#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/26/4062654.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_4062654
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om040015w
_journal_year                    2004
_chemical_formula_sum            'C95.5 H110 Al8 Fe6 N2'
_chemical_formula_weight         1836.80
_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                91.414(3)
_cell_angle_beta                 96.971(3)
_cell_angle_gamma                113.825(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7085(5)
_cell_length_b                   14.8859(6)
_cell_length_c                   25.9940(10)
_cell_measurement_temperature    133(2)
_cell_volume                     4450.4(3)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.371
_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_original_formula_sum        'C95.50 H110 Al8 Fe6 N2'
_cod_database_code               4062654
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
Al1 Al 0.19176(12) 1.03588(10) -0.00344(6) 0.0353(3) Uani 1 1 d . . .
H1 H 0.317(5) 1.061(4) 0.007(2) 0.050(15) Uiso 1 1 d . . .
Al2 Al -0.03845(13) 0.96840(10) 0.08264(5) 0.0356(3) Uani 1 1 d . . .
H2 H -0.056(4) 0.954(3) 0.1391(19) 0.035(13) Uiso 1 1 d . . .
Al3 Al -0.04141(13) 1.13110(10) -0.02519(6) 0.0363(3) Uani 1 1 d . . .
H3 H -0.052(4) 1.227(4) -0.0376(19) 0.039(13) Uiso 1 1 d . . .
Al4 Al 0.10582(12) 1.12873(10) 0.05153(5) 0.0316(3) Uani 1 1 d . . .
Fe1A Fe 0.30967(15) 0.8668(2) 0.18257(10) 0.0334(7) Uiso 0.648(16) 1 d P A 1
C3A C 0.2193(12) 0.9102(7) 0.1256(5) 0.057(10) Uiso 0.648(16) 1 d PG A 1
C4A C 0.1421(9) 0.8361(8) 0.1530(5) 0.035(4) Uiso 0.648(16) 1 d PG A 1
H4AA H 0.0822 0.8412 0.1698 0.041 Uiso 0.648(16) 1 calc PR A 1
C5A C 0.1702(8) 0.7531(6) 0.1507(4) 0.042(3) Uiso 0.648(16) 1 d PG A 1
H5AA H 0.1324 0.6929 0.1658 0.050 Uiso 0.648(16) 1 calc PR A 1
C6A C 0.2648(9) 0.7758(7) 0.1221(4) 0.050(3) Uiso 0.648(16) 1 d PG A 1
H6AA H 0.3013 0.7335 0.1146 0.060 Uiso 0.648(16) 1 calc PR A 1
C7A C 0.2951(9) 0.8729(7) 0.1065(5) 0.052(4) Uiso 0.648(16) 1 d PG A 1
H7AA H 0.3555 0.9069 0.0868 0.062 Uiso 0.648(16) 1 calc PR A 1
C8A C 0.3609(7) 0.8486(6) 0.2611(2) 0.065(4) Uiso 0.648(16) 1 d PG A 1
H8AA H 0.3254 0.7908 0.2785 0.078 Uiso 0.648(16) 1 calc PR A 1
C9A C 0.4506(6) 0.8667(7) 0.2299(3) 0.060(3) Uiso 0.648(16) 1 d PG A 1
H9AA H 0.4856 0.8230 0.2227 0.072 Uiso 0.648(16) 1 calc PR A 1
C10A C 0.4787(4) 0.9614(5) 0.2114(3) 0.065(3) Uiso 0.648(16) 1 d PG A 1
H10B H 0.5359 0.9923 0.1896 0.078 Uiso 0.648(16) 1 calc PR A 1
C11A C 0.4065(9) 1.0019(4) 0.2311(4) 0.068(4) Uiso 0.648(16) 1 d PG A 1
H11B H 0.4068 1.0646 0.2249 0.082 Uiso 0.648(16) 1 calc PR A 1
C12A C 0.3336(9) 0.9322(6) 0.2619(3) 0.067(4) Uiso 0.648(16) 1 d PG A 1
H12B H 0.2767 0.9400 0.2798 0.080 Uiso 0.648(16) 1 calc PR A 1
Fe1B Fe 0.3143(4) 0.8833(5) 0.1891(2) 0.0648(17) Uiso 0.352(16) 1 d PR A 2
C3B C 0.2222(17) 0.9113(10) 0.1239(8) 0.024(10) Uiso 0.352(16) 1 d PG A 2
C4B C 0.1432(19) 0.8470(15) 0.1546(9) 0.063(12) Uiso 0.352(16) 1 d PG A 2
H4BA H 0.0931 0.8627 0.1738 0.075 Uiso 0.352(16) 1 calc PR A 2
C5B C 0.1522(18) 0.7550(12) 0.1514(8) 0.056(8) Uiso 0.352(16) 1 d PG A 2
H5BA H 0.1091 0.6984 0.1682 0.068 Uiso 0.352(16) 1 calc PR A 2
C6B C 0.2368(16) 0.7625(10) 0.1188(7) 0.043(5) Uiso 0.352(16) 1 d PG A 2
H6BA H 0.2603 0.7118 0.1099 0.052 Uiso 0.352(16) 1 calc PR A 2
C7B C 0.2801(15) 0.8591(11) 0.1018(7) 0.037(6) Uiso 0.352(16) 1 d PG A 2
H7BA H 0.3376 0.8844 0.0795 0.045 Uiso 0.352(16) 1 calc PR A 2
C8B C 0.3590(11) 0.8284(10) 0.2524(5) 0.038(4) Uiso 0.352(16) 1 d PG A 2
H8BA H 0.3173 0.7698 0.2680 0.046 Uiso 0.352(16) 1 calc PR A 2
C9B C 0.4464(11) 0.8419(10) 0.2205(5) 0.054(5) Uiso 0.352(16) 1 d PG A 2
H9BA H 0.4736 0.7939 0.2110 0.065 Uiso 0.352(16) 1 calc PR A 2
C10B C 0.4861(10) 0.9397(11) 0.2052(5) 0.049(5) Uiso 0.352(16) 1 d PG A 2
H10C H 0.5446 0.9686 0.1837 0.059 Uiso 0.352(16) 1 calc PR A 2
C11B C 0.4232(12) 0.9867(9) 0.2277(6) 0.046(5) Uiso 0.352(16) 1 d PG A 2
H11C H 0.4321 1.0526 0.2239 0.055 Uiso 0.352(16) 1 calc PR A 2
C12B C 0.3446(12) 0.9179(11) 0.2569(6) 0.053(6) Uiso 0.352(16) 1 d PG A 2
H12C H 0.2917 0.9297 0.2760 0.064 Uiso 0.352(16) 1 calc PR A 2
C1 C 0.1312(4) 1.0063(3) 0.06793(19) 0.0363(10) Uani 1 1 d . . .
