#------------------------------------------------------------------------------
#$Date: 2021-08-30 09:29:47 +0300 (Mon, 30 Aug 2021) $
#$Revision: 268283 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/20/4062039.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_4062039
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C64 H80 Fe4 N8 O2'
_chemical_formula_weight         1216.76
_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                   20.552(3)
_cell_length_b                   19.537(2)
_cell_length_c                   14.2842(16)
_cell_measurement_temperature    203(2)
_cell_volume                     5735.4(13)
_diffrn_ambient_temperature      203(2)
_exptl_crystal_density_diffrn    1.409
_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               4062039
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
Fe1 Fe 0.59628(4) 0.39378(6) 0.24638(14) 0.0364(3) Uani 1 1 d U . .
Fe2 Fe 0.58190(4) 0.58340(6) 0.24623(15) 0.0429(3) Uani 1 1 d U . .
N1 N 0.6133(3) 0.4888(4) 0.1932(5) 0.0385(16) Uani 1 1 d U . .
N2 N 0.6308(3) 0.5670(4) 0.3647(6) 0.0420(19) Uani 1 1 d U . .
N3 N 0.4926(3) 0.6200(4) 0.3023(5) 0.0390(19) Uani 1 1 d U . .
N4 N 0.5669(3) 0.6363(4) 0.1289(6) 0.052(2) Uani 1 1 d U . .
C1 C 0.5870(4) 0.4445(6) 0.1239(7) 0.044(2) Uani 1 1 d U . .
H1A H 0.5473 0.4520 0.0928 0.052 Uiso 1 1 calc R . .
C2 C 0.6282(4) 0.3880(6) 0.1082(7) 0.048(2) Uani 1 1 d U . .
H2A H 0.6217 0.3517 0.0661 0.058 Uiso 1 1 calc R . .
C3 C 0.6813(3) 0.3977(5) 0.1696(7) 0.045(2) Uani 1 1 d U . .
H3A H 0.7172 0.3681 0.1754 0.054 Uiso 1 1 calc R . .
C4 C 0.6723(3) 0.4585(5) 0.2206(6) 0.038(2) Uani 1 1 d U . .
C5 C 0.6047(4) 0.5740(6) 0.4515(8) 0.054(3) Uani 1 1 d U . .
H5A H 0.5688 0.6021 0.4653 0.064 Uiso 1 1 calc R . .
C6 C 0.6366(4) 0.5356(6) 0.5161(7) 0.054(3) Uani 1 1 d U . .
H6A H 0.6280 0.5329 0.5807 0.065 Uiso 1 1 calc R . .
C7 C 0.6856(3) 0.5003(6) 0.4658(7) 0.053(3) Uani 1 1 d U . .
H7A H 0.7161 0.4696 0.4911 0.064 Uiso 1 1 calc R . .
C8 C 0.6807(3) 0.5191(5) 0.3734(7) 0.039(2) Uani 1 1 d U . .
C9 C 0.7175(3) 0.4958(5) 0.2880(6) 0.039(2) Uani 1 1 d U . .
C10 C 0.7462(3) 0.5556(5) 0.2305(9) 0.054(3) Uani 1 1 d U . .
H10A H 0.7115 0.5882 0.2156 0.065 Uiso 1 1 calc R . .
H10B H 0.7635 0.5378 0.1714 0.065 Uiso 1 1 calc R . .
C11 C 0.8011(4) 0.5932(6) 0.2842(8) 0.074(4) Uani 1 1 d U . .
H11A H 0.8180 0.6309 0.2461 0.088 Uiso 1 1 calc R . .
H11B H 0.7839 0.6123 0.3426 0.088 Uiso 1 1 calc R . .
C12 C 0.8562(4) 0.5420(7) 0.3062(8) 0.080(4) Uani 1 1 d U . .
H12A H 0.8745 0.5244 0.2476 0.096 Uiso 1 1 calc R . .
H12B H 0.8910 0.5653 0.3407 0.096 Uiso 1 1 calc R . .
