . .
H40B H 0.3371 0.6843 0.4658 0.077 Uiso 1 1 calc R . .
H40C H 0.3381 0.8168 0.4566 0.077 Uiso 1 1 calc R . .
C41 C 0.4012(9) 0.7117(11) 0.3278(7) 0.061(3) Uani 1 1 d U . .
H41A H 0.3675 0.6394 0.3305 0.091 Uiso 1 1 calc R . .
H41B H 0.4511 0.7088 0.2882 0.091 Uiso 1 1 calc R . .
H41C H 0.3509 0.7694 0.3137 0.091 Uiso 1 1 calc R . .
C42 C 0.7856(8) 0.9610(9) 0.3777(6) 0.027(3) Uani 1 1 d U . .
H42A H 0.8176 0.8898 0.3967 0.033 Uiso 1 1 calc R . .
C43 C 0.8047(8) 0.9737(11) 0.2937(7) 0.070(4) Uani 1 1 d U . .
H43A H 0.7663 1.0374 0.2717 0.104 Uiso 1 1 calc R . .
H43B H 0.7833 0.9059 0.2654 0.104 Uiso 1 1 calc R . .
H43C H 0.8771 0.9860 0.2888 0.104 Uiso 1 1 calc R . .
C44 C 0.8419(10) 1.0573(10) 0.4209(9) 0.057(3) Uani 1 1 d U . .
H44A H 0.8126 1.1284 0.4027 0.086 Uiso 1 1 calc R . .
H44B H 0.9137 1.0550 0.4104 0.086 Uiso 1 1 calc R . .
H44C H 0.8353 1.0499 0.4771 0.086 Uiso 1 1 calc R . .
C45 C 0.9523(8) 0.5893(8) 0.4396(6) 0.021(2) Uani 1 1 d U . .
C46 C 0.9824(8) 0.5036(9) 0.4909(7) 0.028(2) Uani 1 1 d U . .
C47 C 1.0802(7) 0.4621(9) 0.4910(7) 0.030(2) Uani 1 1 d U . .
H47A H 1.0998 0.4010 0.5238 0.036 Uiso 1 1 calc R . .
C48 C 1.1532(9) 0.5111(11) 0.4413(8) 0.040(3) Uani 1 1 d U . .
C49 C 1.1173(9) 0.5953(10) 0.3934(8) 0.042(3) Uani 1 1 d U . .
H49A H 1.1636 0.6259 0.3594 0.050 Uiso 1 1 calc R . .
C50 C 1.0233(8) 0.6398(9) 0.3887(7) 0.027(2) Uani 1 1 d U . .
C51 C 0.9960(8) 0.7339(10) 0.3380(7) 0.038(3) Uani 1 1 d U . .
C52 C 1.0394(8) 0.8411(9) 0.3720(8) 0.042(3) Uani 1 1 d U . .
H52A H 1.0086 0.8575 0.4209 0.063 Uiso 1 1 calc R . .
H52B H 1.0249 0.9020 0.3349 0.063 Uiso 1 1 calc R . .
H52C H 1.1128 0.8333 0.3822 0.063 Uiso 1 1 calc R . .
C53 C 1.0278(10) 0.7217(12) 0.2513(8) 0.064(4) Uani 1 1 d U . .
H53A H 1.1016 0.7275 0.2507 0.097 Uiso 1 1 calc R . .
H53B H 0.9960 0.7809 0.2189 0.097 Uiso 1 1 calc R . .
H53C H 1.0056 0.6491 0.2304 0.097 Uiso 1 1 calc R . .
C54 C 0.9115(10) 0.4382(10) 0.5406(8) 0.042(3) Uani 1 1 d U . .
C55 C 0.9462(10) 0.4201(10) 0.6235(7) 0.053(3) Uani 1 1 d U . .
H55A H 0.9943 0.3581 0.6274 0.080 Uiso 1 1 calc R . .
H55B H 0.8879 0.4026 0.6534 0.080 Uiso 1 1 calc R . .
H55C H 0.9794 0.4878 0.6445 0.080 Uiso 1 1 calc R . .
C56 C 0.8908(11) 0.3266(10) 0.5020(8) 0.057(3) Uani 1 1 d U . .
H56A H 0.9547 0.2866 0.4982 0.086 Uiso 1 1 calc R . .
H56B H 0.8583 0.3380 0.4496 0.086 Uiso 1 1 calc R . .
H56C H 0.8459 0.2829 0.5332 0.086 Uiso 1 1 calc R . .
O1S O 0.2749(9) 0.2370(5) 0.5046(8) 0.181(4) Uani 1 1 d U . .
C1S C 0.2269(9) 0.1857(7) 0.4542(7) 0.071(3) Uani 1 1 d U . .
H1SA H 0.2787 0.1590 0.4198 0.085 Uiso 1 1 calc R . .
H1SB H 0.1884 0.2438 0.4239 0.085 Uiso 1 1 calc R . .
C2S C 0.1556(11) 0.0926(13) 0.4565(10) 0.127(7) Uani 1 1 d U . .
