#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300510.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_4300510
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051471v
_journal_year                    2006
_chemical_formula_sum            'C110 H94 Fe2 N2 O8'
_chemical_formula_weight         1683.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 107.498(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.774(3)
_cell_length_b                   23.088(5)
_cell_length_c                   14.488(3)
_cell_measurement_temperature    173(2)
_cell_volume                     4394.4(15)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.272
_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 21/c'
_cod_database_code               4300510
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.41394(3) 0.572784(16) 0.46382(3) 0.02302(12) Uani 1 1 d . . .
N1 N 0.28479(18) 0.55129(10) 0.51441(19) 0.0369(7) Uani 1 1 d . . .
H1A H 0.2562 0.5178 0.4835 0.044 Uiso 1 1 calc R . .
H1B H 0.3097 0.5428 0.5793 0.044 Uiso 1 1 calc R . .
O1 O 0.51307(15) 0.58391(9) 0.59343(14) 0.0383(5) Uani 1 1 d . . .
O2 O 0.39495(17) 0.49599(9) 0.39857(15) 0.0432(6) Uani 1 1 d . . .
O3 O 0.35900(14) 0.65026(8) 0.39442(14) 0.0304(5) Uani 1 1 d . . .
O4 O 0.48615(14) 0.60883(8) 0.35883(14) 0.0299(5) Uani 1 1 d . . .
C1 C 0.2041(2) 0.59308(12) 0.5025(2) 0.0304(7) Uani 1 1 d . . .
C2 C 0.1841(2) 0.61818(12) 0.5826(2) 0.0283(7) Uani 1 1 d . . .
C3 C 0.1067(2) 0.65902(12) 0.5651(2) 0.0318(7) Uani 1 1 d . . .
H3A H 0.0905 0.6761 0.6183 0.038 Uiso 1 1 calc R . .
C4 C 0.0527(2) 0.67532(14) 0.4721(2) 0.0410(8) Uani 1 1 d . . .
H4A H 0.0002 0.7035 0.4616 0.049 Uiso 1 1 calc R . .
C5 C 0.0754(2) 0.65056(16) 0.3946(2) 0.0458(9) Uani 1 1 d . . .
H5A H 0.0391 0.6620 0.3305 0.055 Uiso 1 1 calc R . .
C6 C 0.1502(2) 0.60945(15) 0.4099(2) 0.0405(8) Uani 1 1 d . . .
H6A H 0.1651 0.5921 0.3562 0.049 Uiso 1 1 calc R . .
C7 C 0.2458(2) 0.60089(13) 0.6844(2) 0.0356(8) Uani 1 1 d . . .
H7A H 0.2420 0.5583 0.6907 0.043 Uiso 1 1 calc R . .
H7B H 0.3180 0.6112 0.6942 0.043 Uiso 1 1 calc R . .
C8 C 0.2113(2) 0.62887(13) 0.7627(2) 0.0314(7) Uani 1 1 d . . .
C9 C 0.1439(2) 0.60166(14) 0.8025(2) 0.0362(8) Uani 1 1 d . . .
H9A H 0.1207 0.5637 0.7815 0.043 Uiso 1 1 calc R . .
C10 C 0.1094(2) 0.62847(15) 0.8722(2) 0.0420(8) Uani 1 1 d . . .
H10A H 0.0653 0.6085 0.9006 0.050 Uiso 1 1 calc R . .
C11 C 0.1397(3) 0.68452(16) 0.9002(2) 0.0468(9) Uani 1 1 d . . .
H11A H 0.1143 0.7038 0.9462 0.056 Uiso 1 1 calc R . .
C12 C 0.2070(3) 0.71243(15) 0.8612(2) 0.0484(9) Uani 1 1 d . . .
H12A H 0.2278 0.7510 0.8802 0.058 Uiso 1 1 calc R . .
C13 C 0.2436(2) 0.68450(14) 0.7950(2) 0.0392(8) Uani 1 1 d . . .
H13A H 0.2920 0.7035 0.7707 0.047 Uiso 1 1 calc R . .
C14 C 0.4095(2) 0.44677(13) 0.3698(2) 0.0289(7) Uani 1 1 d . . .
C15 C 0.3278(2) 0.42147(11) 0.2870(2) 0.0259(6) Uani 1 1 d . . .
C16 C 0.2347(2) 0.40617(12) 0.3023(2) 0.0311(7) Uani 1 1 d . . .
C17 C 0.1592(2) 0.38258(13) 0.2251(2) 0.0400(8) Uani 1 1 d . . .
H17A H 0.0965 0.3710 0.2343 0.048 Uiso 1 1 calc R . .
C18 C 0.1733(3) 0.37572(14) 0.1360(2) 0.0447(9) Uani 1 1 d . . .
H18A H 0.1199 0.3603 0.0840 0.054 Uiso 1 1 calc R . .
C19 C 0.2642(3) 0.39106(13) 0.1214(2) 0.0396(8) Uani 1 1 d . . .
H19A H 0.2732 0.3858 0.0594 0.048 Uiso 1 1 calc R . .
