#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:58:41 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179042 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/04/4300408.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_4300408
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic0511468
_journal_year                    2006
_chemical_formula_sum            'C32 H32 Fe2 Mn N12 O10'
_chemical_formula_weight         911.34
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.472(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.5338(4)
_cell_length_b                   26.2245(8)
_cell_length_c                   29.4515(9)
_cell_measurement_temperature    293(2)
_cell_volume                     11714.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.550
_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      'C 2/c'
_cod_database_code               4300408
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.88708(3) 0.366800(16) -0.090234(15) 0.03592(12) Uani 1 1 d . . .
Fe2 Fe 0.76229(3) 0.389687(16) 0.245669(14) 0.03424(11) Uani 1 1 d . . .
Fe3 Fe 0.09157(3) 0.123287(17) 0.089997(14) 0.03530(11) Uani 1 1 d . . .
Mn1 Mn 0.84592(3) 0.377747(18) 0.082571(15) 0.03631(12) Uani 1 1 d . . .
Mn2 Mn 0.0000 0.13854(3) 0.2500 0.03783(16) Uani 1 2 d S . .
C1 C 0.7143(3) 0.41723(13) -0.12872(11) 0.0481(8) Uani 1 1 d . . .
H1 H 0.6890 0.3849 -0.1322 0.058 Uiso 1 1 calc R . .
C2 C 0.6618(3) 0.45939(15) -0.14232(13) 0.0568(9) Uani 1 1 d . . .
H2 H 0.6025 0.4553 -0.1563 0.068 Uiso 1 1 calc R . .
C3 C 0.6972(3) 0.50706(15) -0.13510(14) 0.0599(10) Uani 1 1 d . . .
H3 H 0.6616 0.5355 -0.1436 0.072 Uiso 1 1 calc R . .
C4 C 0.7855(3) 0.51338(15) -0.11522(13) 0.0580(10) Uani 1 1 d . . .
H4 H 0.8105 0.5456 -0.1094 0.070 Uiso 1 1 calc R . .
C5 C 0.8355(3) 0.46905(12) -0.10426(12) 0.0461(8) Uani 1 1 d . . .
C6 C 0.9337(2) 0.47065(13) -0.08450(12) 0.0473(8) Uani 1 1 d . . .
C7 C 1.0564(2) 0.41040(14) -0.06490(12) 0.0485(8) Uani 1 1 d . . .
C8 C 1.0683(2) 0.35465(14) -0.06011(12) 0.0473(8) Uani 1 1 d . . .
C9 C 1.1499(3) 0.33191(15) -0.04880(13) 0.0542(9) Uani 1 1 d . . .
H9 H 1.2005 0.3520 -0.0438 0.065 Uiso 1 1 calc R . .
C10 C 1.1573(3) 0.27969(16) -0.04485(13) 0.0581(10) Uani 1 1 d . . .
H10 H 1.2122 0.2639 -0.0379 0.070 Uiso 1 1 calc R . .
C11 C 1.0829(3) 0.25250(16) -0.05127(13) 0.0569(10) Uani 1 1 d . . .
H11 H 1.0858 0.2172 -0.0485 0.068 Uiso 1 1 calc R . .
C12 C 1.0027(3) 0.27607(14) -0.06183(12) 0.0533(9) Uani 1 1 d . . .
H12 H 0.9521 0.2563 -0.0651 0.064 Uiso 1 1 calc R . .
C13 C 0.9066(2) 0.35558(12) -0.15243(11) 0.0428(7) Uani 1 1 d . . .
C14 C 0.8058(3) 0.30940(13) -0.10203(12) 0.0481(8) Uani 1 1 d . . .
C15 C 0.8614(2) 0.36880(12) -0.02795(11) 0.0392(7) Uani 1 1 d . . .
C16 C 0.6430(3) 0.30345(13) 0.20692(14) 0.0539(9) Uani 1 1 d . . .
H16 H 0.6896 0.2813 0.2179 0.065 Uiso 1 1 calc R . .
C17 C 0.5642(3) 0.28404(15) 0.18395(16) 0.0638(11) Uani 1 1 d . . .