C2 C 0.2228(5) 1.0091(4) 0.1146(2) 0.0436(12) Uani 1 1 d . . .
H2A H 0.3014 1.0517 0.1071 0.052 Uiso 1 1 calc R A 1
H2B H 0.2093 1.0393 0.1461 0.052 Uiso 1 1 calc R A 1
C13 C -0.0672(4) 1.0851(3) 0.04947(18) 0.0351(10) Uani 1 1 d . . .
C14 C -0.1169(4) 1.1391(4) 0.0866(2) 0.0431(12) Uani 1 1 d . . .
H14A H -0.1162 1.1126 0.1212 0.052 Uiso 1 1 calc R B 1
H14B H -0.0645 1.2101 0.0912 0.052 Uiso 1 1 calc R B 1
C25 C 0.1299(4) 1.1423(3) -0.02389(19) 0.0363(11) Uani 1 1 d . . .
C26 C 0.2180(5) 1.2415(4) -0.0419(2) 0.0486(13) Uani 1 1 d . . .
H26A H 0.1892 1.2930 -0.0361 0.058 Uiso 1 1 calc R C 1
H26B H 0.2934 1.2613 -0.0192 0.058 Uiso 1 1 calc R C 1
Fe2A Fe -0.3279(6) 1.1934(4) 0.1012(4) 0.0513(11) Uani 0.574(4) 1 d P D 1
C15A C -0.2353(5) 1.1286(6) 0.0678(3) 0.039(2) Uiso 0.574(4) 1 d PG D 1
C16A C -0.2632(6) 1.1901(5) 0.0328(3) 0.054(3) Uiso 0.574(4) 1 d PG D 1
H16A H -0.2092 1.2439 0.0177 0.065 Uiso 0.574(4) 1 calc PR D 1
C17A C -0.3860(7) 1.1571(7) 0.0242(3) 0.055(3) Uiso 0.574(4) 1 d PG D 1
H17A H -0.4285 1.1849 0.0025 0.066 Uiso 0.574(4) 1 calc PR D 1
C18A C -0.4340(5) 1.0752(6) 0.0540(3) 0.062(3) Uiso 0.574(4) 1 d PG D 1
H18A H -0.5143 1.0386 0.0556 0.075 Uiso 0.574(4) 1 calc PR D 1
C19A C -0.3409(6) 1.0576(5) 0.0809(3) 0.052(2) Uiso 0.574(4) 1 d PG D 1
H19A H -0.3480 1.0071 0.1037 0.063 Uiso 0.574(4) 1 calc PR D 1
C20A C -0.3812(5) 1.3010(4) 0.1278(2) 0.0364(19) Uiso 0.574(4) 1 d PG D 1
H20A H -0.4293 1.3272 0.1086 0.044 Uiso 0.574(4) 1 calc PR D 1
C21A C -0.4200(4) 1.2129(4) 0.1536(2) 0.0327(18) Uiso 0.574(4) 1 d PG D 1
H21A H -0.4987 1.1698 0.1548 0.039 Uiso 0.574(4) 1 calc PR D 1
C22A C -0.3206(5) 1.2006(4) 0.1775(2) 0.0383(19) Uiso 0.574(4) 1 d PG D 1
H22A H -0.3211 1.1478 0.1974 0.046 Uiso 0.574(4) 1 calc PR D 1
C23A C -0.2203(4) 1.2811(4) 0.1663(2) 0.0330(17) Uiso 0.574(4) 1 d PG D 1
H23A H -0.1419 1.2916 0.1775 0.040 Uiso 0.574(4) 1 calc PR D 1
C24A C -0.2577(5) 1.3432(4) 0.1356(3) 0.051(2) Uiso 0.574(4) 1 d PG D 1
H24A H -0.2088 1.4024 0.1226 0.061 Uiso 0.574(4) 1 calc PR D 1
Fe2B Fe -0.3080(9) 1.2217(5) 0.0979(5) 0.0513(11) Uani 0.43 1 d P D 2
C15B C -0.2210(8) 1.1555(8) 0.0620(4) 0.039(3) Uiso 0.426(4) 1 d PG D 2
C16B C -0.2182(9) 1.2400(8) 0.0370(5) 0.062(4) Uiso 0.426(4) 1 d PG D 2
H16B H -0.1504 1.2968 0.0333 0.075 Uiso 0.426(4) 1 calc PR D 2
C17B C -0.3345(11) 1.2247(10) 0.0185(5) 0.089(6) Uiso 0.426(4) 1 d PG D 2
H17B H -0.3581 1.2694 0.0002 0.107 Uiso 0.426(4) 1 calc PR D 2
C18B C -0.4092(7) 1.1307(10) 0.0321(6) 0.076(6) Uiso 0.426(4) 1 d PG D 2
H18B H -0.4916 1.1015 0.0245 0.091 Uiso 0.426(4) 1 calc PR D 2
C19B C -0.3391(9) 1.0880(7) 0.0590(5) 0.064(4) Uiso 0.426(4) 1 d PG D 2
H19B H -0.3663 1.0252 0.0726 0.076 Uiso 0.426(4) 1 calc PR D 2
C20B C -0.4204(9) 1.2400(13) 0.1419(5) 0.108(8) Uiso 0.426(4) 1 d PG D 2
H20B H -0.5016 1.2197 0.1318 0.129 Uiso 0.426(4) 1 calc PR D 2
C21B C -0.3675(11) 1.1944(11) 0.1775(5) 0.151(12) Uiso 0.426(4) 1 d PG D 2
H21B H -0.4070 1.1383 0.1953 0.181 Uiso 0.426(4) 1 calc PR D 2
C22B C -0.2451(10) 1.2474(11) 0.1817(4) 0.133(10) Uiso 0.426(4) 1 d PG D 2
H22B H -0.1884 1.2330 0.2028 0.159 Uiso 0.426(4) 1 calc PR D 2
