#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013293.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_2013293
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o250
_journal_page_last  o253
_publ_section_title
;
1,3-Thiazolidine derivatives from regioselective [2+3]-cycloadditions of
azomethine ylides with thioketones
;
loop_
_publ_author_name
  'Domaga\/la, Ma\/lgorzata'
  'Linden, Anthony'
  'Olszak, Tomasz A.'
  'Mlosto\'n, Grzegorz'
  'Heimgartner, Heinz'
_chemical_formula_moiety  'C28 H31 N O4 S, C0.55 H2.20 O0.55'
_chemical_formula_sum  'C23.275 H32.10 N1 O4.275 S1'
_chemical_formula_iupac  'C28 H31 N O4 S, 0.275C1 H4 O1'
_chemical_formula_weight  486.43
_chemical_melting_point  423
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  15.6658(2)
_cell_length_b  18.1538(3)
_cell_length_c  17.2513(3)
_cell_angle_alpha  90
_cell_angle_beta  90.2397(6)
_cell_angle_gamma  90
_cell_volume  4906.12(13)
_cell_formula_units_Z  8
_cell_measurement_temperature  160.0(10)
_exptl_crystal_density_diffrn  1.317
_diffrn_ambient_temperature  160.0(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1A 0.69996(3) 0.13116(2) 0.68558(2) 0.02919(12) Uani d . 1 . . S
  C2A 0.78558(10) 0.17525(9) 0.73942(9) 0.0266(4) Uani d . 1 . . C
  H21 0.7638 0.1870 0.7924 0.032 Uiso calc R 1 . . H
  N3A 0.80272(8) 0.24492(7) 0.69975(7) 0.0240(3) Uani d . 1 . . N
  C4A 0.74984(10) 0.26187(8) 0.63209(9) 0.0245(4) Uani d . 1 . . C
  C5A 0.71550(10) 0.18538(8) 0.59655(9) 0.0237(4) Uani d . 1 . . C
  C21A 0.86309(11) 0.12554(9) 0.74857(9) 0.0263(4) Uani d . 1 . . C
  C22A 0.86137(12) 0.07120(9) 0.80566(10) 0.0351(4) Uani d . 1 . . C
  H221 0.8128 0.0663 0.8380 0.042 Uiso calc R 1 . . H
  C23A 0.93056(13) 0.02419(10) 0.81534(11) 0.0417(5) Uani d . 1 . . C
  H231 0.9291 -0.0127 0.8544 0.050 Uiso calc R 1 . . H
  C24A 1.00141(12) 0.03083(10) 0.76854(11) 0.0392(5) Uani d . 1 . . C
  H241 1.0484 -0.0017 0.7749 0.047 Uiso calc R 1 . . H
  C25A 1.00358(11) 0.08498(9) 0.71237(11) 0.0348(4) Uani d . 1 . . C
  H251 1.0524 0.0897 0.6803 0.042 Uiso calc R 1 . . H
  C26A 0.93483(11) 0.13261(9) 0.70243(10) 0.0285(4) Uani d . 1 . . C
  H261 0.9371 0.1700 0.6640 0.034 Uiso calc R 1 . . H
  C31A 0.83676(10) 0.30274(9) 0.74453(9) 0.0249(4) Uani d . 1 . . C
  C32A 0.82939(11) 0.37698(9) 0.72297(10) 0.0291(4) Uani d . 1 . . C
  H321 0.7982 0.3896 0.6775 0.035 Uiso calc R 1 . . H
  C33A 0.86702(11) 0.43236(9) 0.76713(10) 0.0339(4) Uani d . 1 . . C
  H331 0.8614 0.4822 0.7512 0.041 Uiso calc R 1 . . H
  C34A 0.91243(11) 0.41604(10) 0.83366(10) 0.0356(4) Uani d . 1 . . C
  H341 0.9389 0.4539 0.8632 0.043 Uiso calc R 1 . . H
  C35A 0.91841(11) 0.34292(10) 0.85627(10) 0.0312(4) Uani d . 1 . . C
  H351 0.9485 0.3309 0.9025 0.037 Uiso calc R 1 . . H
