#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300509.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_4300509
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051471v
_journal_year                    2006
_chemical_formula_sum            'C112 H100 Fe2 N2 O9'
_chemical_formula_weight         1729.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.140(3)
_cell_angle_beta                 91.959(4)
_cell_angle_gamma                93.572(4)
_cell_formula_units_Z            2
_cell_length_a                   14.516(3)
_cell_length_b                   17.236(4)
_cell_length_c                   20.031(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4517.8(18)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.271
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4300509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.775964(17) 0.414385(15) 0.208173(13) 0.02065(7) Uani 1 1 d . . .
Fe2 Fe 0.738743(17) 0.580487(15) 0.300810(13) 0.02137(7) Uani 1 1 d . . .
N1 N 0.79967(10) 0.28996(9) 0.13435(8) 0.0252(3) Uani 1 1 d . . .
N2 N 0.71063(11) 0.70256(9) 0.37827(8) 0.0262(3) Uani 1 1 d . . .
O1 O 0.71748(9) 0.44973(8) 0.12678(7) 0.0264(3) Uani 1 1 d . . .
O2 O 0.89479(8) 0.48184(8) 0.20704(7) 0.0242(3) Uani 1 1 d . . .
O3 O 0.82566(8) 0.40895(8) 0.30745(6) 0.0244(3) Uani 1 1 d . . .
O4 O 0.64823(8) 0.39072(8) 0.23743(7) 0.0246(3) Uani 1 1 d . . .
O5 O 0.73317(9) 0.58991(8) 0.20348(7) 0.0260(3) Uani 1 1 d . . .
O6 O 0.88572(8) 0.60476(8) 0.30745(7) 0.0255(3) Uani 1 1 d . . .
O7 O 0.75793(8) 0.52882(8) 0.37334(7) 0.0243(3) Uani 1 1 d . . .
O8 O 0.60027(8) 0.52299(8) 0.27957(7) 0.0256(3) Uani 1 1 d . . .
C1 C 0.8353(2) 0.27017(15) 0.07038(15) 0.0678(9) Uani 1 1 d . . .
H1A H 0.8503 0.3150 0.0559 0.081 Uiso 1 1 calc R . .
C2 C 0.8521(2) 0.18750(15) 0.02329(15) 0.0712(10) Uani 1 1 d . . .
H2A H 0.8797 0.1770 -0.0217 0.085 Uiso 1 1 calc R . .
C3 C 0.82960(14) 0.12072(12) 0.04046(11) 0.0318(4) Uani 1 1 d . . .
C4 C 0.7922(2) 0.14152(14) 0.10654(14) 0.0618(8) Uani 1 1 d . . .
H4A H 0.7751 0.0977 0.1218 0.074 Uiso 1 1 calc R . .
C5 C 0.7788(2) 0.22632(14) 0.15164(14) 0.0585(8) Uani 1 1 d . . .
H5A H 0.7531 0.2389 0.1977 0.070 Uiso 1 1 calc R . .
C6 C 0.84723(18) 0.02908(13) -0.01145(13) 0.0457(6) Uani 1 1 d . . .
H6A H 0.8143 0.0142 -0.0600 0.055 Uiso 1 1 calc R . .
H6B H 0.9142 0.0270 -0.0190 0.055 Uiso 1 1 calc R . .
C7 C 0.81772(15) -0.03835(12) 0.01446(12) 0.0375(5) Uani 1 1 d . . .
C8 C 0.73423(16) -0.08819(14) -0.01122(13) 0.0437(5) Uani 1 1 d . . .
H8A H 0.6948 -0.0799 -0.0461 0.052 Uiso 1 1 calc R . .
C9 C 0.70734(17) -0.14966(15) 0.01302(14) 0.0472(6) Uani 1 1 d . . .
H9A H 0.6500 -0.1833 -0.0053 0.057 Uiso 1 1 calc R . .
