#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100479.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_4100479
loop_
_publ_author_name
'Lambert, C.'
'Schelter, J.'
'Amthor, S.'
'Coropceanu, V.'
'Brédas, J.-L.'
'Gruhn, N. E.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0512531
_journal_year                    2005
_chemical_formula_sum            'C95 H108 Fe4 N0 O19'
_chemical_formula_weight         1777.21
_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                 101.969(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4220(10)
_cell_length_b                   14.7720(13)
_cell_length_c                   36.703(2)
_cell_measurement_temperature    173(2)
_cell_volume                     9240.4(11)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.277
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100479
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 0.19493(2) 0.63266(2) 0.071262(10) 0.02209(10) Uani 1 1 d . . .
Fe2 Fe 0.29763(2) 0.64642(2) 0.152351(10) 0.02169(10) Uani 1 1 d . . .
Fe3 Fe 0.23316(2) 0.82429(2) 0.108054(10) 0.02317(10) Uani 1 1 d . . .
Fe4 Fe 0.36526(2) 0.70496(2) 0.084530(10) 0.02367(10) Uani 1 1 d . . .
O5 O 0.19121(9) 0.69793(11) 0.12147(5) 0.0215(4) Uani 1 1 d . . .
O6 O 0.34673(9) 0.76551(11) 0.13196(5) 0.0225(4) Uani 1 1 d . . .
O8 O 0.25858(9) 0.75679(11) 0.06025(5) 0.0227(4) Uani 1 1 d . . .
O7 O 0.30843(9) 0.59227(11) 0.09901(5) 0.0216(4) Uani 1 1 d . . .
O9 O 0.24158(10) 0.52465(12) 0.16343(5) 0.0264(4) Uani 1 1 d . . .
O4 O 0.09122(10) 0.69789(12) 0.04434(5) 0.0274(4) Uani 1 1 d . . .
O11 O 0.22077(11) 0.87240(12) 0.16058(5) 0.0293(4) Uani 1 1 d . . .
O10 O 0.32248(10) 0.48381(13) 0.21610(5) 0.0309(4) Uani 1 1 d . . .
O12 O 0.19923(12) 1.02005(13) 0.15150(5) 0.0368(5) Uani 1 1 d . . .
O3 O 0.05325(11) 0.62131(13) -0.00829(5) 0.0348(5) Uani 1 1 d . . .
O2 O 0.45792(11) 0.77536(13) 0.06249(6) 0.0355(5) Uani 1 1 d . . .
C1 C -0.02421(15) 0.74704(19) 0.00379(8) 0.0294(6) Uani 1 1 d . . .
C2 C -0.08184(15) 0.6734(2) 0.05410(8) 0.0315(7) Uani 1 1 d . . .
C3 C 0.63880(16) 0.69459(19) 0.07394(8) 0.0312(6) Uani 1 1 d . . .
C4 C 0.04498(15) 0.68278(18) 0.01322(7) 0.0255(6) Uani 1 1 d . . .
C5 C -0.02620(17) 0.8147(2) -0.02315(9) 0.0369(7) Uani 1 1 d . . .
C6 C 0.14119(17) 0.93896(19) 0.22590(8) 0.0347(7) Uani 1 1 d . . .
C7 C 0.20931(15) 0.95230(18) 0.17176(8) 0.0263(6) Uani 1 1 d . . .
C8 C 0.56271(15) 0.66422(18) 0.01137(8) 0.0288(6) Uani 1 1 d . . .
C9 C 0.42434(17) 0.9415(2) 0.24047(8) 0.0371(7) Uani 1 1 d . . .
H9 H 0.4222 0.8932 0.2573 0.044 Uiso 1 1 calc R . .
C10 C 0.56610(15) 0.68904(18) 0.04848(7) 0.0259(6) Uani 1 1 d . . .
C11 C 0.49084(15) 0.69973(19) 0.06215(7) 0.0250(6) Uani 1 1 d . . .
C12 C 0.35655(17) 0.99071(19) 0.22614(8) 0.0334(7) Uani 1 1 d . . .
