#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100457.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_4100457
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 Co S2'
_chemical_formula_weight         1086.55
_chemical_name_common            (Bert*S2)Co
_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                103.453(6)
_cell_angle_beta                 106.382(11)
_cell_angle_gamma                99.023(6)
_cell_formula_units_Z            2
_cell_length_a                   11.665(3)
_cell_length_b                   16.711(3)
_cell_length_c                   18.263(4)
_cell_measurement_temperature    91(2)
_cell_volume                     3226.0(12)
_diffrn_ambient_temperature      91(2)
_exptl_crystal_density_diffrn    1.119
_cod_database_code               4100457
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
Co1 Co 0.741072(19) 0.251487(13) 0.246789(12) 0.01681(8) Uani 1 1 d . . .
S1 S 0.79284(4) 0.35871(3) 0.20303(3) 0.01796(10) Uani 1 1 d . . .
C1 C 0.93131(14) 0.35298(10) 0.18335(9) 0.0143(3) Uani 1 1 d . . .
S2 S 0.69099(4) 0.14455(3) 0.29109(3) 0.01950(11) Uani 1 1 d . . .
C2 C 0.99245(14) 0.28915(10) 0.19735(9) 0.0151(3) Uani 1 1 d . . .
C3 C 1.10144(15) 0.28763(10) 0.17990(10) 0.0173(3) Uani 1 1 d . . .
H3A H 1.1430 0.2447 0.1897 0.021 Uiso 1 1 calc R . .
C4 C 1.14999(15) 0.34740(11) 0.14869(10) 0.0199(4) Uani 1 1 d . . .
H4A H 1.2242 0.3457 0.1372 0.024 Uiso 1 1 calc R . .
C5 C 1.08876(15) 0.40991(10) 0.13447(10) 0.0180(3) Uani 1 1 d . . .
H5A H 1.1211 0.4506 0.1123 0.022 Uiso 1 1 calc R . .
C6 C 0.98078(15) 0.41415(10) 0.15198(9) 0.0151(3) Uani 1 1 d . . .
C7 C 0.92553(14) 0.48649(10) 0.13677(9) 0.0146(3) Uani 1 1 d . . .
C8 C 0.83940(15) 0.47716(10) 0.06217(9) 0.0157(3) Uani 1 1 d . . .
C9 C 0.80761(15) 0.54932(10) 0.04459(9) 0.0177(3) Uani 1 1 d . . .
H9A H 0.7501 0.5433 -0.0061 0.021 Uiso 1 1 calc R . .
C10 C 0.85726(15) 0.62963(10) 0.09876(10) 0.0175(3) Uani 1 1 d . . .
C11 C 0.93651(15) 0.63625(10) 0.17426(10) 0.0178(3) Uani 1 1 d . . .
H11A H 0.9677 0.6902 0.2131 0.021 Uiso 1 1 calc R . .
C12 C 0.97131(15) 0.56614(10) 0.19437(9) 0.0165(3) Uani 1 1 d . . .
C13 C 0.95066(14) 0.21999(10) 0.22987(10) 0.0157(3) Uani 1 1 d . . .
C14 C 0.89435(15) 0.13747(10) 0.17690(10) 0.0180(3) Uani 1 1 d . . .
C15 C 0.89258(16) 0.06854(11) 0.20705(11) 0.0215(4) Uani 1 1 d . . .
H15A H 0.8550 0.0133 0.1713 0.026 Uiso 1 1 calc R . .
C16 C 0.94419(16) 0.07793(11) 0.28811(11) 0.0232(4) Uani 1 1 d . . .
C17 C 0.99189(15) 0.15923(11) 0.34020(10) 0.0207(4) Uani 1 1 d . . .
H17A H 1.0228 0.1663 0.3959 0.025 Uiso 1 1 calc R . .
C18 C 0.99596(14) 0.23125(10) 0.31334(10) 0.0166(3) Uani 1 1 d . . .
C19 C 1.05267(15) 0.31950(11) 0.37190(10) 0.0184(3) Uani 1 1 d . . .
H19A H 1.0181 0.3607 0.3456 0.022 Uiso 1 1 calc R . .
C20 C 1.01942(17) 0.32818(12) 0.44847(10) 0.0252(4) Uani 1 1 d . . .
H20A H 0.9298 0.3128 0.4347 0.038 Uiso 1 1 calc R . .
H20B H 1.0516 0.3869 0.4827 0.038 Uiso 1 1 calc R . .
H20C H 1.0557 0.2904 0.4769 0.038 Uiso 1 1 calc R . .