C10 C 0.76329(17) -0.16210(14) 0.06353(14) 0.0465(6) Uani 1 1 d . . .
H10A H 0.7453 -0.2048 0.0798 0.056 Uiso 1 1 calc R . .
C11 C 0.84534(17) -0.11252(14) 0.09046(15) 0.0491(6) Uani 1 1 d . . .
H11A H 0.8837 -0.1202 0.1262 0.059 Uiso 1 1 calc R . .
C12 C 0.87256(16) -0.05163(14) 0.06596(14) 0.0467(6) Uani 1 1 d . . .
H12A H 0.9300 -0.0182 0.0847 0.056 Uiso 1 1 calc R . .
C13 C 0.62761(14) 0.71744(12) 0.40525(11) 0.0336(4) Uani 1 1 d . . .
H13A H 0.5796 0.6721 0.3869 0.040 Uiso 1 1 calc R . .
C14 C 0.60881(15) 0.79667(12) 0.45898(12) 0.0361(5) Uani 1 1 d . . .
H14A H 0.5490 0.8048 0.4773 0.043 Uiso 1 1 calc R . .
C15 C 0.67717(14) 0.86376(12) 0.48581(11) 0.0308(4) Uani 1 1 d . . .
C16 C 0.76306(15) 0.84728(13) 0.45751(12) 0.0383(5) Uani 1 1 d . . .
H16A H 0.8121 0.8916 0.4745 0.046 Uiso 1 1 calc R . .
C17 C 0.77755(14) 0.76689(12) 0.40491(12) 0.0340(4) Uani 1 1 d . . .
H17A H 0.8373 0.7566 0.3868 0.041 Uiso 1 1 calc R . .
C18 C 0.65939(17) 0.95221(12) 0.54265(12) 0.0387(5) Uani 1 1 d . . .
H18A H 0.7044 0.9698 0.5858 0.046 Uiso 1 1 calc R . .
H18B H 0.5965 0.9503 0.5598 0.046 Uiso 1 1 calc R . .
C19 C 0.66780(15) 1.01788(12) 0.51112(11) 0.0344(5) Uani 1 1 d . . .
C20 C 0.60807(17) 1.01166(15) 0.45376(14) 0.0474(6) Uani 1 1 d . . .
H20A H 0.5599 0.9665 0.4347 0.057 Uiso 1 1 calc R . .
C21 C 0.61740(18) 1.07051(16) 0.42342(14) 0.0512(6) Uani 1 1 d . . .
H21A H 0.5758 1.0654 0.3838 0.061 Uiso 1 1 calc R . .
C22 C 0.68639(18) 1.13585(15) 0.45049(15) 0.0498(6) Uani 1 1 d . . .
H22A H 0.6928 1.1765 0.4301 0.060 Uiso 1 1 calc R . .
C23 C 0.7468(2) 1.14215(16) 0.50784(17) 0.0589(7) Uani 1 1 d . . .
H23A H 0.7953 1.1871 0.5266 0.071 Uiso 1 1 calc R . .
C24 C 0.73727(17) 1.08383(14) 0.53782(14) 0.0475(6) Uani 1 1 d . . .
H24A H 0.7790 1.0891 0.5774 0.057 Uiso 1 1 calc R . .
C25 C 0.71637(12) 0.52769(12) 0.14016(10) 0.0239(4) Uani 1 1 d . . .
C26 C 0.69410(13) 0.54984(12) 0.07637(10) 0.0284(4) Uani 1 1 d . . .
C27 C 0.73722(14) 0.50968(13) 0.00966(11) 0.0326(4) Uani 1 1 d . . .
C28 C 0.71383(17) 0.52903(16) -0.04922(12) 0.0441(5) Uani 1 1 d . . .
H28A H 0.7421 0.5013 -0.0945 0.053 Uiso 1 1 calc R . .
C29 C 0.65051(18) 0.58759(17) -0.04319(13) 0.0527(6) Uani 1 1 d . . .