C13 C 0.03994(18) 0.8299(2) -0.04275(8) 0.0381(7) Uani 1 1 d . . .
C14 C 0.26328(15) 0.47277(18) 0.19145(7) 0.0251(6) Uani 1 1 d . . .
C15 C 0.64689(16) 0.71379(19) 0.11443(8) 0.0326(7) Uani 1 1 d . . .
C16 C 0.21030(17) 0.95766(18) 0.21299(8) 0.0314(6) Uani 1 1 d . . .
O1 O 0.46062(12) 0.63142(13) 0.07330(6) 0.0423(5) Uani 1 1 d . . .
C17 C 0.36182(18) 1.0613(2) 0.20156(9) 0.0413(8) Uani 1 1 d . . .
H17 H 0.3166 1.0963 0.1915 0.050 Uiso 1 1 calc R . .
C18 C -0.08342(16) 0.74325(19) 0.02486(8) 0.0332(7) Uani 1 1 d . . .
C19 C 0.48869(16) 0.64953(19) -0.01607(7) 0.0287(6) Uani 1 1 d . . .
C20 C 0.28164(17) 0.97022(19) 0.23837(8) 0.0353(7) Uani 1 1 d . . .
C21 C 0.12499(19) 0.6246(2) 0.28449(9) 0.0400(7) Uani 1 1 d . . .
C22 C -0.14346(17) 0.8058(2) 0.01802(10) 0.0444(8) Uani 1 1 d . . .
H22 H -0.1832 0.8039 0.0323 0.053 Uiso 1 1 calc R . .
C23 C -0.0736(2) 0.4700(3) 0.13982(9) 0.0562(10) Uani 1 1 d . . .
H23A H -0.0198 0.4469 0.1464 0.084 Uiso 1 1 calc R . .
H23B H -0.1095 0.4202 0.1306 0.084 Uiso 1 1 calc R . .
H23C H -0.0880 0.4968 0.1619 0.084 Uiso 1 1 calc R . .
C24 C 0.14302(16) 0.47894(19) 0.23742(8) 0.0315(6) Uani 1 1 d . . .
C25 C 0.15094(16) 0.39897(19) 0.21362(8) 0.0324(7) Uani 1 1 d . . .
C26 C 0.6956(2) 0.6596(2) 0.14006(9) 0.0479(8) Uani 1 1 d . . .
H26 H 0.7221 0.6104 0.1315 0.057 Uiso 1 1 calc R . .
C27 C 0.47953(17) 0.5707(2) -0.03783(8) 0.0345(7) Uani 1 1 d . . .
H27 H 0.5199 0.5264 -0.0337 0.041 Uiso 1 1 calc R . .
C28 C 0.2835(2) 0.9626(2) 0.27642(9) 0.0459(8) Uani 1 1 d . . .
H28 H 0.3318 0.9701 0.2938 0.055 Uiso 1 1 calc R . .
C29 C -0.07885(16) 0.5411(2) 0.10989(8) 0.0388(7) Uani 1 1 d . . .
C30 C 0.0205(2) 0.8470(2) 0.20661(9) 0.0444(8) Uani 1 1 d . . .
H30 H 0.0433 0.8036 0.2248 0.053 Uiso 1 1 calc R . .
C31 C 0.70396(17) 0.6546(2) 0.02405(9) 0.0428(8) Uani 1 1 d . . .
H31 H 0.7511 0.6433 0.0156 0.051 Uiso 1 1 calc R . .
C32 C -0.08868(19) 0.8762(2) -0.02955(10) 0.0507(9) Uani 1 1 d . . .
H32 H -0.0911 0.9218 -0.0480 0.061 Uiso 1 1 calc R . .
C33 C 0.60971(17) 0.7857(2) 0.12802(8) 0.0387(7) Uani 1 1 d . . .
H33 H 0.5768 0.8249 0.1111 0.046 Uiso 1 1 calc R . .
C34 C 0.19188(18) 0.5721(2) 0.29119(9) 0.0416(8) Uani 1 1 d . . .