C13 C 0.8297(3) 0.4825(6) 0.3648(8) 0.064(3) Uani 1 1 d U . .
H13A H 0.8138 0.5000 0.4249 0.077 Uiso 1 1 calc R . .
H13B H 0.8648 0.4499 0.3776 0.077 Uiso 1 1 calc R . .
C14 C 0.7742(3) 0.4457(5) 0.3137(7) 0.052(3) Uani 1 1 d U . .
H14A H 0.7573 0.4090 0.3537 0.062 Uiso 1 1 calc R . .
H14B H 0.7912 0.4248 0.2564 0.062 Uiso 1 1 calc R . .
C15 C 0.4499(4) 0.5932(5) 0.3693(7) 0.042(2) Uani 1 1 d U . .
H15A H 0.4546 0.5510 0.4004 0.050 Uiso 1 1 calc R . .
C16 C 0.3982(4) 0.6407(6) 0.3820(7) 0.044(3) Uani 1 1 d U . .
H16A H 0.3630 0.6354 0.4234 0.053 Uiso 1 1 calc R . .
C17 C 0.4084(3) 0.6964(5) 0.3232(7) 0.044(2) Uani 1 1 d U . .
H17A H 0.3813 0.7349 0.3173 0.052 Uiso 1 1 calc R . .
C18 C 0.4669(3) 0.6846(5) 0.2738(6) 0.037(2) Uani 1 1 d U . .
C19 C 0.5743(4) 0.6126(6) 0.0401(9) 0.063(3) Uani 1 1 d U . .
H19A H 0.6003 0.5749 0.0236 0.076 Uiso 1 1 calc R . .
C20 C 0.5384(5) 0.6511(7) -0.0234(8) 0.075(3) Uani 1 1 d U . .
H20A H 0.5344 0.6440 -0.0882 0.090 Uiso 1 1 calc R . .
C21 C 0.5090(4) 0.7035(6) 0.0309(7) 0.064(3) Uani 1 1 d U . .
H21A H 0.4826 0.7389 0.0078 0.077 Uiso 1 1 calc R . .
C22 C 0.5258(4) 0.6937(5) 0.1229(8) 0.050(2) Uani 1 1 d U . .
C23 C 0.5052(4) 0.7312(6) 0.2094(7) 0.047(2) Uani 1 1 d U . .
C24 C 0.4649(4) 0.7960(5) 0.1860(8) 0.053(3) Uani 1 1 d U . .
H24A H 0.4293 0.7832 0.1439 0.063 Uiso 1 1 calc R . .
H24B H 0.4455 0.8136 0.2438 0.063 Uiso 1 1 calc R . .
C25 C 0.5047(5) 0.8535(6) 0.1398(9) 0.077(4) Uani 1 1 d U . .
H25A H 0.5207 0.8378 0.0789 0.092 Uiso 1 1 calc R . .
H25B H 0.4766 0.8933 0.1293 0.092 Uiso 1 1 calc R . .
C26 C 0.5624(5) 0.8746(7) 0.2010(10) 0.095(5) Uani 1 1 d U . .
H26A H 0.5466 0.8940 0.2600 0.114 Uiso 1 1 calc R . .
H26B H 0.5882 0.9096 0.1688 0.114 Uiso 1 1 calc R . .
C27 C 0.6050(4) 0.8108(6) 0.2208(10) 0.082(5) Uani 1 1 d U . .
H27A H 0.6224 0.7930 0.1618 0.099 Uiso 1 1 calc R . .
H27B H 0.6417 0.8237 0.2608 0.099 Uiso 1 1 calc R . .
C28 C 0.5649(3) 0.7556(5) 0.2691(8) 0.055(3) Uani 1 1 d U . .
H28A H 0.5492 0.7733 0.3291 0.066 Uiso 1 1 calc R . .
H28B H 0.5930 0.7162 0.2821 0.066 Uiso 1 1 calc R . .