C20 C 0.3435(2) 0.41434(11) 0.1968(2) 0.0289(7) Uani 1 1 d . . .
C21 C 0.2142(2) 0.41310(11) 0.3977(2) 0.0283(7) Uani 1 1 d . . .
C22 C 0.2855(2) 0.39847(12) 0.4849(2) 0.0305(7) Uani 1 1 d . . .
H22A H 0.3494 0.3830 0.4849 0.037 Uiso 1 1 calc R . .
C23 C 0.2646(2) 0.40606(12) 0.5717(2) 0.0332(7) Uani 1 1 d . . .
H23A H 0.3155 0.3968 0.6304 0.040 Uiso 1 1 calc R . .
C24 C 0.1713(2) 0.42685(13) 0.5753(2) 0.0375(8) Uani 1 1 d . . .
C25 C 0.1000(2) 0.44016(13) 0.4883(3) 0.0409(8) Uani 1 1 d . . .
H25A H 0.0348 0.4537 0.4883 0.049 Uiso 1 1 calc R . .
C26 C 0.1209(2) 0.43425(13) 0.4011(2) 0.0389(8) Uani 1 1 d . . .
H26A H 0.0707 0.4448 0.3427 0.047 Uiso 1 1 calc R . .
C27 C 0.1489(3) 0.43378(16) 0.6701(3) 0.0537(10) Uani 1 1 d . . .
H27A H 0.0872 0.4571 0.6602 0.080 Uiso 1 1 calc R . .
H27B H 0.2063 0.4532 0.7167 0.080 Uiso 1 1 calc R . .
H27C H 0.1386 0.3956 0.6950 0.080 Uiso 1 1 calc R . .
C28 C 0.4373(2) 0.43366(12) 0.1747(2) 0.0296(7) Uani 1 1 d . . .
C29 C 0.4819(2) 0.48715(13) 0.2041(2) 0.0308(7) Uani 1 1 d . . .
H29A H 0.4588 0.5101 0.2477 0.037 Uiso 1 1 calc R . .
C30 C 0.5596(2) 0.50728(14) 0.1707(2) 0.0386(8) Uani 1 1 d . . .
H30A H 0.5880 0.5443 0.1910 0.046 Uiso 1 1 calc R . .
C31 C 0.5975(2) 0.47505(16) 0.1083(2) 0.0427(9) Uani 1 1 d . . .
C32 C 0.5564(3) 0.42028(16) 0.0828(2) 0.0460(9) Uani 1 1 d . . .
H32A H 0.5826 0.3964 0.0425 0.055 Uiso 1 1 calc R . .
C33 C 0.4781(3) 0.40002(14) 0.1150(2) 0.0397(8) Uani 1 1 d . . .
H33A H 0.4513 0.3624 0.0962 0.048 Uiso 1 1 calc R . .
C34 C 0.6775(3) 0.49909(18) 0.0670(2) 0.0579(11) Uani 1 1 d . . .
H34A H 0.6445 0.5161 0.0033 0.087 Uiso 1 1 calc R . .
H34B H 0.7231 0.4678 0.0604 0.087 Uiso 1 1 calc R . .
H34C H 0.7169 0.5290 0.1104 0.087 Uiso 1 1 calc R . .
C35 C 0.4217(2) 0.64855(12) 0.3457(2) 0.0246(6) Uani 1 1 d . . .
C36 C 0.4161(2) 0.69446(12) 0.2703(2) 0.0256(7) Uani 1 1 d . . .
C37 C 0.3324(2) 0.69549(12) 0.1864(2) 0.0279(7) Uani 1 1 d . . .
C38 C 0.3293(2) 0.73788(12) 0.1173(2) 0.0344(7) Uani 1 1 d . . .
H38A H 0.2730 0.7391 0.0601 0.041 Uiso 1 1 calc R . .
C39 C 0.4062(2) 0.77814(13) 0.1303(2) 0.0372(8) Uani 1 1 d . . .
H39A H 0.4030 0.8064 0.0818 0.045 Uiso 1 1 calc R . .
C40 C 0.4870(2) 0.77740(12) 0.2128(2) 0.0345(8) Uani 1 1 d . . .
H40A H 0.5392 0.8056 0.2216 0.041 Uiso 1 1 calc R . .
C41 C 0.4940(2) 0.73558(12) 0.2846(2) 0.0287(7) Uani 1 1 d . . .
C42 C 0.2470(2) 0.65336(12) 0.16987(19) 0.0279(7) Uani 1 1 d . . .
C43 C 0.2622(2) 0.59414(13) 0.1683(2) 0.0361(8) Uani 1 1 d . . .
H43A H 0.3292 0.5797 0.1783 0.043 Uiso 1 1 calc R . .
C44 C 0.1819(3) 0.55560(13) 0.1525(2) 0.0407(8) Uani 1 1 d . . .
H44A H 0.1947 0.5152 0.1525 0.049 Uiso 1 1 calc R . .
C45 C 0.0834(2) 0.57499(14) 0.1365(2) 0.0372(8) Uani 1 1 d . . .
