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#$Date: 2016-03-21 16:43:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178751 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/05/4100521.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_4100521
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja052381s
_journal_year                    2005
_chemical_formula_moiety         'C75 H101 Fe4 N5 S14'
_chemical_formula_sum            'C75 H101 Fe4 N5 S14'
_chemical_formula_weight         1744.85
_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                 111.899(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.945(4)
_cell_length_b                   34.261(6)
_cell_length_c                   22.480(4)
_cell_measurement_temperature    193(2)
_cell_volume                     17111(5)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.354
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100521
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 0.06237(7) 0.77315(5) 0.81892(7) 0.0424(4) Uani 1 1 d . . .
Fe2 Fe 0.15240(6) 0.73052(4) 0.90717(7) 0.0358(4) Uani 1 1 d . . .
Fe3 Fe 0.04241(7) 0.69320(4) 0.85030(7) 0.0398(4) Uani 1 1 d . . .
Fe4 Fe 0.11411(7) 0.70492(4) 0.78341(7) 0.0364(4) Uani 1 1 d . . .
Fe5 Fe 0.43568(7) 0.28413(5) 0.17778(7) 0.0415(4) Uani 1 1 d . . .
Fe6 Fe 0.34388(6) 0.23604(4) 0.09878(7) 0.0361(4) Uani 1 1 d . . .
Fe7 Fe 0.40462(7) 0.21202(4) 0.22317(7) 0.0405(4) Uani 1 1 d . . .
Fe8 Fe 0.45919(6) 0.20714(4) 0.13748(7) 0.0365(4) Uani 1 1 d . . .
S1 S 0.06418(13) 0.74725(8) 0.91510(13) 0.0433(7) Uani 1 1 d . . .
S2 S 0.15713(12) 0.76439(8) 0.82025(12) 0.0382(6) Uani 1 1 d . . .
S3 S 0.01511(12) 0.71816(9) 0.74968(13) 0.0448(7) Uani 1 1 d . . .
S4 S 0.13433(12) 0.66686(7) 0.87304(12) 0.0377(6) Uani 1 1 d . . .
S5 S -0.00634(15) 0.81540(10) 0.75099(16) 0.0594(9) Uani 1 1 d . . .
S6 S 0.23071(14) 0.74527(9) 0.99983(14) 0.0535(8) Uani 1 1 d . . .
S7 S -0.03649(13) 0.65553(9) 0.84915(15) 0.0546(8) Uani 1 1 d . . .
S8 S 0.15856(14) 0.68571(9) 0.71458(14) 0.0509(8) Uani 1 1 d . . .
S9 S 0.13527(13) 0.56338(8) 1.02745(13) 0.0439(7) Uani 1 1 d . . .
S10 S 0.26366(14) 0.59940(9) 1.07164(14) 0.0521(8) Uani 1 1 d . . .
S11 S 0.33197(13) 0.60456(8) 0.97091(15) 0.0496(8) Uani 1 1 d . . .
S12 S 0.27108(14) 0.56921(9) 0.83310(15) 0.0512(8) Uani 1 1 d . . .
S13 S 0.13609(15) 0.53391(9) 0.78793(15) 0.0548(8) Uani 1 1 d . . .
S14 S 0.07759(13) 0.52240(8) 0.88834(14) 0.0442(7) Uani 1 1 d . . .
S15 S 0.34875(13) 0.26827(8) 0.19089(13) 0.0447(7) Uani 1 1 d . . .
S16 S 0.42121(12) 0.26099(8) 0.07513(12) 0.0370(6) Uani 1 1 d . . .
S17 S 0.49804(12) 0.23166(9) 0.23879(12) 0.0442(7) Uani 1 1 d . . .
S18 S 0.37695(12) 0.17367(8) 0.13291(13) 0.0388(6) Uani 1 1 d . . .
S19 S 0.50239(16) 0.32711(10) 0.24821(18) 0.0666(9) Uani 1 1 d . . .
S20 S 0.40512(16) 0.18415(10) 0.31476(14) 0.0629(9) Uani 1 1 d . . .
S21 S 0.24721(13) 0.24612(9) 0.03189(18) 0.0664(10) Uani 1 1 d . . .
S22 S 0.52989(13) 0.17828(8) 0.10678(14) 0.0463(7) Uani 1 1 d . . .
S23 S 0.26448(17) 0.09940(10) -0.06221(15) 0.0651(9) Uani 1 1 d . . .
S24 S 0.38539(16) 0.05643(9) -0.00548(15) 0.0581(9) Uani 1 1 d . . .
S25 S 0.44187(15) 0.03532(9) 0.14630(17) 0.0602(9) Uani 1 1 d . . .
S26 S 0.35522(15) 0.03271(9) 0.22035(15) 0.0544(8) Uani 1 1 d . . .
S27 S 0.22958(14) 0.08075(9) 0.16510(15) 0.0504(8) Uani 1 1 d . . .
S28 S 0.17843(14) 0.10563(8) 0.02219(15) 0.0519(8) Uani 1 1 d . . .
N6 N 0.9144(4) 0.1849(2) 0.3904(4) 0.047(2) Uani 1 1 d . . .
N1 N 0.0914(5) 0.8357(3) 0.8765(5) 0.072(3) Uani 1 1 d . . .
N2 N 0.3973(6) 0.3460(3) 0.1269(5) 0.076(3) Uani 1 1 d . . .
N3 N 0.4163(5) 0.1796(3) 0.8949(4) 0.058(3) Uani 1 1 d . . .
N5 N 0.1590(5) 0.2262(4) 0.1865(6) 0.081(4) Uani 1 1 d . . .
N4 N 0.3542(4) 0.7884(3) 0.3372(4) 0.049(2) Uani 1 1 d . . .
N7 N 0.0263(12) 0.1607(7) 0.9845(13) 0.196(11) Uani 1 1 d . . .
C1 C 0.3545(6) 0.7620(3) 1.1018(6) 0.062(3) Uani 1 1 d . . .
H1A H 0.3561 0.7814 1.0717 0.092 Uiso 1 1 calc R . .
H1B H 0.3915 0.7622 1.1385 0.092 Uiso 1 1 calc R . .
H1C H 0.3216 0.7675 1.1150 0.092 Uiso 1 1 calc R . .
C2 C 0.3876(5) 0.6582(3) 1.0612(6) 0.052(3) Uani 1 1 d . . .
C3 C 0.3456(5) 0.7222(3) 1.0704(5) 0.045(3) Uani 1 1 d . . .
