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#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100458.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_4100458
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C86 H114 Ni S2'
_chemical_formula_weight         1270.60
_chemical_name_common            '(Ar*S)2Ni.2PhMe '
_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                 130.73(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.887(9)
_cell_length_b                   29.093(18)
_cell_length_c                   22.814(10)
_cell_measurement_temperature    91(2)
_cell_volume                     7488(7)
_diffrn_ambient_temperature      91(2)
_exptl_crystal_density_diffrn    1.127
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100458
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
Ni1 Ni -0.19948(6) -0.13644(2) 0.25847(4) 0.0189(2) Uani 1 1 d . . .
S1 S -0.28707(11) -0.13364(5) 0.30603(7) 0.0197(3) Uani 1 1 d . . .
S2 S -0.11366(11) -0.13175(4) 0.21001(7) 0.0189(3) Uani 1 1 d . . .
C1 C -0.4408(4) -0.13861(16) 0.2291(3) 0.0174(11) Uani 1 1 d . . .
C2 C -0.4885(4) -0.14549(15) 0.1513(3) 0.0151(11) Uani 1 1 d . . .
C3 C -0.6105(4) -0.15334(16) 0.0944(3) 0.0175(11) Uani 1 1 d . . .
H3A H -0.6435 -0.1587 0.0427 0.034(16) Uiso 1 1 d R . .
C4 C -0.6846(4) -0.15352(16) 0.1114(3) 0.0163(11) Uani 1 1 d . . .
H4A H -0.7663 -0.1606 0.0721 0.020(14) Uiso 1 1 d R . .
C5 C -0.6393(4) -0.14334(16) 0.1862(3) 0.0179(11) Uani 1 1 d . . .
H5A H -0.6910 -0.1418 0.1970 0.019(14) Uiso 1 1 d R . .
C6 C -0.5184(4) -0.13546(16) 0.2449(3) 0.0167(11) Uani 1 1 d . . .
C7 C -0.4200(4) -0.14091(16) 0.1240(3) 0.0159(11) Uani 1 1 d . . .
C8 C -0.4027(4) -0.18028(17) 0.0957(3) 0.0171(11) Uani 1 1 d . . .
C9 C -0.3807(4) -0.17463(17) 0.0447(3) 0.0176(11) Uani 1 1 d . . .
H9A H -0.3705 -0.2012 0.0253 0.037(17) Uiso 1 1 d R . .
C10 C -0.3734(4) -0.13126(17) 0.0215(3) 0.0178(11) Uani 1 1 d . . .
C11 C -0.3822(4) -0.09241(17) 0.0547(3) 0.0187(11) Uani 1 1 d . . .
H11A H -0.3719 -0.0627 0.0425 0.006(11) Uiso 1 1 d R . .
C12 C -0.4057(4) -0.09592(17) 0.1056(3) 0.0169(11) Uani 1 1 d . . .
C13 C -0.4089(4) -0.22870(16) 0.1198(3) 0.0195(12) Uani 1 1 d . . .
H13A H -0.4083 -0.2253 0.1637 0.001(11) Uiso 1 1 d R . .
C14 C -0.2997(5) -0.25746(18) 0.1491(3) 0.0252(13) Uani 1 1 d . . .
H14A H -0.3019 -0.2870 0.1687 0.025(14) Uiso 1 1 d R . .
H14B H -0.2274 -0.2408 0.1907 0.042(18) Uiso 1 1 d R . .
H14C H -0.3004 -0.2628 0.1064 0.027(15) Uiso 1 1 d R . .
C15 C -0.5221(5) -0.25427(17) 0.0549(3) 0.0244(13) Uani 1 1 d . . .
H15A H -0.5909 -0.2381 0.0419 0.06(2) Uiso 1 1 d R . .
H15B H -0.5192 -0.2856 0.0719 0.023(14) Uiso 1 1 d R . .
H15C H -0.5289 -0.2555 0.0092 0.025(15) Uiso 1 1 d R . .
C16 C -0.3582(5) -0.12618(18) -0.0385(3) 0.0219(12) Uani 1 1 d . . .
H16A H -0.3345 -0.1569 -0.0444 0.028(15) Uiso 1 1 d R . .
C17 C -0.2603(5) -0.09160(19) -0.0133(3) 0.0270(13) Uani 1 1 d . . .
