#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100478.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_4100478
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            'C142 H122 Cl8 Fe2 N4 O14'
_chemical_formula_weight         2503.74
_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                92.951(3)
_cell_angle_beta                 91.752(3)
_cell_angle_gamma                94.955(3)
_cell_formula_units_Z            2
_cell_length_a                   16.155(3)
_cell_length_b                   17.578(3)
_cell_length_c                   23.105(4)
_cell_measurement_temperature    173(2)
_cell_volume                     6524.2(18)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.275
_cod_database_code               4100478
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
C1 C -0.0039(3) 0.4628(2) 0.1645(2) 0.0381(10) Uani 1 1 d . . .
H7 H 0.0323 0.4432 0.1368 0.046 Uiso 1 1 calc R . .
C2 C -0.0888(3) 0.4464(3) 0.1553(2) 0.0426(11) Uani 1 1 d . . .
H4 H -0.1109 0.4163 0.1222 0.051 Uiso 1 1 calc R . .
C3 C -0.1404(3) 0.4756(3) 0.1964(2) 0.0411(11) Uani 1 1 d . . .
C4 C -0.1066(3) 0.5192(3) 0.2435(2) 0.0466(12) Uani 1 1 d . . .
H27 H -0.1412 0.5401 0.2715 0.056 Uiso 1 1 calc R . .
C5 C -0.0214(3) 0.5322(3) 0.24938(19) 0.0390(11) Uani 1 1 d . . .
H29 H 0.0021 0.5616 0.2824 0.047 Uiso 1 1 calc R . .
C6 C -0.2295(3) 0.4598(3) 0.1884(2) 0.0544(14) Uani 1 1 d . . .
C7 C 0.4701(3) 0.5036(4) 0.2453(2) 0.0591(15) Uani 1 1 d . . .
H65 H 0.4482 0.4919 0.2070 0.071 Uiso 1 1 calc R . .
C8 C 0.5538(3) 0.5265(4) 0.2533(2) 0.0720(19) Uani 1 1 d . . .
H83 H 0.5886 0.5307 0.2210 0.086 Uiso 1 1 calc R . .
C9 C 0.5852(3) 0.5428(3) 0.3078(2) 0.0407(11) Uani 1 1 d . . .
C10 C 0.5329(3) 0.5389(4) 0.3531(2) 0.0577(15) Uani 1 1 d . . .
H5 H 0.5530 0.5523 0.3916 0.069 Uiso 1 1 calc R . .
C11 C 0.4500(3) 0.5150(4) 0.3414(2) 0.0586(15) Uani 1 1 d . . .
H45 H 0.4137 0.5113 0.3729 0.070 Uiso 1 1 calc R . .
C12 C 0.6721(3) 0.5662(3) 0.3188(2) 0.0502(13) Uani 1 1 d . . .
C13 C 0.2484(3) 0.4280(2) 0.14866(17) 0.0289(9) Uani 1 1 d . . .
C14 C 0.2637(3) 0.3871(2) 0.09195(18) 0.0334(10) Uani 1 1 d . . .
C15 C 0.2048(3) 0.3302(2) 0.06810(18) 0.0365(10) Uani 1 1 d . . .
C16 C 0.2221(3) 0.2903(3) 0.0173(2) 0.0449(12) Uani 1 1 d . . .
H36 H 0.1816 0.2528 0.0001 0.054 Uiso 1 1 calc R . .
C17 C 0.2972(3) 0.3043(3) -0.0089(2) 0.0499(13) Uani 1 1 d . . .
H14 H 0.3090 0.2751 -0.0429 0.060 Uiso 1 1 calc R . .
C18 C 0.3552(3) 0.3607(3) 0.0144(2) 0.0472(12) Uani 1 1 d . . .
H6 H 0.4068 0.3699 -0.0037 0.057 Uiso 1 1 calc R . .
C19 C 0.3388(3) 0.4046(3) 0.06465(19) 0.0388(11) Uani 1 1 d . . .
C20 C 0.1242(3) 0.3100(2) 0.09560(19) 0.0362(10) Uani 1 1 d . . .
C21 C 0.1211(3) 0.2928(2) 0.15383(18) 0.0348(10) Uani 1 1 d . . .
H1 H 0.1711 0.2951 0.1769 0.042 Uiso 1 1 calc R . .
C22 C 0.0459(3) 0.2724(3) 0.1783(2) 0.0414(11) Uani 1 1 d . . .
H8 H 0.0450 0.2617 0.2181 0.050 Uiso 1 1 calc R . .
C23 C -0.0282(3) 0.2673(3) 0.1459(2) 0.0432(11) Uani 1 1 d . . .
C24 C -0.0254(3) 0.2845(3) 0.0884(2) 0.0463(12) Uani 1 1 d . . .
H31 H -0.0757 0.2817 0.0656 0.056 Uiso 1 1 calc R . .
C25 C 0.0492(3) 0.3059(3) 0.0630(2) 0.0441(12) Uani 1 1 d . . .
H3 H 0.0494 0.3179 0.0234 0.053 Uiso 1 1 calc R . .
C26 C -0.1089(3) 0.2432(3) 0.1729(3) 0.0597(15) Uani 1 1 d . . .
H15A H -0.1025 0.1978 0.1950 0.090 Uiso 1 1 calc R . .