H29A H 0.6354 0.6000 -0.0840 0.063 Uiso 1 1 calc R . .
C30 C 0.60937(17) 0.62799(16) 0.02230(13) 0.0484(6) Uani 1 1 d . . .
H30A H 0.5661 0.6687 0.0264 0.058 Uiso 1 1 calc R . .
C31 C 0.62986(15) 0.61044(13) 0.08294(12) 0.0356(5) Uani 1 1 d . . .
C32 C 0.81393(14) 0.45280(13) -0.00073(10) 0.0318(4) Uani 1 1 d . . .
C33 C 0.89060(14) 0.47815(13) 0.04936(11) 0.0311(4) Uani 1 1 d . . .
H33A H 0.8907 0.5290 0.0940 0.037 Uiso 1 1 calc R . .
C34 C 0.96676(14) 0.43085(13) 0.03544(11) 0.0341(4) Uani 1 1 d . . .
H34A H 1.0182 0.4496 0.0708 0.041 Uiso 1 1 calc R . .
C35 C 0.96962(16) 0.35652(14) -0.02922(11) 0.0373(5) Uani 1 1 d . . .
C36 C 0.89317(17) 0.33095(15) -0.07917(12) 0.0443(5) Uani 1 1 d . . .
H36A H 0.8934 0.2801 -0.1238 0.053 Uiso 1 1 calc R . .
C37 C 0.81619(16) 0.37784(14) -0.06547(12) 0.0409(5) Uani 1 1 d . . .
H37A H 0.7645 0.3586 -0.1006 0.049 Uiso 1 1 calc R . .
C38 C 1.05343(18) 0.30592(16) -0.04421(13) 0.0488(6) Uani 1 1 d . . .
H38A H 1.1095 0.3455 -0.0309 0.073 Uiso 1 1 calc R . .
H38B H 1.0515 0.2665 -0.0968 0.073 Uiso 1 1 calc R . .
H38C H 1.0538 0.2729 -0.0147 0.073 Uiso 1 1 calc R . .
C39 C 0.57908(14) 0.65619(14) 0.15020(12) 0.0362(5) Uani 1 1 d . . .
C40 C 0.52926(14) 0.61336(14) 0.18372(12) 0.0371(5) Uani 1 1 d . . .
H40A H 0.5299 0.5527 0.1652 0.044 Uiso 1 1 calc R . .
C41 C 0.47837(15) 0.65693(16) 0.24368(13) 0.0431(5) Uani 1 1 d . . .
H41A H 0.4453 0.6259 0.2660 0.052 Uiso 1 1 calc R . .
C42 C 0.47501(16) 0.74532(17) 0.27157(14) 0.0529(6) Uani 1 1 d . . .
C43 C 0.52513(19) 0.78809(17) 0.23814(17) 0.0629(8) Uani 1 1 d . . .
H43A H 0.5243 0.8487 0.2566 0.075 Uiso 1 1 calc R . .
C44 C 0.57621(18) 0.74530(16) 0.17887(16) 0.0551(6) Uani 1 1 d . . .
H44A H 0.6099 0.7767 0.1572 0.066 Uiso 1 1 calc R . .
C45 C 0.41744(19) 0.7932(2) 0.33607(17) 0.0745(10) Uani 1 1 d . . .
H45A H 0.3611 0.8086 0.3179 0.112 Uiso 1 1 calc R . .
H45B H 0.4533 0.8456 0.3713 0.112 Uiso 1 1 calc R . .
H45C H 0.4007 0.7564 0.3607 0.112 Uiso 1 1 calc R . .
C46 C 0.92890(12) 0.55337(11) 0.25607(9) 0.0227(4) Uani 1 1 d . . .
C47 C 1.02975(12) 0.57912(12) 0.25290(9) 0.0245(4) Uani 1 1 d . . .
C48 C 1.09595(13) 0.51769(12) 0.23457(10) 0.0266(4) Uani 1 1 d . . .
