#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/05/4100535.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_4100535
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0529337
_journal_year                    2005
_chemical_formula_sum            'C50 H70 N8 O12 S4'
_chemical_formula_weight         1103.38
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                108.138(3)
_cell_angle_beta                 98.883(3)
_cell_angle_gamma                106.553(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1218(16)
_cell_length_b                   17.502(3)
_cell_length_c                   18.760(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2917.5(8)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.256
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100535
loop_
_symmetry_equiv_pos_as_xyz
'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
S1A S 0.5175(2) 0.57577(15) 0.64893(13) 0.0531(7) Uani 1 1 d . . .
S2A S 0.6292(3) 0.33812(14) 0.54867(13) 0.0569(7) Uani 1 1 d . . .
S3A S 1.0001(3) 0.59430(15) 0.34326(14) 0.0615(7) Uani 1 1 d . . .
S4A S 0.4477(3) 0.58287(16) 0.23441(15) 0.0768(9) Uani 1 1 d . . .
O1A O 0.9506(7) 0.6972(5) 0.8655(4) 0.093(3) Uani 1 1 d . . .
O2A O 0.7506(6) 0.6266(4) 0.8903(3) 0.0657(19) Uani 1 1 d . . .
O3A O 0.2141(6) 0.2006(4) 0.3551(4) 0.069(2) Uani 1 1 d . . .
O4A O 0.5023(6) 0.0811(4) 0.4040(4) 0.078(2) Uani 1 1 d . . .
O5A O 0.6438(6) 0.1955(3) 0.3829(3) 0.0571(17) Uani 1 1 d . . .
O6A O 0.8804(8) 0.6911(4) 0.1521(4) 0.104(3) Uani 1 1 d . . .
O7A O 0.7901(8) 0.7629(4) 0.2380(4) 0.095(2) Uani 1 1 d . . .
O8A O 0.6388(6) 0.3687(4) 0.1304(3) 0.068(2) Uani 1 1 d . . .
O9A O 0.2687(7) 0.3891(5) 0.0171(4) 0.084(2) Uani 1 1 d . . .
O10A O 0.2239(6) 0.3951(4) 0.1342(3) 0.0574(18) Uani 1 1 d . . .
N1A N 0.8369(6) 0.5717(4) 0.4651(4) 0.0426(18) Uani 1 1 d . . .
H1AA H 0.8263 0.5265 0.4261 0.051 Uiso 1 1 calc R . .
N2A N 0.5922(6) 0.6044(4) 0.5066(3) 0.0420(18) Uani 1 1 d . . .
H2AA H 0.5122 0.5643 0.4978 0.050 Uiso 1 1 calc R . .
N3A N 0.7897(7) 0.6475(4) 0.7083(4) 0.0421(19) Uani 1 1 d . . .
N4A N 0.6365(7) 0.4228(4) 0.4589(4) 0.0449(19) Uani 1 1 d . . .
N5A N 0.4264(7) 0.1896(4) 0.3981(4) 0.051(2) Uani 1 1 d . . .
N6A N 0.8541(7) 0.6945(4) 0.3432(3) 0.0433(19) Uani 1 1 d . . .
N7A N 0.5583(6) 0.5350(4) 0.3361(3) 0.0368(17) Uani 1 1 d . . .
N8A N 0.4432(6) 0.4079(4) 0.1221(3) 0.046(2) Uani 1 1 d . . .
C1A C 0.8041(8) 0.7206(5) 0.5797(5) 0.045(2) Uani 1 1 d . . .
H1AB H 0.7620 0.7603 0.6070 0.054 Uiso 1 1 calc R . .
H1AC H 0.9045 0.7395 0.6065 0.054 Uiso 1 1 calc R . .
C2A C 0.7231(8) 0.6283(5) 0.5698(4) 0.038(2) Uani 1 1 d . . .
C3A C 0.8145(8) 0.5714(5) 0.5419(5) 0.044(2) Uani 1 1 d . . .
H3AB H 0.9073 0.5943 0.5804 0.053 Uiso 1 1 calc R . .
C4A C 0.8794(8) 0.6594(5) 0.4648(4) 0.038(2) Uani 1 1 d . . .
H4AB H 0.9750 0.6910 0.5010 0.045 Uiso 1 1 calc R . .
C5A C 0.7830(8) 0.7100(5) 0.4948(4) 0.036(2) Uani 1 1 d . . .
H5AA H 0.8105 0.7659 0.4893 0.044 Uiso 1 1 calc R . .
C6A C 0.6207(8) 0.6602(5) 0.4610(5) 0.047(2) Uani 1 1 d . . .
H6AB H 0.5749 0.7025 0.4786 0.056 Uiso 1 1 calc R . .
C7A C 0.6906(8) 0.6212(5) 0.6443(5) 0.036(2) Uani 1 1 d . . .
C8A C 0.5854(8) 0.5912(5) 0.7438(4) 0.039(2) Uani 1 1 d . . .