H17A H -0.2486 -0.0918 -0.0508 0.037(17) Uiso 1 1 d R . .
H17B H -0.1862 -0.1003 0.0378 0.020(14) Uiso 1 1 d R . .
H17C H -0.2839 -0.0607 -0.0106 0.033(16) Uiso 1 1 d R . .
C18 C -0.4756(5) -0.1127(2) -0.1174(3) 0.0314(14) Uani 1 1 d . . .
H18A H -0.5353 -0.1363 -0.1347 0.07(2) Uiso 1 1 d R . .
H18B H -0.4642 -0.1100 -0.1551 0.06(2) Uiso 1 1 d R . .
H18C H -0.5023 -0.0831 -0.1131 0.035(17) Uiso 1 1 d R . .
C19 C -0.4202(4) -0.05278(16) 0.1367(3) 0.0199(12) Uani 1 1 d . . .
H19A H -0.4028 -0.0614 0.1856 0.004(11) Uiso 1 1 d R . .
C20 C -0.3334(5) -0.01424(18) 0.1563(3) 0.0276(13) Uani 1 1 d . . .
H20A H -0.2525 -0.0265 0.1896 0.037(17) Uiso 1 1 d R . .
H20B H -0.3377 0.0106 0.1833 0.041(17) Uiso 1 1 d R . .
H20C H -0.3545 -0.0023 0.1085 0.09(3) Uiso 1 1 d R . .
C21 C -0.5470(5) -0.03466(18) 0.0807(3) 0.0273(13) Uani 1 1 d . . .
H21A H -0.6015 -0.0584 0.0717 0.035(17) Uiso 1 1 d R . .
H21B H -0.5675 -0.0266 0.0315 0.032(16) Uiso 1 1 d R . .
H21C H -0.5536 -0.0073 0.1027 0.037(17) Uiso 1 1 d R . .
C22 C -0.4759(4) -0.12180(16) 0.3237(3) 0.0144(11) Uani 1 1 d . . .
C23 C -0.4664(4) -0.07422(17) 0.3414(3) 0.0184(11) Uani 1 1 d . . .
C24 C -0.4429(5) -0.06144(16) 0.4099(3) 0.0196(12) Uani 1 1 d . . .
H24A H -0.4367 -0.0297 0.4218 0.030(15) Uiso 1 1 d R . .
C25 C -0.4280(4) -0.09385(17) 0.4612(3) 0.0196(11) Uani 1 1 d . . .
C26 C -0.4332(4) -0.14062(17) 0.4440(3) 0.0190(11) Uani 1 1 d . . .
H26A H -0.4203 -0.1631 0.4791 0.018(13) Uiso 1 1 d R . .
C27 C -0.4571(4) -0.15511(16) 0.3762(3) 0.0161(11) Uani 1 1 d . . .
C28 C -0.4784(5) -0.03725(17) 0.2885(3) 0.0235(12) Uani 1 1 d . . .
H28A H -0.4884 -0.0535 0.2460 0.009(12) Uiso 1 1 d R . .
C29 C -0.3669(5) -0.00755(19) 0.3312(3) 0.0294(14) Uani 1 1 d . . .
H29A H -0.3778 0.0154 0.2955 0.044(18) Uiso 1 1 d R . .
H29B H -0.2987 -0.0271 0.3506 0.025(15) Uiso 1 1 d R . .
H29C H -0.3527 0.0080 0.3746 0.022(14) Uiso 1 1 d R . .
C30 C -0.5881(5) -0.00749(18) 0.2510(3) 0.0298(14) Uani 1 1 d . . .
H30A H -0.6590 -0.0270 0.2209 0.039(17) Uiso 1 1 d R . .
H30B H -0.5940 0.0150 0.2167 0.026(15) Uiso 1 1 d R . .
H30C H -0.5818 0.0086 0.2913 0.023(14) Uiso 1 1 d R . .
C31 C -0.4053(5) -0.07672(18) 0.5330(3) 0.0233(12) Uani 1 1 d . . .
H31A H -0.3526 -0.0492 0.5520 0.027(15) Uiso 1 1 d R . .
C32 C -0.5193(5) -0.0605(2) 0.5154(3) 0.0323(14) Uani 1 1 d . . .