C49 C 1.18900(13) 0.54525(13) 0.23638(11) 0.0324(4) Uani 1 1 d . . .
H49A H 1.2340 0.5046 0.2248 0.039 Uiso 1 1 calc R . .
C50 C 1.21690(14) 0.63012(14) 0.25458(12) 0.0383(5) Uani 1 1 d . . .
H50A H 1.2805 0.6475 0.2556 0.046 Uiso 1 1 calc R . .
C51 C 1.15210(14) 0.68958(13) 0.27122(12) 0.0359(5) Uani 1 1 d . . .
H51A H 1.1716 0.7479 0.2835 0.043 Uiso 1 1 calc R . .
C52 C 1.05831(13) 0.66560(12) 0.27042(10) 0.0279(4) Uani 1 1 d . . .
C53 C 1.07545(12) 0.42473(12) 0.21596(10) 0.0261(4) Uani 1 1 d . . .
C54 C 1.02595(12) 0.39668(12) 0.26079(10) 0.0276(4) Uani 1 1 d . . .
H54A H 0.9987 0.4374 0.3024 0.033 Uiso 1 1 calc R . .
C55 C 1.01565(14) 0.31053(13) 0.24594(12) 0.0345(4) Uani 1 1 d . . .
H55A H 0.9821 0.2930 0.2778 0.041 Uiso 1 1 calc R . .
C56 C 1.05362(14) 0.24893(13) 0.18498(13) 0.0383(5) Uani 1 1 d . . .
C57 C 1.10114(15) 0.27618(14) 0.13927(12) 0.0389(5) Uani 1 1 d . . .
H57A H 1.1263 0.2351 0.0967 0.047 Uiso 1 1 calc R . .
C58 C 1.11281(14) 0.36273(13) 0.15452(11) 0.0329(4) Uani 1 1 d . . .
H58A H 1.1467 0.3801 0.1227 0.040 Uiso 1 1 calc R . .
C59 C 1.04448(19) 0.15523(15) 0.17051(16) 0.0579(7) Uani 1 1 d . . .
H59A H 1.0362 0.1193 0.1171 0.087 Uiso 1 1 calc R . .
H59B H 0.9908 0.1441 0.1945 0.087 Uiso 1 1 calc R . .
H59C H 1.1005 0.1415 0.1905 0.087 Uiso 1 1 calc R . .
C60 C 0.99308(13) 0.73380(12) 0.28378(11) 0.0289(4) Uani 1 1 d . . .
C61 C 0.91699(14) 0.72118(12) 0.23563(11) 0.0321(4) Uani 1 1 d . . .
H61A H 0.9045 0.6672 0.1941 0.039 Uiso 1 1 calc R . .
C62 C 0.85863(15) 0.78574(13) 0.24683(12) 0.0381(5) Uani 1 1 d . . .
H62A H 0.8065 0.7751 0.2132 0.046 Uiso 1 1 calc R . .
C63 C 0.87531(17) 0.86581(14) 0.30658(13) 0.0425(5) Uani 1 1 d . . .
C64 C 0.95177(16) 0.87888(13) 0.35431(13) 0.0426(5) Uani 1 1 d . . .
H64A H 0.9648 0.9332 0.3954 0.051 Uiso 1 1 calc R . .
C65 C 1.01007(15) 0.81405(13) 0.34347(12) 0.0366(5) Uani 1 1 d . . .
H65A H 1.0621 0.8247 0.3772 0.044 Uiso 1 1 calc R . .
C66 C 0.8100(2) 0.93510(17) 0.31923(18) 0.0649(8) Uani 1 1 d . . .
H66A H 0.8349 0.9884 0.3610 0.097 Uiso 1 1 calc R . .
H66B H 0.7494 0.9166 0.3301 0.097 Uiso 1 1 calc R . .
H66C H 0.8034 0.9451 0.2747 0.097 Uiso 1 1 calc R . .