H17 H 0.5581 0.2491 0.1787 0.077 Uiso 1 1 calc R . .
C18 C 0.4949(3) 0.31554(15) 0.16875(16) 0.0642(11) Uani 1 1 d . . .
H18 H 0.4409 0.3024 0.1532 0.077 Uiso 1 1 calc R . .
C19 C 0.5051(3) 0.36699(15) 0.17656(15) 0.0595(10) Uani 1 1 d . . .
H19 H 0.4581 0.3891 0.1665 0.071 Uiso 1 1 calc R . .
C20 C 0.5851(2) 0.38527(13) 0.19925(12) 0.0434(7) Uani 1 1 d . . .
C21 C 0.6032(2) 0.44084(12) 0.20844(11) 0.0409(7) Uani 1 1 d . . .
C22 C 0.7264(2) 0.49503(12) 0.24215(11) 0.0395(7) Uani 1 1 d . . .
C23 C 0.8220(2) 0.48985(11) 0.26565(10) 0.0364(6) Uani 1 1 d . . .
C24 C 0.8741(2) 0.53056(13) 0.28036(12) 0.0467(8) Uani 1 1 d . . .
H24 H 0.8521 0.5636 0.2754 0.056 Uiso 1 1 calc R . .
C25 C 0.9612(3) 0.52208(14) 0.30309(12) 0.0502(8) Uani 1 1 d . . .
H25 H 0.9985 0.5495 0.3132 0.060 Uiso 1 1 calc R . .
C26 C 0.9918(3) 0.47263(13) 0.31044(12) 0.0483(8) Uani 1 1 d . . .
H26 H 1.0496 0.4663 0.3260 0.058 Uiso 1 1 calc R . .
C27 C 0.9359(2) 0.43318(13) 0.29451(11) 0.0446(8) Uani 1 1 d . . .
H27 H 0.9569 0.4000 0.2991 0.054 Uiso 1 1 calc R . .
C28 C 0.8370(2) 0.32916(12) 0.26032(11) 0.0398(7) Uani 1 1 d . . .
C29 C 0.7324(2) 0.37647(11) 0.30583(11) 0.0393(7) Uani 1 1 d . . .
C30 C 0.8027(2) 0.39054(12) 0.18739(11) 0.0390(7) Uani 1 1 d . . .
C31 C 0.9366(3) 0.28287(17) 0.14241(16) 0.0745(13) Uani 1 1 d . . .
H31A H 0.9872 0.3047 0.1459 0.112 Uiso 1 1 calc R . .
H31B H 0.9539 0.2482 0.1389 0.112 Uiso 1 1 calc R . .
H31C H 0.9117 0.2857 0.1695 0.112 Uiso 1 1 calc R . .
C32 C 0.6364(3) 0.35244(18) 0.08131(16) 0.0695(11) Uani 1 1 d . . .
H32A H 0.6462 0.3241 0.1024 0.104 Uiso 1 1 calc R . .
H32B H 0.5820 0.3475 0.0590 0.104 Uiso 1 1 calc R . .
H32C H 0.6331 0.3833 0.0984 0.104 Uiso 1 1 calc R . .
C33 C -0.0819(2) 0.08441(14) 0.03851(12) 0.0475(8) Uani 1 1 d . . .
H33 H -0.0981 0.1183 0.0328 0.057 Uiso 1 1 calc R . .
C34 C -0.1421(3) 0.04682(15) 0.02115(13) 0.0536(9) Uani 1 1 d . . .
H34 H -0.1980 0.0549 0.0039 0.064 Uiso 1 1 calc R . .
C35 C -0.1168(3) -0.00305(15) 0.03020(14) 0.0585(10) Uani 1 1 d . . .
H35 H -0.1559 -0.0293 0.0191 0.070 Uiso 1 1 calc R . .
C36 C -0.0335(3) -0.01422(14) 0.05575(13) 0.0529(9) Uani 1 1 d . . .
H36 H -0.0162 -0.0479 0.0622 0.064 Uiso 1 1 calc R . .