C4 C 0.3339(5) 0.6492(3) 1.0126(5) 0.041(3) Uani 1 1 d . . .
C5 C 0.2907(5) 0.7119(3) 1.0218(5) 0.036(2) Uani 1 1 d . . .
C6 C 0.2864(5) 0.6756(3) 0.9925(5) 0.041(3) Uani 1 1 d . . .
H6 H 0.2510 0.6689 0.9589 0.049 Uiso 1 1 calc R . .
C7 C 0.3917(5) 0.6950(3) 1.0895(5) 0.047(3) Uani 1 1 d . . .
H7 H 0.4274 0.7016 1.1228 0.056 Uiso 1 1 calc R . .
C8 C 0.4407(5) 0.6311(4) 1.0854(6) 0.065(4) Uani 1 1 d . . .
H8A H 0.4601 0.6302 1.0550 0.098 Uiso 1 1 calc R . .
H8B H 0.4273 0.6054 1.0907 0.098 Uiso 1 1 calc R . .
H8C H 0.4686 0.6404 1.1258 0.098 Uiso 1 1 calc R . .
C9 C 0.0602(5) 0.5786(3) 0.9876(5) 0.035(2) Uani 1 1 d . . .
C10 C 0.0434(5) 0.6071(3) 0.9402(5) 0.037(3) Uani 1 1 d . . .
H10 H 0.0726 0.6172 0.9265 0.044 Uiso 1 1 calc R . .
C11 C -0.0148(5) 0.6210(3) 0.9125(5) 0.038(3) Uani 1 1 d . . .
C12 C -0.0585(5) 0.6064(3) 0.9345(6) 0.048(3) Uani 1 1 d . . .
C13 C 0.0177(5) 0.5635(3) 1.0105(5) 0.045(3) Uani 1 1 d . . .
C14 C -0.0405(5) 0.5784(3) 0.9820(5) 0.052(3) Uani 1 1 d . . .
H14 H -0.0696 0.5686 0.9961 0.062 Uiso 1 1 calc R . .
C15 C -0.1231(5) 0.6207(4) 0.9087(7) 0.079(4) Uani 1 1 d . . .
H15A H -0.1462 0.6059 0.9275 0.119 Uiso 1 1 calc R . .
H15B H -0.1399 0.6176 0.8629 0.119 Uiso 1 1 calc R . .
H15C H -0.1241 0.6478 0.9192 0.119 Uiso 1 1 calc R . .
C16 C 0.0332(5) 0.5331(3) 1.0612(5) 0.055(3) Uani 1 1 d . . .
H16A H 0.0584 0.5442 1.1014 0.082 Uiso 1 1 calc R . .
H16B H 0.0542 0.5121 1.0503 0.082 Uiso 1 1 calc R . .
H16C H -0.0030 0.5232 1.0646 0.082 Uiso 1 1 calc R . .
C17 C 0.1451(5) 0.6086(3) 0.7434(5) 0.042(3) Uani 1 1 d . . .
H17 H 0.1454 0.6175 0.7826 0.050 Uiso 1 1 calc R . .
C18 C 0.1350(6) 0.5541(4) 0.6713(5) 0.059(3) Uani 1 1 d . . .
C19 C 0.1455(6) 0.6214(4) 0.6385(6) 0.064(4) Uani 1 1 d . . .
C20 C 0.1412(5) 0.5690(3) 0.7305(5) 0.048(3) Uani 1 1 d . . .
C21 C 0.1484(5) 0.6353(3) 0.6978(5) 0.049(3) Uani 1 1 d . . .
C22 C 0.1382(6) 0.5818(4) 0.6276(6) 0.074(4) Uani 1 1 d . . .
H22 H 0.1351 0.5729 0.5874 0.089 Uiso 1 1 calc R . .
C23 C 0.1516(8) 0.6483(5) 0.5879(7) 0.102(6) Uani 1 1 d . . .
H23A H 0.1553 0.6330 0.5538 0.154 Uiso 1 1 calc R . .
H23B H 0.1867 0.6643 0.6066 0.154 Uiso 1 1 calc R . .
H23C H 0.1165 0.6646 0.5712 0.154 Uiso 1 1 calc R . .
C24 C 0.1294(8) 0.5114(4) 0.6562(7) 0.089(5) Uani 1 1 d . . .
H24A H 0.0970 0.5006 0.6663 0.134 Uiso 1 1 calc R . .
H24B H 0.1663 0.4984 0.6811 0.134 Uiso 1 1 calc R . .
H24C H 0.1213 0.5077 0.6114 0.134 Uiso 1 1 calc R . .
C25 C 0.1697(5) 0.5683(3) 0.9698(5) 0.037(3) Uani 1 1 d . . .
C26 C 0.2265(5) 0.5847(3) 0.9896(5) 0.038(3) Uani 1 1 d . . .
C27 C 0.2564(4) 0.5873(3) 0.9465(5) 0.038(3) Uani 1 1 d . . .
C28 C 0.2302(5) 0.5719(3) 0.8853(5) 0.039(3) Uani 1 1 d . . .
C29 C 0.1719(5) 0.5557(3) 0.8652(5) 0.039(3) Uani 1 1 d . . .
C30 C 0.1431(5) 0.5521(3) 0.9076(5) 0.038(3) Uani 1 1 d . . .
C31 C 0.1872(6) 0.4298(4) 0.9594(6) 0.062(3) Uani 1 1 d . . .
H31 H 0.2223 0.4246 0.9946 0.074 Uiso 1 1 calc R . .
C32 C 0.1119(5) 0.4758(3) 0.8972(5) 0.045(3) Uani 1 1 d . . .
C33 C 0.1641(6) 0.4667(3) 0.9500(6) 0.053(3) Uani 1 1 d . . .
H33 H 0.1834 0.4863 0.9792 0.064 Uiso 1 1 calc R . .
C34 C 0.1089(7) 0.4085(4) 0.8665(7) 0.068(4) Uani 1 1 d . . .
H34 H 0.0894 0.3887 0.8381 0.081 Uiso 1 1 calc R . .
C35 C 0.1592(7) 0.4000(3) 0.9175(8) 0.067(4) Uani 1 1 d . . .
C36 C 0.0856(6) 0.4461(3) 0.8556(6) 0.055(3) Uani 1 1 d . . .
H36 H 0.0515 0.4511 0.8193 0.065 Uiso 1 1 calc R . .
C37 C 0.1845(8) 0.3585(4) 0.9286(10) 0.111(6) Uani 1 1 d . . .