H8AA H 0.5306 0.5752 0.7757 0.047 Uiso 1 1 calc R . .
C9A C 0.7296(9) 0.6299(5) 0.7662(5) 0.041(2) Uani 1 1 d . . .
C10A C 0.8240(11) 0.6557(6) 0.8437(5) 0.059(3) Uani 1 1 d . . .
C11A C 0.8341(10) 0.6442(6) 0.9678(5) 0.073(3) Uani 1 1 d . . .
H11A H 0.9040 0.7021 0.9884 0.088 Uiso 1 1 calc R . .
H11B H 0.7711 0.6415 1.0017 0.088 Uiso 1 1 calc R . .
C12A C 0.9059(11) 0.5858(7) 0.9688(5) 0.095(4) Uani 1 1 d . . .
H12A H 0.9238 0.5833 1.0196 0.114 Uiso 1 1 calc R . .
H12B H 0.9950 0.6049 0.9564 0.114 Uiso 1 1 calc R . .
H12C H 0.8474 0.5298 0.9311 0.114 Uiso 1 1 calc R . .
C13A C 0.7389(8) 0.4786(5) 0.5301(4) 0.036(2) Uani 1 1 d . . .
C14A C 0.7451(8) 0.4423(4) 0.5860(5) 0.043(2) Uani 1 1 d . . .
H14A H 0.8038 0.4706 0.6366 0.052 Uiso 1 1 calc R . .
C15A C 0.5773(8) 0.3470(5) 0.4616(4) 0.041(2) Uani 1 1 d . . .
C16A C 0.4593(8) 0.2758(5) 0.3930(5) 0.047(2) Uani 1 1 d . . .
H16A H 0.4837 0.2740 0.3441 0.056 Uiso 1 1 calc R . .
C17A C 0.3120(9) 0.2858(5) 0.3909(5) 0.052(3) Uani 1 1 d . . .
H17A H 0.3052 0.3115 0.4440 0.062 Uiso 1 1 calc R . .
C18A C 0.2829(9) 0.3389(6) 0.3445(6) 0.084(3) Uani 1 1 d . . .
H18A H 0.1889 0.3411 0.3431 0.101 Uiso 1 1 calc R . .
H18B H 0.2889 0.3131 0.2924 0.101 Uiso 1 1 calc R . .
H18C H 0.3524 0.3961 0.3686 0.101 Uiso 1 1 calc R . .
C19A C 0.2703(10) 0.1448(6) 0.3808(6) 0.063(3) Uani 1 1 d . . .
C20A C 0.2204(11) 0.0600(7) 0.3119(6) 0.103(4) Uani 1 1 d . . .
H20A H 0.2779 0.0652 0.2763 0.124 Uiso 1 1 calc R . .
H20B H 0.1221 0.0455 0.2859 0.124 Uiso 1 1 calc R . .
H20C H 0.2297 0.0156 0.3299 0.124 Uiso 1 1 calc R . .
C21A C 0.2320(10) 0.1353(7) 0.4528(6) 0.105(4) Uani 1 1 d . . .
H21A H 0.1303 0.1082 0.4415 0.126 Uiso 1 1 calc R . .
H21B H 0.2626 0.1910 0.4935 0.126 Uiso 1 1 calc R . .
H21C H 0.2786 0.1006 0.4693 0.126 Uiso 1 1 calc R . .
C22A C 0.5246(10) 0.1490(6) 0.3951(5) 0.059(3) Uani 1 1 d . . .
C23A C 0.7759(10) 0.1717(6) 0.3890(6) 0.071(3) Uani 1 1 d . . .
C24A C 0.8773(9) 0.2429(6) 0.3728(6) 0.085(4) Uani 1 1 d . . .
H24A H 0.8825 0.2977 0.4077 0.102 Uiso 1 1 calc R . .
H24B H 0.8429 0.2371 0.3201 0.102 Uiso 1 1 calc R . .
H24C H 0.9707 0.2389 0.3804 0.102 Uiso 1 1 calc R . .
C25A C 0.8279(10) 0.1788(7) 0.4720(6) 0.094(4) Uani 1 1 d . . .
H25A H 0.8432 0.2356 0.5074 0.113 Uiso 1 1 calc R . .
H25B H 0.9160 0.1681 0.4782 0.113 Uiso 1 1 calc R . .
H25C H 0.7574 0.1374 0.4830 0.113 Uiso 1 1 calc R . .
C26A C 0.7449(11) 0.0854(6) 0.3279(6) 0.100(4) Uani 1 1 d . . .
H26A H 0.7003 0.0413 0.3457 0.119 Uiso 1 1 calc R . .
H26B H 0.8326 0.0802 0.3177 0.119 Uiso 1 1 calc R . .
H26C H 0.6819 0.0794 0.2810 0.119 Uiso 1 1 calc R . .