C37 C 0.0232(2) 0.02479(12) 0.07142(11) 0.0433(7) Uani 1 1 d . . .
C38 C 0.1164(2) 0.01715(12) 0.09796(12) 0.0456(8) Uani 1 1 d . . .
C39 C 0.2416(2) 0.06934(13) 0.13577(11) 0.0434(7) Uani 1 1 d . . .
C40 C 0.2617(2) 0.12390(13) 0.14523(11) 0.0413(7) Uani 1 1 d . . .
C41 C 0.3399(3) 0.14011(15) 0.17290(13) 0.0537(9) Uani 1 1 d . . .
H41 H 0.3829 0.1164 0.1857 0.064 Uiso 1 1 calc R . .
C42 C 0.3548(3) 0.19088(16) 0.18156(15) 0.0621(10) Uani 1 1 d . . .
H42 H 0.4074 0.2023 0.2002 0.075 Uiso 1 1 calc R . .
C43 C 0.2895(3) 0.22475(16) 0.16185(14) 0.0579(10) Uani 1 1 d . . .
H43 H 0.2967 0.2595 0.1677 0.070 Uiso 1 1 calc R . .
C44 C 0.2127(3) 0.20649(14) 0.13312(13) 0.0509(8) Uani 1 1 d . . .
H44 H 0.1696 0.2295 0.1191 0.061 Uiso 1 1 calc R . .
C45 C 0.1263(2) 0.12614(12) 0.03045(11) 0.0402(7) Uani 1 1 d . . .
C46 C 0.0307(2) 0.18581(12) 0.06687(12) 0.0458(8) Uani 1 1 d . . .
C47 C 0.0405(2) 0.13078(12) 0.14485(10) 0.0394(7) Uani 1 1 d . . .
C48 C -0.2005(3) 0.17149(18) 0.23686(19) 0.0755(13) Uani 1 1 d . . .
H48A H -0.1871 0.1828 0.2686 0.113 Uiso 1 1 calc R . .
H48B H -0.2606 0.1601 0.2287 0.113 Uiso 1 1 calc R . .
H48C H -0.1922 0.1991 0.2169 0.113 Uiso 1 1 calc R . .
N1 N 0.80060(19) 0.42163(10) -0.11069(8) 0.0393(6) Uani 1 1 d . . .
N2 N 0.96772(19) 0.42242(10) -0.07806(10) 0.0445(6) Uani 1 1 d . . .
N3 N 0.99410(19) 0.32678(11) -0.06760(9) 0.0428(6) Uani 1 1 d . . .
N4 N 0.9247(2) 0.34876(12) -0.18804(11) 0.0576(8) Uani 1 1 d . . .
N5 N 0.7587(3) 0.27524(14) -0.10815(13) 0.0695(10) Uani 1 1 d . . .
N6 N 0.8487(2) 0.37049(11) 0.00886(10) 0.0482(7) Uani 1 1 d . . .
N7 N 0.65512(19) 0.35375(10) 0.21420(10) 0.0427(6) Uani 1 1 d . . .
N8 N 0.68897(17) 0.44804(9) 0.23086(9) 0.0378(6) Uani 1 1 d . . .
N9 N 0.85138(18) 0.44064(10) 0.27241(8) 0.0369(6) Uani 1 1 d . . .
N10 N 0.8800(2) 0.29373(12) 0.26813(12) 0.0575(8) Uani 1 1 d . . .
N11 N 0.7132(2) 0.36771(13) 0.34018(10) 0.0561(8) Uani 1 1 d . . .
N12 N 0.8251(2) 0.38980(11) 0.15342(10) 0.0448(6) Uani 1 1 d . . .
N13 N -0.00101(18) 0.07386(10) 0.06325(9) 0.0379(6) Uani 1 1 d . . .
N14 N 0.15631(18) 0.06322(10) 0.11056(9) 0.0391(6) Uani 1 1 d . . .
N15 N 0.19939(19) 0.15689(10) 0.12521(9) 0.0413(6) Uani 1 1 d . . .
N16 N -0.0008(3) 0.22338(12) 0.05251(13) 0.0663(9) Uani 1 1 d . . .
