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#$Date: 2016-06-03 19:18:58 +0300 (Fri, 03 Jun 2016) $
#$Revision: 183277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/08/4100873.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_4100873
loop_
_publ_author_name
'Ober, Matthias'
'Müller, Heiko'
'Pieck, Carsten'
'Gierlich, Johannes'
'Carell, Thomas'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C105 H74 Cl4 Fe N2 Na O10.5'
_chemical_formula_weight         1752.30
_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                100.58(3)
_cell_angle_beta                 114.69(3)
_cell_angle_gamma                100.46(3)
_cell_formula_units_Z            2
_cell_length_a                   16.497(3)
_cell_length_b                   17.251(4)
_cell_length_c                   17.531(4)
_cell_measurement_temperature    173(2)
_cell_volume                     4265.5(20)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.364
_cod_original_formula_sum        'C105 H74 Cl4 Fe N2 Na O10.50'
_cod_database_code               4100873
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
Fe1 Fe 0.83966(4) 0.75729(4) 0.56234(4) 0.02746(19) Uani 1 1 d . . .
Na1 Na 0.70911(12) 0.79853(10) 0.64612(11) 0.0350(4) Uani 1 1 d . . .
Cl1 Cl 0.5444(3) 0.8431(2) 0.2777(3) 0.2014(19) Uani 1 1 d . . .
Cl2 Cl 0.3519(3) 0.7744(3) 0.1617(2) 0.1968(19) Uani 1 1 d . . .
Cl3 Cl 0.27174(19) 0.51226(17) 0.90206(16) 0.1244(9) Uani 1 1 d . . .
Cl4 Cl 0.16128(16) 0.35823(16) 0.76726(19) 0.1230(9) Uani 1 1 d . . .
O1S O 0.4823(12) 0.9536(7) 0.0155(11) 0.267(18) Uani 0.50 1 d PD . .
O1 O 1.0382(2) 0.7600(2) 0.4728(2) 0.0505(10) Uani 1 1 d . . .
O2 O 0.9447(2) 0.72237(18) 0.52984(19) 0.0319(7) Uani 1 1 d . . .
O3 O 0.6343(2) 0.8299(2) 0.7311(2) 0.0400(8) Uani 1 1 d . . .
O4 O 0.6069(3) 0.9351(2) 0.8017(2) 0.0520(9) Uani 1 1 d . . .
O5 O 0.9837(3) 0.8862(2) 0.6575(2) 0.0552(10) Uani 1 1 d . . .
O6 O 0.8453(2) 0.86504(19) 0.6487(2) 0.0395(8) Uani 1 1 d . . .
O7 O 0.8845(2) 0.70039(19) 0.6581(2) 0.0372(8) Uani 1 1 d . . .
O8 O 0.7832(2) 0.7102(2) 0.7093(2) 0.0443(8) Uani 1 1 d . . .
O9 O 0.6809(2) 0.74075(19) 0.5060(2) 0.0428(8) Uani 1 1 d . . .
O10 O 0.7357(2) 0.64946(19) 0.4566(2) 0.0409(8) Uani 1 1 d . . .
N1 N 0.8407(3) 0.8181(2) 0.4630(2) 0.0288(8) Uani 1 1 d . . .
N2 N 0.6292(3) 0.9068(2) 0.6080(2) 0.0345(9) Uani 1 1 d . . .
C1 C 1.0975(4) 0.7134(3) 0.5185(4) 0.0517(14) Uani 1 1 d . . .
H1A H 1.1483 0.7168 0.5048 0.078 Uiso 1 1 calc R . .
H1B H 1.0618 0.6568 0.5004 0.078 Uiso 1 1 calc R . .
H1C H 1.1215 0.7358 0.5806 0.078 Uiso 1 1 calc R . .
C1S C 0.4543(7) 0.7651(8) 0.2128(7) 0.168(6) Uani 1 1 d . . .
H1SA H 0.4684 0.7371 0.1686 0.202 Uiso 1 1 calc R . .
H1SB H 0.4501 0.7278 0.2471 0.202 Uiso 1 1 calc R . .
C2 C 0.9653(3) 0.7602(3) 0.4862(3) 0.0345(10) Uani 1 1 d . . .