H34 H 0.2326 0.5855 0.3120 0.050 Uiso 1 1 calc R . .
C35 C 0.49502(18) 0.9622(2) 0.23046(9) 0.0422(8) Uani 1 1 d . . .
H35 H 0.5405 0.9279 0.2407 0.051 Uiso 1 1 calc R . .
C36 C 0.02863(17) 0.9833(2) 0.17375(9) 0.0387(7) Uani 1 1 d . . .
H36 H 0.0567 1.0355 0.1689 0.046 Uiso 1 1 calc R . .
C37 C 0.35293(18) 0.6192(2) -0.07181(8) 0.0407(8) Uani 1 1 d . . .
C38 C -0.08505(16) 0.6979(2) 0.09042(9) 0.0381(7) Uani 1 1 d . . .
H38 H -0.0883 0.7600 0.0966 0.046 Uiso 1 1 calc R . .
C39 C -0.07700(16) 0.5815(2) 0.04633(8) 0.0333(7) Uani 1 1 d . . .
H39 H -0.0738 0.5629 0.0219 0.040 Uiso 1 1 calc R . .
C40 C 0.20097(17) 0.5001(2) 0.26817(8) 0.0376(7) Uani 1 1 d . . .
H40 H 0.2476 0.4649 0.2736 0.045 Uiso 1 1 calc R . .
C41 C 0.4193(2) 0.3015(2) 0.14985(12) 0.0577(10) Uani 1 1 d . . .
H41 H 0.4721 0.3154 0.1612 0.069 Uiso 1 1 calc R . .
C42 C 0.7064(2) 0.6757(2) 0.17805(10) 0.0585(10) Uani 1 1 d . . .
H42 H 0.7407 0.6379 0.1950 0.070 Uiso 1 1 calc R . .
C43 C 0.2827(2) 0.29941(18) 0.15273(9) 0.0385(7) Uani 1 1 d . . .
C44 C 0.6677(2) 0.7463(2) 0.19151(9) 0.0463(8) Uani 1 1 d . . .
C45 C 0.09888(19) 0.3276(2) 0.21290(10) 0.0472(8) Uani 1 1 d . . .
H45 H 0.0579 0.3323 0.2263 0.057 Uiso 1 1 calc R . .
C46 C 0.21068(16) 0.39192(18) 0.19301(7) 0.0276(6) Uani 1 1 d . . .
C47 C 0.70706(16) 0.6773(2) 0.06071(9) 0.0394(7) Uani 1 1 d . . .
H47 H 0.7566 0.6812 0.0774 0.047 Uiso 1 1 calc R . .
C48 C -0.09016(18) 0.8937(2) 0.15981(9) 0.0418(8) Uani 1 1 d . . .
C49 C -0.08351(16) 0.6323(2) 0.11764(9) 0.0423(8) Uani 1 1 d . . .
H49 H -0.0857 0.6505 0.1422 0.051 Uiso 1 1 calc R . .
C50 C 0.41344(18) 0.5560(2) -0.06501(8) 0.0402(7) Uani 1 1 d . . .
H50 H 0.4090 0.5020 -0.0793 0.048 Uiso 1 1 calc R . .
C51 C -0.07673(16) 0.5170(2) 0.07361(8) 0.0378(7) Uani 1 1 d . . .
H51 H -0.0751 0.4547 0.0674 0.045 Uiso 1 1 calc R . .
C52 C -0.0548(2) 0.8327(2) 0.18653(9) 0.0462(8) Uani 1 1 d . . .
H52 H -0.0827 0.7802 0.1912 0.055 Uiso 1 1 calc R . .
C53 C 0.6773(3) 0.7606(3) 0.23321(10) 0.0719(12) Uani 1 1 d . . .
H53A H 0.6414 0.7204 0.2428 0.108 Uiso 1 1 calc R . .
H53B H 0.6652 0.8237 0.2381 0.108 Uiso 1 1 calc R . .
H53C H 0.7314 0.7470 0.2456 0.108 Uiso 1 1 calc R . .