H32A H -0.5610 -0.0384 0.4726 0.05(2) Uiso 1 1 d R . .
H32B H -0.4988 -0.0458 0.5614 0.07(2) Uiso 1 1 d R . .
H32C H -0.5708 -0.0870 0.5009 0.049(19) Uiso 1 1 d R . .
C33 C -0.3396(6) -0.1118(2) 0.6015(3) 0.0361(15) Uani 1 1 d . . .
H33A H -0.2661 -0.1218 0.6138 0.06(2) Uiso 1 1 d R . .
H33B H -0.3908 -0.1385 0.5865 0.025(15) Uiso 1 1 d R . .
H33C H -0.3210 -0.0971 0.6470 0.050(19) Uiso 1 1 d R . .
C34 C -0.4544(4) -0.20623(16) 0.3624(3) 0.0179(11) Uani 1 1 d . . .
H34A H -0.4768 -0.2092 0.3106 0.018(13) Uiso 1 1 d R . .
C35 C -0.3301(5) -0.22548(18) 0.4217(3) 0.0297(14) Uani 1 1 d . . .
H35A H -0.2757 -0.2083 0.4195 0.07(2) Uiso 1 1 d R . .
H35B H -0.3298 -0.2580 0.4104 0.06(2) Uiso 1 1 d R . .
H35C H -0.3044 -0.2226 0.4735 0.030(16) Uiso 1 1 d R . .
C36 C -0.5433(5) -0.23446(18) 0.3598(3) 0.0273(13) Uani 1 1 d . . .
H36A H -0.5407 -0.2666 0.3480 0.047(18) Uiso 1 1 d R . .
H36B H -0.6232 -0.2222 0.3197 0.050(19) Uiso 1 1 d R . .
H36C H -0.5232 -0.2328 0.4101 0.037(17) Uiso 1 1 d R . .
C37 C 0.0397(4) -0.13975(16) 0.2864(3) 0.0158(11) Uani 1 1 d . . .
C38 C 0.1166(4) -0.13569(15) 0.2698(3) 0.0158(11) Uani 1 1 d . . .
C39 C 0.2368(4) -0.14540(15) 0.3272(3) 0.0161(11) Uani 1 1 d . . .
H39A H 0.2884 -0.1427 0.3165 0.049(19) Uiso 1 1 d R . .
C40 C 0.2819(4) -0.15917(17) 0.4013(3) 0.0207(12) Uani 1 1 d . . .
H40A H 0.3628 -0.1678 0.4393 0.023(14) Uiso 1 1 d R . .
C41 C 0.2084(4) -0.16022(16) 0.4188(3) 0.0177(11) Uani 1 1 d . . .
H41A H 0.2407 -0.1682 0.4696 0.021(14) Uiso 1 1 d R . .
C42 C 0.0874(4) -0.14966(16) 0.3629(3) 0.0149(11) Uani 1 1 d . . .
C43 C 0.0772(4) -0.11848(16) 0.1932(3) 0.0165(11) Uani 1 1 d . . .
C44 C 0.0757(4) -0.07033(16) 0.1826(3) 0.0164(11) Uani 1 1 d . . .
C45 C 0.0588(4) -0.05498(17) 0.1174(3) 0.0196(12) Uani 1 1 d . . .
H45A H 0.0577 -0.0228 0.1099 0.012(12) Uiso 1 1 d R . .
C46 C 0.0435(4) -0.08463(17) 0.0630(3) 0.0170(11) Uani 1 1 d . . .
C47 C 0.0398(4) -0.13206(17) 0.0733(3) 0.0173(11) Uani 1 1 d . . .
H47A H 0.0251 -0.1530 0.0359 0.014(13) Uiso 1 1 d R . .
C48 C 0.0574(4) -0.14904(16) 0.1382(3) 0.0178(11) Uani 1 1 d . . .
C49 C 0.0864(5) -0.03562(17) 0.2374(3) 0.0224(12) Uani 1 1 d . . .
H49A H 0.0963 -0.0536 0.2787 0.002(11) Uiso 1 1 d R . .
C50 C -0.0259(5) -0.0071(2) 0.1960(3) 0.0329(15) Uani 1 1 d . . .
H50A H -0.0942 -0.0276 0.1716 0.040(18) Uiso 1 1 d R . .