C2S C 0.2217(6) 0.4614(5) 0.7946(5) 0.095(3) Uani 1 1 d . . .
H2SA H 0.2697 0.4644 0.7762 0.114 Uiso 1 1 calc R . .
H2SB H 0.1789 0.4891 0.7620 0.114 Uiso 1 1 calc R . .
C3 C 0.9101(3) 0.8139(3) 0.4438(3) 0.0373(11) Uani 1 1 d . . .
C3S C 0.4961(19) 0.8858(12) 0.1527(13) 0.26(3) Uani 0.50 1 d PD . .
C4 C 0.9299(5) 0.8566(4) 0.3928(5) 0.073(2) Uani 1 1 d . . .
H4A H 0.9768 0.8502 0.3782 0.088 Uiso 1 1 calc R . .
C4S C 0.4982(9) 0.9405(8) 0.0994(9) 0.059(3) Uani 0.50 1 d PD . .
C5 C 0.8790(5) 0.9097(5) 0.3631(5) 0.078(2) Uani 1 1 d . . .
H5A H 0.8925 0.9407 0.3295 0.094 Uiso 1 1 calc R . .
C5S C 0.5597(12) 1.0276(9) 0.0506(12) 0.21(2) Uani 0.50 1 d PD . .
C6 C 0.8080(4) 0.9166(3) 0.3837(3) 0.0397(12) Uani 1 1 d . . .
C6S C 0.6035(16) 1.0589(11) 0.0016(17) 0.24(2) Uani 0.50 1 d PD . .
C7 C 0.7901(3) 0.8672(3) 0.4322(3) 0.0301(10) Uani 1 1 d . . .
H7A H 0.7401 0.8686 0.4436 0.036 Uiso 1 1 calc R . .
C8 C 0.7577(4) 0.9753(3) 0.3597(3) 0.0407(12) Uani 1 1 d . . .
C9 C 0.7224(4) 1.0299(3) 0.3459(3) 0.0393(11) Uani 1 1 d . . .
C10 C 0.6895(3) 1.0990(3) 0.3306(3) 0.0341(10) Uani 1 1 d . . .
C11 C 0.7115(3) 1.1396(3) 0.2764(3) 0.0369(11) Uani 1 1 d . . .
H11A H 0.7412 1.1177 0.2465 0.044 Uiso 1 1 calc R . .
C12 C 0.6893(3) 1.2115(3) 0.2671(3) 0.0347(10) Uani 1 1 d . . .
C13 C 0.7153(3) 1.2661(3) 0.2170(3) 0.0382(11) Uani 1 1 d . . .
H13A H 0.7469 1.2427 0.1861 0.046 Uiso 1 1 calc R . .
C14 C 0.7755(3) 1.3478(3) 0.2857(3) 0.0377(11) Uani 1 1 d . . .
C15 C 0.8663(4) 1.3871(3) 0.3093(4) 0.0490(13) Uani 1 1 d . . .
H15A H 0.8971 1.3641 0.2815 0.059 Uiso 1 1 calc R . .
C16 C 0.9118(4) 1.4620(4) 0.3759(4) 0.0545(15) Uani 1 1 d . . .
H16A H 0.9737 1.4886 0.3931 0.065 Uiso 1 1 calc R . .
C17 C 0.8649(4) 1.4965(4) 0.4160(4) 0.0542(14) Uani 1 1 d . . .
H17A H 0.8952 1.5469 0.4593 0.065 Uiso 1 1 calc R . .
C18 C 0.7734(4) 1.4569(3) 0.3927(3) 0.0425(12) Uani 1 1 d . . .
H18A H 0.7424 1.4805 0.4200 0.051 Uiso 1 1 calc R . .
C19 C 0.7289(3) 1.3823(3) 0.3289(3) 0.0350(11) Uani 1 1 d . . .
C20 C 0.6247(3) 1.2799(3) 0.1551(3) 0.0388(11) Uani 1 1 d . . .
C21 C 0.5886(4) 1.2650(3) 0.0659(3) 0.0450(12) Uani 1 1 d . . .
H21A H 0.6188 1.2430 0.0368 0.054 Uiso 1 1 calc R . .
C22 C 0.5059(4) 1.2834(3) 0.0195(3) 0.0504(14) Uani 1 1 d . . .