N17 N 0.0115(2) 0.13504(11) 0.17722(10) 0.0473(7) Uani 1 1 d . . .
N18 N 0.1428(2) 0.12875(12) -0.00597(10) 0.0554(8) Uani 1 1 d . . .
O1 O 0.9750(2) 0.51010(10) -0.07663(11) 0.0707(8) Uani 1 1 d . . .
O2 O 1.1168(2) 0.44044(12) -0.05843(13) 0.0815(10) Uani 1 1 d . . .
O3 O 0.54511(18) 0.47241(10) 0.19773(10) 0.0618(7) Uani 1 1 d . . .
O4 O 0.69025(17) 0.53648(9) 0.23567(9) 0.0530(6) Uani 1 1 d . . .
O5 O 0.98647(15) 0.39056(9) 0.09812(8) 0.0468(6) Uani 1 1 d . . .
H5B H 1.0007 0.4058 0.0754 0.070 Uiso 1 1 d R . .
H5C H 1.0007 0.4089 0.1224 0.070 Uiso 1 1 d R . .
O6 O 0.82149(17) 0.46096(9) 0.07507(9) 0.0512(6) Uani 1 1 d . . .
H6A H 0.8700 0.4768 0.0837 0.077 Uiso 1 1 d R . .
H6C H 0.7861 0.4698 0.0920 0.077 Uiso 1 1 d R . .
O7 O 0.87232(17) 0.29786(8) 0.10214(8) 0.0483(6) Uani 1 1 d . . .
H7A H 0.8432 0.2749 0.0850 0.058 Uiso 1 1 d R . .
O8 O 0.70650(16) 0.35591(11) 0.05796(9) 0.0556(6) Uani 1 1 d . . .
H8B H 0.7074 0.3277 0.0438 0.067 Uiso 1 1 d R . .
O9 O 0.1468(2) -0.02474(10) 0.10705(11) 0.0703(8) Uani 1 1 d . . .
O10 O 0.29423(18) 0.03521(10) 0.14939(9) 0.0588(7) Uani 1 1 d . . .
O11 O 0.0000 0.05431(12) 0.2500 0.0489(8) Uani 1 2 d S . .
H11A H 0.0528 0.0435 0.2567 0.073 Uiso 0.50 1 d PR . .
H11B H -0.0275 0.0435 0.2701 0.073 Uiso 0.50 1 d PR . .
O12 O 0.0000 0.22015(12) 0.2500 0.0505(8) Uani 1 2 d S . .
H12C H -0.0455 0.2334 0.2568 0.061 Uiso 0.50 1 d PR . .
H12B H 0.0074 0.2280 0.2231 0.061 Uiso 0.50 1 d PR . .
O13 O -0.14454(17) 0.13130(9) 0.23161(10) 0.0540(6) Uani 1 1 d . . .
H13A H -0.1692 0.1004 0.2199 0.065 Uiso 1 1 calc R . .
O14 O 0.7489(2) 0.32999(14) 0.43221(11) 0.0872(10) Uani 1 1 d . . .
H14B H 0.7619 0.3487 0.4111 0.131 Uiso 1 1 d R . .
H14C H 0.7396 0.3487 0.4543 0.131 Uiso 1 1 d R . .
O15 O 0.8222(3) 0.2581(2) 0.9950(2) 0.159(2) Uani 1 1 d . . .
H15B H 0.8505 0.2737 0.9775 0.239 Uiso 1 1 d R . .
H15C H 0.8578 0.2404 1.0149 0.239 Uiso 1 1 d R . .
O16 O 0.0704(2) 0.32746(14) 0.05337(15) 0.1001(12) Uani 1 1 d . . .
H16A H 0.0145 0.3250 0.0470 0.150 Uiso 1 1 d R . .
H16C H 0.0923 0.3031 0.0406 0.150 Uiso 1 1 d 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 N2 1.906(3) . ?
Fe1 C13 1.943(3) . ?
Fe1 C14 1.947(3) . ?
Fe1 N3 1.957(3) . ?