C23B C -0.2224(9) 1.3258(10) 0.1487(4) 0.096(6) Uiso 0.426(4) 1 d PG D 2
H23B H -0.1479 1.3730 0.1439 0.115 Uiso 0.426(4) 1 calc PR D 2
C24B C -0.3308(10) 1.3212(12) 0.1241(5) 0.210(18) Uiso 0.426(4) 1 d PG D 2
H24B H -0.3414 1.3647 0.1000 0.251 Uiso 0.426(4) 1 calc PR D 2
Fe3A Fe 0.36216(15) 1.34849(12) -0.13074(7) 0.0465(5) Uani 0.568(3) 1 d PG E 1
C27A C 0.2391(6) 1.2402(5) -0.09691(19) 0.0348(19) Uiso 0.568(3) 1 d PG E 1
C28A C 0.3096(6) 1.2036(5) -0.1214(3) 0.054(2) Uiso 0.568(3) 1 d PG E 1
H28A H 0.3566 1.1738 -0.1048 0.064 Uiso 0.568(3) 1 calc PR E 1
C29A C 0.2974(7) 1.2196(6) -0.1750(2) 0.056(3) Uiso 0.568(3) 1 d PG E 1
H29A H 0.3348 1.2022 -0.2006 0.067 Uiso 0.568(3) 1 calc PR E 1
C30A C 0.2194(7) 1.2659(6) -0.1837(2) 0.067(3) Uiso 0.568(3) 1 d PG E 1
H30A H 0.1955 1.2851 -0.2161 0.081 Uiso 0.568(3) 1 calc PR E 1
C31A C 0.1834(6) 1.2787(5) -0.1354(3) 0.053(2) Uiso 0.568(3) 1 d PG E 1
H31A H 0.1312 1.3079 -0.1299 0.064 Uiso 0.568(3) 1 calc PR E 1
C32A C 0.4981(9) 1.4483(8) -0.1615(3) 0.052(3) Uiso 0.568(3) 1 d PG E 1
H32A H 0.5202 1.4407 -0.1944 0.062 Uiso 0.568(3) 1 calc PR E 1
C33A C 0.4182(8) 1.4887(7) -0.1514(3) 0.071(3) Uiso 0.568(3) 1 d PG E 1
H33A H 0.3773 1.5130 -0.1764 0.086 Uiso 0.568(3) 1 calc PR E 1
C34A C 0.4100(8) 1.4866(7) -0.0974(4) 0.060(3) Uiso 0.568(3) 1 d PG E 1
H34A H 0.3627 1.5092 -0.0799 0.072 Uiso 0.568(3) 1 calc PR E 1
C35A C 0.4850(9) 1.4449(7) -0.0741(3) 0.064(3) Uiso 0.568(3) 1 d PG E 1
H35A H 0.4966 1.4346 -0.0383 0.077 Uiso 0.568(3) 1 calc PR E 1
C36A C 0.5394(8) 1.4212(7) -0.1137(3) 0.066(3) Uiso 0.568(3) 1 d PG E 1
H36A H 0.5939 1.3922 -0.1091 0.079 Uiso 0.568(3) 1 calc PR E 1
Fe3B Fe 0.4121(2) 1.33474(16) -0.11434(9) 0.0465(5) Uani 0.43 1 d P E 2
C27B C 0.2789(9) 1.2295(8) -0.0847(3) 0.041(3) Uiso 0.432(3) 1 d PG E 2
C28B C 0.3789(10) 1.2087(10) -0.0758(4) 0.079(5) Uiso 0.432(3) 1 d PG E 2
H28B H 0.4167 1.2037 -0.0429 0.094 Uiso 0.432(3) 1 calc PR E 2
C29B C 0.4126(9) 1.1969(10) -0.1248(5) 0.089(5) Uiso 0.432(3) 1 d PG E 2
H29B H 0.4769 1.1825 -0.1303 0.106 Uiso 0.432(3) 1 calc PR E 2
C30B C 0.3334(11) 1.2103(9) -0.1640(3) 0.060(4) Uiso 0.432(3) 1 d PG E 2
H30B H 0.3353 1.2065 -0.2004 0.071 Uiso 0.432(3) 1 calc PR E 2
C31B C 0.2507(9) 1.2305(9) -0.1392(4) 0.082(5) Uiso 0.432(3) 1 d PG E 2
H31B H 0.1876 1.2426 -0.1562 0.098 Uiso 0.432(3) 1 calc PR E 2
C32B C 0.5213(10) 1.4496(9) -0.1508(3) 0.041(4) Uiso 0.432(3) 1 d PG E 2
H32B H 0.5370 1.4474 -0.1855 0.049 Uiso 0.432(3) 1 calc PR E 2
C33B C 0.4342(9) 1.4757(8) -0.1341(3) 0.052(3) Uiso 0.432(3) 1 d PG E 2
H33B H 0.3814 1.4939 -0.1557 0.063 Uiso 0.432(3) 1 calc PR E 2
C34B C 0.4399(8) 1.4696(7) -0.0794(3) 0.035(2) Uiso 0.432(3) 1 d PG E 2
H34B H 0.3916 1.4831 -0.0581 0.041 Uiso 0.432(3) 1 calc PR E 2
C35B C 0.5305(10) 1.4398(9) -0.0624(3) 0.062(4) Uiso 0.432(3) 1 d PG E 2
H35B H 0.5534 1.4299 -0.0276 0.074 Uiso 0.432(3) 1 calc PR E 2
C36B C 0.5808(10) 1.4275(10) -0.1064(4) 0.074(5) Uiso 0.432(3) 1 d PG E 2
H36B H 0.6433 1.4079 -0.1063 0.089 Uiso 0.432(3) 1 calc PR E 2
C37 C 0.1784(5) 1.3330(4) 0.0822(2) 0.0474(13) Uani 1 1 d . . .