C46 C 0.0677(2) 0.63416(14) 0.1362(2) 0.0386(8) Uani 1 1 d . . .
H46A H 0.0005 0.6486 0.1245 0.046 Uiso 1 1 calc R . .
C47 C 0.1478(2) 0.67253(13) 0.1524(2) 0.0334(7) Uani 1 1 d . . .
H47A H 0.1347 0.7130 0.1516 0.040 Uiso 1 1 calc R . .
C48 C -0.0045(3) 0.53333(15) 0.1214(3) 0.0562(10) Uani 1 1 d . . .
H48A H 0.0208 0.4935 0.1250 0.084 Uiso 1 1 calc R . .
H48B H -0.0537 0.5400 0.0576 0.084 Uiso 1 1 calc R . .
H48C H -0.0377 0.5394 0.1717 0.084 Uiso 1 1 calc R . .
C49 C 0.5802(2) 0.73867(12) 0.3753(2) 0.0313(7) Uani 1 1 d . . .
C50 C 0.5641(2) 0.74278(13) 0.4654(2) 0.0383(8) Uani 1 1 d . . .
H50A H 0.4967 0.7413 0.4696 0.046 Uiso 1 1 calc R . .
C51 C 0.6446(3) 0.74897(14) 0.5487(3) 0.0492(9) Uani 1 1 d . . .
H51A H 0.6314 0.7524 0.6091 0.059 Uiso 1 1 calc R . .
C52 C 0.7436(3) 0.75033(15) 0.5463(3) 0.0557(11) Uani 1 1 d . . .
C53 C 0.7599(3) 0.74601(14) 0.4574(3) 0.0549(11) Uani 1 1 d . . .
H53A H 0.8277 0.7468 0.4541 0.066 Uiso 1 1 calc R . .
C54 C 0.6802(2) 0.74051(13) 0.3726(3) 0.0436(9) Uani 1 1 d . . .
H54A H 0.6940 0.7380 0.3123 0.052 Uiso 1 1 calc R . .
C55 C 0.8317(3) 0.75655(19) 0.6379(3) 0.0865(16) Uani 1 1 d . . .
H55A H 0.8395 0.7974 0.6573 0.130 Uiso 1 1 calc R . .
H55B H 0.8943 0.7428 0.6262 0.130 Uiso 1 1 calc R . .
H55C H 0.8183 0.7335 0.6896 0.130 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 O1 1.978(2) . ?
Fe1 O2 1.989(2) . ?
Fe1 O3 2.0798(19) . ?
Fe1 N1 2.175(2) . ?
Fe1 O4 2.2150(19) . ?
Fe1 C35 2.472(3) . ?
Fe1 Fe1 4.0646(10) 3_666 ?
Fe1 C7 4.522(3) . ?
N1 C1 1.442(4) . ?
O1 C14 1.258(3) 3_666 ?
O2 C14 1.247(3) . ?
O3 C35 1.269(3) . ?
O4 C35 1.251(3) . ?
C1 C6 1.377(4) . ?
C1 C2 1.398(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.517(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.377(4) . ?
C5 C6 1.370(4) . ?
C7 C8 1.501(4) . ?
C8 C9 1.382(4) . ?
C8 C13 1.393(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.383(4) . ?
C11 C12 1.381(4) . ?
C12 C13 1.372(4) . ?
C14 O1 1.258(3) 3_666 ?
C14 C15 1.495(4) . ?
C15 C20 1.397(4) . ?
C15 C16 1.410(4) . ?
C16 C17 1.389(4) . ?
C16 C21 1.501(4) . ?
C17 C18 1.371(4) . ?
C18 C19 1.378(4) . ?
C19 C20 1.399(4) . ?
C20 C28 1.490(4) . ?
C21 C22 1.388(4) . ?
C21 C26 1.389(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.387(4) . ?
C24 C25 1.379(4) . ?
C24 C27 1.504(4) . ?
C25 C26 1.385(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.400(4) . ?
C29 C30 1.381(4) . ?
C30 C31 1.388(4) . ?
C31 C32 1.390(5) . ?
C31 C34 1.510(4) . ?
C32 C33 1.378(4) . ?
C35 C36 1.508(4) . ?
C36 C41 1.400(4) . ?
C36 C37 1.402(4) . ?
C37 C38 1.391(4) . ?
C37 C42 1.489(4) . ?
C38 C39 1.379(4) . ?
C39 C40 1.368(4) . ?
C40 C41 1.401(4) . ?
C41 C49 1.484(4) . ?
C42 C43 1.385(4) . ?
C42 C47 1.385(4) . ?
C43 C44 1.384(4) . ?
C44 C45 1.380(4) . ?
C45 C46 1.383(4) . ?
C45 C48 1.510(4) . ?
C46 C47 1.379(4) . ?
C49 C50 1.391(4) . ?
C49 C54 1.391(4) . ?
C50 C51 1.379(4) . ?
C51 C52 1.375(5) . ?
C52 C53 1.376(5) . ?
C52 C55 1.512(5) . ?
C53 C54 1.386(5) . ?