C27A C 0.8968(8) 0.6547(5) 0.3830(5) 0.044(2) Uani 1 1 d . . .
C28A C 0.9772(10) 0.6250(6) 0.2661(5) 0.069(3) Uani 1 1 d . . .
H28A H 1.0147 0.6092 0.2239 0.083 Uiso 1 1 calc R . .
C29A C 0.8979(9) 0.6750(6) 0.2746(5) 0.054(3) Uani 1 1 d . . .
C30A C 0.8581(11) 0.7124(7) 0.2173(6) 0.069(3) Uani 1 1 d . . .
C31A C 0.7114(14) 0.7942(7) 0.1834(8) 0.164(6) Uiso 1 1 d D . .
H31A H 0.6858 0.7553 0.1296 0.196 Uiso 1 1 calc R . .
H31B H 0.6261 0.8014 0.1973 0.196 Uiso 1 1 calc R . .
C32A C 0.8203(17) 0.8765(9) 0.1976(11) 0.254(10) Uiso 1 1 d D . .
H32A H 0.8510 0.9108 0.2523 0.305 Uiso 1 1 calc R . .
H32B H 0.7810 0.9060 0.1696 0.305 Uiso 1 1 calc R . .
H32C H 0.9005 0.8667 0.1801 0.305 Uiso 1 1 calc R . .
C33A C 0.5534(8) 0.6143(5) 0.3753(5) 0.043(2) Uani 1 1 d . . .
C34A C 0.4991(9) 0.6492(6) 0.3283(5) 0.061(3) Uani 1 1 d . . .
H34A H 0.4913 0.7032 0.3458 0.074 Uiso 1 1 calc R . .
C35A C 0.5037(8) 0.5076(5) 0.2608(5) 0.041(2) Uani 1 1 d . . .
C36A C 0.4937(8) 0.4231(5) 0.2034(5) 0.046(3) Uani 1 1 d . . .
H36A H 0.4327 0.3764 0.2151 0.055 Uiso 1 1 calc R . .
C37A C 0.6445(8) 0.4159(5) 0.2081(5) 0.046(2) Uani 1 1 d . . .
H37A H 0.7175 0.4734 0.2264 0.056 Uiso 1 1 calc R . .
C38A C 0.6797(10) 0.3689(6) 0.2608(5) 0.076(3) Uani 1 1 d . . .
H38A H 0.7723 0.3650 0.2605 0.091 Uiso 1 1 calc R . .
H38B H 0.6091 0.3122 0.2420 0.091 Uiso 1 1 calc R . .
H38C H 0.6798 0.4002 0.3129 0.091 Uiso 1 1 calc R . .
C39A C 0.5501(9) 0.3900(6) 0.0790(5) 0.054(3) Uani 1 1 d . . .
C40A C 0.6349(10) 0.4713(6) 0.0677(5) 0.081(3) Uani 1 1 d . . .
H40A H 0.7141 0.4628 0.0483 0.097 Uiso 1 1 calc R . .
H40B H 0.6699 0.5192 0.1166 0.097 Uiso 1 1 calc R . .
H40C H 0.5737 0.4828 0.0310 0.097 Uiso 1 1 calc R . .
C41A C 0.4888(10) 0.3123(6) 0.0038(5) 0.078(3) Uani 1 1 d . . .
H41A H 0.4377 0.2631 0.0138 0.093 Uiso 1 1 calc R . .
H41B H 0.5650 0.3019 -0.0177 0.093 Uiso 1 1 calc R . .
H41C H 0.4247 0.3226 -0.0324 0.093 Uiso 1 1 calc R . .
C42A C 0.3093(10) 0.3949(7) 0.0851(6) 0.066(3) Uani 1 1 d . . .
C43A C 0.0721(9) 0.3931(7) 0.1112(6) 0.067(3) Uani 1 1 d . . .
C44A C 0.0334(9) 0.4024(7) 0.1878(6) 0.085(4) Uani 1 1 d . . .
H44A H 0.0351 0.3537 0.2007 0.102 Uiso 1 1 calc R . .
H44B H -0.0607 0.4053 0.1829 0.102 Uiso 1 1 calc R . .
H44C H 0.1013 0.4540 0.2282 0.102 Uiso 1 1 calc R . .
C45A C 0.0785(9) 0.4712(6) 0.0920(6) 0.073(3) Uani 1 1 d . . .
H45A H -0.0106 0.4805 0.0919 0.087 Uiso 1 1 calc R . .
H45B H 0.0954 0.4625 0.0417 0.087 Uiso 1 1 calc R . .
H45C H 0.1547 0.5206 0.1304 0.087 Uiso 1 1 calc R . .
C46A C -0.0214(10) 0.3130(6) 0.0468(6) 0.099(4) Uani 1 1 d . . .
H46A H -0.0126 0.2647 0.0585 0.119 Uiso 1 1 calc R . .