H37A H 0.2262 1.3912 0.1061 0.071 Uiso 1 1 calc R . .
H37B H 0.0961 1.3185 0.0823 0.071 Uiso 1 1 calc R . .
H37C H 0.1978 1.3459 0.0470 0.071 Uiso 1 1 calc R . .
C38 C 0.3274(4) 1.2712(4) 0.0992(2) 0.0477(13) Uani 1 1 d . . .
H38A H 0.3743 1.3300 0.1227 0.072 Uiso 1 1 calc R . .
H38B H 0.3465 1.2836 0.0639 0.072 Uiso 1 1 calc R . .
H38C H 0.3440 1.2156 0.1108 0.072 Uiso 1 1 calc R . .
C39 C 0.1747(5) 1.2290(4) 0.15355(19) 0.0441(12) Uani 1 1 d . . .
H39A H 0.2222 1.2881 0.1768 0.066 Uiso 1 1 calc R . .
H39B H 0.1920 1.1737 0.1651 0.066 Uiso 1 1 calc R . .
H39C H 0.0922 1.2133 0.1543 0.066 Uiso 1 1 calc R . .
N1 N 0.2015(4) 1.2475(3) 0.09923(16) 0.0378(9) Uani 1 1 d . . .
N2 N 0.2044(4) 0.3475(3) 0.47867(16) 0.0363(9) Uani 1 1 d . . .
Al5 Al -0.09503(13) 0.37669(10) 0.43494(6) 0.0347(3) Uani 1 1 d . . .
H5 H -0.143(5) 0.292(4) 0.391(2) 0.055(16) Uiso 1 1 d . . .
Al6 Al 0.17354(12) 0.60684(10) 0.47738(6) 0.0346(3) Uani 1 1 d . . .
H6 H 0.298(5) 0.663(4) 0.464(2) 0.050(15) Uiso 1 1 d . . .
Al7 Al 0.03271(13) 0.43333(10) 0.57626(5) 0.0342(3) Uani 1 1 d . . .
H7 H 0.062(4) 0.384(4) 0.6215(19) 0.037(13) Uiso 1 1 d . . .
Al8 Al 0.10575(12) 0.42079(9) 0.48894(5) 0.0305(3) Uani 1 1 d . . .
Fe4 Fe 0.46651(7) 0.67316(7) 0.67997(3) 0.0490(2) Uani 1 1 d . . .
Fe5 Fe -0.27266(7) 0.03220(5) 0.55489(3) 0.04018(19) Uani 1 1 d . . .
Fe6 Fe 0.12358(7) 0.52820(6) 0.25668(3) 0.04002(19) Uani 1 1 d . . .
C40 C 0.1767(4) 0.5335(3) 0.54469(19) 0.0355(10) Uani 1 1 d . . .
C41 C 0.2993(5) 0.5578(4) 0.5761(2) 0.0443(12) Uani 1 1 d . . .
H41A H 0.3014 0.4963 0.5889 0.053 Uiso 1 1 calc R . .
H41B H 0.3587 0.5833 0.5526 0.053 Uiso 1 1 calc R . .
C42 C 0.3295(4) 0.6319(4) 0.6215(2) 0.0417(12) Uani 1 1 d . . .
C43 C 0.2895(5) 0.6117(5) 0.6703(2) 0.0556(15) Uani 1 1 d . . .
H43A H 0.2418 0.5487 0.6801 0.067 Uiso 1 1 calc R . .
C44 C 0.3328(7) 0.7011(7) 0.7017(3) 0.081(2) Uani 1 1 d . . .
H44A H 0.3199 0.7091 0.7364 0.097 Uiso 1 1 calc R . .
C45 C 0.3972(5) 0.7342(4) 0.6227(3) 0.0567(15) Uani 1 1 d . . .
H45A H 0.4349 0.7688 0.5953 0.068 Uiso 1 1 calc R . .
C46 C 0.3981(7) 0.7756(6) 0.6725(3) 0.081(2) Uani 1 1 d . . .
H46A H 0.4371 0.8434 0.6843 0.097 Uiso 1 1 calc R . .
C47 C 0.5567(5) 0.5903(5) 0.6674(3) 0.0561(15) Uani 1 1 d . . .
H47A H 0.5395 0.5427 0.6390 0.067 Uiso 1 1 calc R . .
C48 C 0.5138(6) 0.5715(6) 0.7156(3) 0.0660(18) Uani 1 1 d . . .
H48A H 0.4631 0.5095 0.7254 0.079 Uiso 1 1 calc R . .
C49 C 0.5599(6) 0.6614(6) 0.7463(3) 0.072(2) Uani 1 1 d . . .
H49A H 0.5456 0.6706 0.7807 0.086 Uiso 1 1 calc R . .
C50 C 0.6311(6) 0.7355(6) 0.7178(3) 0.0689(18) Uani 1 1 d . . .
H50A H 0.6729 0.8032 0.7294 0.083 Uiso 1 1 calc R . .