H22A H 0.4799 1.2721 -0.0412 0.060 Uiso 1 1 calc R . .
C23 C 0.4625(4) 1.3181(3) 0.0630(3) 0.0478(13) Uani 1 1 d . . .
H23A H 0.4084 1.3315 0.0317 0.057 Uiso 1 1 calc R . .
C24 C 0.4987(3) 1.3329(3) 0.1520(3) 0.0424(12) Uani 1 1 d . . .
H24A H 0.4687 1.3557 0.1810 0.051 Uiso 1 1 calc R . .
C25 C 0.5797(3) 1.3138(3) 0.1987(3) 0.0351(11) Uani 1 1 d . . .
C26 C 0.6307(3) 1.3278(3) 0.2971(3) 0.0346(10) Uani 1 1 d . . .
H26A H 0.5987 1.3513 0.3275 0.042 Uiso 1 1 calc R . .
C27 C 0.6432(3) 1.2450(3) 0.3110(3) 0.0327(10) Uani 1 1 d . . .
C28 C 0.6199(3) 1.2053(3) 0.3636(3) 0.0366(11) Uani 1 1 d . . .
H28A H 0.5885 1.2269 0.3916 0.044 Uiso 1 1 calc R . .
C29 C 0.6434(3) 1.1322(3) 0.3753(3) 0.0342(10) Uani 1 1 d . . .
C30 C 0.6259(3) 1.0934(3) 0.4340(3) 0.0360(11) Uani 1 1 d . . .
C31 C 0.6190(3) 1.0621(3) 0.4879(3) 0.0388(11) Uani 1 1 d . . .
C32 C 0.6270(3) 0.9459(3) 0.5491(3) 0.0389(11) Uani 1 1 d . . .
H32A H 0.6305 0.9181 0.5004 0.047 Uiso 1 1 calc R . .
C33 C 0.6197(3) 1.0250(3) 0.5551(3) 0.0363(11) Uani 1 1 d . . .
C34 C 0.6152(4) 1.0647(3) 0.6274(4) 0.0540(15) Uani 1 1 d . . .
H34A H 0.6111 1.1184 0.6346 0.065 Uiso 1 1 calc R . .
C35 C 0.6167(4) 1.0259(3) 0.6896(4) 0.0527(14) Uani 1 1 d . . .
H35A H 0.6133 1.0526 0.7389 0.063 Uiso 1 1 calc R . .
C36 C 0.6234(3) 0.9468(3) 0.6773(3) 0.0335(10) Uani 1 1 d . . .
C37 C 0.6224(3) 0.8963(3) 0.7388(3) 0.0367(11) Uani 1 1 d . . .
C38 C 0.6053(5) 0.8921(4) 0.8648(4) 0.0678(18) Uani 1 1 d . . .
H38A H 0.5938 0.9253 0.9073 0.102 Uiso 1 1 calc R . .
H38B H 0.6643 0.8817 0.8938 0.102 Uiso 1 1 calc R . .
H38C H 0.5568 0.8407 0.8350 0.102 Uiso 1 1 calc R . .
C39 C 0.9297(3) 0.9072(3) 0.6830(3) 0.0321(10) Uani 1 1 d . . .
C40 C 0.9607(3) 0.9883(3) 0.7548(3) 0.0320(10) Uani 1 1 d . . .
C41 C 1.0668(3) 1.0306(3) 0.8096(3) 0.0352(11) Uani 1 1 d . . .
C42 C 1.1393(3) 1.0020(3) 0.8071(3) 0.0397(11) Uani 1 1 d . . .
H42A H 1.1260 0.9508 0.7689 0.048 Uiso 1 1 calc R . .
C43 C 1.2317(4) 1.0488(4) 0.8609(3) 0.0517(14) Uani 1 1 d . . .
H43A H 1.2798 1.0291 0.8585 0.062 Uiso 1 1 calc R . .
C44 C 1.2512(4) 1.1240(4) 0.9174(4) 0.0609(16) Uani 1 1 d . . .
H44A H 1.3128 1.1558 0.9533 0.073 Uiso 1 1 calc R . .
C45 C 1.1790(4) 1.1530(3) 0.9211(4) 0.0583(16) Uani 1 1 d . . .