H37A H 0.2206 0.3575 0.9196 0.166 Uiso 1 1 calc R . .
H37B H 0.1553 0.3408 0.9008 0.166 Uiso 1 1 calc R . .
H37C H 0.1934 0.3512 0.9724 0.166 Uiso 1 1 calc R . .
C38 C 0.3286(5) 0.5361(4) 0.8751(6) 0.058(3) Uani 1 1 d . . .
C39 C 0.3207(7) 0.5062(4) 0.9151(7) 0.076(4) Uani 1 1 d . . .
H39 H 0.2855 0.5050 0.9234 0.091 Uiso 1 1 calc R . .
C40 C 0.3809(6) 0.5362(5) 0.8632(8) 0.083(4) Uani 1 1 d . . .
H40 H 0.3872 0.5553 0.8370 0.100 Uiso 1 1 calc R . .
C41 C 0.3657(9) 0.4791(5) 0.9414(8) 0.098(5) Uani 1 1 d . . .
H41 H 0.3606 0.4604 0.9689 0.117 Uiso 1 1 calc R . .
C42 C 0.4245(7) 0.5077(6) 0.8904(10) 0.110(6) Uani 1 1 d . . .
H42 H 0.4598 0.5085 0.8821 0.132 Uiso 1 1 calc R . .
C172 C 0.3064(15) 0.4874(4) 1.1841(8) 0.82(10) Uani 1 1 d GD . .
C173 C 0.2938(15) 0.5216(5) 1.2100(7) 0.52(5) Uani 1 1 d G . .
C174 C 0.2791(10) 0.5555(4) 1.1733(6) 0.177(12) Uani 1 1 d G . .
C43 C 0.2769(6) 0.5551(3) 1.1107(5) 0.077(4) Uani 1 1 d G . .
C44 C 0.2895(6) 0.5209(3) 1.0847(4) 0.103(6) Uani 1 1 d G . .
C45 C 0.3042(10) 0.4871(3) 1.1215(7) 0.192(13) Uani 1 1 d G . .
C46 C 0.0801(6) 0.8640(4) 0.8260(6) 0.071(4) Uani 1 1 d . . .
H46A H 0.1073 0.8593 0.8039 0.085 Uiso 1 1 calc R . .
H46B H 0.0884 0.8899 0.8447 0.085 Uiso 1 1 calc R . .
C47 C 0.0190(6) 0.8627(5) 0.7804(6) 0.082(4) Uani 1 1 d . . .
H47A H 0.0156 0.8794 0.7444 0.098 Uiso 1 1 calc R . .
H47B H -0.0073 0.8731 0.8004 0.098 Uiso 1 1 calc R . .
C48 C 0.0542(8) 0.8443(4) 0.9132(7) 0.094(5) Uani 1 1 d . . .
H48A H 0.0126 0.8414 0.8863 0.140 Uiso 1 1 calc R . .
H48B H 0.0616 0.8705 0.9291 0.140 Uiso 1 1 calc R . .
H48C H 0.0640 0.8265 0.9487 0.140 Uiso 1 1 calc R . .
C49 C 0.9725(5) 0.1705(4) 0.4400(6) 0.059(3) Uani 1 1 d . . .
H49A H 0.9816 0.1865 0.4781 0.071 Uiso 1 1 calc R . .
H49B H 0.9662 0.1441 0.4515 0.071 Uiso 1 1 calc R . .
C50 C 1.0262(6) 0.1704(5) 0.4220(7) 0.094(5) Uani 1 1 d . . .
H50A H 1.0189 0.1538 0.3855 0.141 Uiso 1 1 calc R . .
H50B H 1.0604 0.1609 0.4574 0.141 Uiso 1 1 calc R . .
H50C H 1.0340 0.1965 0.4116 0.141 Uiso 1 1 calc R . .
C51 C 0.8965(6) 0.1607(3) 0.3294(5) 0.054(3) Uani 1 1 d . . .
H51A H 0.8593 0.1712 0.2987 0.065 Uiso 1 1 calc R . .
H51B H 0.9272 0.1637 0.3113 0.065 Uiso 1 1 calc R . .
C52 C 0.8878(8) 0.1180(4) 0.3379(7) 0.094(5) Uani 1 1 d . . .
H52A H 0.9246 0.1071 0.3677 0.141 Uiso 1 1 calc R . .
H52B H 0.8770 0.1049 0.2974 0.141 Uiso 1 1 calc R . .
H52C H 0.8563 0.1145 0.3542 0.141 Uiso 1 1 calc R . .
C53 C 0.8055(7) 0.1943(6) 0.3770(7) 0.105(6) Uani 1 1 d . . .
H53A H 0.8064 0.2214 0.3665 0.158 Uiso 1 1 calc R . .
H53B H 0.7777 0.1906 0.3981 0.158 Uiso 1 1 calc R . .
H53C H 0.7930 0.1790 0.3384 0.158 Uiso 1 1 calc R . .
C54 C 0.8671(6) 0.1816(4) 0.4205(6) 0.067(4) Uani 1 1 d . . .
H54A H 0.8652 0.1547 0.4330 0.080 Uiso 1 1 calc R . .
H54B H 0.8796 0.1974 0.4591 0.080 Uiso 1 1 calc R . .
C55 C 0.9423(10) 0.2555(4) 0.4228(7) 0.123(8) Uani 1 1 d . . .
H55A H 0.9189 0.2526 0.4491 0.184 Uiso 1 1 calc R . .
H55B H 0.9369 0.2813 0.4050 0.184 Uiso 1 1 calc R . .
H55C H 0.9841 0.2514 0.4483 0.184 Uiso 1 1 calc R . .
C56 C 0.9221(7) 0.2261(3) 0.3696(6) 0.067(4) Uani 1 1 d . . .
H56A H 0.9511 0.2255 0.3489 0.081 Uiso 1 1 calc R . .
H56B H 0.8840 0.2347 0.3379 0.081 Uiso 1 1 calc R . .
C57 C 0.4083(8) 0.3735(4) 0.1793(7) 0.097(5) Uani 1 1 d . . .
H57A H 0.3830 0.3667 0.2029 0.116 Uiso 1 1 calc R . .
H57B H 0.3971 0.3994 0.1617 0.116 Uiso 1 1 calc R . .
C58 C 0.4722(7) 0.3739(5) 0.2241(8) 0.095(5) Uani 1 1 d . . .
H58A H 0.4752 0.3889 0.2619 0.115 Uiso 1 1 calc R . .
H58B H 0.4961 0.3871 0.2036 0.115 Uiso 1 1 calc R . .