  C36A 0.88153(10) 0.28704(9) 0.81317(9) 0.0276(4) Uani d . 1 . . C
  H361 0.8866 0.2375 0.8302 0.033 Uiso calc R 1 . . H
  C41A 0.67047(10) 0.30796(9) 0.65598(9) 0.0263(4) Uani d . 1 . . C
  O42A 0.64711(7) 0.29070(6) 0.72797(6) 0.0310(3) Uani d . 1 . . O
  C43A 0.56790(11) 0.32449(10) 0.75323(10) 0.0355(4) Uani d . 1 . . C
  H431 0.5742 0.3782 0.7532 0.053 Uiso calc R 1 . . H
  H432 0.5544 0.3077 0.8058 0.053 Uiso calc R 1 . . H
  H433 0.5216 0.3104 0.7178 0.053 Uiso calc R 1 . . H
  O44A 0.63285(7) 0.35120(6) 0.61570(7) 0.0340(3) Uani d . 1 . . O
  C45A 0.80460(10) 0.30608(9) 0.57352(9) 0.0267(4) Uani d . 1 . . C
  O46A 0.88695(7) 0.28542(6) 0.57673(6) 0.0284(3) Uani d . 1 . . O
  C47A 0.94297(11) 0.32506(10) 0.52448(10) 0.0372(4) Uani d . 1 . . C
  H471 0.9250 0.3162 0.4708 0.056 Uiso calc R 1 . . H
  H472 1.0017 0.3078 0.5316 0.056 Uiso calc R 1 . . H
  H473 0.9400 0.3779 0.5357 0.056 Uiso calc R 1 . . H
  O48A 0.77841(7) 0.35288(6) 0.53010(7) 0.0333(3) Uani d . 1 . . O
  C51A 0.77718(10) 0.14516(8) 0.53963(9) 0.0251(4) Uani d . 1 . . C
  H511 0.8355 0.1423 0.5632 0.030 Uiso calc R 1 . . H
  C52A 0.74316(11) 0.06671(9) 0.52439(10) 0.0296(4) Uani d . 1 . . C
  H521 0.7830 0.0401 0.4899 0.035 Uiso calc R 1 . . H
  H522 0.7399 0.0394 0.5740 0.035 Uiso calc R 1 . . H
  C53A 0.65440(11) 0.06964(9) 0.48662(9) 0.0303(4) Uani d . 1 . . C
  H531 0.6326 0.0185 0.4783 0.036 Uiso calc R 1 . . H
  C54A 0.59407(11) 0.11157(9) 0.53994(10) 0.0296(4) Uani d . 1 . . C
  H541 0.5888 0.0848 0.5897 0.036 Uiso calc R 1 . . H
  H542 0.5367 0.1141 0.5157 0.036 Uiso calc R 1 . . H
  C55A 0.62709(10) 0.19032(9) 0.55549(9) 0.0268(4) Uani d . 1 . . C
  H551 0.5859 0.2171 0.5895 0.032 Uiso calc R 1 . . H
  C56A 0.63413(11) 0.23026(9) 0.47721(9) 0.0300(4) Uani d . 1 . . C
  H561 0.5768 0.2344 0.4532 0.036 Uiso calc R 1 . . H
  H562 0.6565 0.2806 0.4855 0.036 Uiso calc R 1 . . H
  C57A 0.69358(11) 0.18799(9) 0.42305(10) 0.0316(4) Uani d . 1 . . C
  H571 0.6976 0.2147 0.3725 0.038 Uiso calc R 1 . . H
  C58A 0.65953(12) 0.11013(9) 0.40878(10) 0.0321(4) Uani d . 1 . . C
  H581 0.6980 0.0833 0.3732 0.039 Uiso calc R 1 . . H
  H582 0.6022 0.1126 0.3845 0.039 Uiso calc R 1 . . H
  C59A 0.78232(11) 0.18275(9) 0.45982(9) 0.0285(4) Uani d . 1 . . C
  H591 0.8066 0.2328 0.4658 0.034 Uiso calc R 1 . . H
  H592 0.8205 0.1541 0.4255 0.034 Uiso calc R 1 . . H
  S1B 0.33165(3) 0.15900(2) 0.53693(2) 0.03103(12) Uani d . 1 . . S
  C2B 0.24528(10) 0.20583(9) 0.48748(9) 0.0257(4) Uani d . 1 . . C
  H22 0.2678 0.2249 0.4372 0.031 Uiso calc R 1 . . H
  N3B 0.22370(8) 0.26920(7) 0.53594(7) 0.0249(3) Uani d . 1 . . N
  C4B 0.27088(10) 0.27658(9) 0.60882(9) 0.0255(4) Uani d . 1 . . C
  C5B 0.30277(10) 0.19523(9) 0.63291(9) 0.0270(4) Uani d . 1 . . C