C51 C 0.6289(5) 0.6910(5) 0.6686(2) 0.0575(15) Uani 1 1 d . . .
H51A H 0.6690 0.7234 0.6413 0.069 Uiso 1 1 calc R . .
C52 C -0.0519(4) 0.3384(3) 0.50923(19) 0.0355(10) Uani 1 1 d . . .
C53 C -0.0885(5) 0.2249(3) 0.5145(2) 0.0422(12) Uani 1 1 d . . .
H53A H -0.0986 0.1918 0.4796 0.051 Uiso 1 1 calc R . .
H53B H -0.0247 0.2158 0.5364 0.051 Uiso 1 1 calc R . .
C54 C -0.1977(4) 0.1761(3) 0.53760(19) 0.0359(11) Uani 1 1 d . . .
C55 C -0.2079(5) 0.1706(3) 0.5916(2) 0.0410(11) Uani 1 1 d . . .
H55A H -0.1455 0.1967 0.6195 0.049 Uiso 1 1 calc R . .
C56 C -0.3278(5) 0.1191(4) 0.5966(2) 0.0465(13) Uani 1 1 d . . .
H56A H -0.3589 0.1049 0.6283 0.056 Uiso 1 1 calc R . .
C57 C -0.3917(5) 0.0932(4) 0.5466(2) 0.0456(13) Uani 1 1 d . . .
H57A H -0.4736 0.0583 0.5386 0.055 Uiso 1 1 calc R . .
C58 C -0.3127(4) 0.1282(3) 0.5100(2) 0.0397(11) Uani 1 1 d . . .
H58A H -0.3330 0.1209 0.4732 0.048 Uiso 1 1 calc R . .
C59 C -0.1633(6) -0.0297(4) 0.5373(3) 0.0631(18) Uani 1 1 d . . .
H59A H -0.0913 0.0033 0.5248 0.076 Uiso 1 1 calc R . .
C60 C -0.1804(6) -0.0388(4) 0.5910(3) 0.0574(15) Uani 1 1 d . . .
H60A H -0.1220 -0.0127 0.6205 0.069 Uiso 1 1 calc R . .
C61 C -0.3001(6) -0.0937(4) 0.5917(2) 0.0555(15) Uani 1 1 d . . .
H61A H -0.3365 -0.1115 0.6220 0.067 Uiso 1 1 calc R . .
C62 C -0.3566(6) -0.1177(4) 0.5403(3) 0.0609(16) Uani 1 1 d . . .
H62A H -0.4376 -0.1543 0.5298 0.073 Uiso 1 1 calc R . .
C63 C -0.2729(7) -0.0785(4) 0.5066(3) 0.0648(18) Uani 1 1 d . . .
H63A H -0.2877 -0.0840 0.4697 0.078 Uiso 1 1 calc R . .
C64 C 0.0680(4) 0.4854(3) 0.42556(18) 0.0345(10) Uani 1 1 d . . .
C65 C 0.1164(5) 0.4748(4) 0.37422(19) 0.0413(12) Uani 1 1 d . . .
H65A H 0.2024 0.5046 0.3813 0.050 Uiso 1 1 calc R . .
H65B H 0.0910 0.4038 0.3640 0.050 Uiso 1 1 calc R . .
C66 C 0.0788(4) 0.5217(4) 0.32951(19) 0.0368(11) Uani 1 1 d . . .
C67 C 0.1369(5) 0.6215(4) 0.3186(2) 0.0439(12) Uani 1 1 d . . .
H67A H 0.2068 0.6687 0.3379 0.053 Uiso 1 1 calc R . .
C68 C 0.0733(6) 0.6386(5) 0.2744(2) 0.0525(15) Uani 1 1 d . . .
H68A H 0.0933 0.6991 0.2585 0.063 Uiso 1 1 calc R . .
C69 C -0.0257(5) 0.5498(5) 0.2577(2) 0.0535(15) Uani 1 1 d . . .
H69A H -0.0839 0.5401 0.2288 0.064 Uiso 1 1 calc R . .
C70 C -0.0217(5) 0.4776(4) 0.2922(2) 0.0472(13) Uani 1 1 d . . .
H70A H -0.0772 0.4112 0.2903 0.057 Uiso 1 1 calc R . .
C71 C 0.2864(5) 0.5390(5) 0.2486(2) 0.0541(14) Uani 1 1 d . . .
H71A H 0.3563 0.5774 0.2710 0.065 Uiso 1 1 calc R . .
C72 C 0.2410(7) 0.5713(6) 0.2050(3) 0.0669(19) Uani 1 1 d . . .
H72A H 0.2745 0.6351 0.1929 0.080 Uiso 1 1 calc R . .
C73 C 0.1384(8) 0.4943(7) 0.1823(2) 0.077(2) Uani 1 1 d . . .
H73A H 0.0896 0.4959 0.1519 0.093 Uiso 1 1 calc R . .
C74 C 0.1196(6) 0.4118(6) 0.2134(3) 0.0668(19) Uani 1 1 d . . .
H74A H 0.0561 0.3490 0.2076 0.080 Uiso 1 1 calc R . .
C75 C 0.2140(5) 0.4425(4) 0.2543(2) 0.0499(14) Uani 1 1 d . . .
H75A H 0.2256 0.4035 0.2809 0.060 Uiso 1 1 calc R . .
C76 C 0.3180(5) 0.4151(4) 0.4637(2) 0.0464(13) Uani 1 1 d . . .
H76A H 0.3653 0.3781 0.4589 0.070 Uiso 1 1 calc R . .
H76B H 0.3592 0.4683 0.4912 0.070 Uiso 1 1 calc R . .
H76C H 0.3042 0.4431 0.4311 0.070 Uiso 1 1 calc R . .
C77 C 0.1440(5) 0.2661(4) 0.4370(2) 0.0471(13) Uani 1 1 d . . .
H77A H 0.1931 0.2308 0.4323 0.071 Uiso 1 1 calc R . .