C59 C 0.4359(8) 0.3601(5) 0.0932(8) 0.106(6) Uani 1 1 d . . .
H59A H 0.4319 0.3430 0.0580 0.159 Uiso 1 1 calc R . .
H59B H 0.4771 0.3605 0.1224 0.159 Uiso 1 1 calc R . .
H59C H 0.4237 0.3860 0.0773 0.159 Uiso 1 1 calc R . .
C60 C 0.3366(7) 0.3447(4) 0.0828(8) 0.092(5) Uani 1 1 d . . .
H60A H 0.3107 0.3381 0.1051 0.138 Uiso 1 1 calc R . .
H60B H 0.3328 0.3255 0.0505 0.138 Uiso 1 1 calc R . .
H60C H 0.3254 0.3698 0.0629 0.138 Uiso 1 1 calc R . .
C61 C 0.3175(5) 0.1304(3) 0.2458(5) 0.045(3) Uani 1 1 d . . .
H61 H 0.3231 0.1389 0.2091 0.054 Uiso 1 1 calc R . .
C62 C 0.2755(5) 0.1005(3) 0.2403(5) 0.047(3) Uani 1 1 d . . .
C63 C 0.2651(6) 0.0877(3) 0.2955(6) 0.058(3) Uani 1 1 d . . .
C64 C 0.2977(7) 0.1055(4) 0.3512(6) 0.069(4) Uani 1 1 d . . .
H64 H 0.2914 0.0974 0.3877 0.082 Uiso 1 1 calc R . .
C65 C 0.3505(5) 0.1474(3) 0.3036(5) 0.048(3) Uani 1 1 d . . .
C66 C 0.3396(6) 0.1345(4) 0.3588(5) 0.059(3) Uani 1 1 d . . .
C67 C 0.2201(7) 0.0557(4) 0.2892(7) 0.077(4) Uani 1 1 d . . .
H67A H 0.2172 0.0511 0.3301 0.116 Uiso 1 1 calc R . .
H67B H 0.2330 0.0322 0.2748 0.116 Uiso 1 1 calc R . .
H67C H 0.1815 0.0634 0.2588 0.116 Uiso 1 1 calc R . .
C68 C 0.3740(8) 0.1516(4) 0.4248(6) 0.093(5) Uani 1 1 d . . .
H68A H 0.3649 0.1370 0.4565 0.139 Uiso 1 1 calc R . .
H68B H 0.3624 0.1784 0.4258 0.139 Uiso 1 1 calc R . .
H68C H 0.4164 0.1503 0.4339 0.139 Uiso 1 1 calc R . .
C69 C 0.4897(5) 0.1047(3) 0.1248(5) 0.047(3) Uani 1 1 d . . .
H69 H 0.4648 0.1171 0.1422 0.056 Uiso 1 1 calc R . .
C70 C 0.5281(5) 0.1263(3) 0.1050(6) 0.054(3) Uani 1 1 d . . .
C71 C 0.5708(6) 0.1070(4) 0.0839(7) 0.076(4) Uani 1 1 d . . .
C72 C 0.4885(6) 0.0639(4) 0.1185(7) 0.067(4) Uani 1 1 d . . .
C73 C 0.5696(8) 0.0658(4) 0.0810(9) 0.100(6) Uani 1 1 d . . .
H73 H 0.5960 0.0529 0.0662 0.120 Uiso 1 1 calc R . .
C74 C 0.6170(7) 0.1287(4) 0.0668(8) 0.090(5) Uani 1 1 d . . .
H74A H 0.6422 0.1104 0.0562 0.135 Uiso 1 1 calc R . .
H74B H 0.6412 0.1443 0.1027 0.135 Uiso 1 1 calc R . .
H74C H 0.5972 0.1453 0.0307 0.135 Uiso 1 1 calc R . .
C75 C 0.5300(7) 0.0442(4) 0.0998(9) 0.096(6) Uani 1 1 d . . .
C76 C 0.2216(5) 0.2106(3) -0.0285(6) 0.051(3) Uani 1 1 d . . .
C77 C 0.2290(5) 0.1452(3) -0.0687(5) 0.052(3) Uani 1 1 d . . .
C78 C 0.1705(5) 0.2174(3) -0.0815(6) 0.056(3) Uani 1 1 d . . .
C79 C 0.1798(6) 0.1532(4) -0.1255(6) 0.060(3) Uani 1 1 d . . .
C80 C 0.1522(5) 0.1891(4) -0.1302(6) 0.059(3) Uani 1 1 d . . .
H80 H 0.1198 0.1950 -0.1677 0.071 Uiso 1 1 calc R . .
C81 C 0.1558(7) 0.1219(4) -0.1771(7) 0.088(5) Uani 1 1 d . . .
H81A H 0.1459 0.0989 -0.1587 0.132 Uiso 1 1 calc R . .
H81B H 0.1861 0.1157 -0.1941 0.132 Uiso 1 1 calc R . .
H81C H 0.1205 0.1314 -0.2109 0.132 Uiso 1 1 calc R . .
C82 C 0.2509(5) 0.1744(3) -0.0234(6) 0.053(3) Uani 1 1 d . . .
H82 H 0.2862 0.1699 0.0117 0.064 Uiso 1 1 calc R . .
C83 C 0.1348(6) 0.2537(4) -0.0898(8) 0.089(5) Uani 1 1 d . . .
H83A H 0.1193 0.2556 -0.0561 0.134 Uiso 1 1 calc R . .
H83B H 0.1018 0.2531 -0.1305 0.134 Uiso 1 1 calc R . .
H83C H 0.1599 0.2758 -0.0881 0.134 Uiso 1 1 calc R . .
C84 C 0.2907(5) 0.0873(3) 0.0209(5) 0.044(3) Uani 1 1 d . . .
C85 C 0.3476(5) 0.0698(3) 0.0471(5) 0.044(3) Uani 1 1 d . . .
C86 C 0.3699(5) 0.0578(3) 0.1105(5) 0.042(3) Uani 1 1 d . . .
C87 C 0.3343(5) 0.0600(3) 0.1472(5) 0.042(3) Uani 1 1 d . . .
C88 C 0.2774(5) 0.0780(3) 0.1216(5) 0.042(3) Uani 1 1 d . . .
C89 C 0.2548(5) 0.0906(3) 0.0571(5) 0.040(3) Uani 1 1 d . . .
C90 C 0.1415(5) 0.0598(3) -0.0003(6) 0.052(3) Uani 1 1 d . . .