H50B H -0.0367 0.0120 0.1564 0.041(17) Uiso 1 1 d R . .
H50C H -0.0191 0.0128 0.2335 0.06(2) Uiso 1 1 d R . .
C51 C 0.1951(5) -0.0048(2) 0.2774(3) 0.0369(16) Uani 1 1 d . . .
H51A H 0.2665 -0.0240 0.3056 0.05(2) Uiso 1 1 d R . .
H51B H 0.2007 0.0156 0.3138 0.06(2) Uiso 1 1 d R . .
H51C H 0.1881 0.0135 0.2386 0.08(3) Uiso 1 1 d R . .
C52 C 0.0312(5) -0.06463(17) -0.0044(3) 0.0213(12) Uani 1 1 d . . .
H52A H -0.0286 -0.0393 -0.0276 0.030(15) Uiso 1 1 d R . .
C53 C 0.1485(5) -0.04293(19) 0.0256(3) 0.0269(13) Uani 1 1 d . . .
H53A H 0.1772 -0.0217 0.0680 0.05(2) Uiso 1 1 d R . .
H53B H 0.1358 -0.0261 -0.0165 0.044(18) Uiso 1 1 d R . .
H53C H 0.2075 -0.0672 0.0443 0.035(16) Uiso 1 1 d R . .
C54 C -0.0131(5) -0.09894(19) -0.0695(3) 0.0285(13) Uani 1 1 d . . .
H54A H -0.0293 -0.0826 -0.1131 0.017(13) Uiso 1 1 d R . .
H54B H -0.0860 -0.1136 -0.0865 0.037(17) Uiso 1 1 d R . .
H54C H 0.0476 -0.1224 -0.0504 0.043(18) Uiso 1 1 d R . .
C55 C 0.0462(4) -0.20073(16) 0.1451(3) 0.0174(11) Uani 1 1 d . . .
H55A H 0.0682 -0.2061 0.1964 0.038(17) Uiso 1 1 d R . .
C56 C -0.0817(5) -0.21701(18) 0.0826(3) 0.0273(13) Uani 1 1 d . . .
H56A H -0.1339 -0.1996 0.0866 0.041(18) Uiso 1 1 d R . .
H56B H -0.0870 -0.2498 0.0897 0.035(16) Uiso 1 1 d R . .
H56C H -0.1061 -0.2120 0.0314 0.038(17) Uiso 1 1 d R . .
C57 C 0.1306(5) -0.22966(18) 0.1428(3) 0.0255(13) Uani 1 1 d . . .
H57A H 0.2125 -0.2197 0.1843 0.041(17) Uiso 1 1 d R . .
H57B H 0.1103 -0.2255 0.0927 0.042(18) Uiso 1 1 d R . .
H57C H 0.1227 -0.2622 0.1500 0.036(16) Uiso 1 1 d R . .
C58 C 0.0191(4) -0.14643(16) 0.3908(3) 0.0163(11) Uani 1 1 d . . .
C59 C -0.0052(4) -0.18678(16) 0.4141(3) 0.0169(11) Uani 1 1 d . . .
C60 C -0.0258(4) -0.18242(17) 0.4662(3) 0.0170(11) Uani 1 1 d . . .
H60A H -0.0409 -0.2094 0.4822 0.006(11) Uiso 1 1 d R . .
C61 C -0.0248(4) -0.13965(16) 0.4953(3) 0.0174(11) Uani 1 1 d . . .
C62 C -0.0094(4) -0.10041(17) 0.4670(3) 0.0175(11) Uani 1 1 d . . .
H62A H -0.0134 -0.0711 0.4835 0.023(14) Uiso 1 1 d R . .
C63 C 0.0115(4) -0.10236(16) 0.4154(3) 0.0166(11) Uani 1 1 d . . .
C64 C -0.0071(4) -0.23417(16) 0.3844(3) 0.0198(12) Uani 1 1 d . . .
H64A H -0.0128 -0.2294 0.3386 0.035(16) Uiso 1 1 d R . .
C65 C -0.1151(5) -0.26197(18) 0.3573(3) 0.0272(13) Uani 1 1 d . . .
H65A H -0.1873 -0.2443 0.3187 0.043(18) Uiso 1 1 d R . .