H77B H 0.1291 0.2934 0.4044 0.071 Uiso 1 1 calc R . .
H77C H 0.0701 0.2205 0.4468 0.071 Uiso 1 1 calc R . .
C78 C 0.2268(5) 0.3036(4) 0.5276(2) 0.0471(13) Uani 1 1 d . . .
H78A H 0.2752 0.2681 0.5222 0.071 Uiso 1 1 calc R . .
H78B H 0.1527 0.2579 0.5373 0.071 Uiso 1 1 calc R . .
H78C H 0.2671 0.3562 0.5556 0.071 Uiso 1 1 calc R . .
C1L C 0.3207(11) 0.1171(9) 0.6441(5) 0.120(3) Uiso 1 1 d . . .
C2L C 0.1989(13) 0.0949(11) 0.6367(5) 0.149(5) Uiso 1 1 d . . .
H2LA H 0.1421 0.0302 0.6259 0.178 Uiso 1 1 calc R . .
C3L C 0.1668(16) 0.1759(13) 0.6466(6) 0.176(6) Uiso 1 1 d . . .
H3LA H 0.0883 0.1681 0.6429 0.211 Uiso 1 1 calc R . .
C4L C 0.2562(15) 0.2623(13) 0.6611(6) 0.164(5) Uiso 1 1 d . . .
H4LA H 0.2347 0.3130 0.6722 0.197 Uiso 1 1 calc R . .
C5L C 0.3669(15) 0.2891(12) 0.6628(6) 0.163(5) Uiso 1 1 d . . .
H5LA H 0.4205 0.3557 0.6712 0.195 Uiso 1 1 calc R . .
C6L C 0.4068(16) 0.2077(13) 0.6505(6) 0.180(6) Uiso 1 1 d . . .
H6LA H 0.4853 0.2202 0.6477 0.216 Uiso 1 1 calc R . .
C7L C 0.3480(12) 0.0242(10) 0.6377(5) 0.144(4) Uiso 1 1 d . . .
H7LA H 0.4323 0.0443 0.6433 0.217 Uiso 1 1 calc R . .
H7LB H 0.3161 -0.0080 0.6025 0.217 Uiso 1 1 calc R . .
H7LC H 0.3126 -0.0220 0.6632 0.217 Uiso 1 1 calc R . .
C8L C -0.0034(6) -0.0551(5) 0.7336(3) 0.0683(18) Uiso 1 1 d . . .
C9L C 0.1106(7) -0.0106(6) 0.7530(3) 0.077(2) Uiso 1 1 d . . .
H9LA H 0.1403 0.0518 0.7722 0.093 Uiso 1 1 calc R . .
C10L C 0.1832(9) -0.0545(8) 0.7453(4) 0.104(3) Uiso 1 1 d . . .
H10A H 0.2637 -0.0209 0.7580 0.125 Uiso 1 1 calc R . .
C11L C 0.1423(9) -0.1473(7) 0.7192(4) 0.097(3) Uiso 1 1 d . . .
H11A H 0.1929 -0.1785 0.7141 0.116 Uiso 1 1 calc R . .
C12L C 0.0288(9) -0.1907(8) 0.7016(4) 0.105(3) Uiso 1 1 d . . .
H12A H -0.0021 -0.2543 0.6836 0.126 Uiso 1 1 calc R . .
C13L C -0.0441(9) -0.1464(7) 0.7089(4) 0.097(3) Uiso 1 1 d . . .
H13A H -0.1248 -0.1801 0.6964 0.116 Uiso 1 1 calc R . .
C14L C -0.0821(9) -0.0036(7) 0.7391(4) 0.106(3) Uiso 1 1 d . . .
H14C H -0.0374 0.0611 0.7581 0.159 Uiso 1 1 calc R . .
H14D H -0.1447 -0.0431 0.7583 0.159 Uiso 1 1 calc R . .
H14E H -0.1157 0.0049 0.7045 0.159 Uiso 1 1 calc R . .
C15L C 0.0500(11) 0.4952(13) -0.0063(6) 0.094(5) Uiso 0.50 1 d PG F -1
C16L C 0.0532(10) 0.5498(10) 0.0384(5) 0.086(13) Uiso 0.50 1 d PG F -1
H16C H 0.1250 0.5858 0.0601 0.103 Uiso 0.50 1 calc PR F -1
C17L C -0.0488(12) 0.5519(10) 0.0515(5) 0.090(5) Uiso 0.50 1 d PG F -1
H17C H -0.0466 0.5892 0.0820 0.108 Uiso 0.50 1 calc PR F -1
C18L C -0.1539(10) 0.4992(13) 0.0198(7) 0.20(3) Uiso 0.50 1 d PG F -1
H18C H -0.2235 0.5006 0.0287 0.235 Uiso 0.50 1 calc PR F -1
C19L C -0.1570(11) 0.4446(12) -0.0250(6) 0.138(8) Uiso 0.50 1 d PG F -1
H19C H -0.2289 0.4086 -0.0466 0.166 Uiso 0.50 1 calc PR F -1
C20L C -0.0551(14) 0.4425(12) -0.0380(5) 0.13(2) Uiso 0.50 1 d PG F -1
H20C H -0.0573 0.4052 -0.0686 0.157 Uiso 0.50 1 calc PR F -1
C21L C 0.1538(17) 0.4943(18) -0.0211(8) 0.103(12) Uiso 0.50 1 d P F -1
H21C H 0.2200 0.5340 0.0051 0.155 Uiso 0.50 1 calc PR F -1
H21D H 0.1657 0.5218 -0.0549 0.155 Uiso 0.50 1 calc PR F -1
H21E H 0.1472 0.4264 -0.0238 0.155 Uiso 0.50 1 calc PR F -1
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
Al1 C13 2.076(5) 2_575 ?
Al1 C1 2.083(5) . ?
Al1 C25 2.088(5) . ?