O1 O 0.2044(9) 0.7533(12) 0.4386(14) 0.251(8) Uani 1 1 d U . .
C29 C 0.2592(11) 0.7275(12) 0.4396(16) 0.220(10) Uani 1 1 d U . .
H29A H 0.2822 0.7402 0.3821 0.263 Uiso 1 1 calc R . .
H29B H 0.2550 0.6776 0.4407 0.263 Uiso 1 1 calc R . .
C30 C 0.2940(10) 0.7476(15) 0.5132(19) 0.249(10) Uani 1 1 d U . .
H30A H 0.3351 0.7675 0.4918 0.299 Uiso 1 1 calc R . .
H30B H 0.3040 0.7080 0.5528 0.299 Uiso 1 1 calc R . .
C31 C 0.2584(9) 0.7976(13) 0.5668(19) 0.241(10) Uani 1 1 d U . .
H31A H 0.2630 0.7908 0.6344 0.289 Uiso 1 1 calc R . .
H31B H 0.2699 0.8447 0.5500 0.289 Uiso 1 1 calc R . .
C32 C 0.2040(9) 0.7805(14) 0.537(2) 0.212(9) Uani 1 1 d U . .
H32B H 0.1751 0.8203 0.5400 0.255 Uiso 1 1 calc R . .
H32A H 0.1861 0.7454 0.5788 0.255 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 N3 2.013(6) 2_665 ?
Fe1 C15 2.012(9) 2_665 ?
Fe1 C1 2.019(10) . ?
Fe1 N1 2.036(8) . ?
Fe1 C4 2.043(9) . ?
Fe1 C18 2.045(8) 2_665 ?
Fe1 C16 2.055(10) 2_665 ?
Fe1 C3 2.065(8) . ?
Fe1 C2 2.083(10) . ?
Fe1 C17 2.077(10) 2_665 ?
Fe2 N4 1.993(8) . ?
Fe2 N2 1.994(8) . ?
Fe2 N1 2.099(8) . ?
Fe2 N3 2.126(6) . ?
N1 C4 1.404(10) . ?
N1 C1 1.421(12) . ?
N2 C5 1.358(12) . ?
N2 C8 1.395(11) . ?
N3 C15 1.400(11) . ?
N3 C18 1.426(11) . ?
N3 Fe1 2.013(6) 2_665 ?
N4 C19 1.359(14) . ?
N4 C22 1.407(11) . ?
C1 C2 1.410(14) . ?
C2 C3 1.414(13) . ?
C3 C4 1.404(13) . ?
C4 C9 1.524(12) . ?
C5 C6 1.359(14) . ?
C6 C7 1.416(12) . ?
C7 C8 1.374(12) . ?
C8 C9 1.505(12) . ?
C9 C10 1.545(13) . ?
C9 C14 1.566(11) . ?
C10 C11 1.550(12) . ?
C11 C12 1.543(16) . ?
C12 C13 1.533(14) . ?
C13 C14 1.531(12) . ?
C15 C16 1.424(13) . ?
C15 Fe1 2.012(9) 2_665 ?
C16 C17 1.390(13) . ?
C16 Fe1 2.055(10) 2_665 ?
C17 C18 1.413(11) . ?
C17 Fe1 2.077(10) 2_665 ?
C18 C23 1.515(12) . ?
C18 Fe1 2.045(8) 2_665 ?
C19 C20 1.390(13) . ?
C20 C21 1.419(15) . ?
C21 C22 1.372(13) . ?
C22 C23 1.498(14) . ?
C23 C24 1.550(13) . ?
C23 C28 1.568(11) . ?
C24 C25 1.537(13) . ?
C25 C26 1.528(14) . ?
C26 C27 1.549(16) . ?
C27 C28 1.522(13) . ?
O1 C29 1.23(2) . ?
O1 C32 1.51(2) . ?
C29 C30 1.33(2) . ?
C30 C31 1.44(2) . ?
C30 C32 1.99(2) . ?
C31 C32 1.24(2) . ?