C54 C 0.2804(2) 0.6014(3) -0.10149(10) 0.0639(11) Uani 1 1 d . . .
H54A H 0.2432 0.5651 -0.0910 0.096 Uiso 1 1 calc R . .
H54B H 0.2950 0.5684 -0.1222 0.096 Uiso 1 1 calc R . .
H54C H 0.2559 0.6591 -0.1106 0.096 Uiso 1 1 calc R . .
C55 C 0.4708(3) 0.2413(3) 0.09562(14) 0.104(2) Uani 1 1 d . . .
H55A H 0.4504 0.2164 0.0707 0.156 Uiso 1 1 calc R . .
H55B H 0.5051 0.1966 0.1106 0.156 Uiso 1 1 calc R . .
H55C H 0.5007 0.2965 0.0935 0.156 Uiso 1 1 calc R . .
C56 C 0.1463(2) 0.9337(2) 0.26427(9) 0.0473(8) Uani 1 1 d . . .
H56 H 0.1000 0.9224 0.2734 0.057 Uiso 1 1 calc R . .
C57 C 0.0666(2) 0.6022(2) 0.25411(10) 0.0501(9) Uani 1 1 d . . .
H57 H 0.0195 0.6366 0.2491 0.060 Uiso 1 1 calc R . .
C58 C 0.3598(2) 0.3192(2) 0.16886(10) 0.0423(8) Uani 1 1 d . . .
H58 H 0.3721 0.3451 0.1931 0.051 Uiso 1 1 calc R . .
C59 C -0.17393(19) 0.8792(2) 0.13880(11) 0.0556(9) Uani 1 1 d . . .
H59A H -0.2099 0.9132 0.1510 0.083 Uiso 1 1 calc R . .
H59B H -0.1867 0.8146 0.1387 0.083 Uiso 1 1 calc R . .
H59C H -0.1793 0.9005 0.1131 0.083 Uiso 1 1 calc R . .
C60 C 0.08265(18) 0.9088(2) -0.03606(9) 0.0430(8) Uani 1 1 d . . .
H60 H 0.0695 0.9522 -0.0192 0.052 Uiso 1 1 calc R . .
C61 C 0.50036(18) 1.0312(2) 0.20596(9) 0.0427(8) Uani 1 1 d . . .
C62 C -0.14680(19) 0.8710(2) -0.00922(11) 0.0538(10) Uani 1 1 d . . .
H62 H -0.1893 0.9126 -0.0140 0.065 Uiso 1 1 calc R . .
C63 C 0.43243(19) 1.0806(2) 0.19169(10) 0.0465(8) Uani 1 1 d . . .
H63 H 0.4348 1.1286 0.1748 0.056 Uiso 1 1 calc R . .
C64 C -0.04652(18) 0.9690(2) 0.15360(9) 0.0435(8) Uani 1 1 d . . .
H64 H -0.0690 1.0116 0.1350 0.052 Uiso 1 1 calc R . .
C65 C 0.07533(18) 0.5311(2) 0.23099(9) 0.0459(8) Uani 1 1 d . . .
H65 H 0.0343 0.5176 0.2103 0.055 Uiso 1 1 calc R . .
C66 C 0.0590(2) 0.7683(2) -0.06781(10) 0.0503(9) Uani 1 1 d . . .
H66 H 0.0299 0.7138 -0.0731 0.060 Uiso 1 1 calc R . .
C67 C 0.42748(16) 0.7128(2) -0.02321(8) 0.0329(7) Uani 1 1 d . . .
H67 H 0.4315 0.7671 -0.0091 0.039 Uiso 1 1 calc R . .
C68 C 0.06383(17) 0.9225(2) 0.20107(8) 0.0347(7) Uani 1 1 d . . .
C69 C 0.16483(19) 0.8651(2) -0.07853(9) 0.0463(8) Uani 1 1 d . . .
C70 C 0.1652(2) 0.2419(2) 0.17347(9) 0.0452(8) Uani 1 1 d . . .
H70 H 0.1701 0.1879 0.1600 0.054 Uiso 1 1 calc R . .