H46B H 0.0059 0.3115 -0.0002 0.119 Uiso 1 1 calc R . .
H46C H -0.1188 0.3103 0.0401 0.119 Uiso 1 1 calc R . .
S1B S 0.1407(2) -0.11138(15) 0.49292(14) 0.0564(7) Uani 1 1 d . . .
S2B S 0.5370(3) 0.12534(14) 0.59754(14) 0.0558(7) Uani 1 1 d . . .
S3B S 0.7511(3) -0.12921(17) 0.81422(16) 0.0673(8) Uani 1 1 d . . .
S4B S 0.2426(3) -0.11149(17) 0.90432(15) 0.0878(11) Uani 1 1 d . . .
O1B O 0.3623(9) -0.2231(5) 0.2872(4) 0.136(3) Uani 1 1 d . . .
O2B O 0.2092(7) -0.1589(4) 0.2565(4) 0.089(2) Uani 1 1 d . . .
O3B O 0.3442(6) 0.2619(4) 0.7798(4) 0.0684(19) Uani 1 1 d . . .
O4B O 0.7389(7) 0.3848(4) 0.7433(4) 0.075(2) Uani 1 1 d . . .
O5B O 0.7742(6) 0.2727(4) 0.7716(3) 0.0562(17) Uani 1 1 d . . .
O6B O 0.6267(8) -0.2303(5) 1.0002(4) 0.098(3) Uani 1 1 d . . .
O7B O 0.4254(9) -0.3043(6) 0.9094(4) 0.144(4) Uani 1 1 d D . .
O8B O 0.7227(6) 0.0881(4) 1.0106(4) 0.079(2) Uani 1 1 d . . .
O9B O 0.4067(7) 0.0795(4) 1.1283(3) 0.074(2) Uani 1 1 d . . .
O10B O 0.2900(6) 0.0803(4) 1.0141(3) 0.0591(18) Uani 1 1 d . . .
N1B N 0.5530(6) -0.1057(4) 0.6875(4) 0.044(2) Uani 1 1 d . . .
H1BA H 0.6080 -0.0605 0.7269 0.053 Uiso 1 1 calc R . .
N2B N 0.2520(6) -0.1405(4) 0.6352(3) 0.0452(19) Uiso 1 1 d . . .
H2BB H 0.2152 -0.1011 0.6410 0.054 Uiso 1 1 calc R . .
N3B N 0.3177(7) -0.1800(4) 0.4392(4) 0.050(2) Uani 1 1 d . . .
N4B N 0.5042(6) 0.0418(4) 0.6880(4) 0.0407(19) Uani 1 1 d . . .
N5B N 0.5514(7) 0.2736(4) 0.7443(4) 0.050(2) Uani 1 1 d . . .
N6B N 0.5053(7) -0.2291(4) 0.8071(4) 0.053(2) Uani 1 1 d . . .
N7B N 0.3730(7) -0.0708(4) 0.8081(4) 0.0445(19) Uani 1 1 d . . .
N8B N 0.4948(7) 0.0556(4) 1.0223(4) 0.050(2) Uani 1 1 d . . .
C1B C 0.3145(8) -0.2555(5) 0.5679(4) 0.039(2) Uani 1 1 d . . .
H1BB H 0.3829 -0.2745 0.5432 0.047 Uiso 1 1 calc R . .
H1BC H 0.2183 -0.2949 0.5387 0.047 Uiso 1 1 calc R . .
C2B C 0.3325(8) -0.1639(5) 0.5773(5) 0.043(2) Uani 1 1 d . . .
C3B C 0.4939(8) -0.1046(5) 0.6123(5) 0.043(2) Uani 1 1 d . . .
H3BB H 0.5473 -0.1267 0.5766 0.052 Uiso 1 1 calc R . .
C4B C 0.5074(8) -0.1940(5) 0.6887(5) 0.047(2) Uani 1 1 d . . .
H4BB H 0.5549 -0.2252 0.6548 0.057 Uiso 1 1 calc R . .
C5B C 0.3450(8) -0.2455(5) 0.6535(5) 0.046(2) Uani 1 1 d . . .
H5BA H 0.3177 -0.3014 0.6590 0.055 Uiso 1 1 calc R . .
C6B C 0.2448(8) -0.1955(5) 0.6811(5) 0.047(3) Uani 1 1 d . . .
H6BB H 0.1476 -0.2382 0.6609 0.056 Uiso 1 1 calc R . .
C7B C 0.2727(8) -0.1564(5) 0.5024(5) 0.049(3) Uani 1 1 d . . .
C8B C 0.1513(9) -0.1251(6) 0.3978(5) 0.056(3) Uani 1 1 d . . .
H8B H 0.0971 -0.1094 0.3641 0.067 Uiso 1 1 calc R . .
C9B C 0.2469(10) -0.1610(6) 0.3803(5) 0.057(3) Uani 1 1 d . . .