H16B H -0.1523 0.2311 0.1424 0.090 Uiso 1 1 calc R . .
H17C H -0.1248 0.2848 0.1989 0.090 Uiso 1 1 calc R . .
C27 C 0.3985(3) 0.4705(3) 0.08426(18) 0.0381(11) Uani 1 1 d . . .
C28 C 0.4837(3) 0.4649(3) 0.0859(2) 0.0478(12) Uani 1 1 d . . .
H12 H 0.5046 0.4173 0.0759 0.057 Uiso 1 1 calc R . .
C29 C 0.5388(3) 0.5283(3) 0.1019(2) 0.0539(14) Uani 1 1 d . . .
H42 H 0.5969 0.5232 0.1019 0.065 Uiso 1 1 calc R . .
C30 C 0.5114(3) 0.5982(3) 0.1178(2) 0.0518(13) Uani 1 1 d . . .
C31 C 0.4265(3) 0.6043(3) 0.1161(2) 0.0492(13) Uani 1 1 d . . .
H41 H 0.4058 0.6519 0.1264 0.059 Uiso 1 1 calc R . .
C32 C 0.3712(3) 0.5415(3) 0.0995(2) 0.0429(11) Uani 1 1 d . . .
H11 H 0.3132 0.5472 0.0985 0.051 Uiso 1 1 calc R . .
C33 C 0.5706(4) 0.6659(4) 0.1369(3) 0.0768(19) Uani 1 1 d . . .
H66A H 0.5764 0.7008 0.1052 0.115 Uiso 1 1 calc R . .
H67B H 0.6249 0.6486 0.1471 0.115 Uiso 1 1 calc R . .
H68C H 0.5490 0.6925 0.1707 0.115 Uiso 1 1 calc R . .
C34 C 0.2028(3) 0.5685(2) 0.34735(18) 0.0285(9) Uani 1 1 d . . .
C35 C 0.1878(3) 0.6072(2) 0.40501(18) 0.0350(10) Uani 1 1 d . . .
C36 C 0.1140(3) 0.5882(3) 0.43319(18) 0.0378(10) Uani 1 1 d . . .
C37 C 0.1013(3) 0.6274(3) 0.48610(19) 0.0468(12) Uani 1 1 d . . .
H50 H 0.0517 0.6152 0.5060 0.056 Uiso 1 1 calc R . .
C38 C 0.1588(4) 0.6828(3) 0.5097(2) 0.0527(14) Uani 1 1 d . . .
H38 H 0.1487 0.7088 0.5455 0.063 Uiso 1 1 calc R . .
C39 C 0.2319(3) 0.7013(3) 0.4817(2) 0.0481(13) Uani 1 1 d . . .
H21 H 0.2712 0.7403 0.4983 0.058 Uiso 1 1 calc R . .
C40 C 0.2485(3) 0.6635(3) 0.42940(19) 0.0405(11) Uani 1 1 d . . .
C41 C 0.3267(3) 0.6853(2) 0.39984(19) 0.0411(11) Uani 1 1 d . . .
C42 C 0.4028(3) 0.6905(3) 0.4303(2) 0.0531(13) Uani 1 1 d . . .
H10 H 0.4043 0.6788 0.4699 0.064 Uiso 1 1 calc R . .
C43 C 0.4765(4) 0.7123(3) 0.4041(3) 0.0611(15) Uani 1 1 d . . .
H25 H 0.5275 0.7157 0.4260 0.073 Uiso 1 1 calc R . .
C44 C 0.4766(4) 0.7293(3) 0.3463(2) 0.0526(13) Uani 1 1 d . . .
C45 C 0.4011(3) 0.7236(3) 0.3154(2) 0.0478(13) Uani 1 1 d . . .
H13 H 0.3999 0.7344 0.2755 0.057 Uiso 1 1 calc R . .
C46 C 0.3278(3) 0.7026(2) 0.3416(2) 0.0422(11) Uani 1 1 d . . .
H2 H 0.2769 0.7000 0.3196 0.051 Uiso 1 1 calc R . .
C47 C 0.5569(4) 0.7552(4) 0.3172(3) 0.0735(18) Uani 1 1 d . . .
H59A H 0.6024 0.7637 0.3465 0.110 Uiso 1 1 calc R . .
H60B H 0.5500 0.8030 0.2982 0.110 Uiso 1 1 calc R . .
H61C H 0.5699 0.7158 0.2882 0.110 Uiso 1 1 calc R . .
C48 C 0.0495(3) 0.5278(3) 0.40910(18) 0.0387(11) Uani 1 1 d . . .
C49 C -0.0341(3) 0.5413(3) 0.4100(2) 0.0481(13) Uani 1 1 d . . .
H23 H -0.0499 0.5884 0.4262 0.058 Uiso 1 1 calc R . .
C50 C -0.0943(3) 0.4860(3) 0.3872(2) 0.0552(14) Uani 1 1 d . . .
H20 H -0.1511 0.4963 0.3878 0.066 Uiso 1 1 calc R . .
C51 C -0.0746(3) 0.4169(3) 0.3638(2) 0.0499(13) Uani 1 1 d . . .
C52 C 0.0081(3) 0.4031(3) 0.3637(2) 0.0438(12) Uani 1 1 d . . .