H65B H -0.1100 -0.2686 0.4016 0.036(17) Uiso 1 1 d R . .
H65C H -0.1175 -0.2909 0.3344 0.026(15) Uiso 1 1 d R . .
C66 C 0.1066(5) -0.26203(18) 0.4449(3) 0.0246(13) Uani 1 1 d . . .
H66A H 0.1010 -0.2920 0.4232 0.06(2) Uiso 1 1 d R . .
H66B H 0.1158 -0.2665 0.4911 0.027(15) Uiso 1 1 d R . .
H66C H 0.1753 -0.2453 0.4588 0.038(17) Uiso 1 1 d R . .
C67 C -0.0361(5) -0.13627(18) 0.5574(3) 0.0239(12) Uani 1 1 d . . .
H67A H -0.0581 -0.1674 0.5630 0.027(15) Uiso 1 1 d R . .
C68 C 0.0827(5) -0.1227(2) 0.6365(3) 0.0283(13) Uani 1 1 d . . .
H68A H 0.1437 -0.1452 0.6518 0.06(2) Uiso 1 1 d R . .
H68B H 0.0736 -0.1219 0.6753 0.037(17) Uiso 1 1 d R . .
H68C H 0.1065 -0.0922 0.6326 0.024(14) Uiso 1 1 d R . .
C69 C -0.1337(5) -0.10281(19) 0.5339(3) 0.0285(13) Uani 1 1 d . . .
H69A H -0.2079 -0.1112 0.4827 0.034(16) Uiso 1 1 d R . .
H69B H -0.1111 -0.0715 0.5322 0.046(19) Uiso 1 1 d R . .
H69C H -0.1447 -0.1042 0.5718 0.031(16) Uiso 1 1 d R . .
C70 C 0.0346(4) -0.05803(16) 0.3906(3) 0.0190(12) Uani 1 1 d . . .
H70A H 0.0212 -0.0651 0.3425 0.019(13) Uiso 1 1 d R . .
C71 C 0.1619(5) -0.04183(19) 0.4512(3) 0.0334(15) Uani 1 1 d . . .
H71A H 0.2157 -0.0660 0.4604 0.05(2) Uiso 1 1 d R . .
H71B H 0.1783 -0.0350 0.4995 0.06(2) Uiso 1 1 d R . .
H71C H 0.1738 -0.0140 0.4327 0.032(16) Uiso 1 1 d R . .
C72 C -0.0525(5) -0.01920(17) 0.3707(3) 0.0276(13) Uani 1 1 d . . .
H72A H -0.0414 0.0071 0.3491 0.041(17) Uiso 1 1 d R . .
H72B H -0.0372 -0.0097 0.4177 0.028(15) Uiso 1 1 d R . .
H72C H -0.1341 -0.0304 0.3326 0.036(16) Uiso 1 1 d R . .
C73 C 0.5465(5) -0.15525(19) 0.7270(3) 0.0264(13) Uani 1 1 d . . .
C74 C 0.5232(5) -0.20195(19) 0.7291(3) 0.0300(14) Uani 1 1 d . . .
H74A H 0.5867 -0.2223 0.7647 0.043(18) Uiso 1 1 d R . .
C75 C 0.4067(5) -0.2183(2) 0.6791(3) 0.0326(14) Uani 1 1 d . . .
H75A H 0.3909 -0.2499 0.6794 0.034(16) Uiso 1 1 d R . .
C76 C 0.3152(5) -0.1882(2) 0.6293(3) 0.0313(14) Uani 1 1 d . . .
H76A H 0.2359 -0.1992 0.5958 0.08(3) Uiso 1 1 d R . .
C77 C 0.3364(5) -0.1417(2) 0.6270(3) 0.0357(15) Uani 1 1 d . . .
H77A H 0.2723 -0.1213 0.5922 0.08(3) Uiso 1 1 d R . .
C78 C 0.4511(5) -0.12578(19) 0.6754(3) 0.0293(14) Uani 1 1 d . . .
H78A H 0.4658 -0.0942 0.6739 0.06(2) Uiso 1 1 d R . .
C79 C 0.6717(5) -0.1374(2) 0.7809(3) 0.0369(15) Uani 1 1 d . . .