C21 C 1.19238(16) 0.34327(12) 0.39226(11) 0.0287(4) Uani 1 1 d . . .
H21A H 1.2125 0.3374 0.3430 0.043 Uiso 1 1 calc R . .
H21B H 1.2292 0.3056 0.4207 0.043 Uiso 1 1 calc R . .
H21C H 1.2250 0.4021 0.4262 0.043 Uiso 1 1 calc R . .
C22 C 0.9428(2) -0.00195(12) 0.31532(13) 0.0326(5) Uani 1 1 d . . .
H22A H 0.8596 -0.0408 0.2851 0.039 Uiso 1 1 calc R . .
C23 C 0.9597(3) 0.01219(16) 0.40100(15) 0.0508(6) Uani 1 1 d . . .
H23A H 0.8974 0.0403 0.4143 0.076 Uiso 1 1 calc R . .
H23B H 1.0419 0.0481 0.4329 0.076 Uiso 1 1 calc R . .
H23C H 0.9510 -0.0424 0.4127 0.076 Uiso 1 1 calc R . .
C24 C 1.03654(19) -0.04705(12) 0.28992(12) 0.0314(4) Uani 1 1 d . . .
H24A H 1.0348 -0.0989 0.3063 0.047 Uiso 1 1 calc R . .
H24B H 1.1191 -0.0095 0.3154 0.047 Uiso 1 1 calc R . .
H24C H 1.0155 -0.0615 0.2318 0.047 Uiso 1 1 calc R . .
C25 C 0.83925(16) 0.12334(11) 0.08734(10) 0.0222(4) Uani 1 1 d . . .
H25A H 0.8317 0.1793 0.0783 0.027 Uiso 1 1 calc R . .
C26 C 0.71008(17) 0.06397(12) 0.05348(11) 0.0288(4) Uani 1 1 d . . .
H26A H 0.6576 0.0873 0.0820 0.043 Uiso 1 1 calc R . .
H26B H 0.7156 0.0080 0.0602 0.043 Uiso 1 1 calc R . .
H26C H 0.6747 0.0587 -0.0034 0.043 Uiso 1 1 calc R . .
C27 C 0.92220(18) 0.08808(13) 0.04285(11) 0.0322(4) Uani 1 1 d . . .
H27A H 1.0042 0.1265 0.0647 0.048 Uiso 1 1 calc R . .
H27B H 0.8868 0.0829 -0.0140 0.048 Uiso 1 1 calc R . .
H27C H 0.9286 0.0322 0.0493 0.048 Uiso 1 1 calc R . .
C28 C 0.78210(16) 0.39049(10) 0.00115(10) 0.0195(4) Uani 1 1 d . . .
H28A H 0.8139 0.3477 0.0263 0.023 Uiso 1 1 calc R . .
C29 C 0.82001(17) 0.38429(11) -0.07320(10) 0.0243(4) Uani 1 1 d . . .
H29A H 0.9100 0.3983 -0.0575 0.036 Uiso 1 1 calc R . .
H29B H 0.7874 0.4241 -0.1004 0.036 Uiso 1 1 calc R . .
H29C H 0.7869 0.3265 -0.1093 0.036 Uiso 1 1 calc R . .
C30 C 0.64213(17) 0.36868(12) -0.02028(11) 0.0272(4) Uani 1 1 d . . .
H30A H 0.6208 0.3732 0.0285 0.041 Uiso 1 1 calc R . .
H30B H 0.6080 0.3107 -0.0559 0.041 Uiso 1 1 calc R . .
H30C H 0.6078 0.4082 -0.0472 0.041 Uiso 1 1 calc R . .
C31 C 0.82920(16) 0.70832(11) 0.07639(10) 0.0213(4) Uani 1 1 d . . .
H31A H 0.7691 0.6893 0.0209 0.026 Uiso 1 1 calc R . .
C32 C 0.94553(17) 0.76495(11) 0.07582(11) 0.0261(4) Uani 1 1 d . . .
H32A H 0.9818 0.7319 0.0406 0.039 Uiso 1 1 calc R . .
H32B H 1.0050 0.7868 0.1301 0.039 Uiso 1 1 calc R . .
H32C H 0.9242 0.8124 0.0564 0.039 Uiso 1 1 calc R . .
C33 C 0.77039(18) 0.75837(12) 0.13050(12) 0.0284(4) Uani 1 1 d . . .
H33A H 0.6962 0.7212 0.1301 0.043 Uiso 1 1 calc R . .