H22 H 0.0233 0.3554 0.3482 0.053 Uiso 1 1 calc R . .
C53 C 0.0695(3) 0.4577(3) 0.38603(19) 0.0389(11) Uani 1 1 d . . .
H18 H 0.1261 0.4469 0.3855 0.047 Uiso 1 1 calc R . .
C54 C -0.1406(4) 0.3584(4) 0.3373(3) 0.0710(18) Uani 1 1 d . . .
H69A H -0.1917 0.3608 0.3588 0.106 Uiso 1 1 calc R . .
H70B H -0.1213 0.3072 0.3391 0.106 Uiso 1 1 calc R . .
H71C H -0.1516 0.3692 0.2967 0.106 Uiso 1 1 calc R . .
C55 C 0.1730(3) 0.6940(2) 0.18349(17) 0.0314(9) Uani 1 1 d . . .
C56 C 0.1251(3) 0.7541(2) 0.1566(2) 0.0361(10) Uani 1 1 d . . .
C57 C 0.1041(3) 0.7445(2) 0.0973(2) 0.0415(11) Uani 1 1 d . . .
C58 C 0.0625(4) 0.7994(3) 0.0711(2) 0.0575(15) Uani 1 1 d . . .
H9 H 0.0489 0.7935 0.0307 0.069 Uiso 1 1 calc R . .
C59 C 0.0403(4) 0.8627(3) 0.1025(2) 0.0663(17) Uani 1 1 d . . .
H26 H 0.0108 0.8997 0.0840 0.080 Uiso 1 1 calc R . .
C60 C 0.0609(4) 0.8723(3) 0.1605(2) 0.0537(14) Uani 1 1 d . . .
H43 H 0.0459 0.9165 0.1817 0.064 Uiso 1 1 calc R . .
C61 C 0.1035(3) 0.8185(2) 0.1892(2) 0.0402(11) Uani 1 1 d . . .
C62 C 0.1225(3) 0.8321(3) 0.2521(2) 0.0442(12) Uani 1 1 d . . .
C63 C 0.1098(3) 0.7759(3) 0.2923(2) 0.0450(12) Uani 1 1 d . . .
H51 H 0.0898 0.7254 0.2791 0.054 Uiso 1 1 calc R . .
C64 C 0.1256(4) 0.7920(3) 0.3506(2) 0.0558(14) Uani 1 1 d . . .
H73 H 0.1156 0.7529 0.3770 0.067 Uiso 1 1 calc R . .
C65 C 0.1560(4) 0.8646(3) 0.3712(2) 0.0660(17) Uani 1 1 d . . .
C66 C 0.1680(4) 0.9202(3) 0.3318(3) 0.0712(18) Uani 1 1 d . . .
H86 H 0.1879 0.9706 0.3453 0.085 Uiso 1 1 calc R . .
C67 C 0.1520(4) 0.9049(3) 0.2734(2) 0.0572(15) Uani 1 1 d . . .
H32 H 0.1614 0.9446 0.2473 0.069 Uiso 1 1 calc R . .
C68 C 0.1755(6) 0.8826(4) 0.4354(3) 0.102(3) Uani 1 1 d . . .
H56A H 0.2340 0.8753 0.4441 0.152 Uiso 1 1 calc R . .
H57B H 0.1399 0.8482 0.4580 0.152 Uiso 1 1 calc R . .
H58C H 0.1653 0.9357 0.4454 0.152 Uiso 1 1 calc R . .
C69 C 0.1307(3) 0.6779(3) 0.06205(19) 0.0413(11) Uani 1 1 d . . .
C70 C 0.2041(4) 0.6842(3) 0.0336(2) 0.0602(15) Uani 1 1 d . . .
H63 H 0.2382 0.7312 0.0364 0.072 Uiso 1 1 calc R . .
C71 C 0.2286(4) 0.6229(4) 0.0009(3) 0.0666(16) Uani 1 1 d . . .
H62 H 0.2799 0.6285 -0.0181 0.080 Uiso 1 1 calc R . .
C72 C 0.1816(4) 0.5541(3) -0.0050(2) 0.0536(14) Uani 1 1 d . . .
C73 C 0.1082(4) 0.5486(3) 0.0230(2) 0.0585(15) Uani 1 1 d . . .
H48 H 0.0739 0.5018 0.0196 0.070 Uiso 1 1 calc R . .
C74 C 0.0826(4) 0.6093(3) 0.0563(2) 0.0522(13) Uani 1 1 d . . .
H49 H 0.0313 0.6035 0.0753 0.063 Uiso 1 1 calc R . .
C75 C 0.2091(5) 0.4868(4) -0.0394(2) 0.077(2) Uani 1 1 d . . .
H89A H 0.2426 0.5047 -0.0714 0.115 Uiso 1 1 calc R . .
H90B H 0.1602 0.4545 -0.0550 0.115 Uiso 1 1 calc R . .
H91C H 0.2424 0.4571 -0.0142 0.115 Uiso 1 1 calc R . .
C76 C 0.2712(3) 0.3051(2) 0.31271(18) 0.0338(10) Uani 1 1 d . . .
C77 C 0.3139(3) 0.2434(2) 0.3424(2) 0.0377(10) Uani 1 1 d . . .