Al1 Al4 2.5779(19) . ?
Al1 Al2 2.638(2) 2_575 ?
Al1 Al3 2.642(2) 2_575 ?
Al2 C25 2.073(5) 2_575 ?
Al2 C1 2.084(5) . ?
Al2 C13 2.099(5) . ?
Al2 Al4 2.5751(19) . ?
Al2 Al3 2.632(2) 2_575 ?
Al2 Al1 2.638(2) 2_575 ?
Al3 C13 2.093(5) . ?
Al3 C1 2.101(5) 2_575 ?
Al3 C25 2.110(5) . ?
Al3 Al4 2.575(2) . ?
Al3 Al2 2.632(2) 2_575 ?
Al3 Al1 2.642(2) 2_575 ?
Al4 N1 1.982(4) . ?
Al4 C13 2.019(5) . ?
Al4 C1 2.022(5) . ?
Al4 C25 2.023(5) . ?
Fe1A C6A 1.920(10) . ?
Fe1A C5A 1.960(10) . ?
Fe1A C7A 1.971(12) . ?
Fe1A C4A 2.033(11) . ?
Fe1A C3A 2.039(13) . ?
Fe1A C9A 2.047(6) . ?
Fe1A C10A 2.067(5) . ?
Fe1A C8A 2.125(6) . ?
Fe1A C11A 2.156(6) . ?
Fe1A C12A 2.190(5) . ?
C3A C7A 1.4200 . ?
C3A C4A 1.4200 . ?
C3A C2 1.492(9) . ?
C4A C5A 1.4200 . ?
C5A C6A 1.4200 . ?
C6A C7A 1.4200 . ?
C8A C12A 1.4200 . ?
C8A C9A 1.4200 . ?
C9A C10A 1.4200 . ?
C10A C11A 1.4200 . ?
C11A C12A 1.4200 . ?
Fe1B C12B 1.77(2) . ?
Fe1B C11B 1.78(2) . ?
Fe1B C8B 1.978(13) . ?
Fe1B C10B 1.983(13) . ?
Fe1B C3B 2.09(2) . ?
Fe1B C4B 2.09(2) . ?
Fe1B C9B 2.097(14) . ?
Fe1B C7B 2.249(19) . ?
Fe1B C5B 2.26(2) . ?
Fe1B C6B 2.347(19) . ?
C3B C4B 1.4200 . ?
C3B C7B 1.4200 . ?
C3B C2 1.479(13) . ?
C4B C5B 1.4200 . ?
C5B C6B 1.4200 . ?
C6B C7B 1.4200 . ?
C8B C12B 1.4200 . ?
C8B C9B 1.4200 . ?
C9B C10B 1.4200 . ?
C10B C11B 1.4200 . ?
C11B C12B 1.4200 . ?
C1 C2 1.563(7) . ?
C1 Al3 2.101(5) 2_575 ?
C13 C14 1.580(6) . ?
C13 Al1 2.076(5) 2_575 ?
C14 C15A 1.469(7) . ?
C14 C15B 1.511(9) . ?
C25 C26 1.574(6) . ?
C25 Al2 2.073(5) 2_575 ?
C26 C27B 1.477(9) . ?
C26 C27A 1.487(7) . ?
Fe2A C22A 1.971(11) . ?
Fe2A C21A 1.988(10) . ?
Fe2A C18A 2.000(11) . ?
Fe2A C19A 2.013(10) . ?
Fe2A C17A 2.027(12) . ?
Fe2A C15A 2.048(11) . ?
Fe2A C16A 2.057(11) . ?
Fe2A C23A 2.080(10) . ?
Fe2A C20A 2.106(10) . ?
Fe2A C24A 2.160(9) . ?
C15A C19A 1.4200 . ?
C15A C16A 1.4200 . ?
C16A C17A 1.4200 . ?
C17A C18A 1.4200 . ?
C18A C19A 1.4200 . ?
C20A C21A 1.4200 . ?
C20A C24A 1.4200 . ?
C21A C22A 1.4200 . ?
C22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
Fe2B C24B 1.756(17) . ?
Fe2B C23B 1.874(16) . ?
Fe2B C16B 2.024(16) . ?
Fe2B C20B 2.029(12) . ?
Fe2B C15B 2.036(16) . ?
Fe2B C17B 2.057(18) . ?
Fe2B C19B 2.076(15) . ?
Fe2B C18B 2.089(17) . ?
Fe2B C22B 2.193(18) . ?
Fe2B C21B 2.277(14) . ?
C15B C16B 1.4200 . ?
C15B C19B 1.4200 . ?
C16B C17B 1.4200 . ?
C17B C18B 1.4200 . ?
C18B C19B 1.4200 . ?
C20B C24B 1.4200 . ?
C20B C21B 1.4200 . ?
C21B C22B 1.4200 . ?
C22B C23B 1.4200 . ?
C23B C24B 1.4200 . ?
Fe3A C28A 2.014(7) . ?
Fe3A C29A 2.017(8) . ?
Fe3A C33A 2.025(10) . ?
Fe3A C34A 2.031(9) . ?
Fe3A C32A 2.037(9) . ?
Fe3A C27A 2.046(7) . ?
Fe3A C35A 2.047(9) . ?
Fe3A C30A 2.050(8) . ?
Fe3A C36A 2.051(10) . ?
Fe3A C31A 2.068(7) . ?
C27A C31A 1.4200 . ?
C27A C28A 1.4200 . ?
C28A C29A 1.4200 . ?
C29A C30A 1.4200 . ?
C30A C31A 1.4200 . ?
C32A C36A 1.4200 . ?
C32A C33A 1.4200 . ?
C33A C34A 1.4200 . ?
C34A C35A 1.4200 . ?
C35A C36A 1.4200 . ?
Fe3B C36B 2.008(13) . ?
Fe3B C35B 2.009(12) . ?