C71 C 0.2159(2) 0.9444(2) 0.28911(9) 0.0522(9) Uani 1 1 d . . .
H71 H 0.2178 0.9393 0.3151 0.063 Uiso 1 1 calc R . .
C72 C 0.62022(18) 0.8008(2) 0.16611(9) 0.0448(8) Uani 1 1 d . . .
H72 H 0.5939 0.8501 0.1748 0.054 Uiso 1 1 calc R . .
C73 C 0.4027(3) 0.2634(2) 0.11429(12) 0.0649(13) Uani 1 1 d . . .
C74 C 0.36157(17) 0.6973(2) -0.05050(8) 0.0384(7) Uani 1 1 d . . .
H74 H 0.3210 0.7413 -0.0548 0.046 Uiso 1 1 calc R . .
C75 C 0.3255(3) 0.2455(2) 0.09831(12) 0.0676(12) Uani 1 1 d . . .
H75 H 0.3129 0.2211 0.0738 0.081 Uiso 1 1 calc R . .
C76 C 0.2317(2) 0.8841(3) -0.09772(11) 0.0637(11) Uani 1 1 d . . .
H76A H 0.2139 0.9255 -0.1186 0.096 Uiso 1 1 calc R . .
H76B H 0.2495 0.8273 -0.1070 0.096 Uiso 1 1 calc R . .
H76C H 0.2751 0.9119 -0.0800 0.096 Uiso 1 1 calc R . .
C77 C 0.63323(17) 0.6482(2) -0.00029(9) 0.0367(7) Uani 1 1 d . . .
H77 H 0.6318 0.6327 -0.0255 0.044 Uiso 1 1 calc R . .
C78 C 0.14432(19) 0.9258(2) -0.05348(9) 0.0479(8) Uani 1 1 d . . .
H78 H 0.1733 0.9803 -0.0481 0.057 Uiso 1 1 calc R . .
C79 C 0.5772(2) 1.0541(3) 0.19490(11) 0.0617(10) Uani 1 1 d . . .
H79A H 0.6210 1.0321 0.2141 0.093 Uiso 1 1 calc R . .
H79B H 0.5814 1.1199 0.1924 0.093 Uiso 1 1 calc R . .
H79C H 0.5788 1.0252 0.1711 0.093 Uiso 1 1 calc R . .
C80 C 0.1058(2) 0.2493(2) 0.19290(11) 0.0554(10) Uani 1 1 d . . .
H80 H 0.0697 0.2011 0.1926 0.066 Uiso 1 1 calc R . .
C81 C 0.21822(17) 0.31242(19) 0.17328(8) 0.0328(7) Uani 1 1 d . . .
C82 C 0.2668(2) 0.2619(2) 0.11689(10) 0.0535(9) Uani 1 1 d . . .
H82 H 0.2142 0.2477 0.1053 0.064 Uiso 1 1 calc R . .
C83 C 0.1155(2) 0.7031(2) 0.30986(10) 0.0594(10) Uani 1 1 d . . .
H83A H 0.0990 0.6800 0.3321 0.089 Uiso 1 1 calc R . .
H83B H 0.0757 0.7449 0.2966 0.089 Uiso 1 1 calc R . .
H83C H 0.1656 0.7349 0.3173 0.089 Uiso 1 1 calc R . .
O14 O 0.11962(12) 0.85847(14) 0.07595(6) 0.0371(5) Uani 1 1 d . . .
O18 O 0.14810(11) 0.51593(13) 0.09351(5) 0.0318(4) Uani 1 1 d . . .
O16 O 0.40528(10) 0.59834(14) 0.18405(6) 0.0350(5) Uani 1 1 d . . .
O15 O 0.28044(13) 0.72708(14) 0.19792(5) 0.0368(5) Uani 1 1 d . . .
O13 O 0.26814(14) 0.95673(14) 0.09668(6) 0.0469(6) Uani 1 1 d . . .
O19 O 0.19654(11) 0.56304(13) 0.02069(5) 0.0308(5) Uani 1 1 d . . .