C78 C 0.3403(3) 0.2557(3) 0.4004(2) 0.0443(12) Uani 1 1 d . . .
C79 C 0.3788(4) 0.1988(3) 0.4275(2) 0.0622(16) Uani 1 1 d . . .
H33 H 0.3975 0.2071 0.4669 0.075 Uiso 1 1 calc R . .
C80 C 0.3902(4) 0.1308(3) 0.3983(3) 0.0746(19) Uani 1 1 d . . .
H19 H 0.4160 0.0921 0.4175 0.090 Uiso 1 1 calc R . .
C81 C 0.3643(4) 0.1188(3) 0.3412(3) 0.0622(16) Uani 1 1 d . . .
H40 H 0.3722 0.0714 0.3215 0.075 Uiso 1 1 calc R . .
C82 C 0.3263(3) 0.1747(3) 0.3110(2) 0.0451(12) Uani 1 1 d . . .
C83 C 0.3045(3) 0.1599(3) 0.2487(2) 0.0441(12) Uani 1 1 d . . .
C84 C 0.2648(3) 0.0888(3) 0.2298(2) 0.0525(13) Uani 1 1 d . . .
H34 H 0.2492 0.0523 0.2573 0.063 Uiso 1 1 calc R . .
C85 C 0.2480(3) 0.0713(3) 0.1719(2) 0.0561(14) Uani 1 1 d . . .
H85 H 0.2219 0.0222 0.1602 0.067 Uiso 1 1 calc R . .
C86 C 0.2676(3) 0.1220(3) 0.1299(2) 0.0540(14) Uani 1 1 d . . .
C87 C 0.3080(3) 0.1938(3) 0.1491(2) 0.0519(13) Uani 1 1 d . . .
H72 H 0.3232 0.2303 0.1215 0.062 Uiso 1 1 calc R . .
C88 C 0.3256(3) 0.2118(3) 0.2069(2) 0.0455(12) Uani 1 1 d . . .
H44 H 0.3526 0.2606 0.2186 0.055 Uiso 1 1 calc R . .
C89 C 0.2483(4) 0.1025(4) 0.0668(3) 0.0728(18) Uani 1 1 d . . .
H53A H 0.2385 0.0469 0.0603 0.109 Uiso 1 1 calc R . .
H54B H 0.2953 0.1214 0.0442 0.109 Uiso 1 1 calc R . .
H55C H 0.1985 0.1264 0.0548 0.109 Uiso 1 1 calc R . .
C90 C 0.3307(3) 0.3284(3) 0.43473(19) 0.0408(11) Uani 1 1 d . . .
C91 C 0.2540(3) 0.3552(3) 0.4437(2) 0.0471(12) Uani 1 1 d . . .
H24 H 0.2054 0.3280 0.4263 0.057 Uiso 1 1 calc R . .
C92 C 0.2475(3) 0.4209(3) 0.4776(2) 0.0496(13) Uani 1 1 d . . .
H37 H 0.1939 0.4374 0.4841 0.060 Uiso 1 1 calc R . .
C93 C 0.3160(3) 0.4632(3) 0.50248(19) 0.0453(12) Uani 1 1 d . . .
C94 C 0.3927(3) 0.4364(3) 0.4933(2) 0.0552(14) Uani 1 1 d . . .
H52 H 0.4413 0.4642 0.5102 0.066 Uiso 1 1 calc R . .
C95 C 0.3999(3) 0.3705(3) 0.4602(2) 0.0518(13) Uani 1 1 d . . .
H39 H 0.4535 0.3534 0.4546 0.062 Uiso 1 1 calc R . .
C96 C 0.3084(4) 0.5348(3) 0.5394(2) 0.0624(15) Uani 1 1 d . . .
H74A H 0.2594 0.5593 0.5264 0.094 Uiso 1 1 calc R . .
H75B H 0.3583 0.5700 0.5361 0.094 Uiso 1 1 calc R . .
H76C H 0.3026 0.5220 0.5800 0.094 Uiso 1 1 calc R . .
C97 C 0.3947(3) 0.8488(3) 0.1608(2) 0.0446(12) Uani 1 1 d . . .
C98 C 0.4234(3) 0.9288(3) 0.1447(2) 0.0472(12) Uani 1 1 d . . .
C99 C 0.4501(3) 0.9826(3) 0.1892(2) 0.0529(13) Uani 1 1 d . . .
C100 C 0.4758(3) 1.0573(3) 0.1744(3) 0.0618(16) Uani 1 1 d . . .
H78 H 0.4946 1.0951 0.2038 0.074 Uiso 1 1 calc R . .
C101 C 0.4737(4) 1.0754(3) 0.1172(3) 0.0659(17) Uani 1 1 d . . .
H82 H 0.4902 1.1263 0.1076 0.079 Uiso 1 1 calc R . .
C102 C 0.4486(4) 1.0219(3) 0.0739(3) 0.0597(15) Uani 1 1 d . . .
H80 H 0.4488 1.0359 0.0348 0.072 Uiso 1 1 calc R . .
C103 C 0.4224(3) 0.9467(3) 0.0865(2) 0.0525(13) Uani 1 1 d . . .
C104 C 0.3996(3) 0.8901(3) 0.0380(2) 0.0531(14) Uani 1 1 d . . .