C67 C 0.79921(11) 0.46388(11) 0.36687(10) 0.0220(3) Uani 1 1 d . . .
C68 C 0.81604(12) 0.45174(11) 0.43638(10) 0.0234(4) Uani 1 1 d . . .
C69 C 0.80089(12) 0.36938(12) 0.43412(10) 0.0268(4) Uani 1 1 d . . .
C70 C 0.81383(14) 0.35885(14) 0.49905(11) 0.0346(4) Uani 1 1 d . . .
H70A H 0.8046 0.3030 0.4974 0.041 Uiso 1 1 calc R . .
C71 C 0.83970(15) 0.42789(14) 0.56541(11) 0.0370(5) Uani 1 1 d . . .
H71A H 0.8468 0.4199 0.6093 0.044 Uiso 1 1 calc R . .
C72 C 0.85524(14) 0.50858(14) 0.56783(11) 0.0332(4) Uani 1 1 d . . .
H72A H 0.8736 0.5560 0.6138 0.040 Uiso 1 1 calc R . .
C73 C 0.84468(12) 0.52233(12) 0.50432(10) 0.0272(4) Uani 1 1 d . . .
C74 C 0.76583(13) 0.28969(12) 0.36740(10) 0.0274(4) Uani 1 1 d . . .
C75 C 0.67616(14) 0.27945(12) 0.33767(11) 0.0315(4) Uani 1 1 d . . .
H75A H 0.6395 0.3271 0.3540 0.038 Uiso 1 1 calc R . .
C76 C 0.63901(15) 0.20008(13) 0.28397(12) 0.0384(5) Uani 1 1 d . . .
H76A H 0.5770 0.1943 0.2645 0.046 Uiso 1 1 calc R . .
C77 C 0.69066(17) 0.12941(13) 0.25835(12) 0.0419(5) Uani 1 1 d . . .
C78 C 0.78134(17) 0.14083(13) 0.28615(12) 0.0417(5) Uani 1 1 d . . .
H78A H 0.8189 0.0939 0.2680 0.050 Uiso 1 1 calc R . .
C79 C 0.81864(15) 0.21939(13) 0.34002(11) 0.0353(4) Uani 1 1 d . . .
H79A H 0.8811 0.2254 0.3585 0.042 Uiso 1 1 calc R . .
C80 C 0.6484(2) 0.04259(16) 0.20214(16) 0.0654(8) Uani 1 1 d . . .
H80A H 0.6977 0.0070 0.1769 0.098 Uiso 1 1 calc R . .
H80B H 0.6076 0.0504 0.1658 0.098 Uiso 1 1 calc R . .
H80C H 0.6125 0.0142 0.2273 0.098 Uiso 1 1 calc R . .
C81 C 0.87207(13) 0.61155(12) 0.51406(10) 0.0298(4) Uani 1 1 d . . .
C82 C 0.93354(14) 0.62794(13) 0.46927(11) 0.0339(4) Uani 1 1 d . . .
H82A H 0.9525 0.5813 0.4271 0.041 Uiso 1 1 calc R . .
C83 C 0.96771(15) 0.71095(14) 0.48493(13) 0.0409(5) Uani 1 1 d . . .
H83A H 1.0097 0.7203 0.4532 0.049 Uiso 1 1 calc R . .
C84 C 0.94194(17) 0.78077(14) 0.54594(13) 0.0454(5) Uani 1 1 d . . .
C85 C 0.87889(18) 0.76496(15) 0.58965(13) 0.0488(6) Uani 1 1 d . . .
H85A H 0.8590 0.8119 0.6311 0.059 Uiso 1 1 calc R . .
C86 C 0.84391(16) 0.68207(14) 0.57442(12) 0.0412(5) Uani 1 1 d . . .
H86A H 0.8004 0.6731 0.6053 0.049 Uiso 1 1 calc R . .