H33B H 0.7483 0.8057 0.1111 0.043 Uiso 1 1 calc R . .
H33C H 0.8289 0.7803 0.1851 0.043 Uiso 1 1 calc R . .
C34 C 1.05710(16) 0.57694(11) 0.27796(10) 0.0205(4) Uani 1 1 d . . .
H34A H 1.0751 0.5207 0.2795 0.025 Uiso 1 1 calc R . .
C35 C 0.99375(18) 0.60222(13) 0.33977(10) 0.0291(4) Uani 1 1 d . . .
H35A H 0.9158 0.5606 0.3252 0.044 Uiso 1 1 calc R . .
H35B H 0.9776 0.6583 0.3411 0.044 Uiso 1 1 calc R . .
H35C H 1.0473 0.6040 0.3925 0.044 Uiso 1 1 calc R . .
C36 C 1.17943(17) 0.63973(13) 0.29824(11) 0.0293(4) Uani 1 1 d . . .
H36A H 1.2175 0.6218 0.2577 0.044 Uiso 1 1 calc R . .
H36B H 1.2342 0.6415 0.3506 0.044 Uiso 1 1 calc R . .
H36C H 1.1651 0.6962 0.2995 0.044 Uiso 1 1 calc R . .
C37 C 0.55081(14) 0.14790(10) 0.30874(9) 0.0151(3) Uani 1 1 d . . .
C38 C 0.50239(15) 0.08671(10) 0.34043(9) 0.0156(3) Uani 1 1 d . . .
C39 C 0.39076(15) 0.08736(11) 0.35362(10) 0.0189(3) Uani 1 1 d . . .
H39A H 0.3581 0.0460 0.3750 0.023 Uiso 1 1 calc R . .
C40 C 0.32613(15) 0.14734(11) 0.33615(10) 0.0207(4) Uani 1 1 d . . .
H40A H 0.2494 0.1467 0.3448 0.025 Uiso 1 1 calc R . .
C41 C 0.37477(15) 0.20804(10) 0.30607(10) 0.0187(3) Uani 1 1 d . . .
H41A H 0.3312 0.2496 0.2945 0.022 Uiso 1 1 calc R . .
C42 C 0.48676(15) 0.20958(10) 0.29228(9) 0.0154(3) Uani 1 1 d . . .
C43 C 0.52958(14) 0.28021(10) 0.26159(9) 0.0149(3) Uani 1 1 d . . .
C44 C 0.48370(14) 0.27120(10) 0.17871(9) 0.0143(3) Uani 1 1 d . . .
C45 C 0.48386(14) 0.34439(10) 0.15390(9) 0.0152(3) Uani 1 1 d . . .
H45A H 0.4522 0.3388 0.0985 0.018 Uiso 1 1 calc R . .
C46 C 0.52871(14) 0.42476(10) 0.20765(10) 0.0162(3) Uani 1 1 d . . .
C47 C 0.58413(14) 0.43234(10) 0.28801(10) 0.0167(3) Uani 1 1 d . . .
H47A H 0.6218 0.4872 0.3246 0.020 Uiso 1 1 calc R . .
C48 C 0.58580(14) 0.36190(10) 0.31613(9) 0.0159(3) Uani 1 1 d . . .
C49 C 0.56646(14) 0.02004(10) 0.36167(9) 0.0152(3) Uani 1 1 d . . .
C50 C 0.53979(15) -0.05891(11) 0.30526(10) 0.0180(3) Uani 1 1 d . . .
C51 C 0.58726(17) -0.12369(11) 0.32893(10) 0.0225(4) Uani 1 1 d . . .
H51A H 0.5690 -0.1773 0.2906 0.027 Uiso 1 1 calc R . .
C52 C 0.66064(17) -0.11226(11) 0.40700(10) 0.0230(4) Uani 1 1 d . . .
C53 C 0.68994(15) -0.03233(11) 0.46124(10) 0.0198(4) Uani 1 1 d . . .
H53A H 0.7423 -0.0230 0.5143 0.024 Uiso 1 1 calc R . .
C54 C 0.64494(15) 0.03471(10) 0.44030(10) 0.0169(3) Uani 1 1 d . . .
C55 C 0.68228(16) 0.12145(11) 0.50116(10) 0.0206(4) Uani 1 1 d . . .
H55A H 0.6304 0.1574 0.4776 0.025 Uiso 1 1 calc R . .
C56 C 0.65974(17) 0.11816(11) 0.57901(10) 0.0238(4) Uani 1 1 d . . .