C10B C 0.2810(13) -0.1841(7) 0.3046(6) 0.079(3) Uani 1 1 d . . .
C11B C 0.2318(15) -0.1887(7) 0.1768(7) 0.143(6) Uiso 1 1 d D . .
H11D H 0.3181 -0.2026 0.1801 0.172 Uiso 1 1 calc R . .
H11E H 0.1522 -0.2407 0.1435 0.172 Uiso 1 1 calc R . .
C12B C 0.244(3) -0.1240(11) 0.1415(12) 0.397(18) Uiso 1 1 d D . .
H12D H 0.2573 -0.1463 0.0905 0.477 Uiso 1 1 calc R . .
H12E H 0.3249 -0.0731 0.1733 0.477 Uiso 1 1 calc R . .
H12F H 0.1588 -0.1103 0.1376 0.477 Uiso 1 1 calc R . .
C13B C 0.5166(7) -0.0118(5) 0.6204(4) 0.032(2) Uani 1 1 d . . .
C14B C 0.5333(9) 0.0227(5) 0.5656(5) 0.056(3) Uani 1 1 d . . .
H14B H 0.5416 -0.0062 0.5167 0.067 Uiso 1 1 calc R . .
C15B C 0.5162(8) 0.1176(5) 0.6853(5) 0.042(2) Uani 1 1 d . . .
C16B C 0.4995(8) 0.1874(5) 0.7492(5) 0.045(2) Uani 1 1 d . . .
H16B H 0.5493 0.1902 0.7996 0.054 Uiso 1 1 calc R . .
C17B C 0.3430(9) 0.1758(5) 0.7471(6) 0.053(3) Uani 1 1 d . . .
H17B H 0.2837 0.1478 0.6932 0.063 Uiso 1 1 calc R . .
C18B C 0.2834(10) 0.1260(6) 0.7956(6) 0.077(3) Uani 1 1 d . . .
H18D H 0.1869 0.1234 0.7938 0.092 Uiso 1 1 calc R . .
H18E H 0.3410 0.1545 0.8486 0.092 Uiso 1 1 calc R . .
H18F H 0.2848 0.0688 0.7751 0.092 Uiso 1 1 calc R . .
C19B C 0.4463(11) 0.3175(7) 0.7543(6) 0.073(3) Uani 1 1 d . . .
C20B C 0.3784(10) 0.3174(6) 0.6766(6) 0.085(3) Uani 1 1 d . . .
H20D H 0.3303 0.2592 0.6403 0.102 Uiso 1 1 calc R . .
H20E H 0.4512 0.3468 0.6572 0.102 Uiso 1 1 calc R . .
H20F H 0.3107 0.3462 0.6828 0.102 Uiso 1 1 calc R . .
C21B C 0.5067(11) 0.4058(6) 0.8215(6) 0.093(4) Uani 1 1 d . . .
H21D H 0.4370 0.4333 0.8219 0.112 Uiso 1 1 calc R . .
H21E H 0.5920 0.4409 0.8146 0.112 Uiso 1 1 calc R . .
H21F H 0.5288 0.3984 0.8700 0.112 Uiso 1 1 calc R . .
C22B C 0.6927(11) 0.3178(6) 0.7527(6) 0.067(3) Uani 1 1 d . . .
C23B C 0.9260(10) 0.2974(6) 0.7714(6) 0.059(3) Uani 1 1 d . . .
C24B C 0.9638(10) 0.2299(6) 0.7951(7) 0.095(4) Uani 1 1 d . . .
H24D H 1.0630 0.2388 0.7987 0.114 Uiso 1 1 calc R . .
H24E H 0.9062 0.1739 0.7569 0.114 Uiso 1 1 calc R . .
H24F H 0.9461 0.2341 0.8447 0.114 Uiso 1 1 calc R . .
C25B C 0.9422(11) 0.2951(8) 0.6933(7) 0.127(5) Uani 1 1 d . . .
H25D H 0.8996 0.3323 0.6786 0.153 Uiso 1 1 calc R . .
H25E H 0.8956 0.2374 0.6558 0.153 Uiso 1 1 calc R . .
H25F H 1.0420 0.3142 0.6952 0.153 Uiso 1 1 calc R . .
C26B C 1.0104(11) 0.3885(6) 0.8378(6) 0.096(4) Uani 1 1 d . . .
H26D H 0.9767 0.4305 0.8263 0.116 Uiso 1 1 calc R . .
H26E H 1.1107 0.4037 0.8409 0.116 Uiso 1 1 calc R . .
H26F H 0.9953 0.3867 0.8867 0.116 Uiso 1 1 calc R . .
C27B C 0.5701(8) -0.1878(5) 0.7688(5) 0.041(2) Uani 1 1 d . . .
C28B C 0.7323(10) -0.1605(6) 0.8888(6) 0.067(3) Uani 1 1 d . . .
H28B H 0.8069 -0.1443 0.9325 0.080 Uiso 1 1 calc R . .
