#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062040.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_4062040
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C64 H80 Co2 Fe2 N8 O2'
_chemical_formula_weight         1222.92
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A e a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7800(14)
_cell_length_b                   19.5453(13)
_cell_length_c                   14.2942(10)
_cell_measurement_temperature    223(2)
_cell_volume                     5805.6(7)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.399
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

2021-08-27
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_sg_symbol_H-M   'A b a 2'
_cod_database_code               4062040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
Fe Fe 0.593323(14) 0.397074(15) 0.24611(4) 0.03375(8) Uani 1 1 d U . .
Co Co 0.582372(14) 0.585267(15) 0.24644(4) 0.03747(9) Uani 1 1 d U . .
N1 N 0.61007(11) 0.49088(11) 0.19282(16) 0.0362(5) Uani 1 1 d U . .
N2 N 0.63167(11) 0.57080(12) 0.36173(18) 0.0438(5) Uani 1 1 d U . .
N3 N 0.49494(10) 0.61775(11) 0.30112(16) 0.0360(5) Uani 1 1 d U . .
N4 N 0.57147(12) 0.63929(13) 0.13215(19) 0.0483(6) Uani 1 1 d U . .
C1 C 0.58264(14) 0.44883(15) 0.1242(2) 0.0419(6) Uani 1 1 d U . .
H1A H 0.5433 0.4572 0.0937 0.050 Uiso 1 1 calc R . .
C2 C 0.62330(16) 0.39170(17) 0.1078(2) 0.0469(7) Uani 1 1 d U . .
H2A H 0.6159 0.3557 0.0655 0.056 Uiso 1 1 calc R . .
C3 C 0.67700(14) 0.39934(15) 0.1672(2) 0.0449(6) Uani 1 1 d U . .
H3A H 0.7120 0.3691 0.1715 0.054 Uiso 1 1 calc R . .
C4 C 0.66893(12) 0.46086(13) 0.21947(18) 0.0382(6) Uani 1 1 d U . .
C5 C 0.60654(16) 0.58121(19) 0.4498(2) 0.0532(8) Uani 1 1 d U . .
H5A H 0.5727 0.6115 0.4638 0.064 Uiso 1 1 calc R . .
C6 C 0.63804(16) 0.5410(2) 0.5148(2) 0.0603(9) Uani 1 1 d U . .
H6A H 0.6298 0.5385 0.5794 0.072 Uiso 1 1 calc R . .
C7 C 0.68551(15) 0.50399(17) 0.4639(2) 0.0510(7) Uani 1 1 d U . .
H7A H 0.7150 0.4724 0.4887 0.061 Uiso 1 1 calc R . .
C8 C 0.68007(12) 0.52319(14) 0.3713(2) 0.0417(6) Uani 1 1 d U . .
C9 C 0.71509(12) 0.49709(14) 0.2854(2) 0.0407(6) Uani 1 1 d U . .
C10 C 0.74481(14) 0.55722(15) 0.2274(3) 0.0525(9) Uani 1 1 d U . .
H10A H 0.7603 0.5395 0.1674 0.063 Uiso 1 1 calc R . .
H10B H 0.7113 0.5912 0.2144 0.063 Uiso 1 1 calc R . .
C11 C 0.80060(17) 0.59204(19) 0.2789(3) 0.0712(11) Uani 1 1 d U . .
H11A H 0.8183 0.6286 0.2395 0.085 Uiso 1 1 calc R . .
H11B H 0.7845 0.6129 0.3367 0.085 Uiso 1 1 calc R . .
C12 C 0.85396(16) 0.5409(2) 0.3026(3) 0.0736(11) Uani 1 1 d U . .
H12A H 0.8883 0.5643 0.3372 0.088 Uiso 1 1 calc R . .
H12B H 0.8724 0.5226 0.2447 0.088 Uiso 1 1 calc R . .
C13 C 0.82695(16) 0.4820(2) 0.3620(3) 0.0633(9) Uani 1 1 d U . .
H13A H 0.8609 0.4482 0.3733 0.076 Uiso 1 1 calc R . .
H13B H 0.8127 0.4998 0.4227 0.076 Uiso 1 1 calc R . .
C14 C 0.77034(13) 0.44766(16) 0.3124(2) 0.0497(7) Uani 1 1 d U . .
H14A H 0.7530 0.4119 0.3533 0.060 Uiso 1 1 calc R . .
H14B H 0.7863 0.4254 0.2555 0.060 Uiso 1 1 calc R . .
C15 C 0.45387(13) 0.59012(14) 0.3682(2) 0.0394(6) Uani 1 1 d U . .
H15A H 0.4600 0.5479 0.3983 0.047 Uiso 1 1 calc R . .
C16 C 0.40149(14) 0.63512(16) 0.3842(2) 0.0455(7) Uani 1 1 d U . .
H16A H 0.3672 0.6281 0.4260 0.055 Uiso 1 1 calc R . .
C17 C 0.41058(13) 0.69208(15) 0.3258(2) 0.0445(6) Uani 1 1 d U . .
H17A H 0.3833 0.7303 0.3213 0.053 Uiso 1 1 calc R . .
C18 C 0.46845(12) 0.68149(13) 0.27456(19) 0.0389(6) Uani 1 1 d U . .
C19 C 0.58076(19) 0.61546(19) 0.0430(3) 0.0631(10) Uani 1 1 d U . .
H19A H 0.6072 0.5781 0.0272 0.076 Uiso 1 1 calc R . .
C20 C 0.5459(2) 0.6539(2) -0.0205(3) 0.0741(12) Uani 1 1 d U . .
H20A H 0.5444 0.6479 -0.0857 0.089 Uiso 1 1 calc R . .
C21 C 0.51327(18) 0.70398(18) 0.0322(3) 0.0629(9) Uani 1 1 d U . .