C105 C 0.4372(4) 0.8221(3) 0.0327(3) 0.0592(14) Uani 1 1 d . . .
H28 H 0.4753 0.8101 0.0623 0.071 Uiso 1 1 calc R . .
C106 C 0.4204(4) 0.7717(3) -0.0148(3) 0.0656(16) Uani 1 1 d . . .
H35 H 0.4475 0.7259 -0.0172 0.079 Uiso 1 1 calc R . .
C107 C 0.3652(4) 0.7861(4) -0.0589(3) 0.0667(16) Uani 1 1 d . . .
C108 C 0.3279(4) 0.8527(4) -0.0530(3) 0.0743(18) Uani 1 1 d . . .
H98 H 0.2897 0.8646 -0.0825 0.089 Uiso 1 1 calc R . .
C109 C 0.3434(4) 0.9026(4) -0.0063(3) 0.0652(16) Uani 1 1 d . . .
H46 H 0.3149 0.9476 -0.0039 0.078 Uiso 1 1 calc R . .
C110 C 0.3489(5) 0.7323(5) -0.1110(3) 0.098(2) Uani 1 1 d . . .
H95A H 0.2902 0.7124 -0.1128 0.147 Uiso 1 1 calc R . .
H96B H 0.3839 0.6897 -0.1081 0.147 Uiso 1 1 calc R . .
H97C H 0.3618 0.7593 -0.1460 0.147 Uiso 1 1 calc R . .
C111 C 0.4520(4) 0.9645(3) 0.2509(3) 0.0563(14) Uani 1 1 d . . .
C112 C 0.3853(4) 0.9259(3) 0.2772(3) 0.0636(16) Uani 1 1 d . . .
H84 H 0.3366 0.9093 0.2544 0.076 Uiso 1 1 calc R . .
C113 C 0.3879(5) 0.9112(3) 0.3348(3) 0.076(2) Uani 1 1 d . . .
H92 H 0.3412 0.8841 0.3508 0.091 Uiso 1 1 calc R . .
C114 C 0.4561(6) 0.9345(4) 0.3700(3) 0.084(2) Uani 1 1 d . . .
C115 C 0.5240(5) 0.9744(4) 0.3445(3) 0.086(2) Uani 1 1 d . . .
H104 H 0.5722 0.9920 0.3677 0.103 Uiso 1 1 calc R . .
C116 C 0.5210(4) 0.9882(4) 0.2864(3) 0.0744(18) Uani 1 1 d . . .
H94 H 0.5677 1.0147 0.2702 0.089 Uiso 1 1 calc R . .
C117 C 0.4590(7) 0.9192(5) 0.4339(3) 0.123(3) Uani 1 1 d . . .
H105 H 0.4316 0.8683 0.4395 0.185 Uiso 1 1 calc R . .
H106 H 0.4302 0.9578 0.4555 0.185 Uiso 1 1 calc R . .
H107 H 0.5170 0.9216 0.4480 0.185 Uiso 1 1 calc R . .
C118 C 0.0401(3) 0.1519(3) 0.31900(19) 0.0399(11) Uani 1 1 d . . .
C119 C 0.0092(3) 0.0725(3) 0.3345(2) 0.0413(11) Uani 1 1 d . . .
C120 C 0.0185(3) 0.0551(3) 0.3928(2) 0.0505(13) Uani 1 1 d . . .
C121 C -0.0122(4) -0.0173(3) 0.4083(3) 0.0757(19) Uani 1 1 d . . .
H87 H -0.0079 -0.0299 0.4478 0.091 Uiso 1 1 calc R . .
C122 C -0.0483(5) -0.0706(3) 0.3679(3) 0.083(2) Uani 1 1 d . . .
H79 H -0.0673 -0.1201 0.3793 0.099 Uiso 1 1 calc R . .
C123 C -0.0574(4) -0.0532(3) 0.3108(3) 0.0631(16) Uani 1 1 d . . .
H81 H -0.0831 -0.0906 0.2833 0.076 Uiso 1 1 calc R . .
C124 C -0.0292(3) 0.0191(3) 0.2927(2) 0.0484(12) Uani 1 1 d . . .
C125 C -0.0398(3) 0.0345(3) 0.2304(2) 0.0450(12) Uani 1 1 d . . .
C126 C -0.1139(3) 0.0082(3) 0.2006(3) 0.0577(14) Uani 1 1 d . . .
H88 H -0.1579 -0.0168 0.2207 0.069 Uiso 1 1 calc R . .
C127 C -0.1238(4) 0.0184(3) 0.1420(3) 0.0660(16) Uani 1 1 d . . .
H93 H -0.1747 0.0001 0.1224 0.079 Uiso 1 1 calc R . .
C128 C -0.0614(4) 0.0545(3) 0.1113(2) 0.0581(15) Uani 1 1 d . . .
C129 C 0.0118(4) 0.0801(3) 0.1411(2) 0.0512(13) Uani 1 1 d . . .
H30 H 0.0558 0.1051 0.1209 0.061 Uiso 1 1 calc R . .
C130 C 0.0227(3) 0.0701(3) 0.1996(2) 0.0451(12) Uani 1 1 d . . .
H47 H 0.0740 0.0880 0.2189 0.054 Uiso 1 1 calc R . .