H45A H 1.1925 1.2043 0.9592 0.070 Uiso 1 1 calc R . .
C46 C 1.0878(4) 1.1062(3) 0.8686(3) 0.0438(12) Uani 1 1 d . . .
C47 C 0.9262(3) 0.9836(3) 0.8234(3) 0.0375(11) Uani 1 1 d . . .
C48 C 0.8820(3) 0.9129(3) 0.8338(3) 0.0381(11) Uani 1 1 d . . .
H48A H 0.8696 0.8614 0.7968 0.046 Uiso 1 1 calc R . .
C49 C 0.8563(4) 0.9203(4) 0.9011(3) 0.0505(14) Uani 1 1 d . . .
H49A H 0.8267 0.8734 0.9089 0.061 Uiso 1 1 calc R . .
C50 C 0.8747(4) 0.9973(4) 0.9558(4) 0.0611(16) Uani 1 1 d . . .
H50A H 0.8560 1.0020 0.9993 0.073 Uiso 1 1 calc R . .
C51 C 0.9205(4) 1.0666(4) 0.9462(4) 0.0597(16) Uani 1 1 d . . .
H51A H 0.9339 1.1181 0.9838 0.072 Uiso 1 1 calc R . .
C52 C 0.9467(4) 1.0600(3) 0.8806(3) 0.0457(13) Uani 1 1 d . . .
C53 C 0.9216(3) 1.0525(3) 0.7111(3) 0.0364(11) Uani 1 1 d . . .
C54 C 0.8730(3) 1.0418(3) 0.6225(3) 0.0391(11) Uani 1 1 d . . .
H54A H 0.8597 0.9918 0.5826 0.047 Uiso 1 1 calc R . .
C55 C 0.8436(4) 1.1064(3) 0.5928(4) 0.0513(14) Uani 1 1 d . . .
H55A H 0.8107 1.0993 0.5329 0.062 Uiso 1 1 calc R . .
C56 C 0.8629(4) 1.1802(4) 0.6513(4) 0.0599(16) Uani 1 1 d . . .
H56A H 0.8419 1.2225 0.6310 0.072 Uiso 1 1 calc R . .
C57 C 0.9138(5) 1.1922(3) 0.7410(5) 0.0623(17) Uani 1 1 d . . .
H57A H 0.9272 1.2426 0.7806 0.075 Uiso 1 1 calc R . .
C58 C 0.9446(4) 1.1282(3) 0.7713(4) 0.0475(13) Uani 1 1 d . . .
C59 C 1.0029(4) 1.1307(3) 0.8649(4) 0.0531(15) Uani 1 1 d . . .
H59A H 1.0189 1.1842 0.9067 0.064 Uiso 1 1 calc R . .
C60 C 0.8525(3) 0.6918(3) 0.7111(3) 0.0332(10) Uani 1 1 d . . .
C61 C 0.9107(3) 0.6557(3) 0.7827(3) 0.0349(10) Uani 1 1 d . . .
C62 C 0.8808(4) 0.6441(3) 0.8538(3) 0.0431(12) Uani 1 1 d . . .
C63 C 0.8087(4) 0.6645(3) 0.8648(4) 0.0510(14) Uani 1 1 d . . .
H63A H 0.7707 0.6893 0.8272 0.061 Uiso 1 1 calc R . .
C64 C 0.7935(5) 0.6470(4) 0.9347(4) 0.068(2) Uani 1 1 d . . .
H64A H 0.7439 0.6588 0.9419 0.081 Uiso 1 1 calc R . .
C65 C 0.8522(6) 0.6125(4) 0.9921(4) 0.080(2) Uani 1 1 d . . .
H65A H 0.8421 0.6016 1.0380 0.095 Uiso 1 1 calc R . .
C66 C 0.9236(6) 0.5947(4) 0.9819(4) 0.074(2) Uani 1 1 d . . .
H66A H 0.9629 0.5723 1.0214 0.088 Uiso 1 1 calc R . .
C67 C 0.9398(4) 0.6090(3) 0.9138(3) 0.0527(15) Uani 1 1 d . . .
C68 C 0.9121(3) 0.5694(3) 0.7417(3) 0.0361(11) Uani 1 1 d . . .
C69 C 0.8627(3) 0.5240(3) 0.6548(3) 0.0367(11) Uani 1 1 d . . .