C91 C 0.1328(7) -0.0063(4) -0.0352(9) 0.097(6) Uani 1 1 d . . .
H91 H 0.1515 -0.0288 -0.0419 0.117 Uiso 1 1 calc R . .
C92 C 0.0737(7) -0.0071(4) -0.0471(9) 0.093(5) Uani 1 1 d . . .
C93 C 0.0477(7) 0.0261(4) -0.0330(9) 0.097(6) Uani 1 1 d . . .
H93 H 0.0070 0.0260 -0.0398 0.116 Uiso 1 1 calc R . .
C94 C 0.0811(6) 0.0591(4) -0.0093(8) 0.080(4) Uani 1 1 d . . .
H94 H 0.0632 0.0809 0.0008 0.096 Uiso 1 1 calc R . .
C95 C 0.1666(7) 0.0267(4) -0.0135(7) 0.078(4) Uani 1 1 d . . .
H95 H 0.2072 0.0267 -0.0078 0.094 Uiso 1 1 calc R . .
C96 C 0.0365(8) -0.0443(5) -0.0745(12) 0.164(11) Uani 1 1 d . . .
H96A H 0.0444 -0.0531 -0.1112 0.246 Uiso 1 1 calc R . .
H96B H -0.0055 -0.0386 -0.0870 0.246 Uiso 1 1 calc R . .
H96C H 0.0477 -0.0644 -0.0424 0.246 Uiso 1 1 calc R . .
C97 C 0.3228(6) -0.0122(4) -0.0145(7) 0.068(4) Uani 1 1 d . . .
H97 H 0.3388 -0.0126 0.0301 0.081 Uiso 1 1 calc R . .
C98 C 0.3348(7) 0.0178(4) -0.0467(6) 0.063(4) Uani 1 1 d . . .
C99 C 0.2860(7) -0.0429(4) -0.0484(9) 0.084(5) Uani 1 1 d . . .
H99 H 0.2781 -0.0635 -0.0257 0.101 Uiso 1 1 calc R . .
C100 C 0.3122(10) 0.0191(5) -0.1130(9) 0.133(8) Uani 1 1 d . . .
H100 H 0.3208 0.0396 -0.1353 0.159 Uiso 1 1 calc R . .
C101 C 0.2611(8) -0.0436(5) -0.1149(10) 0.099(5) Uani 1 1 d . . .
C103 C 0.2753(12) -0.0126(6) -0.1451(10) 0.147(9) Uani 1 1 d . . .
H103 H 0.2596 -0.0124 -0.1897 0.177 Uiso 1 1 calc R . .
C104 C 0.3451(6) -0.0159(3) 0.1851(6) 0.052(3) Uani 1 1 d . . .
C105 C 0.3923(6) -0.0416(4) 0.2020(7) 0.064(4) Uani 1 1 d . . .
H105 H 0.4298 -0.0344 0.2318 0.077 Uiso 1 1 calc R . .
C106 C 0.3301(8) -0.0903(4) 0.1275(8) 0.076(4) Uani 1 1 d . . .
C107 C 0.2919(7) -0.0270(4) 0.1427(7) 0.069(4) Uani 1 1 d . . .
H107 H 0.2594 -0.0099 0.1316 0.083 Uiso 1 1 calc R . .
C108 C 0.3835(7) -0.0783(4) 0.1742(7) 0.071(4) Uani 1 1 d . . .
H108 H 0.4154 -0.0959 0.1878 0.085 Uiso 1 1 calc R . .
C109 C 0.2843(8) -0.0635(4) 0.1152(8) 0.087(5) Uani 1 1 d . . .
H109 H 0.2461 -0.0705 0.0868 0.104 Uiso 1 1 calc R . .
C110 C 0.3251(9) -0.1296(4) 0.0973(8) 0.107(6) Uani 1 1 d . . .
H11A H 0.3571 -0.1460 0.1241 0.160 Uiso 1 1 calc R . .
H11B H 0.3280 -0.1270 0.0560 0.160 Uiso 1 1 calc R . .
H11C H 0.2870 -0.1410 0.0924 0.160 Uiso 1 1 calc R . .
C111 C 0.3791(6) 0.1953(4) 0.9315(6) 0.063(4) Uani 1 1 d . . .
H11D H 0.3555 0.1741 0.9387 0.076 Uiso 1 1 calc R . .
H11E H 0.4062 0.2045 0.9730 0.076 Uiso 1 1 calc R . .
C112 C 0.3373(7) 0.2281(5) 0.8977(7) 0.086(5) Uani 1 1 d . . .
H11F H 0.3601 0.2490 0.8895 0.128 Uiso 1 1 calc R . .
H11G H 0.3167 0.2374 0.9244 0.128 Uiso 1 1 calc R . .
H11H H 0.3083 0.2188 0.8579 0.128 Uiso 1 1 calc R . .
C113 C 0.4559(6) 0.2118(3) 0.8841(6) 0.060(3) Uani 1 1 d . . .
H11I H 0.4796 0.2007 0.8615 0.072 Uiso 1 1 calc R . .
H11J H 0.4300 0.2316 0.8567 0.072 Uiso 1 1 calc R . .
C114 C 0.4978(7) 0.2311(4) 0.9441(6) 0.082(5) Uani 1 1 d . . .
H11K H 0.4752 0.2406 0.9685 0.124 Uiso 1 1 calc R . .
H11L H 0.5178 0.2525 0.9329 0.124 Uiso 1 1 calc R . .
H11M H 0.5271 0.2125 0.9692 0.124 Uiso 1 1 calc R . .
C115 C 0.3763(7) 0.1669(4) 0.8282(6) 0.072(4) Uani 1 1 d . . .
H11N H 0.3550 0.1896 0.8049 0.086 Uiso 1 1 calc R . .
H11O H 0.4016 0.1573 0.8063 0.086 Uiso 1 1 calc R . .
C116 C 0.4538(7) 0.1469(4) 0.9341(6) 0.081(4) Uani 1 1 d . . .
H11P H 0.4272 0.1286 0.9435 0.097 Uiso 1 1 calc R . .
H11Q H 0.4806 0.1576 0.9746 0.097 Uiso 1 1 calc R . .
C117 C 0.3313(8) 0.1362(5) 0.8256(7) 0.099(6) Uani 1 1 d . . .
H11R H 0.3518 0.1121 0.8418 0.148 Uiso 1 1 calc R . .
H11S H 0.3042 0.1326 0.7820 0.148 Uiso 1 1 calc R . .
H11T H 0.3090 0.1441 0.8513 0.148 Uiso 1 1 calc R . .