C131 C -0.0724(5) 0.0671(4) 0.0472(3) 0.087(2) Uani 1 1 d . . .
H99A H -0.0930 0.0188 0.0265 0.131 Uiso 1 1 calc R . .
H100 H -0.0188 0.0856 0.0319 0.131 Uiso 1 1 calc R . .
H101 H -0.1125 0.1052 0.0417 0.131 Uiso 1 1 calc R . .
C132 C 0.0583(4) 0.1121(3) 0.4374(2) 0.0524(14) Uani 1 1 d . . .
C133 C 0.1390(4) 0.1128(5) 0.4543(3) 0.098(3) Uani 1 1 d . . .
H77 H 0.1727 0.0785 0.4350 0.117 Uiso 1 1 calc R . .
C134 C 0.1740(5) 0.1617(5) 0.4986(3) 0.103(3) Uani 1 1 d . . .
H102 H 0.2307 0.1592 0.5099 0.124 Uiso 1 1 calc R . .
C135 C 0.1290(5) 0.2138(3) 0.5266(3) 0.0698(18) Uani 1 1 d . . .
C136 C 0.0478(6) 0.2135(4) 0.5092(3) 0.098(3) Uani 1 1 d . . .
H103 H 0.0142 0.2484 0.5279 0.117 Uiso 1 1 calc R . .
C137 C 0.0132(5) 0.1643(4) 0.4654(3) 0.092(2) Uani 1 1 d . . .
H64 H -0.0436 0.1664 0.4543 0.110 Uiso 1 1 calc R . .
C138 C 0.1682(5) 0.2679(4) 0.5757(3) 0.091(2) Uani 1 1 d . . .
H108 H 0.1970 0.3128 0.5594 0.136 Uiso 1 1 calc R . .
H109 H 0.2081 0.2414 0.5983 0.136 Uiso 1 1 calc R . .
H110 H 0.1247 0.2842 0.6010 0.136 Uiso 1 1 calc R . .
C1K C 0.7682(12) 0.9697(13) 0.4177(7) 0.075(6) Uiso 0.277(3) 1 d PD A 1
H1K1 H 0.8167 0.9470 0.4350 0.090 Uiso 0.277(3) 1 calc PR A 1
H1K2 H 0.7870 1.0227 0.4085 0.090 Uiso 0.277(3) 1 calc PR A 1
C3L C 0.2225(14) 0.8900(14) 0.6868(9) 0.40(2) Uani 1 1 d . . .
H3L1 H 0.1632 0.8762 0.6943 0.485 Uiso 1 1 calc R . .
H3L2 H 0.2301 0.9466 0.6883 0.485 Uiso 1 1 calc R . .
C1M C 0.3639(5) 0.1058(5) 0.8328(4) 0.117(3) Uani 1 1 d . . .
H1M1 H 0.4206 0.1307 0.8288 0.141 Uiso 1 1 calc R . .
H1M2 H 0.3633 0.0519 0.8181 0.141 Uiso 1 1 calc R . .
C1N C 0.4569(8) 0.7267(10) 0.6777(5) 0.160(7) Uani 0.723(3) 1 d P A 2
H1N1 H 0.5142 0.7153 0.6688 0.192 Uiso 0.723(3) 1 calc PR A 2
H1N2 H 0.4576 0.7829 0.6837 0.192 Uiso 0.723(3) 1 calc PR A 2
C2S C 0.1026(7) 0.2634(6) 0.8122(4) 0.147(4) Uani 1 1 d . . .
H2S1 H 0.0425 0.2700 0.8134 0.177 Uiso 1 1 calc R . .
H2S2 H 0.1103 0.2105 0.8227 0.177 Uiso 1 1 calc R . .
Cl1K Cl 0.6958(5) 0.9732(5) 0.4671(3) 0.103(3) Uiso 0.277(3) 1 d PD A 1
Cl2K Cl 0.7376(4) 0.9182(4) 0.3538(3) 0.088(2) Uiso 0.277(3) 1 d PD A 1
Cl1M Cl 0.29428(17) 0.1513(2) 0.79245(16) 0.1699(14) Uani 1 1 d . . .
Cl2M Cl 0.33846(18) 0.10899(17) 0.90674(13) 0.1415(10) Uani 1 1 d . . .
Cl1N Cl 0.3974(2) 0.7005(3) 0.6201(2) 0.201(3) Uani 0.723(3) 1 d P A 2
Cl2N Cl 0.4344(4) 0.6898(4) 0.7387(3) 0.215(3) Uani 0.723(3) 1 d P A 2
Cl3N Cl 0.2356(4) 0.8619(4) 0.6207(4) 0.358(4) Uani 1 1 d . . .
Cl4N Cl 0.2788(3) 0.8619(4) 0.7458(3) 0.304(3) Uani 1 1 d . . .
Cl3S Cl 0.1537(2) 0.32492(16) 0.86289(11) 0.1445(10) Uani 1 1 d . . .
Cl4S Cl 0.13334(19) 0.27387(14) 0.74305(10) 0.1272(9) Uani 1 1 d . . .
Fe1 Fe 0.15981(4) 0.53486(3) 0.22149(2) 0.02644(16) Uani 1 1 d . . .