C87 C 0.9833(2) 0.87106(16) 0.56452(17) 0.0651(8) Uani 1 1 d . . .
H87A H 0.9420 0.9129 0.5952 0.098 Uiso 1 1 calc R . .
H87B H 0.9911 0.8777 0.5188 0.098 Uiso 1 1 calc R . .
H87C H 1.0437 0.8810 0.5916 0.098 Uiso 1 1 calc R . .
C88 C 0.58675(12) 0.44360(11) 0.25946(9) 0.0228(4) Uani 1 1 d . . .
C89 C 0.48961(12) 0.40712(11) 0.26037(10) 0.0248(4) Uani 1 1 d . . .
C90 C 0.45055(13) 0.33254(12) 0.19985(11) 0.0296(4) Uani 1 1 d . . .
C91 C 0.35846(14) 0.30408(14) 0.19992(12) 0.0367(5) Uani 1 1 d . . .
H91A H 0.3317 0.2543 0.1588 0.044 Uiso 1 1 calc R . .
C92 C 0.30544(14) 0.34649(14) 0.25822(12) 0.0384(5) Uani 1 1 d . . .
H92A H 0.2425 0.3268 0.2569 0.046 Uiso 1 1 calc R . .
C93 C 0.34483(13) 0.41784(13) 0.31851(11) 0.0337(4) Uani 1 1 d . . .
H93A H 0.3088 0.4463 0.3593 0.040 Uiso 1 1 calc R . .
C94 C 0.43641(12) 0.44913(12) 0.32094(10) 0.0270(4) Uani 1 1 d . . .
C95 C 0.50066(13) 0.28190(13) 0.13281(11) 0.0334(4) Uani 1 1 d . . .
C96 C 0.54272(14) 0.31909(15) 0.09141(11) 0.0375(5) Uani 1 1 d . . .
H96A H 0.5452 0.3797 0.1081 0.045 Uiso 1 1 calc R . .
C97 C 0.58124(16) 0.26946(19) 0.02605(13) 0.0542(7) Uani 1 1 d . . .
H97A H 0.6094 0.2965 -0.0016 0.065 Uiso 1 1 calc R . .
C98 C 0.57929(19) 0.1809(2) 0.00040(15) 0.0660(9) Uani 1 1 d . . .
C99 C 0.5402(2) 0.14433(18) 0.04262(17) 0.0668(9) Uani 1 1 d . . .
H99A H 0.5400 0.0840 0.0267 0.080 Uiso 1 1 calc R . .
C100 C 0.50088(16) 0.19313(15) 0.10788(14) 0.0495(6) Uani 1 1 d . . .
H10B H 0.4739 0.1659 0.1358 0.059 Uiso 1 1 calc R . .
C101 C 0.6185(3) 0.1274(3) -0.07296(18) 0.1070(15) Uani 1 1 d . . .
H10C H 0.6566 0.0852 -0.0675 0.161 Uiso 1 1 calc R . .
H10D H 0.6566 0.1651 -0.0884 0.161 Uiso 1 1 calc R . .
H10E H 0.5676 0.0973 -0.1104 0.161 Uiso 1 1 calc R . .
C102 C 0.47345(12) 0.52250(12) 0.39109(10) 0.0270(4) Uani 1 1 d . . .
C103 C 0.55669(13) 0.52100(12) 0.42679(10) 0.0275(4) Uani 1 1 d . . .
H10F H 0.5932 0.4739 0.4043 0.033 Uiso 1 1 calc R . .
C104 C 0.58712(14) 0.58663(13) 0.49428(11) 0.0322(4) Uani 1 1 d . . .
H10G H 0.6446 0.5843 0.5172 0.039 Uiso 1 1 calc R . .
C105 C 0.53515(14) 0.65617(13) 0.52934(11) 0.0340(4) Uani 1 1 d . . .
C106 C 0.45160(14) 0.65755(13) 0.49411(12) 0.0369(5) Uani 1 1 d . . .