C118 C 0.4912(9) 0.1244(5) 0.9045(8) 0.110(6) Uani 1 1 d . . .
H11U H 0.4651 0.1110 0.8670 0.165 Uiso 1 1 calc R . .
H11V H 0.5158 0.1058 0.9349 0.165 Uiso 1 1 calc R . .
H11W H 0.5164 0.1422 0.8929 0.165 Uiso 1 1 calc R . .
C119 C 0.2103(7) 0.2534(6) 0.1891(9) 0.110(6) Uani 1 1 d . . .
H11$ H 0.2480 0.2421 0.2175 0.132 Uiso 1 1 calc R . .
H11 H 0.2119 0.2548 0.1466 0.132 Uiso 1 1 calc R . .
C120 C 0.2055(8) 0.2938(5) 0.2112(9) 0.114(6) Uani 1 1 d . . .
H12A H 0.1680 0.3051 0.1840 0.171 Uiso 1 1 calc R . .
H12B H 0.2382 0.3093 0.2093 0.171 Uiso 1 1 calc R . .
H12C H 0.2072 0.2930 0.2545 0.171 Uiso 1 1 calc R . .
C121 C 0.0938(9) 0.2498(7) 0.0764(9) 0.156(9) Uani 1 1 d . . .
H12D H 0.1245 0.2667 0.0730 0.233 Uiso 1 1 calc R . .
H12E H 0.0549 0.2609 0.0532 0.233 Uiso 1 1 calc R . .
H12F H 0.0966 0.2247 0.0588 0.233 Uiso 1 1 calc R . .
C122 C 0.1031(7) 0.2449(5) 0.1523(10) 0.111(6) Uani 1 1 d . . .
H12G H 0.1023 0.2703 0.1709 0.134 Uiso 1 1 calc R . .
H12H H 0.0704 0.2294 0.1556 0.134 Uiso 1 1 calc R . .
C123 C 0.1595(8) 0.2225(6) 0.2590(9) 0.122(7) Uani 1 1 d . . .
H12I H 0.1571 0.2483 0.2757 0.146 Uiso 1 1 calc R . .
H12J H 0.1247 0.2076 0.2582 0.146 Uiso 1 1 calc R . .
C124 C 0.2159(7) 0.2026(6) 0.3018(9) 0.125(7) Uani 1 1 d . . .
H12K H 0.2137 0.1753 0.2915 0.187 Uiso 1 1 calc R . .
H12L H 0.2202 0.2058 0.3457 0.187 Uiso 1 1 calc R . .
H12M H 0.2499 0.2139 0.2955 0.187 Uiso 1 1 calc R . .
C125 C 0.1708(10) 0.1898(5) 0.1631(11) 0.136(8) Uani 1 1 d . . .
H12N H 0.2096 0.1801 0.1919 0.163 Uiso 1 1 calc R . .
H12O H 0.1732 0.1937 0.1214 0.163 Uiso 1 1 calc R . .
C126 C 0.1203(8) 0.1573(6) 0.1568(11) 0.135(8) Uani 1 1 d . . .
H12P H 0.0878 0.1690 0.1656 0.203 Uiso 1 1 calc R . .
H12Q H 0.1377 0.1366 0.1869 0.203 Uiso 1 1 calc R . .
H12R H 0.1054 0.1469 0.1140 0.203 Uiso 1 1 calc R . .
C127 C 0.3262(5) 0.8281(3) 0.3139(6) 0.056(3) Uani 1 1 d . . .
H12S H 0.3299 0.8439 0.3510 0.067 Uiso 1 1 calc R . .
H12T H 0.2836 0.8245 0.2894 0.067 Uiso 1 1 calc R . .
C128 C 0.3537(7) 0.8511(4) 0.2720(9) 0.102(6) Uani 1 1 d . . .
H12U H 0.3932 0.8601 0.2983 0.153 Uiso 1 1 calc R . .
H12V H 0.3286 0.8730 0.2529 0.153 Uiso 1 1 calc R . .
H12W H 0.3564 0.8343 0.2390 0.153 Uiso 1 1 calc R . .
C129 C 0.3525(6) 0.7616(4) 0.2833(6) 0.062(3) Uani 1 1 d . . .
H12$ H 0.3764 0.7734 0.2614 0.075 Uiso 1 1 calc R . .
H12 H 0.3717 0.7372 0.3017 0.075 Uiso 1 1 calc R . .
C130 C 0.2923(6) 0.7528(4) 0.2350(7) 0.083(4) Uani 1 1 d . . .
H13A H 0.2684 0.7402 0.2556 0.125 Uiso 1 1 calc R . .
H13B H 0.2962 0.7358 0.2029 0.125 Uiso 1 1 calc R . .
H13C H 0.2730 0.7766 0.2154 0.125 Uiso 1 1 calc R . .
C131 C 0.3170(5) 0.7721(4) 0.3744(6) 0.063(4) Uani 1 1 d . . .
H13D H 0.3206 0.7898 0.4092 0.075 Uiso 1 1 calc R . .
H13E H 0.2750 0.7715 0.3459 0.075 Uiso 1 1 calc R . .
C132 C 0.3351(6) 0.7317(4) 0.4018(7) 0.077(4) Uani 1 1 d . . .
H13F H 0.3356 0.7144 0.3684 0.116 Uiso 1 1 calc R . .
H13G H 0.3066 0.7224 0.4193 0.116 Uiso 1 1 calc R . .
H13H H 0.3744 0.7327 0.4350 0.116 Uiso 1 1 calc R . .
C133 C 0.4202(5) 0.7921(4) 0.3797(6) 0.058(3) Uani 1 1 d . . .
H13I H 0.4362 0.7662 0.3932 0.069 Uiso 1 1 calc R . .
H13J H 0.4415 0.8029 0.3543 0.069 Uiso 1 1 calc R . .
C134 C 0.4338(6) 0.8172(5) 0.4389(6) 0.084(5) Uani 1 1 d . . .
H13K H 0.4226 0.8437 0.4264 0.126 Uiso 1 1 calc R . .
H13L H 0.4761 0.8160 0.4644 0.126 Uiso 1 1 calc R . .
H13M H 0.4114 0.8077 0.4636 0.126 Uiso 1 1 calc R . .
C135 C 0.5277(10) -0.0003(4) 0.0920(11) 0.148(10) Uani 1 1 d . . .
H13N H 0.4878 -0.0080 0.0647 0.222 Uiso 1 1 calc R . .