Fe2 Fe 0.29069(4) 0.46258(3) 0.27389(2) 0.02700(16) Uani 1 1 d . . .
H113 H 0.160(3) 0.406(3) 0.257(2) 0.041 Uiso 1 1 d . . .
H114 H 0.300(3) 0.593(3) 0.238(2) 0.041 Uiso 1 1 d . . .
H1M H 0.141(3) 0.198(3) 0.308(2) 0.041 Uiso 1 1 d . . .
H2M H 0.301(3) 0.803(3) 0.171(2) 0.041 Uiso 1 1 d . . .
N1 N 0.0293(2) 0.50489(19) 0.21037(14) 0.0301(8) Uani 1 1 d . . .
N2 N -0.3000(3) 0.4466(4) 0.1824(2) 0.0803(16) Uani 1 1 d . . .
N3 N 0.4193(2) 0.49725(19) 0.28877(15) 0.0310(8) Uani 1 1 d . . .
N4 N 0.7414(3) 0.5850(3) 0.3276(2) 0.0661(13) Uani 1 1 d . . .
O1 O 0.27981(18) 0.55646(16) 0.23015(13) 0.0300(7) Uani 1 1 d . . .
O2 O 0.17061(18) 0.44201(15) 0.26501(13) 0.0288(7) Uani 1 1 d . . .
O3 O 0.18741(17) 0.46943(15) 0.15027(11) 0.0291(6) Uani 1 1 d . . .
O4 O 0.29628(17) 0.41656(15) 0.19065(11) 0.0298(6) Uani 1 1 d . . .
O5 O 0.15534(17) 0.58165(15) 0.30568(11) 0.0299(6) Uani 1 1 d . . .
O6 O 0.26279(17) 0.52621(15) 0.34553(11) 0.0310(6) Uani 1 1 d . . .
O7 O 0.13090(17) 0.63033(15) 0.18956(12) 0.0314(6) Uani 1 1 d . . .
O8 O 0.2472(2) 0.70787(17) 0.19778(14) 0.0448(8) Uani 1 1 d . . .
O9 O 0.31619(17) 0.36813(15) 0.30928(12) 0.0315(6) Uani 1 1 d . . .
O10 O 0.19842(19) 0.29257(16) 0.29421(14) 0.0403(7) Uani 1 1 d . . .
O11 O 0.3137(2) 0.8347(2) 0.15369(18) 0.0565(10) Uani 1 1 d . . .
O12 O 0.4415(2) 0.80412(19) 0.17846(15) 0.0519(9) Uani 1 1 d . . .
O13 O 0.1219(2) 0.15912(19) 0.31734(16) 0.0483(9) Uani 1 1 d . . .
O14 O -0.0041(2) 0.20159(19) 0.30954(15) 0.0504(9) Uani 1 1 d . . .
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
C1 N1 1.332(5) . ?
C1 C2 1.385(6) . ?
C2 C3 1.390(7) . ?
C3 C4 1.369(7) . ?
C3 C6 1.446(7) . ?
C4 C5 1.376(6) . ?
C5 N1 1.335(5) . ?
C6 N2 1.146(7) . ?
C7 N3 1.319(6) . ?
C7 C8 1.382(7) . ?
C8 C9 1.351(7) . ?
C9 C10 1.366(7) . ?
C9 C12 1.440(7) . ?
C10 C11 1.382(7) . ?
C11 N3 1.311(6) . ?
C12 N4 1.149(6) . ?
C13 O4 1.257(5) . ?
C13 O3 1.275(5) . ?
C13 C14 1.500(6) . ?
C14 C15 1.398(6) . ?
C14 C19 1.402(6) . ?
C15 C16 1.386(6) . ?
C15 C20 1.490(6) . ?
C16 C17 1.381(7) . ?
C17 C18 1.379(7) . ?
C18 C19 1.406(6) . ?
C19 C27 1.483(7) . ?
C20 C21 1.395(6) . ?
C20 C25 1.401(6) . ?
C21 C22 1.382(6) . ?
C22 C23 1.387(7) . ?
C23 C24 1.378(7) . ?
C23 C26 1.501(7) . ?
C24 C25 1.388(7) . ?
C27 C28 1.388(6) . ?
C27 C32 1.392(6) . ?
C28 C29 1.391(7) . ?
C29 C30 1.378(7) . ?
C30 C31 1.385(7) . ?
C30 C33 1.499(7) . ?
C31 C32 1.388(7) . ?
C34 O5 1.256(5) . ?
C34 O6 1.272(5) . ?
C34 C35 1.500(6) . ?
C35 C36 1.400(6) . ?
C35 C40 1.414(6) . ?
C36 C37 1.402(6) . ?
C36 C48 1.495(7) . ?
C37 C38 1.366(7) . ?
C38 C39 1.386(7) . ?
C39 C40 1.393(6) . ?
C40 C41 1.486(7) . ?
C41 C42 1.391(7) . ?
C41 C46 1.395(6) . ?
C42 C43 1.386(7) . ?
C43 C44 1.382(8) . ?
C44 C45 1.388(7) . ?
C44 C47 1.524(7) . ?
C45 C46 1.377(7) . ?
C48 C53 1.384(6) . ?
C48 C49 1.392(7) . ?
C49 C50 1.387(7) . ?