Fe1 C15 1.961(3) . ?
Fe1 N1 1.971(3) . ?
Fe2 N8 1.901(3) . ?
Fe2 C30 1.951(3) . ?
Fe2 C29 1.957(3) . ?
Fe2 C28 1.959(3) . ?
Fe2 N9 1.962(3) . ?
Fe2 N7 1.963(3) . ?
Fe3 N14 1.896(3) . ?
Fe3 C46 1.941(3) . ?
Fe3 C45 1.945(3) . ?
Fe3 C47 1.958(3) . ?
Fe3 N13 1.970(3) . ?
Fe3 N15 1.977(3) . ?
Mn1 O5 2.158(2) . ?
Mn1 O7 2.188(2) . ?
Mn1 N6 2.189(3) . ?
Mn1 N12 2.202(3) . ?
Mn1 O8 2.206(3) . ?
Mn1 O6 2.218(2) . ?
Mn2 O12 2.140(3) . ?
Mn2 N17 2.191(3) 2 ?
Mn2 N17 2.191(3) . ?
Mn2 O13 2.201(3) . ?
Mn2 O13 2.201(3) 2 ?
Mn2 O11 2.209(3) . ?
C1 N1 1.336(5) . ?
C1 C2 1.381(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.364(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.354(4) . ?
C5 C6 1.511(5) . ?
C6 O1 1.213(4) . ?
C6 N2 1.368(4) . ?
C7 O2 1.209(4) . ?
C7 N2 1.384(5) . ?
C7 C8 1.477(5) . ?
C8 N3 1.343(5) . ?
C8 C9 1.375(5) . ?
C9 C10 1.377(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.336(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.365(5) . ?
C11 H11 0.9300 . ?
C12 N3 1.344(4) . ?
C12 H12 0.9300 . ?
C13 N4 1.157(4) . ?
C14 N5 1.146(5) . ?
C15 N6 1.144(4) . ?
C16 N7 1.343(4) . ?
C16 C17 1.362(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.355(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(5) . ?
C19 H19 0.9300 . ?
C20 N7 1.361(4) . ?
C20 C21 1.498(4) . ?
C21 O3 1.216(4) . ?
C21 N8 1.366(4) . ?
C22 O4 1.219(4) . ?
C22 N8 1.372(4) . ?
C22 C23 1.503(5) . ?
C23 C24 1.353(4) . ?
C23 N9 1.369(4) . ?
C24 C25 1.392(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(5) . ?
C26 H26 0.9300 . ?
C27 N9 1.347(4) . ?
C27 H27 0.9300 . ?
C28 N10 1.138(4) . ?
C29 N11 1.138(4) . ?
C30 N12 1.128(4) . ?
C31 O7 1.430(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O8 1.412(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 N13 1.338(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.363(5) . ?
C36 H36 0.9300 . ?
C37 N13 1.348(4) . ?
C37 C38 1.503(5) . ?
C38 O9 1.203(4) . ?
C38 N14 1.372(4) . ?
C39 O10 1.220(4) . ?
C39 N14 1.381(4) . ?
C39 C40 1.478(5) . ?
C40 N15 1.337(4) . ?
C40 C41 1.376(5) . ?
C41 C42 1.366(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9300 . ?
C44 N15 1.330(4) . ?
C44 H44 0.9300 . ?
C45 N18 1.157(4) . ?
C46 N16 1.140(4) . ?
C47 N17 1.144(4) . ?
C48 O13 1.395(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
O5 H5B 0.8501 . ?
O5 H5C 0.8502 . ?
O6 H6A 0.8499 . ?
O6 H6C 0.8501 . ?
O7 H7A 0.8500 . ?
O8 H8B 0.8501 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8501 . ?
O12 H12C 0.8499 . ?
O12 H12B 0.8499 . ?
O13 H13A 0.9300 . ?
O14 H14B 0.8501 . ?
O14 H14C 0.8503 . ?
O15 H15B 0.8497 . ?
O15 H15C 0.8500 . ?
O16 H16A 0.8500 . ?
O16 H16C 0.8498 . ?