H2SA H 0.1411 0.0634 0.4037 0.191 Uiso 1 1 calc R . .
H2SB H 0.0927 0.1185 0.4773 0.191 Uiso 1 1 calc R . .
H2SC H 0.1855 0.0337 0.4902 0.191 Uiso 1 1 calc R . .
C3S C 0.2995(13) 0.1624(15) 0.5896(9) 0.150(7) Uani 1 1 d U . .
H3SA H 0.3097 0.2118 0.6357 0.180 Uiso 1 1 calc R . .
H3SB H 0.2451 0.1083 0.5982 0.180 Uiso 1 1 calc R . .
C4S C 0.3852(11) 0.1118(13) 0.5733(11) 0.122(5) Uani 1 1 d U . .
H4SA H 0.4097 0.0657 0.6177 0.182 Uiso 1 1 calc R . .
H4SB H 0.4363 0.1679 0.5630 0.182 Uiso 1 1 calc R . .
H4SC H 0.3724 0.0647 0.5270 0.182 Uiso 1 1 calc R . .
H51 H 0.901(4) 0.746(5) 0.331(4) 0.03(2) Uiso 1 1 d . . .
H14 H 0.596(4) 0.746(4) 0.703(3) 0.001(17) Uiso 1 1 d . . .
H19 H 1.132(5) 0.944(4) 0.653(3) 0.017(16) Uiso 1 1 d . . .
H54 H 0.844(4) 0.484(4) 0.541(3) 0.008(17) Uiso 1 1 d . . .
H37 H 0.387(6) 0.953(5) 0.406(4) 0.05(3) Uiso 1 1 d . . .
H11 H 0.664(4) 0.460(5) 0.501(3) 0.003(16) Uiso 1 1 d . . .
H48 H 1.221(3) 0.485(3) 0.444(2) 0.028(12) Uiso 1 1 d . . .
H7 H 0.357(3) 0.640(4) 0.673(3) 0.029(13) Uiso 1 1 d . . .
H39 H 0.500(3) 0.689(4) 0.415(3) 0.030(15) Uiso 1 1 d . . .
H23 H 0.709(3) 0.890(4) 0.644(3) 0.025(13) 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 N2 1.988(9) . ?
Fe1 N1 2.013(9) . ?
Fe1 N3 2.061(8) . ?
Fe1 N4 2.077(8) . ?
N1 C2 1.354(14) . ?
N1 C5 1.451(13) . ?
N2 C17 1.440(13) . ?
N2 C3 1.431(12) . ?
N3 C30 1.275(12) . ?
N3 C33 1.453(12) . ?
N4 C31 1.349(13) . ?
N4 C45 1.430(12) . ?
C1 C2 1.506(14) . ?
C2 C3 1.351(14) . ?
C3 C4 1.498(15) . ?
C5 C10 1.419(15) . ?
C5 C6 1.353(15) . ?
C6 C7 1.435(14) . ?
C6 C14 1.612(14) . ?
C7 C8 1.395(15) . ?
C8 C9 1.282(15) . ?
C9 C10 1.418(14) . ?
C10 C11 1.494(16) . ?
C11 C13 1.544(17) . ?
C11 C12 1.583(16) . ?
C14 C16 1.494(15) . ?
C14 C15 1.567(16) . ?
C17 C22 1.434(14) . ?
C17 C18 1.445(15) . ?
C18 C19 1.363(15) . ?
C18 C26 1.489(16) . ?
C19 C20 1.347(16) . ?
C20 C21 1.299(17) . ?
C21 C22 1.380(15) . ?
C22 C23 1.543(16) . ?
C23 C24 1.489(15) . ?
C23 C25 1.556(17) . ?
C26 C27 1.426(17) . ?
C26 C28 1.528(16) . ?
C29 C30 1.526(15) . ?
C30 C31 1.472(13) . ?
C31 C32 1.501(14) . ?
C33 C34 1.378(14) . ?
C33 C38 1.373(14) . ?
C34 C35 1.411(14) . ?
C34 C42 1.503(15) . ?
C35 C36 1.448(16) . ?
C36 C37 1.390(14) . ?
C37 C38 1.415(14) . ?
C38 C39 1.536(15) . ?
C39 C40 1.474(16) . ?
C39 C41 1.663(16) . ?
C42 C43 1.489(15) . ?
C42 C44 1.539(15) . ?
C45 C50 1.460(14) . ?
C45 C46 1.395(15) . ?
C46 C47 1.387(14) . ?
C46 C54 1.529(16) . ?
C47 C48 1.458(15) . ?
C48 C49 1.368(17) . ?
C49 C50 1.352(15) . ?
C50 C51 1.458(15) . ?
C51 C52 1.510(16) . ?
C51 C53 1.583(17) . ?
C54 C55 1.480(17) . ?
C54 C56 1.512(17) . ?
O1S C1S 1.206(14) . ?
O1S C3S 1.725(19) . ?
C1S C2S 1.466(16) . ?
C3S C4S 1.33(2) . ?