H79A H 0.6707 -0.1038 0.7825 0.09(3) Uiso 1 1 d R . .
H79B H 0.7125 -0.1472 0.7624 0.07(2) Uiso 1 1 d R . .
H79C H 0.7135 -0.1498 0.8329 0.09(3) Uiso 1 1 d R . .
C80 C 0.1789(5) -0.36142(19) 0.3485(3) 0.0288(13) Uani 1 1 d . . .
C81 C 0.2315(5) -0.31924(19) 0.3562(3) 0.0298(14) Uani 1 1 d . . .
H81A H 0.3155 -0.3167 0.3908 0.031(16) Uiso 1 1 d R . .
C82 C 0.1618(5) -0.28119(19) 0.3135(3) 0.0307(14) Uani 1 1 d . . .
H82A H 0.1983 -0.2528 0.3193 0.026(15) Uiso 1 1 d R . .
C83 C 0.0397(5) -0.28438(19) 0.2627(3) 0.0284(13) Uani 1 1 d . . .
H83A H -0.0076 -0.2583 0.2334 0.06(2) Uiso 1 1 d R . .
C84 C -0.0135(5) -0.32576(19) 0.2547(3) 0.0299(13) Uani 1 1 d . . .
H84A H -0.0975 -0.3281 0.2204 0.049(19) Uiso 1 1 d R . .
C85 C 0.0573(5) -0.36398(19) 0.2977(3) 0.0293(13) Uani 1 1 d . . .
H85A H 0.0204 -0.3924 0.2916 0.05(2) Uiso 1 1 d R . .
C86 C 0.2536(6) -0.4034(2) 0.3930(4) 0.0417(17) Uani 1 1 d . . .
H86A H 0.2287 -0.4170 0.4197 0.08(3) Uiso 1 1 d R . .
H86B H 0.2435 -0.4259 0.3571 0.10(3) Uiso 1 1 d R . .
H86C H 0.3372 -0.3944 0.4311 0.07(2) Uiso 1 1 d 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
Ni1 S2 2.1717(18) . ?
Ni1 S1 2.1750(18) . ?
Ni1 C58 2.640(5) . ?
Ni1 C7 2.657(5) . ?
S1 C1 1.760(5) . ?
S2 C37 1.764(5) . ?
C1 C6 1.420(7) . ?
C1 C2 1.432(7) . ?
C2 C3 1.400(7) . ?
C2 C7 1.508(7) . ?
C3 C4 1.387(7) . ?
C3 H3A 0.9499 . ?
C4 C5 1.398(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(7) . ?
C5 H5A 0.9500 . ?
C6 C22 1.519(6) . ?
C7 C8 1.418(7) . ?
C7 C12 1.432(7) . ?
C8 C9 1.409(7) . ?
C8 C13 1.537(7) . ?
C9 C10 1.400(7) . ?
C9 H9A 0.9502 . ?
C10 C11 1.414(7) . ?
C10 C16 1.534(7) . ?
C11 C12 1.418(7) . ?
C11 H11A 0.9501 . ?
C12 C19 1.525(7) . ?
C13 C15 1.527(7) . ?
C13 C14 1.540(7) . ?
C13 H13A 1.0001 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9801 . ?
C14 H14C 0.9799 . ?
C15 H15A 0.9799 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9802 . ?
C16 C18 1.531(7) . ?
C16 C17 1.539(7) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9801 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9801 . ?
C18 H18B 0.9801 . ?
C18 H18C 0.9800 . ?
C19 C21 1.526(7) . ?
C19 C20 1.540(7) . ?
C19 H19A 1.0002 . ?
C20 H20A 0.9801 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9801 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.419(7) . ?
C22 C23 1.423(7) . ?
C23 C24 1.410(7) . ?
C23 C28 1.537(7) . ?
C24 C25 1.404(7) . ?
C24 H24A 0.9502 . ?
C25 C26 1.404(7) . ?
C25 C31 1.523(7) . ?
C26 C27 1.407(7) . ?
C26 H26A 0.9499 . ?
C27 C34 1.526(7) . ?
C28 C30 1.525(7) . ?
C28 C29 1.530(7) . ?
C28 H28A 0.9999 . ?
C29 H29A 0.9798 . ?
C29 H29B 0.9801 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9801 . ?