H10H H 0.4147 0.7043 0.5171 0.044 Uiso 1 1 calc R . .
C107 C 0.42114(13) 0.59220(13) 0.42616(11) 0.0338(4) Uani 1 1 d . . .
H10I H 0.3639 0.5948 0.4031 0.041 Uiso 1 1 calc R . .
C108 C 0.56949(18) 0.72831(15) 0.60293(12) 0.0478(6) Uani 1 1 d . . .
H10J H 0.5317 0.7769 0.6140 0.072 Uiso 1 1 calc R . .
H10K H 0.6342 0.7467 0.6008 0.072 Uiso 1 1 calc R . .
H10L H 0.5649 0.7081 0.6417 0.072 Uiso 1 1 calc R . .
O9 O 0.79236(18) 0.98915(16) 0.77942(13) 0.0899(7) Uani 1 1 d . . .
C109 C 0.9320(3) 1.0701(3) 0.7912(2) 0.1139(16) Uani 1 1 d U . .
H10M H 0.9644 1.1117 0.7768 0.171 Uiso 1 1 calc R . .
H10N H 0.9646 1.0177 0.7744 0.171 Uiso 1 1 calc R . .
H10O H 0.9302 1.0951 0.8451 0.171 Uiso 1 1 calc R . .
C110 C 0.8366(3) 1.0490(3) 0.7569(2) 0.0929(11) Uani 1 1 d U . .
H11B H 0.8030 1.1015 0.7732 0.112 Uiso 1 1 calc R . .
H11C H 0.8375 1.0236 0.7024 0.112 Uiso 1 1 calc R . .
C111 C 0.7020(3) 0.9592(3) 0.7471(2) 0.0891(11) Uani 1 1 d U . .
H11D H 0.7031 0.9299 0.6926 0.107 Uiso 1 1 calc R . .
H11E H 0.6630 1.0080 0.7600 0.107 Uiso 1 1 calc R . .
C112 C 0.6644(3) 0.8990(3) 0.7755(2) 0.1176(17) Uani 1 1 d U . .
H11F H 0.6013 0.8772 0.7537 0.176 Uiso 1 1 calc R . .
H11G H 0.6634 0.9287 0.8294 0.176 Uiso 1 1 calc R . .
H11H H 0.7034 0.8509 0.7623 0.176 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 O2 2.0256(13) . ?
Fe1 O4 2.0325(13) . ?
Fe1 N1 2.0825(15) . ?
Fe1 O3 2.1336(13) . ?
Fe1 O1 2.1362(13) . ?
Fe1 Fe2 2.7711(6) . ?
Fe2 O7 2.0208(12) . ?
Fe2 O5 2.0232(13) . ?
Fe2 N2 2.0922(15) . ?
Fe2 O8 2.1304(13) . ?
Fe2 O6 2.1370(13) . ?
N1 C5 1.305(3) . ?
N1 C1 1.312(3) . ?
N2 C13 1.332(2) . ?
N2 C17 1.336(2) . ?
O1 C25 1.255(2) . ?
O2 C46 1.262(2) . ?
O3 C67 1.257(2) . ?
O4 C88 1.268(2) . ?
O5 C25 1.268(2) . ?
O6 C46 1.255(2) . ?
O7 C67 1.263(2) . ?
O8 C88 1.251(2) . ?
C1 C2 1.377(3) . ?
C2 C3 1.359(3) . ?
C3 C4 1.359(3) . ?
C3 C6 1.521(3) . ?
C4 C5 1.384(3) . ?
C6 C7 1.506(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.387(3) . ?
C8 C9 1.382(3) . ?
C9 C10 1.371(3) . ?
C10 C11 1.370(3) . ?
C11 C12 1.378(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.380(3) . ?
C15 C16 1.383(3) . ?
C15 C18 1.510(3) . ?
C16 C17 1.373(3) . ?