H13O H 0.5380 -0.0124 0.1332 0.222 Uiso 1 1 calc R . .
H13P H 0.5558 -0.0083 0.0731 0.222 Uiso 1 1 calc R . .
C136 C 0.2210(9) -0.0759(6) -0.1527(11) 0.163(10) Uani 1 1 d . . .
H13Q H 0.1805 -0.0664 -0.1726 0.244 Uiso 1 1 calc R . .
H13R H 0.2217 -0.0972 -0.1246 0.244 Uiso 1 1 calc R . .
H13S H 0.2350 -0.0848 -0.1852 0.244 Uiso 1 1 calc R . .
C137 C 0.1546(7) 0.8379(4) 0.9221(7) 0.085(5) Uani 1 1 d . . .
H13T H 0.1613 0.8625 0.9442 0.127 Uiso 1 1 calc R . .
H13U H 0.1811 0.8357 0.8990 0.127 Uiso 1 1 calc R . .
H13V H 0.1625 0.8170 0.9525 0.127 Uiso 1 1 calc R . .
C139 C 0.4677(9) 0.4479(6) 0.9562(12) 0.170(10) Uani 1 1 d . . .
H13W H 0.4664 0.4374 0.9953 0.255 Uiso 1 1 calc R . .
H13$ H 0.5061 0.4600 0.9648 0.255 Uiso 1 1 calc R . .
H13 H 0.4619 0.4272 0.9256 0.255 Uiso 1 1 calc R . .
C140 C 0.4176(9) 0.4784(5) 0.9290(11) 0.108(7) Uani 1 1 d . . .
C144 C 0.0140(8) 0.1347(6) 0.8731(9) 0.120(7) Uani 1 1 d . . .
H14A H 0.0416 0.1134 0.8786 0.180 Uiso 1 1 calc R . .
H14B H 0.0216 0.1544 0.8468 0.180 Uiso 1 1 calc R . .
H14C H -0.0265 0.1253 0.8528 0.180 Uiso 1 1 calc R . .
C145 C 0.0218(10) 0.1508(6) 0.9342(12) 0.117(7) Uani 1 1 d . . .
C347 C 0.6096(10) 0.1439(6) 0.2684(10) 0.123(6) Uiso 1 1 d . . .
C315 C 0.0428(16) 0.4591(11) 0.2788(17) 0.229(15) Uiso 1 1 d . . .
C177 C 0.459(2) 0.5029(17) 0.179(2) 0.158(18) Uiso 0.50 1 d P . .
C176 C 0.457(2) 0.4683(14) 0.157(2) 0.133(14) Uiso 0.50 1 d P . .
C314 C 0.062(2) 0.4972(16) 0.270(2) 0.29(2) Uiso 1 1 d . . .
N9 N 0.0783(15) 0.5253(11) 0.2512(16) 0.268(16) Uiso 1 1 d . . .
C346 C 0.6580(12) 0.1466(7) 0.2534(12) 0.148(8) Uiso 1 1 d . . .
N8 N 0.7021(10) 0.1480(6) 0.2377(10) 0.168(8) Uiso 1 1 d . . .
C355 C 0.362(2) 0.4660(18) 1.233(3) 0.45(4) Uiso 1 1 d D . .
C358 C 0.213(3) 0.4387(17) 1.225(3) 0.18(2) Uiso 0.50 1 d P . .
N11 N 0.167(3) 0.468(2) 1.169(3) 0.28(3) Uiso 0.50 1 d P . .
C356 C 0.274(3) 0.4345(16) 1.195(3) 0.18(2) Uiso 0.50 1 d P . .
N10 N 0.453(2) 0.5412(14) 0.193(2) 0.178(16) Uiso 0.50 1 d P . .
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 S2 2.278(3) . ?
Fe1 S5 2.294(3) . ?
Fe1 S1 2.323(3) . ?
Fe1 S3 2.437(3) . ?
Fe1 N1 2.467(12) . ?
Fe1 Fe2 2.743(2) . ?
Fe1 Fe4 2.894(2) . ?
Fe1 Fe3 2.912(2) . ?
Fe2 S1 2.259(3) . ?
Fe2 S6 2.280(3) . ?
Fe2 S4 2.299(3) . ?
Fe2 S2 2.311(3) . ?
Fe2 Fe4 2.729(2) . ?
Fe2 Fe3 2.774(2) . ?
Fe3 S4 2.254(3) . ?
Fe3 S3 2.274(3) . ?
Fe3 S7 2.280(3) . ?
Fe3 S1 2.293(3) . ?
Fe3 Fe4 2.701(2) . ?
Fe4 S3 2.249(3) . ?
Fe4 S8 2.278(3) . ?
Fe4 S2 2.294(3) . ?
Fe4 S4 2.295(3) . ?
Fe5 S15 2.274(3) . ?
Fe5 S19 2.311(4) . ?
Fe5 S16 2.340(3) . ?
Fe5 S17 2.411(3) . ?
Fe5 N2 2.421(12) . ?
Fe5 Fe6 2.791(2) . ?
Fe5 Fe7 2.875(2) . ?
Fe5 Fe8 2.911(2) . ?
Fe6 S21 2.268(3) . ?
Fe6 S16 2.275(3) . ?
Fe6 S18 2.308(3) . ?
Fe6 S15 2.311(3) . ?
Fe6 Fe8 2.751(2) . ?
Fe6 Fe7 2.753(2) . ?
Fe7 S17 2.235(3) . ?
Fe7 S20 2.266(3) . ?
Fe7 S18 2.298(3) . ?
Fe7 S15 2.303(3) . ?
Fe7 Fe8 2.7061(19) . ?
Fe8 S18 2.248(3) . ?
Fe8 S17 2.275(3) . ?
Fe8 S22 2.278(3) . ?
Fe8 S16 2.290(3) . ?
S5 C47 1.769(16) . ?
S6 C5 1.758(10) . ?
S7 C11 1.773(11) . ?
S8 C21 1.765(12) . ?
S9 C9 1.761(11) . ?
S9 C25 1.784(10) . ?
S10 C43 1.722(8) . ?
S10 C26 1.796(10) . ?
S11 C4 1.784(11) . ?
S11 C27 1.786(10) . ?
S12 C38 1.762(13) . ?
S12 C28 1.791(10) . ?
S13 C29 1.789(10) . ?
S13 C20 1.801(11) . ?
S14 C32 1.773(11) . ?
S14 C30 1.783(10) . ?
S19 C58 1.760(16) . ?
S20 C65 1.763(12) . ?
S21 C76 1.754(13) . ?