C30 H30C 0.9801 . ?
C31 C32 1.541(8) . ?
C31 C33 1.563(7) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9799 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9801 . ?
C33 H33C 0.9801 . ?
C34 C35 1.517(7) . ?
C34 C36 1.526(7) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9801 . ?
C35 H35C 0.9799 . ?
C36 H36A 0.9802 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9802 . ?
C37 C42 1.420(7) . ?
C37 C38 1.426(7) . ?
C38 C39 1.392(7) . ?
C38 C43 1.522(7) . ?
C39 C40 1.409(7) . ?
C39 H39A 0.9498 . ?
C40 C41 1.389(7) . ?
C40 H40A 0.9501 . ?
C41 C42 1.403(7) . ?
C41 H41A 0.9500 . ?
C42 C58 1.515(7) . ?
C43 C48 1.403(7) . ?
C43 C44 1.419(7) . ?
C44 C45 1.410(7) . ?
C44 C49 1.533(7) . ?
C45 C46 1.402(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.407(7) . ?
C46 C52 1.539(7) . ?
C47 C48 1.413(7) . ?
C47 H47A 0.9499 . ?
C48 C55 1.533(6) . ?
C49 C50 1.522(7) . ?
C49 C51 1.525(7) . ?
C49 H49A 1.0001 . ?
C50 H50A 0.9801 . ?
C50 H50B 0.9801 . ?
C50 H50C 0.9798 . ?
C51 H51A 0.9799 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9801 . ?
C52 C53 1.536(7) . ?
C52 C54 1.536(7) . ?
C52 H52A 1.0001 . ?
C53 H53A 0.9801 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9799 . ?
C54 H54B 0.9801 . ?
C54 H54C 0.9801 . ?
C55 C56 1.530(7) . ?
C55 C57 1.542(7) . ?
C55 H55A 1.0000 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9801 . ?
C56 H56C 0.9801 . ?
C57 H57A 0.9801 . ?
C57 H57B 0.9801 . ?
C57 H57C 0.9801 . ?
C58 C59 1.429(7) . ?
C58 C63 1.433(7) . ?
C59 C60 1.415(7) . ?
C59 C64 1.528(7) . ?
C60 C61 1.405(7) . ?
C60 H60A 0.9502 . ?
C61 C62 1.402(7) . ?
C61 C67 1.533(7) . ?
C62 C63 1.400(7) . ?
C62 H62A 0.9502 . ?
C63 C70 1.536(7) . ?
C64 C65 1.525(7) . ?
C64 C66 1.543(7) . ?
C64 H64A 0.9999 . ?
C65 H65A 0.9799 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9802 . ?
C66 H66B 0.9799 . ?
C66 H66C 0.9798 . ?
C67 C69 1.527(7) . ?
C67 C68 1.542(7) . ?
C67 H67A 1.0000 . ?
C68 H68A 0.9801 . ?
C68 H68B 0.9799 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9801 . ?
C69 H69B 0.9801 . ?
C69 H69C 0.9800 . ?
C70 C71 1.518(7) . ?
C70 C72 1.548(7) . ?
C70 H70A 1.0002 . ?
C71 H71A 0.9801 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9798 . ?
C72 H72A 0.9801 . ?
C72 H72B 0.9798 . ?
C72 H72C 0.9800 . ?
C73 C78 1.398(8) . ?
C73 C74 1.411(8) . ?
C73 C79 1.505(8) . ?
C74 C75 1.397(8) . ?
C74 H74A 0.9501 . ?
C75 C76 1.377(8) . ?
C75 H75A 0.9500 . ?
C76 C77 1.399(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.374(8) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C79 H79A 0.9799 . ?
C79 H79B 0.9799 . ?
C79 H79C 0.9801 . ?
C80 C85 1.375(8) . ?
C80 C81 1.404(8) . ?
C80 C86 1.510(7) . ?
C81 C82 1.390(8) . ?
C81 H81A 0.9501 . ?
C82 C83 1.380(8) . ?
C82 H82A 0.9499 . ?
C83 C84 1.387(8) . ?
C83 H83A 0.9500 . ?
C84 C85 1.400(8) . ?
C84 H84A 0.9500 . ?
C85 H85A 0.9499 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9799 . ?
C86 H86C 0.9801 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659922