C18 C19 1.513(3) . ?
C19 C24 1.378(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.367(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.375(3) . ?
C25 C26 1.512(2) . ?
C26 C27 1.408(3) . ?
C26 C31 1.411(3) . ?
C27 C28 1.392(3) . ?
C27 C32 1.491(3) . ?
C28 C29 1.378(3) . ?
C29 C30 1.375(3) . ?
C30 C31 1.398(3) . ?
C31 C39 1.489(3) . ?
C32 C33 1.388(3) . ?
C32 C37 1.392(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.386(3) . ?
C35 C36 1.384(3) . ?
C35 C38 1.505(3) . ?
C36 C37 1.386(3) . ?
C39 C40 1.381(3) . ?
C39 C44 1.397(3) . ?
C40 C41 1.384(3) . ?
C41 C42 1.387(3) . ?
C42 C43 1.381(4) . ?
C42 C45 1.517(3) . ?
C43 C44 1.374(4) . ?
C46 C47 1.514(2) . ?
C47 C52 1.409(3) . ?
C47 C48 1.414(3) . ?
C48 C49 1.398(3) . ?
C48 C53 1.490(3) . ?
C49 C50 1.378(3) . ?
C50 C51 1.378(3) . ?
C51 C52 1.395(3) . ?
C52 C60 1.496(3) . ?
C53 C54 1.388(3) . ?
C53 C58 1.397(3) . ?
C54 C55 1.382(3) . ?
C55 C56 1.393(3) . ?
C56 C57 1.380(3) . ?
C56 C59 1.511(3) . ?
C57 C58 1.388(3) . ?
C60 C61 1.384(3) . ?
C60 C65 1.391(3) . ?
C61 C62 1.387(3) . ?
C62 C63 1.390(3) . ?
C63 C64 1.382(3) . ?
C63 C66 1.513(3) . ?
C64 C65 1.391(3) . ?
C67 C68 1.507(2) . ?
C68 C69 1.404(3) . ?
C68 C73 1.413(3) . ?
C69 C70 1.396(3) . ?
C69 C74 1.496(3) . ?
C70 C71 1.375(3) . ?
C71 C72 1.375(3) . ?
C72 C73 1.395(3) . ?
C73 C81 1.491(3) . ?
C74 C75 1.382(3) . ?
C74 C79 1.392(3) . ?
C75 C76 1.392(3) . ?
C76 C77 1.385(3) . ?
C77 C78 1.381(3) . ?
C77 C80 1.513(3) . ?
C78 C79 1.385(3) . ?
C81 C82 1.386(3) . ?
C81 C86 1.398(3) . ?
C82 C83 1.382(3) . ?
C83 C84 1.386(3) . ?
C84 C85 1.380(4) . ?
C84 C87 1.516(3) . ?
C85 C86 1.386(3) . ?
C88 C89 1.511(2) . ?
C89 C94 1.407(3) . ?
C89 C90 1.408(3) . ?
C90 C91 1.395(3) . ?
C90 C95 1.498(3) . ?
C91 C92 1.377(3) . ?
C92 C93 1.379(3) . ?
C93 C94 1.394(3) . ?
C94 C102 1.489(3) . ?
C95 C96 1.382(3) . ?
C95 C100 1.394(3) . ?
C96 C97 1.384(3) . ?
C97 C98 1.386(4) . ?
C98 C99 1.370(5) . ?
C98 C101 1.518(4) . ?
C99 C100 1.385(4) . ?
C102 C103 1.390(3) . ?
C102 C107 1.395(3) . ?
C103 C104 1.378(3) . ?
C104 C105 1.390(3) . ?
C105 C106 1.389(3) . ?
C105 C108 1.511(3) . ?
C106 C107 1.382(3) . ?
O9 C111 1.407(4) . ?
O9 C110 1.418(4) . ?
C109 C110 1.477(5) . ?
C111 C112 1.466(5) . ?