C29B C 0.5980(10) -0.2115(6) 0.8790(5) 0.052(3) Uani 1 1 d . . .
C30B C 0.5577(13) -0.2469(7) 0.9380(7) 0.083(4) Uani 1 1 d . . .
C31B C 0.3447(13) -0.3261(7) 0.9686(7) 0.177(7) Uiso 1 1 d D . .
H31D H 0.3868 -0.2839 1.0213 0.212 Uiso 1 1 calc R . .
H31E H 0.2429 -0.3375 0.9526 0.212 Uiso 1 1 calc R . .
C32B C 0.3796(14) -0.4038(7) 0.9557(8) 0.159(6) Uiso 1 1 d D . .
H32D H 0.3287 -0.4370 0.9815 0.191 Uiso 1 1 calc R . .
H32E H 0.4806 -0.3882 0.9762 0.191 Uiso 1 1 calc R . .
H32F H 0.3526 -0.4372 0.9009 0.191 Uiso 1 1 calc R . .
C33B C 0.2640(8) -0.1507(5) 0.7669(5) 0.038(2) Uani 1 1 d . . .
C34B C 0.1827(10) -0.1802(6) 0.8100(5) 0.065(3) Uani 1 1 d . . .
H34B H 0.1044 -0.2313 0.7906 0.078 Uiso 1 1 calc R . .
C35B C 0.3730(9) -0.0425(5) 0.8808(5) 0.047(2) Uani 1 1 d . . .
C36B C 0.4812(8) 0.0417(5) 0.9402(5) 0.043(2) Uani 1 1 d . . .
H36B H 0.4606 0.0894 0.9301 0.051 Uiso 1 1 calc R . .
C37B C 0.6365(9) 0.0474(6) 0.9329(5) 0.054(3) Uani 1 1 d . . .
H37B H 0.6387 -0.0106 0.9104 0.064 Uiso 1 1 calc R . .
C38B C 0.6951(9) 0.0993(6) 0.8876(6) 0.084(4) Uani 1 1 d . . .
H38D H 0.7892 0.0989 0.8858 0.101 Uiso 1 1 calc R . .
H38E H 0.6999 0.1574 0.9121 0.101 Uiso 1 1 calc R . .
H38F H 0.6338 0.0749 0.8356 0.101 Uiso 1 1 calc R . .
C39B C 0.6447(10) 0.0703(6) 1.0656(5) 0.058(3) Uani 1 1 d . . .
C40B C 0.6550(11) -0.0050(7) 1.0825(6) 0.093(4) Uani 1 1 d . . .
H40D H 0.5979 -0.0152 1.1173 0.111 Uiso 1 1 calc R . .
H40E H 0.7530 0.0058 1.1063 0.111 Uiso 1 1 calc R . .
H40F H 0.6210 -0.0546 1.0349 0.111 Uiso 1 1 calc R . .
C41B C 0.7098(11) 0.1537(7) 1.1390(5) 0.098(4) Uani 1 1 d . . .
H41D H 0.6882 0.1994 1.1277 0.117 Uiso 1 1 calc R . .
H41E H 0.8116 0.1687 1.1545 0.117 Uiso 1 1 calc R . .
H41F H 0.6701 0.1449 1.1803 0.117 Uiso 1 1 calc R . .
C42B C 0.3958(10) 0.0710(6) 1.0611(6) 0.055(3) Uani 1 1 d . . .
C43B C 0.1645(10) 0.0916(7) 1.0416(6) 0.070(3) Uani 1 1 d . . .
C44B C 0.2084(11) 0.1728(6) 1.1117(6) 0.102(4) Uani 1 1 d . . .
H44D H 0.2558 0.2209 1.0992 0.123 Uiso 1 1 calc R . .
H44E H 0.2723 0.1699 1.1534 0.123 Uiso 1 1 calc R . .
H44F H 0.1252 0.1796 1.1273 0.123 Uiso 1 1 calc R . .
C45B C 0.0753(11) 0.0920(8) 0.9727(7) 0.123(5) Uani 1 1 d . . .
H45D H 0.1241 0.1406 0.9613 0.148 Uiso 1 1 calc R . .
H45E H -0.0136 0.0956 0.9823 0.148 Uiso 1 1 calc R . .
H45F H 0.0569 0.0400 0.9292 0.148 Uiso 1 1 calc R . .
C46B C 0.0870(11) 0.0127(7) 1.0577(8) 0.125(5) Uani 1 1 d . . .
H46D H 0.1440 0.0124 1.1035 0.150 Uiso 1 1 calc R . .
H46E H 0.0720 -0.0384 1.0141 0.150 Uiso 1 1 calc R . .
H46F H -0.0036 0.0146 1.0658 0.150 Uiso 1 1 calc R . .
O11A O 0.9276(15) 0.9995(9) 0.4764(8) 0.251(7) Uiso 1 1 d . . .