C200 C 0.12115(15) 0.69218(19) 0.13612(8) 0.0289(6) Uani 1 1 d . . .
H20A H 0.0759 0.6826 0.1157 0.043 Uiso 1 1 calc R . .
H20B H 0.1141 0.7486 0.1491 0.043 Uiso 1 1 calc R . .
H20C H 0.1256 0.6414 0.1536 0.043 Uiso 1 1 calc R . .
C84 C 0.1179(2) 0.4342(2) 0.07522(10) 0.0486(9) Uani 1 1 d . . .
H84A H 0.0741 0.4485 0.0546 0.073 Uiso 1 1 calc R . .
H84B H 0.0995 0.3945 0.0930 0.073 Uiso 1 1 calc R . .
H84C H 0.1594 0.4037 0.0655 0.073 Uiso 1 1 calc R . .
C85 C 0.24477(17) 0.80425(19) 0.02542(7) 0.0332(7) Uani 1 1 d . . .
H85A H 0.2919 0.8013 0.0148 0.050 Uiso 1 1 calc R . .
H85B H 0.2323 0.8677 0.0295 0.050 Uiso 1 1 calc R . .
H85C H 0.2007 0.7762 0.0082 0.050 Uiso 1 1 calc R . .
C86 C 0.40518(16) 0.8174(2) 0.15590(8) 0.0350(7) Uani 1 1 d . . .
H86A H 0.4342 0.7785 0.1757 0.053 Uiso 1 1 calc R . .
H86B H 0.3801 0.8667 0.1670 0.053 Uiso 1 1 calc R . .
H86C H 0.4415 0.8429 0.1415 0.053 Uiso 1 1 calc R . .
C201 C 0.33522(16) 0.50207(17) 0.09503(8) 0.0320(7) Uani 1 1 d . . .
H20D H 0.3105 0.4786 0.0704 0.048 Uiso 1 1 calc R . .
H20E H 0.3212 0.4634 0.1144 0.048 Uiso 1 1 calc R . .
H20F H 0.3923 0.5023 0.0976 0.048 Uiso 1 1 calc R . .
C87 C 0.48118(18) 0.5816(2) 0.17708(11) 0.0533(9) Uani 1 1 d . . .
H87A H 0.4848 0.5183 0.1696 0.080 Uiso 1 1 calc R . .
H87B H 0.5207 0.5933 0.1998 0.080 Uiso 1 1 calc R . .
H87C H 0.4904 0.6215 0.1571 0.080 Uiso 1 1 calc R . .
C88 C 0.1215(2) 0.7864(2) -0.08543(10) 0.0556(10) Uani 1 1 d . . .
H88 H 0.1343 0.7435 -0.1025 0.067 Uiso 1 1 calc R . .
C89 C 0.25050(18) 0.5777(2) -0.00320(9) 0.0432(8) Uani 1 1 d . . .
H89A H 0.2371 0.6341 -0.0171 0.065 Uiso 1 1 calc R . .
H89B H 0.2475 0.5271 -0.0207 0.065 Uiso 1 1 calc R . .
H89C H 0.3039 0.5821 0.0118 0.065 Uiso 1 1 calc R . .
C90 C 0.3398(2) 0.9917(3) 0.08930(11) 0.0632(10) Uani 1 1 d . . .
H90A H 0.3727 1.0138 0.1125 0.095 Uiso 1 1 calc R . .
H90B H 0.3282 1.0417 0.0714 0.095 Uiso 1 1 calc R . .
H90C H 0.3675 0.9437 0.0789 0.095 Uiso 1 1 calc R . .
C91 C 0.2682(3) 0.7073(3) 0.23248(10) 0.0934(18) Uani 1 1 d . . .
H91A H 0.2124 0.6941 0.2309 0.140 Uiso 1 1 calc R . .
H91B H 0.2836 0.7591 0.2490 0.140 Uiso 1 1 calc R . .
H91C H 0.2996 0.6543 0.2424 0.140 Uiso 1 1 calc R . .