H69A H 0.8237 0.5454 0.6138 0.044 Uiso 1 1 calc R . .
C70 C 0.8711(4) 0.4468(3) 0.6287(3) 0.0424(12) Uani 1 1 d . . .
H70A H 0.8369 0.4160 0.5700 0.051 Uiso 1 1 calc R . .
C71 C 0.9296(4) 0.4148(3) 0.6887(4) 0.0514(14) Uani 1 1 d . . .
H71A H 0.9357 0.3631 0.6701 0.062 Uiso 1 1 calc R . .
C72 C 0.9788(4) 0.4589(3) 0.7759(4) 0.0519(14) Uani 1 1 d . . .
H72A H 1.0177 0.4370 0.8164 0.062 Uiso 1 1 calc R . .
C73 C 0.9703(4) 0.5365(3) 0.8032(3) 0.0450(12) Uani 1 1 d . . .
C74 C 1.0134(3) 0.7087(3) 0.8362(3) 0.0351(10) Uani 1 1 d . . .
C75 C 1.0522(3) 0.7849(3) 0.8320(3) 0.0359(11) Uani 1 1 d . . .
H75A H 1.0165 0.8081 0.7908 0.043 Uiso 1 1 calc R . .
C76 C 1.1452(4) 0.8263(3) 0.8901(3) 0.0442(12) Uani 1 1 d . . .
H76A H 1.1714 0.8780 0.8882 0.053 Uiso 1 1 calc R . .
C77 C 1.1992(4) 0.7920(4) 0.9504(4) 0.0556(15) Uani 1 1 d . . .
H77A H 1.2611 0.8207 0.9894 0.067 Uiso 1 1 calc R . .
C78 C 1.1616(4) 0.7155(4) 0.9529(4) 0.0597(16) Uani 1 1 d . . .
H78A H 1.1985 0.6916 0.9925 0.072 Uiso 1 1 calc R . .
C79 C 1.0698(4) 0.6742(3) 0.8972(3) 0.0469(13) Uani 1 1 d . . .
C80 C 1.0177(4) 0.5922(3) 0.8964(3) 0.0537(14) Uani 1 1 d . . .
H80A H 1.0577 0.5682 0.9388 0.064 Uiso 1 1 calc R . .
C81 C 0.6683(3) 0.6744(3) 0.4539(3) 0.0341(11) Uani 1 1 d . . .
C82 C 0.5698(3) 0.6201(3) 0.3853(3) 0.0292(10) Uani 1 1 d . . .
C83 C 0.4848(3) 0.6485(3) 0.3789(3) 0.0310(10) Uani 1 1 d . . .
C84 C 0.4813(4) 0.7201(3) 0.4266(3) 0.0402(12) Uani 1 1 d . . .
H84A H 0.5364 0.7596 0.4686 0.048 Uiso 1 1 calc R . .
C85 C 0.3976(4) 0.7337(4) 0.4126(4) 0.0538(15) Uani 1 1 d . . .
H85A H 0.3967 0.7815 0.4464 0.065 Uiso 1 1 calc R . .
C86 C 0.3142(4) 0.6773(4) 0.3487(5) 0.0618(17) Uani 1 1 d . . .
H86A H 0.2578 0.6874 0.3392 0.074 Uiso 1 1 calc R . .
C87 C 0.3160(4) 0.6059(3) 0.2994(4) 0.0505(14) Uani 1 1 d . . .
H87A H 0.2605 0.5676 0.2562 0.061 Uiso 1 1 calc R . .
C88 C 0.3996(3) 0.5913(3) 0.3142(3) 0.0368(11) Uani 1 1 d . . .
C89 C 0.5511(3) 0.5347(3) 0.4000(3) 0.0289(10) Uani 1 1 d . . .
C90 C 0.6064(3) 0.5121(3) 0.4718(3) 0.0315(10) Uani 1 1 d . . .
H90A H 0.6623 0.5492 0.5159 0.038 Uiso 1 1 calc R . .
C91 C 0.5777(3) 0.4337(3) 0.4771(3) 0.0366(11) Uani 1 1 d . . .
H91A H 0.6145 0.4179 0.5250 0.044 Uiso 1 1 calc R . .