O12A O 0.8230(9) 0.9400(5) 0.5438(5) 0.125(3) Uiso 1 1 d . . .
C47A C 0.7117(13) 0.8839(8) 0.4059(7) 0.128(5) Uiso 1 1 d . . .
H47A H 0.6809 0.9134 0.3750 0.154 Uiso 1 1 calc R . .
H47B H 0.6315 0.8526 0.4195 0.154 Uiso 1 1 calc R . .
H47C H 0.7511 0.8446 0.3767 0.154 Uiso 1 1 calc R . .
C48A C 0.8203(18) 0.9463(10) 0.4765(10) 0.150(6) Uiso 1 1 d . . .
C49A C 0.9309(15) 1.0074(8) 0.6103(8) 0.136(5) Uiso 1 1 d . . .
H49A H 0.9079 1.0593 0.6257 0.163 Uiso 1 1 calc R . .
H49B H 1.0244 1.0206 0.6003 0.163 Uiso 1 1 calc R . .
C50A C 0.9241(15) 0.9682(9) 0.6689(8) 0.160(6) Uiso 1 1 d . . .
H50A H 0.9656 1.0124 0.7200 0.192 Uiso 1 1 calc R . .
H50B H 0.9761 0.9295 0.6612 0.192 Uiso 1 1 calc R . .
H50C H 0.8261 0.9370 0.6639 0.192 Uiso 1 1 calc R . .
O11B O 0.2250(13) -0.5127(7) 0.7099(7) 0.200(5) Uiso 1 1 d . . .
O12B O 0.1209(8) -0.4770(5) 0.6160(5) 0.116(3) Uiso 1 1 d . . .
C47B C 0.1324(13) -0.4104(7) 0.7490(7) 0.122(5) Uiso 1 1 d . . .
H47D H 0.1155 -0.4315 0.7895 0.146 Uiso 1 1 calc R . .
H47E H 0.0528 -0.3957 0.7305 0.146 Uiso 1 1 calc R . .
H47F H 0.2179 -0.3603 0.7691 0.146 Uiso 1 1 calc R . .
C48B C 0.1489(16) -0.4761(9) 0.6856(9) 0.131(5) Uiso 1 1 d . . .
C49B C 0.1309(15) -0.5504(9) 0.5563(8) 0.141(5) Uiso 1 1 d . . .
H49C H 0.0464 -0.6016 0.5399 0.169 Uiso 1 1 calc R . .
H49D H 0.2159 -0.5627 0.5719 0.169 Uiso 1 1 calc R . .
C50B C 0.1407(13) -0.5090(8) 0.4941(7) 0.136(5) Uiso 1 1 d . . .
H50D H 0.1429 -0.5498 0.4467 0.163 Uiso 1 1 calc R . .
H50E H 0.2263 -0.4591 0.5128 0.163 Uiso 1 1 calc R . .
H50F H 0.0589 -0.4926 0.4846 0.163 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
S1A C8A 1.711(8) . ?
S1A C7A 1.734(7) . ?
S2A C15A 1.706(8) . ?
S2A C14A 1.710(7) . ?
S3A C28A 1.699(10) . ?
S3A C27A 1.774(8) . ?
S4A C34A 1.680(9) . ?
S4A C35A 1.746(8) . ?
O1A C10A 1.207(10) . ?
O2A C10A 1.356(10) . ?
O2A C11A 1.455(9) . ?
O3A C17A 1.409(9) . ?
O3A C19A 1.426(11) . ?
O4A C22A 1.214(9) . ?
O5A C22A 1.347(10) . ?
O5A C23A 1.509(10) . ?
O6A C30A 1.238(11) . ?
O7A C30A 1.273(12) . ?
O7A C31A 1.527(14) . ?
O8A C37A 1.418(9) . ?
O8A C39A 1.421(10) . ?
O9A C42A 1.241(11) . ?
O10A C42A 1.357(11) . ?
O10A C43A 1.517(10) . ?
N1A C4A 1.472(9) . ?
N1A C3A 1.494(10) . ?
N2A C6A 1.484(9) . ?
N2A C2A 1.493(9) . ?
N3A C7A 1.297(9) . ?
N3A C9A 1.395(10) . ?
N4A C15A 1.312(9) . ?
N4A C13A 1.412(9) . ?
N5A C22A 1.375(11) . ?
N5A C16A 1.485(9) . ?
N5A C19A 1.481(10) . ?
N6A C27A 1.275(10) . ?
N6A C29A 1.399(10) . ?
N7A C35A 1.310(9) . ?
N7A C33A 1.373(9) . ?
N8A C42A 1.344(11) . ?
N8A C36A 1.445(9) . ?
N8A C39A 1.493(10) . ?
C1A C5A 1.518(10) . ?
C1A C2A 1.527(10) . ?
C2A C7A 1.517(11) . ?