C202 C 0.05825(18) 0.9066(2) 0.08726(10) 0.0457(8) Uani 1 1 d . . .
H20G H 0.0350 0.8687 0.1040 0.069 Uiso 1 1 calc R . .
H20H H 0.0180 0.9224 0.0653 0.069 Uiso 1 1 calc R . .
H20I H 0.0793 0.9620 0.1003 0.069 Uiso 1 1 calc R . .
O501 O 0.4714(3) 0.9453(3) 0.03384(13) 0.0505(12) Uani 0.50 1 d P . .
H501 H 0.4738 0.8919 0.0418 0.076 Uiso 0.50 1 calc PR . .
C502 C 0.5252(5) 1.0040(5) 0.0610(2) 0.072(2) Uani 0.50 1 d P . .
H50A H 0.5052 1.0091 0.0840 0.107 Uiso 0.50 1 calc PR . .
H50B H 0.5279 1.0643 0.0502 0.107 Uiso 0.50 1 calc PR . .
H50C H 0.5777 0.9770 0.0666 0.107 Uiso 0.50 1 calc PR . .
H1 H 0.102(3) 0.812(3) 0.0656(14) 0.107 Uiso 1 1 d . . .
H2 H 0.153(3) 0.574(3) 0.0087(14) 0.107 Uiso 1 1 d . . .
H3 H 0.262(3) 0.779(3) 0.1886(14) 0.107 Uiso 1 1 d . . .
H4 H 0.390(3) 0.548(3) 0.1989(13) 0.107 Uiso 1 1 d . . .
H5 H 0.182(2) 0.508(3) 0.1187(13) 0.107 Uiso 1 1 d . . .
H6 H 0.244(2) 0.993(3) 0.1186(13) 0.107 Uiso 1 1 d . . .
C1S C 0.6519(4) 0.9023(5) 0.0160(3) 0.062(2) Uani 0.50 1 d P . .
H1S1 H 0.6929 0.8782 0.0360 0.093 Uiso 0.50 1 calc PR . .
H1S2 H 0.6493 0.8661 -0.0065 0.093 Uiso 0.50 1 calc PR . .
H1S3 H 0.6012 0.8998 0.0236 0.093 Uiso 0.50 1 calc PR . .
O1S O 0.6676(3) 0.9832(4) 0.00959(15) 0.0618(14) Uani 0.50 1 d P . .
H1S H 0.6326 1.0174 0.0146 0.093 Uiso 0.50 1 calc PR . .
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 O5 2.0927(17) . ?
Fe1 O4 2.1045(17) . ?
Fe1 O7 2.1137(17) . ?
Fe1 O19 2.1272(19) . ?
Fe1 O18 2.1408(19) . ?
Fe1 O8 2.2228(17) . ?
Fe2 O5 2.1046(17) . ?
Fe2 O16 2.1144(18) . ?
Fe2 O15 2.1246(19) . ?
Fe2 O9 2.1259(17) . ?
Fe2 O6 2.1569(17) . ?
Fe2 O7 2.1589(17) . ?
Fe3 O5 2.1000(17) . ?
Fe3 O11 2.1074(18) . ?
Fe3 O13 2.116(2) . ?
Fe3 O14 2.142(2) . ?
Fe3 O8 2.1428(17) . ?
Fe3 O6 2.1722(17) . ?
Fe4 O8 2.0367(17) . ?
Fe4 O6 2.0415(17) . ?
Fe4 O7 2.0620(17) . ?
Fe4 O1 2.096(2) . ?
Fe4 O2 2.2099(19) . ?
O5 C200 1.435(3) . ?
O6 C86 1.423(3) . ?
O8 C85 1.434(3) . ?
O7 C201 1.429(3) . ?
O9 C14 1.275(3) . ?
O4 C4 1.274(3) . ?
O11 C7 1.279(3) . ?
O10 C14 1.234(3) . ?
O12 C7 1.238(3) . ?
O3 C4 1.231(3) . ?
O2 C11 1.257(3) . ?
C1 C5 1.401(4) . ?