C50 C51 1.371(8) . ?
C51 C52 1.377(7) . ?
C51 C54 1.508(7) . ?
C52 C53 1.387(7) . ?
C55 O8 1.235(5) . ?
C55 O7 1.274(5) . ?
C55 C56 1.510(6) . ?
C56 C57 1.398(6) . ?
C56 C61 1.402(6) . ?
C57 C58 1.379(7) . ?
C57 C69 1.492(6) . ?
C58 C59 1.377(7) . ?
C59 C60 1.368(7) . ?
C60 C61 1.400(7) . ?
C61 C62 1.480(6) . ?
C62 C67 1.387(7) . ?
C62 C63 1.398(6) . ?
C63 C64 1.373(7) . ?
C64 C65 1.383(8) . ?
C65 C66 1.375(8) . ?
C65 C68 1.517(8) . ?
C66 C67 1.375(7) . ?
C69 C70 1.372(7) . ?
C69 C74 1.376(7) . ?
C70 C71 1.377(8) . ?
C71 C72 1.369(8) . ?
C72 C73 1.367(8) . ?
C72 C75 1.498(7) . ?
C73 C74 1.382(7) . ?
C76 O10 1.236(5) . ?
C76 O9 1.279(5) . ?
C76 C77 1.516(6) . ?
C77 C78 1.394(6) . ?
C77 C82 1.409(6) . ?
C78 C79 1.387(7) . ?
C78 C90 1.492(7) . ?
C79 C80 1.372(8) . ?
C80 C81 1.372(8) . ?
C81 C82 1.406(7) . ?
C82 C83 1.475(7) . ?
C83 C88 1.393(7) . ?
C83 C84 1.397(7) . ?
C84 C85 1.372(7) . ?
C85 C86 1.377(8) . ?
C86 C87 1.414(7) . ?
C86 C89 1.496(7) . ?
C87 C88 1.371(7) . ?
C90 C91 1.380(7) . ?
C90 C95 1.385(7) . ?
C91 C92 1.375(7) . ?
C92 C93 1.372(7) . ?
C93 C94 1.382(7) . ?
C93 C96 1.501(7) . ?
C94 C95 1.371(7) . ?
C97 O12 1.213(6) . ?
C97 O11 1.315(6) . ?
C97 C98 1.511(6) . ?
C98 C99 1.392(7) . ?
C98 C103 1.397(7) . ?
C99 C100 1.404(7) . ?
C99 C111 1.477(8) . ?
C100 C101 1.376(8) . ?
C101 C102 1.363(8) . ?
C102 C103 1.401(7) . ?
C103 C104 1.476(8) . ?
C104 C109 1.386(8) . ?
C104 C105 1.388(7) . ?
C105 C106 1.379(8) . ?
C106 C107 1.381(9) . ?
C107 C108 1.366(9) . ?
C107 C110 1.494(9) . ?
C108 C109 1.357(8) . ?
C111 C116 1.386(8) . ?
C111 C112 1.395(8) . ?
C112 C113 1.369(8) . ?
C113 C114 1.369(10) . ?
C114 C115 1.411(10) . ?
C114 C117 1.515(10) . ?
C115 C116 1.377(9) . ?
C118 O14 1.200(5) . ?
C118 O13 1.318(6) . ?
C118 C119 1.506(6) . ?
C119 C124 1.403(7) . ?
C119 C120 1.403(7) . ?
C120 C121 1.393(7) . ?
C120 C132 1.491(7) . ?
C121 C122 1.369(8) . ?
C122 C123 1.375(8) . ?
C123 C124 1.402(7) . ?
C124 C125 1.486(7) . ?
C125 C130 1.378(7) . ?
C125 C126 1.393(7) . ?
C126 C127 1.380(8) . ?
C127 C128 1.379(8) . ?
C128 C129 1.379(8) . ?
C128 C131 1.516(8) . ?
C129 C130 1.379(7) . ?
C132 C133 1.348(9) . ?
C132 C137 1.368(9) . ?
C133 C134 1.377(9) . ?
C134 C135 1.367(10) . ?
C135 C136 1.359(10) . ?
C135 C138 1.528(8) . ?
C136 C137 1.369(9) . ?
C1K Cl1K 1.663(15) . ?
C1K Cl2K 1.729(15) . ?
C3L Cl3N 1.606(18) . ?
C3L Cl4N 1.732(19) . ?
C1M Cl1M 1.715(10) . ?
C1M Cl2M 1.768(9) . ?
C1N Cl2N 1.620(15) . ?
C1N Cl1N 1.641(13) . ?
C2S Cl3S 1.697(9) . ?
C2S Cl4S 1.701(9) . ?
Fe1 O1 1.945(3) . ?
Fe1 O7 1.955(3) . ?
Fe1 O2 1.978(3) . ?
Fe1 O3 2.042(3) . ?
Fe1 O5 2.078(3) . ?
Fe1 N1 2.133(3) . ?
Fe1 Fe2 2.8314(9) . ?
Fe2 O2 1.945(3) . ?
Fe2 O9 1.958(3) . ?
Fe2 O1 1.997(3) . ?
Fe2 O6 2.034(3) . ?
Fe2 O4 2.055(3) . ?
Fe2 N3 2.126(3) . ?