H56A H 0.5735 0.0903 0.5674 0.036 Uiso 1 1 calc R . .
H56B H 0.6780 0.1759 0.6143 0.036 Uiso 1 1 calc R . .
H56C H 0.7132 0.0862 0.6053 0.036 Uiso 1 1 calc R . .
C57 C 0.81654(19) 0.16403(13) 0.51793(12) 0.0367(5) Uani 1 1 d . . .
H57A H 0.8298 0.1656 0.4676 0.055 Uiso 1 1 calc R . .
H57B H 0.8700 0.1318 0.5439 0.055 Uiso 1 1 calc R . .
H57C H 0.8360 0.2219 0.5531 0.055 Uiso 1 1 calc R . .
C58 C 0.7027(2) -0.18608(12) 0.43287(11) 0.0352(5) Uani 1 1 d . . .
H58A H 0.7624 -0.1628 0.4885 0.042 Uiso 1 1 calc R . .
C59 C 0.5934(2) -0.24891(13) 0.43463(13) 0.0452(6) Uani 1 1 d . . .
H59A H 0.5527 -0.2190 0.4688 0.068 Uiso 1 1 calc R . .
H59B H 0.6228 -0.2934 0.4559 0.068 Uiso 1 1 calc R . .
H59C H 0.5349 -0.2744 0.3804 0.068 Uiso 1 1 calc R . .
C60 C 0.7686(2) -0.23073(15) 0.38038(14) 0.0497(6) Uani 1 1 d . . .
H60A H 0.8380 -0.1895 0.3801 0.075 Uiso 1 1 calc R . .
H60B H 0.7111 -0.2564 0.3258 0.075 Uiso 1 1 calc R . .
H60C H 0.7990 -0.2750 0.4015 0.075 Uiso 1 1 calc R . .
C61 C 0.45836(16) -0.07544(11) 0.21927(10) 0.0221(4) Uani 1 1 d . . .
H61A H 0.4421 -0.0201 0.2126 0.026 Uiso 1 1 calc R . .
C62 C 0.5225(2) -0.10837(15) 0.16030(11) 0.0395(5) Uani 1 1 d . . .
H62A H 0.6016 -0.0685 0.1732 0.059 Uiso 1 1 calc R . .
H62B H 0.4706 -0.1139 0.1060 0.059 Uiso 1 1 calc R . .
H62C H 0.5367 -0.1638 0.1639 0.059 Uiso 1 1 calc R . .
C63 C 0.33453(19) -0.13552(14) 0.20135(12) 0.0391(5) Uani 1 1 d . . .
H63A H 0.2956 -0.1128 0.2401 0.059 Uiso 1 1 calc R . .
H63B H 0.3472 -0.1912 0.2051 0.059 Uiso 1 1 calc R . .
H63C H 0.2813 -0.1411 0.1474 0.059 Uiso 1 1 calc R . .
C64 C 0.43051(15) 0.18390(10) 0.11789(9) 0.0165(3) Uani 1 1 d . . .
H64A H 0.4651 0.1421 0.1432 0.020 Uiso 1 1 calc R . .
C65 C 0.46832(16) 0.17979(11) 0.04350(10) 0.0217(4) Uani 1 1 d . . .
H65A H 0.5582 0.1967 0.0594 0.033 Uiso 1 1 calc R . .
H65B H 0.4322 0.2183 0.0160 0.033 Uiso 1 1 calc R . .
H65C H 0.4387 0.1218 0.0076 0.033 Uiso 1 1 calc R . .
C66 C 0.29051(16) 0.15781(11) 0.09442(11) 0.0238(4) Uani 1 1 d . . .
H66A H 0.2676 0.1607 0.1425 0.036 Uiso 1 1 calc R . .
H66B H 0.2603 0.0997 0.0587 0.036 Uiso 1 1 calc R . .
H66C H 0.2538 0.1962 0.0670 0.036 Uiso 1 1 calc R . .
C67 C 0.52065(16) 0.50339(10) 0.17996(10) 0.0205(4) Uani 1 1 d . . .
H67A H 0.4757 0.4846 0.1212 0.025 Uiso 1 1 calc R . .
C68 C 0.64720(18) 0.55722(12) 0.19478(13) 0.0317(4) Uani 1 1 d . . .
H68A H 0.6928 0.5229 0.1681 0.048 Uiso 1 1 calc R . .
H68B H 0.6921 0.5780 0.2523 0.048 Uiso 1 1 calc R . .