C92 C 0.4950(3) 0.3788(3) 0.4118(3) 0.0357(11) Uani 1 1 d . . .
H92A H 0.4769 0.3259 0.4157 0.043 Uiso 1 1 calc R . .
C93 C 0.4387(3) 0.4012(3) 0.3410(3) 0.0370(11) Uani 1 1 d . . .
H93A H 0.3824 0.3642 0.2976 0.044 Uiso 1 1 calc R . .
C94 C 0.4668(3) 0.4793(3) 0.3353(3) 0.0323(10) Uani 1 1 d . . .
C95 C 0.5586(3) 0.6042(3) 0.2913(3) 0.0331(10) Uani 1 1 d . . .
C96 C 0.6207(4) 0.6433(3) 0.2665(3) 0.0402(11) Uani 1 1 d . . .
H96A H 0.6779 0.6800 0.3084 0.048 Uiso 1 1 calc R . .
C97 C 0.5955(4) 0.6265(3) 0.1770(3) 0.0486(13) Uani 1 1 d . . .
H97A H 0.6364 0.6524 0.1594 0.058 Uiso 1 1 calc R . .
C98 C 0.5113(4) 0.5721(3) 0.1151(3) 0.0539(15) Uani 1 1 d . . .
H98A H 0.4955 0.5615 0.0559 0.065 Uiso 1 1 calc R . .
C99 C 0.4500(4) 0.5332(3) 0.1400(3) 0.0455(13) Uani 1 1 d . . .
H99A H 0.3932 0.4960 0.0978 0.055 Uiso 1 1 calc R . .
C100 C 0.4731(3) 0.5496(3) 0.2281(3) 0.0359(11) Uani 1 1 d . . .
C101 C 0.4111(3) 0.5159(3) 0.2652(3) 0.0372(11) Uani 1 1 d . . .
H10A H 0.3516 0.4768 0.2201 0.045 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O7 2.039(3) . ?
Fe1 O6 2.131(3) . ?
Fe1 O10 2.181(4) . ?
Fe1 O2 2.184(3) . ?
Fe1 N1 2.196(3) . ?
Fe1 O9 2.320(4) . ?
Fe1 O5 2.604(4) . ?
Fe1 Na1 3.1807(19) . ?
Na1 O8 2.282(4) . ?
Na1 O9 2.285(4) . ?
Na1 O6 2.308(4) . ?
Na1 O3 2.348(4) . ?
Na1 N2 2.508(4) . ?
Na1 C37 3.057(5) . ?
Cl1 C1S 1.617(11) . ?
Cl2 C1S 1.603(10) . ?
Cl3 C2S 1.682(9) . ?
Cl4 C2S 1.742(9) . ?
O1S C5S 1.22(2) 2_675 ?
O1S C6S 1.29(2) 2_675 ?
O1S C5S 1.450(2) . ?
O1S C4S 1.451(2) . ?
O1 C2 1.319(5) . ?
O1 C1 1.452(6) . ?
O2 C2 1.202(5) . ?
O3 C37 1.191(5) . ?
O4 C37 1.324(6) . ?
O4 C38 1.447(6) . ?
O5 C39 1.230(5) . ?
O6 C39 1.266(5) . ?
O7 C60 1.264(5) . ?
O8 C60 1.229(5) . ?
O9 C81 1.249(5) . ?
O10 C81 1.249(6) . ?
N1 C7 1.325(5) . ?
N1 C3 1.331(6) . ?
N2 C32 1.325(6) . ?
N2 C36 1.330(6) . ?
C2 C3 1.494(6) . ?
C3 C4 1.359(7) . ?
C3S C4S 1.450(2) . ?
C4 C5 1.380(8) . ?
C4S C6S 1.87(3) 2_675 ?
C5 C6 1.379(7) . ?
C5S O1S 1.22(2) 2_675 ?
C5S C6S 1.449(2) . ?
C5S C5S 1.93(3) 2_675 ?
C6 C7 1.387(6) . ?
C6 C8 1.435(6) . ?
C6S O1S 1.29(2) 2_675 ?
C6S C4S 1.87(3) 2_675 ?
C8 C9 1.205(6) . ?
C9 C10 1.420(6) . ?
C10 C11 1.402(6) . ?
C10 C29 1.418(6) . ?