Fe3B C31B 2.023(12) . ?
Fe3B C27B 2.036(10) . ?
Fe3B C30B 2.041(11) . ?
Fe3B C32B 2.056(11) . ?
Fe3B C34B 2.058(9) . ?
Fe3B C28B 2.063(12) . ?
Fe3B C29B 2.066(12) . ?
Fe3B C33B 2.087(11) . ?
C27B C28B 1.4200 . ?
C27B C31B 1.4200 . ?
C28B C29B 1.4200 . ?
C29B C30B 1.4200 . ?
C30B C31B 1.4200 . ?
C32B C33B 1.4200 . ?
C32B C36B 1.4200 . ?
C33B C34B 1.4200 . ?
C34B C35B 1.4200 . ?
C35B C36B 1.4200 . ?
C37 N1 1.484(7) . ?
C38 N1 1.492(6) . ?
C39 N1 1.499(6) . ?
N2 C77 1.488(6) . ?
N2 C78 1.494(6) . ?
N2 C76 1.494(6) . ?
N2 Al8 2.001(4) . ?
Al5 C40 2.088(5) 2_566 ?
Al5 C52 2.099(5) . ?
Al5 C64 2.099(5) . ?
Al5 Al8 2.578(2) . ?
Al5 Al6 2.641(2) 2_566 ?
Al5 Al7 2.6451(19) 2_566 ?
Al6 C52 2.076(5) 2_566 ?
Al6 C64 2.089(5) . ?
Al6 C40 2.090(5) . ?
Al6 Al8 2.5845(18) . ?
Al6 Al5 2.641(2) 2_566 ?
Al6 Al7 2.641(2) 2_566 ?
Al7 C64 2.084(5) 2_566 ?
Al7 C52 2.094(5) . ?
Al7 C40 2.113(5) . ?
Al7 Al8 2.5843(19) . ?
Al7 Al6 2.641(2) 2_566 ?
Al7 Al5 2.645(2) 2_566 ?
Al8 C40 2.017(5) . ?
Al8 C52 2.025(5) . ?
Al8 C64 2.032(5) . ?
Fe4 C50 2.022(6) . ?
Fe4 C49 2.026(6) . ?
Fe4 C51 2.031(6) . ?
Fe4 C43 2.037(6) . ?
Fe4 C47 2.039(6) . ?
Fe4 C46 2.040(7) . ?
Fe4 C42 2.042(5) . ?
Fe4 C44 2.042(7) . ?
Fe4 C48 2.044(7) . ?
Fe4 C45 2.054(6) . ?
Fe5 C59 2.038(6) . ?
Fe5 C60 2.039(6) . ?
Fe5 C55 2.043(5) . ?
Fe5 C63 2.046(6) . ?
Fe5 C56 2.046(5) . ?
Fe5 C58 2.046(5) . ?
Fe5 C61 2.048(5) . ?
Fe5 C57 2.049(6) . ?
Fe5 C62 2.050(6) . ?
Fe5 C54 2.050(4) . ?
Fe6 C74 2.021(6) . ?
Fe6 C73 2.035(6) . ?
Fe6 C66 2.036(5) . ?
Fe6 C75 2.037(5) . ?
Fe6 C70 2.038(5) . ?
Fe6 C67 2.046(5) . ?
Fe6 C71 2.046(6) . ?
Fe6 C72 2.049(6) . ?
Fe6 C68 2.051(5) . ?
Fe6 C69 2.051(5) . ?
C40 C41 1.565(7) . ?
C40 Al5 2.088(5) 2_566 ?
C41 C42 1.495(7) . ?
C42 C45 1.412(8) . ?
C42 C43 1.418(8) . ?
C43 C44 1.409(10) . ?
C44 C46 1.394(12) . ?
C45 C46 1.418(10) . ?
C47 C51 1.403(9) . ?
C47 C48 1.417(9) . ?
C48 C49 1.403(11) . ?
C49 C50 1.409(10) . ?
C50 C51 1.418(9) . ?
C52 C53 1.575(6) . ?
C52 Al6 2.076(5) 2_566 ?
C53 C54 1.491(7) . ?
C54 C55 1.426(7) . ?
C54 C58 1.427(7) . ?
C55 C56 1.426(8) . ?
C56 C57 1.400(8) . ?
C57 C58 1.421(7) . ?
C59 C63 1.410(10) . ?
C59 C60 1.441(9) . ?
C60 C61 1.409(9) . ?
C61 C62 1.403(9) . ?
C62 C63 1.410(10) . ?
C64 C65 1.566(6) . ?
C64 Al7 2.084(5) 2_566 ?
C65 C66 1.498(7) . ?
C66 C70 1.411(8) . ?
C66 C67 1.420(7) . ?
C67 C68 1.414(8) . ?
C68 C69 1.419(9) . ?
C69 C70 1.431(8) . ?
C71 C75 1.381(9) . ?
C71 C72 1.393(9) . ?
C72 C73 1.391(11) . ?
C73 C74 1.441(11) . ?
C74 C75 1.414(9) . ?
C1L C6L 1.340(18) . ?
C1L C2L 1.433(17) . ?
C1L C7L 1.566(16) . ?
C2L C3L 1.446(19) . ?
C3L C4L 1.334(19) . ?
C4L C5L 1.292(19) . ?
C5L C6L 1.53(2) . ?
C8L C9L 1.351(10) . ?
C8L C13L 1.355(11) . ?
C8L C14L 1.502(12) . ?
C9L C10L 1.357(12) . ?
C10L C11L 1.389(13) . ?
C11L C12L 1.334(13) . ?
C12L C13L 1.365(13) . ?
C15L C16L 1.3900 . ?
C15L C20L 1.3900 . ?
C15L C21L 1.42(2) . ?
C16L C17L 1.3900 . ?
C17L C18L 1.3900 . ?
C18L C19L 1.3900 . ?
C19L C20L 1.3900 . ?