C2A C3A 1.571(10) . ?
C3A C13A 1.513(10) . ?
C4A C27A 1.552(11) . ?
C4A C5A 1.552(10) . ?
C5A C6A 1.542(10) . ?
C6A C33A 1.497(10) . ?
C8A C9A 1.355(10) . ?
C9A C10A 1.466(11) . ?
C11A C12A 1.415(12) . ?
C13A C14A 1.388(10) . ?
C15A C16A 1.521(10) . ?
C16A C17A 1.546(11) . ?
C17A C18A 1.511(11) . ?
C19A C21A 1.505(13) . ?
C19A C20A 1.520(12) . ?
C23A C26A 1.494(12) . ?
C23A C25A 1.519(13) . ?
C23A C24A 1.517(12) . ?
C28A C29A 1.338(12) . ?
C29A C30A 1.484(13) . ?
C31A C32A 1.458(9) . ?
C33A C34A 1.352(11) . ?
C35A C36A 1.499(10) . ?
C36A C37A 1.558(10) . ?
C37A C38A 1.531(12) . ?
C39A C41A 1.509(11) . ?
C39A C40A 1.534(12) . ?
C43A C46A 1.468(12) . ?
C43A C45A 1.506(12) . ?
C43A C44A 1.520(13) . ?
S1B C8B 1.749(9) . ?
S1B C7B 1.746(9) . ?
S2B C14B 1.695(8) . ?
S2B C15B 1.732(9) . ?
S3B C28B 1.671(10) . ?
S3B C27B 1.743(8) . ?
S4B C34B 1.694(9) . ?
S4B C35B 1.731(8) . ?
O1B C10B 1.229(12) . ?
O2B C10B 1.328(11) . ?
O2B C11B 1.500(14) . ?
O3B C17B 1.435(9) . ?
O3B C19B 1.454(11) . ?
O4B C22B 1.210(10) . ?
O5B C22B 1.372(11) . ?
O5B C23B 1.473(10) . ?
O6B C30B 1.165(11) . ?
O7B C30B 1.329(12) . ?
O7B C31B 1.552(9) . ?
O8B C37B 1.414(9) . ?
O8B C39B 1.448(10) . ?
O9B C42B 1.206(10) . ?
O10B C42B 1.359(10) . ?
O10B C43B 1.483(10) . ?
N1B C3B 1.453(9) . ?
N1B C4B 1.490(9) . ?
N2B C6B 1.473(9) . ?
N2B C2B 1.482(9) . ?
N3B C7B 1.325(10) . ?
N3B C9B 1.401(10) . ?
N4B C15B 1.314(9) . ?
N4B C13B 1.371(9) . ?
N5B C22B 1.375(11) . ?
N5B C19B 1.482(11) . ?
N5B C16B 1.487(9) . ?
N6B C27B 1.292(10) . ?
N6B C29B 1.407(10) . ?
N7B C35B 1.299(10) . ?
N7B C33B 1.398(9) . ?
N8B C42B 1.365(11) . ?
N8B C36B 1.461(10) . ?
N8B C39B 1.514(11) . ?
C1B C2B 1.511(10) . ?
C1B C5B 1.531(10) . ?
C2B C7B 1.502(11) . ?
C2B C3B 1.568(10) . ?
C3B C13B 1.530(10) . ?
C4B C27B 1.496(11) . ?
C4B C5B 1.550(10) . ?
C5B C6B 1.566(11) . ?
C6B C33B 1.508(11) . ?
C8B C9B 1.324(12) . ?
C9B C10B 1.475(13) . ?
C11B C12B 1.465(10) . ?
C13B C14B 1.352(11) . ?
C15B C16B 1.494(10) . ?
C16B C17B 1.530(11) . ?
C17B C18B 1.521(12) . ?
C19B C20B 1.512(13) . ?
C19B C21B 1.537(12) . ?
C23B C25B 1.490(13) . ?
C23B C24B 1.505(12) . ?
C23B C26B 1.576(12) . ?
C28B C29B 1.345(12) . ?
C29B C30B 1.482(14) . ?
C31B C32B 1.459(9) . ?
C33B C34B 1.350(11) . ?
C35B C36B 1.514(10) . ?
C36B C37B 1.577(11) . ?
C37B C38B 1.494(12) . ?
C39B C40B 1.476(12) . ?
C39B C41B 1.543(12) . ?
C43B C45B 1.460(14) . ?
C43B C44B 1.497(13) . ?
C43B C46B 1.526(14) . ?
O11A C48A 1.214(19) . ?
O12A C48A 1.299(17) . ?
O12A C49A 1.438(13) . ?
C47A C48A 1.456(17) . ?
C49A C50A 1.467(17) . ?
O11B C48B 1.252(16) . ?
O12B C48B 1.287(16) . ?
O12B C49B 1.458(14) . ?
C47B C48B 1.443(16) . ?
C49B C50B 1.554(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659933