C11 C12 1.375(6) . ?
C12 C27 1.411(6) . ?
C12 C13 1.522(6) . ?
C13 C14 1.514(7) . ?
C13 C20 1.529(7) . ?
C14 C15 1.373(7) . ?
C14 C19 1.415(6) . ?
C15 C16 1.399(8) . ?
C16 C17 1.386(8) . ?
C17 C18 1.385(7) . ?
C18 C19 1.374(7) . ?
C19 C26 1.523(6) . ?
C20 C21 1.374(7) . ?
C20 C25 1.393(6) . ?
C21 C22 1.396(7) . ?
C22 C23 1.376(8) . ?
C23 C24 1.371(7) . ?
C24 C25 1.382(7) . ?
C25 C26 1.518(7) . ?
C26 C27 1.528(6) . ?
C27 C28 1.379(6) . ?
C28 C29 1.409(6) . ?
C29 C30 1.423(6) . ?
C30 C31 1.204(6) . ?
C31 C33 1.438(6) . ?
C32 C33 1.380(6) . ?
C33 C34 1.363(7) . ?
C34 C35 1.375(7) . ?
C35 C36 1.374(7) . ?
C36 C37 1.508(6) . ?
C39 C40 1.536(6) . ?
C40 C47 1.540(6) . ?
C40 C53 1.545(6) . ?
C40 C41 1.547(6) . ?
C41 C42 1.388(7) . ?
C41 C46 1.390(6) . ?
C42 C43 1.391(7) . ?
C43 C44 1.371(8) . ?
C44 C45 1.394(9) . ?
C45 C46 1.376(7) . ?
C46 C59 1.514(8) . ?
C47 C52 1.387(7) . ?
C47 C48 1.387(7) . ?
C48 C49 1.403(7) . ?
C49 C50 1.385(8) . ?
C50 C51 1.372(8) . ?
C51 C52 1.381(7) . ?
C52 C59 1.532(7) . ?
C53 C54 1.375(7) . ?
C53 C58 1.393(7) . ?
C54 C55 1.395(7) . ?
C55 C56 1.369(8) . ?
C56 C57 1.391(9) . ?
C57 C58 1.398(8) . ?
C58 C59 1.503(8) . ?
C60 C61 1.544(6) . ?
C61 C68 1.538(6) . ?
C61 C74 1.543(7) . ?
C61 C62 1.552(6) . ?
C62 C63 1.376(7) . ?
C62 C67 1.420(7) . ?
C63 C64 1.422(8) . ?
C64 C65 1.387(10) . ?
C65 C66 1.342(10) . ?
C66 C67 1.381(8) . ?
C67 C80 1.505(8) . ?
C68 C69 1.375(7) . ?
C68 C73 1.402(7) . ?
C69 C70 1.378(7) . ?
C70 C71 1.380(7) . ?
C71 C72 1.373(8) . ?
C72 C73 1.388(7) . ?
C73 C80 1.513(7) . ?
C74 C75 1.383(6) . ?
C74 C79 1.402(7) . ?
C75 C76 1.390(7) . ?
C76 C77 1.377(7) . ?
C77 C78 1.369(8) . ?
C78 C79 1.368(8) . ?
C79 C80 1.512(8) . ?
C81 C82 1.539(6) . ?
C82 C83 1.536(6) . ?
C82 C89 1.540(6) . ?
C82 C95 1.544(6) . ?
C83 C84 1.384(6) . ?
C83 C88 1.410(7) . ?
C84 C85 1.370(7) . ?
C85 C86 1.385(9) . ?
C86 C87 1.381(8) . ?
C87 C88 1.373(7) . ?
C88 C101 1.510(7) . ?
C89 C90 1.385(6) . ?
C89 C94 1.391(6) . ?
C90 C91 1.384(6) . ?
C91 C92 1.377(7) . ?
C92 C93 1.378(6) . ?
C93 C94 1.379(6) . ?
C94 C101 1.518(6) . ?
C95 C96 1.386(7) . ?
C95 C100 1.390(6) . ?
C96 C97 1.401(7) . ?
C97 C98 1.371(8) . ?
C98 C99 1.377(8) . ?
C99 C100 1.385(7) . ?
C100 C101 1.512(7) . ?