C1 C18 1.413(4) . ?
C1 C4 1.517(4) . ?
C2 C39 1.393(4) . ?
C2 C38 1.394(4) . ?
C2 C18 1.485(4) . ?
C3 C47 1.398(4) . ?
C3 C10 1.412(4) . ?
C3 C15 1.491(4) . ?
C5 C32 1.400(4) . ?
C5 C13 1.497(4) . ?
C6 C56 1.395(4) . ?
C6 C16 1.410(4) . ?
C6 C68 1.482(4) . ?
C7 C16 1.512(4) . ?
C8 C10 1.400(4) . ?
C8 C77 1.402(4) . ?
C8 C19 1.478(4) . ?
C9 C35 1.390(4) . ?
C9 C12 1.393(4) . ?
C10 C11 1.506(3) . ?
C11 O1 1.246(3) . ?
C12 C17 1.394(4) . ?
C12 C20 1.496(4) . ?
C13 C60 1.377(4) . ?
C13 C66 1.383(5) . ?
C14 C46 1.514(4) . ?
C15 C26 1.383(4) . ?
C15 C33 1.389(4) . ?
C16 C20 1.402(4) . ?
C17 C63 1.382(4) . ?
C18 C22 1.379(4) . ?
C19 C67 1.402(4) . ?
C19 C27 1.402(4) . ?
C20 C28 1.395(4) . ?
C21 C34 1.379(4) . ?
C21 C57 1.384(5) . ?
C21 C83 1.517(4) . ?
C22 C62 1.381(5) . ?
C23 C29 1.509(4) . ?
C24 C40 1.385(4) . ?
C24 C65 1.388(4) . ?
C24 C25 1.492(4) . ?
C25 C45 1.388(4) . ?
C25 C46 1.412(4) . ?
C26 C42 1.388(5) . ?
C27 C50 1.375(4) . ?
C28 C71 1.380(5) . ?
C29 C49 1.383(4) . ?
C29 C51 1.386(4) . ?
C30 C52 1.381(5) . ?
C30 C68 1.386(4) . ?
C31 C77 1.367(4) . ?
C31 C47 1.377(4) . ?
C32 C62 1.379(5) . ?
C33 C72 1.390(4) . ?
C34 C40 1.387(4) . ?
C35 C61 1.376(4) . ?
C36 C64 1.380(4) . ?
C36 C68 1.390(4) . ?
C37 C74 1.384(4) . ?
C37 C50 1.392(4) . ?
C37 C54 1.511(4) . ?
C38 C49 1.388(4) . ?
C39 C51 1.381(4) . ?
C41 C58 1.390(4) . ?
C41 C73 1.395(6) . ?
C42 C44 1.387(5) . ?
C43 C58 1.381(5) . ?
C43 C82 1.401(5) . ?
C43 C81 1.490(4) . ?
C44 C72 1.371(5) . ?
C44 C53 1.519(5) . ?
C45 C80 1.387(5) . ?
C46 C81 1.400(4) . ?
C48 C52 1.379(5) . ?
C48 C64 1.392(4) . ?
C48 C59 1.518(4) . ?
C55 C73 1.524(5) . ?
C56 C71 1.367(5) . ?
C57 C65 1.378(4) . ?
C60 C78 1.382(4) . ?
C61 C63 1.396(4) . ?
C61 C79 1.515(4) . ?
C66 C88 1.402(5) . ?
C67 C74 1.378(4) . ?
C69 C88 1.380(5) . ?
C69 C78 1.383(5) . ?
C69 C76 1.508(5) . ?
C70 C80 1.378(4) . ?
C70 C81 1.393(4) . ?
C73 C75 1.376(6) . ?
C75 C82 1.364(5) . ?
O14 C202 1.416(3) . ?
O18 C84 1.427(3) . ?
O16 C87 1.420(3) . ?
O15 C91 1.362(4) . ?
O13 C90 1.427(4) . ?
O19 C89 1.429(3) . ?
O501 C502 1.494(9) . ?
C1S O1S 1.259(7) . ?