H21A H 0.4857 0.7379 0.0084 0.076 Uiso 1 1 calc R . .
C22 C 0.52901(14) 0.69416(15) 0.1249(2) 0.0469(7) Uani 1 1 d U . .
C23 C 0.50630(13) 0.73059(14) 0.2116(2) 0.0439(6) Uani 1 1 d U . .
C24 C 0.46339(16) 0.79331(14) 0.1875(2) 0.0518(7) Uani 1 1 d U . .
H24A H 0.4296 0.7788 0.1440 0.062 Uiso 1 1 calc R . .
H24B H 0.4424 0.8094 0.2448 0.062 Uiso 1 1 calc R . .
C25 C 0.5007(2) 0.85255(18) 0.1438(4) 0.0740(11) Uani 1 1 d U . .
H25A H 0.4716 0.8913 0.1341 0.089 Uiso 1 1 calc R . .
H25B H 0.5172 0.8384 0.0826 0.089 Uiso 1 1 calc R . .
C26 C 0.5571(2) 0.8753(2) 0.2058(4) 0.0884(15) Uani 1 1 d U . .
H26A H 0.5818 0.9110 0.1739 0.106 Uiso 1 1 calc R . .
H26B H 0.5406 0.8942 0.2646 0.106 Uiso 1 1 calc R . .
C27 C 0.60094(17) 0.81382(18) 0.2265(4) 0.0828(15) Uani 1 1 d U . .
H27A H 0.6199 0.7971 0.1681 0.099 Uiso 1 1 calc R . .
H27B H 0.6360 0.8282 0.2680 0.099 Uiso 1 1 calc R . .
C28 C 0.56301(15) 0.75657(15) 0.2727(2) 0.0540(9) Uani 1 1 d U . .
H28A H 0.5460 0.7729 0.3326 0.065 Uiso 1 1 calc R . .
H28B H 0.5921 0.7183 0.2857 0.065 Uiso 1 1 calc R . .
O1 O 0.2060(5) 0.7497(6) 0.4399(8) 0.289(5) Uani 1 1 d U . .
C29 C 0.2613(6) 0.7217(6) 0.4446(8) 0.268(7) Uani 1 1 d U . .
H29A H 0.2875 0.7383 0.3922 0.322 Uiso 1 1 calc R . .
H29B H 0.2561 0.6722 0.4369 0.322 Uiso 1 1 calc R . .
C30 C 0.2931(5) 0.7333(8) 0.5239(8) 0.288(7) Uani 1 1 d U . .
H30A H 0.3363 0.7505 0.5100 0.346 Uiso 1 1 calc R . .
H30B H 0.2973 0.6906 0.5594 0.346 Uiso 1 1 calc R . .
C31 C 0.2588(4) 0.7818(7) 0.5766(11) 0.268(6) Uani 1 1 d U . .
H31A H 0.2546 0.7676 0.6420 0.322 Uiso 1 1 calc R . .
H31B H 0.2795 0.8269 0.5740 0.322 Uiso 1 1 calc R . .
C32 C 0.2086(5) 0.7822(8) 0.5384(10) 0.245(6) Uani 1 1 d U . .
H32B H 0.1942 0.8298 0.5333 0.294 Uiso 1 1 calc R . .
H32A H 0.1775 0.7582 0.5783 0.294 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
Fe N3 2.016(2) 2_665 ?
Fe C15 2.017(3) 2_665 ?
Fe N1 2.016(2) . ?
Fe C1 2.027(3) . ?
Fe C4 2.041(3) . ?
Fe C18 2.042(3) 2_665 ?
Fe C3 2.073(3) . ?
Fe C16 2.074(3) 2_665 ?
Fe C2 2.076(3) . ?
Fe C17 2.083(3) 2_665 ?
Co N4 1.958(3) . ?
Co N2 1.961(3) . ?
Co N1 2.079(2) . ?
Co N3 2.077(2) . ?
N1 C1 1.401(4) . ?
N1 C4 1.409(3) . ?
N2 C8 1.377(3) . ?
N2 C5 1.378(4) . ?
N3 C15 1.392(4) . ?
N3 C18 1.414(3) . ?
N3 Fe 2.016(2) 2_665 ?
N4 C19 1.371(5) . ?
N4 C22 1.393(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.410(5) . ?
C3 C4 1.426(4) . ?
C4 C9 1.520(4) . ?
C5 C6 1.382(5) . ?
C6 C7 1.423(5) . ?
C7 C8 1.380(5) . ?
C8 C9 1.516(4) . ?
C9 C14 1.550(4) . ?
C9 C10 1.565(4) . ?
C10 C11 1.532(5) . ?
C11 C12 1.530(6) . ?
C12 C13 1.537(5) . ?
C13 C14 1.529(5) . ?
C15 C16 1.418(4) . ?
C15 Fe 2.017(3) 2_665 ?
C16 C17 1.404(5) . ?
C16 Fe 2.074(3) 2_665 ?
C17 C18 1.423(4) . ?
C17 Fe 2.083(3) 2_665 ?
C18 C23 1.533(4) . ?
C18 Fe 2.042(3) 2_665 ?
C19 C20 1.383(5) . ?
C20 C21 1.410(5) . ?
C21 C22 1.378(5) . ?
C22 C23 1.505(4) . ?
C23 C28 1.552(4) . ?
C23 C24 1.554(4) . ?
C24 C25 1.527(5) . ?
C25 C26 1.534(6) . ?
C26 C27 1.537(6) . ?
C27 C28 1.519(5) . ?
O1 C29 1.275(12) . ?
O1 C32 1.545(12) . ?
C29 C30 1.331(12) . ?
C30 C31 1.405(11) . ?
C31 C32 1.178(13) . ?