H68C H 0.6384 0.6055 0.1735 0.048 Uiso 1 1 calc R . .
C69 C 0.44729(17) 0.55545(11) 0.22086(12) 0.0265(4) Uani 1 1 d . . .
H69A H 0.3661 0.5197 0.2108 0.040 Uiso 1 1 calc R . .
H69B H 0.4374 0.6035 0.1995 0.040 Uiso 1 1 calc R . .
H69C H 0.4914 0.5765 0.2784 0.040 Uiso 1 1 calc R . .
C70 C 0.64260(16) 0.37363(11) 0.40532(10) 0.0202(4) Uani 1 1 d . . .
H70A H 0.6547 0.3176 0.4124 0.024 Uiso 1 1 calc R . .
C71 C 0.76893(16) 0.43660(12) 0.43981(11) 0.0265(4) Uani 1 1 d . . .
H71A H 0.8224 0.4171 0.4102 0.040 Uiso 1 1 calc R . .
H71B H 0.8061 0.4404 0.4962 0.040 Uiso 1 1 calc R . .
H71C H 0.7590 0.4925 0.4351 0.040 Uiso 1 1 calc R . .
C72 C 0.55822(19) 0.40271(14) 0.45105(11) 0.0324(4) Uani 1 1 d . . .
H72A H 0.4781 0.3619 0.4286 0.049 Uiso 1 1 calc R . .
H72B H 0.5473 0.4585 0.4465 0.049 Uiso 1 1 calc R . .
H72C H 0.5951 0.4063 0.5074 0.049 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
Co1 S2 2.1912(6) . ?
Co1 S1 2.1939(6) . ?
S1 C1 1.7628(16) . ?
C1 C2 1.405(2) . ?
C1 C6 1.407(2) . ?
S2 C37 1.7603(16) . ?
C2 C3 1.398(2) . ?
C2 C13 1.494(2) . ?
C3 C4 1.383(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.501(2) . ?
C7 C12 1.404(2) . ?
C7 C8 1.403(2) . ?
C8 C9 1.396(2) . ?
C8 C28 1.520(2) . ?
C9 C10 1.389(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.395(2) . ?
C10 C31 1.521(2) . ?
C11 C12 1.392(2) . ?
C11 H11A 0.9500 . ?
C12 C34 1.523(2) . ?
C13 C14 1.416(2) . ?
C13 C18 1.421(2) . ?
C14 C15 1.387(2) . ?
C14 C25 1.524(2) . ?
C15 C16 1.392(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C22 1.528(2) . ?
C17 C18 1.400(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.522(2) . ?
C19 C21 1.529(2) . ?
C19 C20 1.535(2) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.477(3) . ?
C22 C24 1.537(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.531(3) . ?
C25 C26 1.535(2) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.529(2) . ?
C28 C30 1.529(2) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.525(3) . ?
C31 C32 1.532(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.525(3) . ?
C34 C35 1.532(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.404(2) . ?
C37 C38 1.406(2) . ?
C38 C39 1.391(2) . ?
C38 C49 1.500(2) . ?
C39 C40 1.387(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.381(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.396(2) . ?
C41 H41A 0.9500 . ?
C42 C43 1.496(2) . ?
C43 C48 1.416(2) . ?
C43 C44 1.419(2) . ?
C44 C45 1.399(2) . ?
C44 C64 1.523(2) . ?
C45 C46 1.385(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.393(2) . ?
C46 C67 1.520(2) . ?
C47 C48 1.390(2) . ?
C47 H47A 0.9500 . ?
C48 C70 1.527(2) . ?
C49 C50 1.399(2) . ?
C49 C54 1.409(2) . ?
C50 C51 1.391(2) . ?
C50 C61 1.523(2) . ?
C51 C52 1.391(2) . ?
C51 H51A 0.9500 . ?
C52 C53 1.390(2) . ?
C52 C58 1.522(2) . ?
C53 C54 1.395(2) . ?
C53 H53A 0.9500 . ?
C54 C55 1.518(2) . ?
C55 C57 1.527(3) . ?
C55 C56 1.529(2) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.526(3) . ?
C58 C59 1.532(3) . ?
C58 H58A 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.527(3) . ?
C61 C63 1.525(3) . ?
C61 H61A 1.0000 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C66 1.528(2) . ?
C64 C65 1.533(2) . ?
C64 H64A 1.0000 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.519(3) . ?
C67 C69 1.529(2) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C72 1.525(3) . ?
C70 C71 1.535(2) . ?
C70 H70A 1.0000 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659921