S22 C70 1.782(12) . ?
S23 C77 1.764(12) . ?
S23 C84 1.784(11) . ?
S24 C85 1.794(10) . ?
S24 C98 1.798(14) . ?
S25 C72 1.764(12) . ?
S25 C86 1.781(11) . ?
S26 C87 1.793(11) . ?
S26 C104 1.820(13) . ?
S27 C88 1.765(10) . ?
S27 C62 1.770(12) . ?
S28 C89 1.775(11) . ?
S28 C90 1.780(12) . ?
N6 C49 1.504(14) . ?
N6 C51 1.519(13) . ?
N6 C56 1.520(13) . ?
N6 C54 1.525(15) . ?
N1 C46 1.440(15) . ?
N1 C48 1.451(17) . ?
N1 C137 1.481(17) . ?
N2 C60 1.422(17) . ?
N2 C57 1.453(17) . ?
N2 C59 1.478(18) . ?
N3 C116 1.499(16) . ?
N3 C115 1.510(15) . ?
N3 C111 1.518(15) . ?
N3 C113 1.532(14) . ?
N5 C122 1.423(17) . ?
N5 C125 1.424(19) . ?
N5 C119 1.527(19) . ?
N5 C123 1.630(19) . ?
N4 C129 1.508(14) . ?
N4 C133 1.517(14) . ?
N4 C127 1.523(14) . ?
N4 C131 1.534(13) . ?
N7 C145 1.15(3) . ?
C1 C3 1.514(15) . ?
C2 C4 1.375(15) . ?
C2 C7 1.399(15) . ?
C2 C8 1.503(16) . ?
C3 C7 1.384(15) . ?
C3 C5 1.404(14) . ?
C4 C6 1.391(14) . ?
C5 C6 1.392(14) . ?
C9 C10 1.389(14) . ?
C9 C13 1.400(14) . ?
C10 C11 1.381(14) . ?
C11 C12 1.407(14) . ?
C12 C14 1.380(16) . ?
C12 C15 1.516(16) . ?
C13 C14 1.395(16) . ?
C13 C16 1.485(15) . ?
C17 C20 1.383(15) . ?
C17 C21 1.398(15) . ?
C18 C20 1.381(15) . ?
C18 C22 1.390(18) . ?
C18 C24 1.497(17) . ?
C19 C22 1.376(18) . ?
C19 C21 1.392(15) . ?
C19 C23 1.513(18) . ?
C25 C26 1.383(14) . ?
C25 C30 1.415(14) . ?
C26 C27 1.406(14) . ?
C27 C28 1.384(14) . ?
C28 C29 1.409(14) . ?
C29 C30 1.375(14) . ?
C31 C33 1.367(16) . ?
C31 C35 1.381(18) . ?
C32 C36 1.368(15) . ?
C32 C33 1.399(16) . ?
C34 C35 1.348(19) . ?
C34 C36 1.390(17) . ?
C35 C37 1.527(18) . ?
C38 C40 1.375(17) . ?
C38 C39 1.419(18) . ?
C39 C41 1.38(2) . ?
C40 C42 1.39(2) . ?
C41 C140 1.37(2) . ?
C42 C140 1.38(3) . ?
C172 C173 1.3900 . ?
C172 C45 1.3900 . ?
C172 C355 1.55(2) . ?
C173 C174 1.3900 . ?
C174 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C46 C47 1.442(18) . ?
C49 C50 1.483(17) . ?
C51 C52 1.503(16) . ?
C53 C54 1.499(18) . ?
C55 C56 1.499(17) . ?
C57 C58 1.48(2) . ?
C61 C65 1.375(15) . ?
C61 C62 1.408(15) . ?
C62 C63 1.425(15) . ?
C63 C64 1.348(17) . ?
C63 C67 1.506(17) . ?
C64 C66 1.379(17) . ?
C65 C66 1.431(15) . ?
C66 C68 1.520(17) . ?
C69 C70 1.376(15) . ?
C69 C72 1.407(16) . ?
C70 C71 1.438(16) . ?
C71 C73 1.413(19) . ?
C71 C74 1.495(18) . ?
C72 C75 1.391(17) . ?
C73 C75 1.388(19) . ?
C75 C135 1.53(2) . ?
C76 C78 1.371(15) . ?
C76 C82 1.409(15) . ?
C77 C82 1.383(16) . ?
C77 C79 1.404(16) . ?
C78 C80 1.404(17) . ?
C78 C83 1.481(17) . ?
C79 C80 1.383(17) . ?
C79 C81 1.525(18) . ?
C84 C89 1.392(14) . ?
C84 C85 1.402(15) . ?
C85 C86 1.385(15) . ?
C86 C87 1.394(14) . ?
C87 C88 1.407(15) . ?
C88 C89 1.412(14) . ?
C90 C95 1.366(16) . ?
C90 C94 1.385(17) . ?
C91 C92 1.341(19) . ?
C91 C95 1.371(18) . ?
C92 C93 1.389(19) . ?
C92 C96 1.55(2) . ?
C93 C94 1.371(18) . ?
C97 C98 1.351(17) . ?
C97 C99 1.401(18) . ?
C98 C100 1.38(2) . ?
C99 C101 1.39(2) . ?
C100 C103 1.42(3) . ?
C101 C103 1.37(2) . ?
C101 C136 1.50(2) . ?
C104 C107 1.332(17) . ?
C104 C105 1.369(16) . ?
C105 C108 1.386(18) . ?
C106 C109 1.38(2) . ?
C106 C108 1.38(2) . ?
C106 C110 1.491(19) . ?
C107 C109 1.377(19) . ?
C111 C112 1.509(18) . ?
C113 C114 1.501(17) . ?
C115 C117 1.492(18) . ?
C116 C118 1.51(2) . ?
C119 C120 1.49(2) . ?
C121 C122 1.64(2) . ?
C123 C124 1.50(2) . ?
C125 C126 1.61(2) . ?
C127 C128 1.548(17) . ?
C129 C130 1.477(17) . ?
C131 C132 1.511(17) . ?
C133 C134 1.513(17) . ?
C139 C140 1.54(2) . ?
C144 C145 1.43(3) . ?
C347 C346 1.32(3) . ?
C315 C314 1.42(5) . ?
C177 C176 1.28(6) . ?
C314 N9 1.18(5) . ?
C346 N8 1.23(3) . ?
N11 C358 1.67(7) . ?
C356 C358 1.83(7) . ?
C356 C172 2.02(6) . ?
N10 C177 1.37(6) . ?