  C21B 0.17043(10) 0.15546(8) 0.46939(9) 0.0252(4) Uani d . 1 . . C
  C22B 0.18054(11) 0.10222(9) 0.41216(9) 0.0300(4) Uani d . 1 . . C
  H222 0.2334 0.0983 0.3857 0.036 Uiso calc R 1 . . H
  C23B 0.11454(12) 0.05504(9) 0.39339(10) 0.0342(4) Uani d . 1 . . C
  H232 0.1226 0.0182 0.3551 0.041 Uiso calc R 1 . . H
  C24B 0.03674(12) 0.06138(10) 0.43026(10) 0.0362(4) Uani d . 1 . . C
  H242 -0.0091 0.0296 0.4167 0.043 Uiso calc R 1 . . H
  C25B 0.02614(12) 0.11441(10) 0.48702(10) 0.0372(4) Uani d . 1 . . C
  H252 -0.0272 0.1188 0.5127 0.045 Uiso calc R 1 . . H
  C26B 0.09265(11) 0.16110(9) 0.50673(10) 0.0310(4) Uani d . 1 . . C
  H262 0.0849 0.1971 0.5460 0.037 Uiso calc R 1 . . H
  C31B 0.18910(10) 0.33143(9) 0.49863(9) 0.0269(4) Uani d . 1 . . C
  C32B 0.19050(11) 0.40190(9) 0.53104(10) 0.0333(4) Uani d . 1 . . C
  H322 0.2178 0.4093 0.5797 0.040 Uiso calc R 1 . . H
  C33B 0.15306(13) 0.46092(10) 0.49373(11) 0.0434(5) Uani d . 1 . . C
  H332 0.1549 0.5082 0.5172 0.052 Uiso calc R 1 . . H
  C34B 0.11290(13) 0.45252(10) 0.42270(11) 0.0440(5) Uani d . 1 . . C
  H342 0.0863 0.4932 0.3977 0.053 Uiso calc R 1 . . H
  C35B 0.11243(12) 0.38356(10) 0.38911(10) 0.0360(4) Uani d . 1 . . C
  H352 0.0859 0.3770 0.3400 0.043 Uiso calc R 1 . . H
  C36B 0.14978(11) 0.32363(9) 0.42549(9) 0.0297(4) Uani d . 1 . . C
  H362 0.1489 0.2768 0.4009 0.036 Uiso calc R 1 . . H
  C41B 0.35077(11) 0.32677(9) 0.59924(10) 0.0316(4) Uani d . 1 . . C
  O42B 0.37348(8) 0.32989(7) 0.52474(7) 0.0403(3) Uani d . 1 . . O
  C43B 0.44923(12) 0.37337(12) 0.50825(13) 0.0535(6) Uani d . 1 . . C
  H434 0.4381 0.4252 0.5204 0.080 Uiso calc R 1 . . H
  H435 0.4637 0.3686 0.4533 0.080 Uiso calc R 1 . . H
  H436 0.4970 0.3556 0.5400 0.080 Uiso calc R 1 . . H
  O44B 0.38778(8) 0.35729(7) 0.65094(7) 0.0403(3) Uani d . 1 . . O
  C45B 0.21085(11) 0.31077(9) 0.67004(10) 0.0285(4) Uani d . 1 . . C
  O46B 0.12951(7) 0.29085(6) 0.65682(6) 0.0311(3) Uani d . 1 . . O
  C47B 0.06827(12) 0.32173(12) 0.71024(11) 0.0465(5) Uani d . 1 . . C
  H474 0.0815 0.3050 0.7630 0.070 Uiso calc R 1 . . H
  H475 0.0107 0.3055 0.6958 0.070 Uiso calc R 1 . . H
  H476 0.0711 0.3756 0.7082 0.070 Uiso calc R 1 . . H
  O48B 0.23219(8) 0.35017(6) 0.72270(7) 0.0376(3) Uani d . 1 . . O
  C51B 0.23460(11) 0.14583(9) 0.67323(9) 0.0284(4) Uani d . 1 . . C
  H512 0.1794 0.1491 0.6441 0.034 Uiso calc R 1 . . H
  C52B 0.26578(12) 0.06530(9) 0.67390(10) 0.0351(4) Uani d . 1 . . C
  H523 0.2221 0.0335 0.6983 0.042 Uiso calc R 1 . . H
  H524 0.2743 0.0481 0.6200 0.042 Uiso calc R 1 . . H
  C53B 0.35021(12) 0.05930(10) 0.71928(10) 0.0389(5) Uani d . 1 . . C
  H532 0.3711 0.0073 0.7178 0.047 Uiso calc R 1 . . H
  C54B 0.41664(12) 0.10990(10) 0.68332(11) 0.0377(4) Uani d . 1 . . C
  H543 0.4280 0.0941 0.6294 0.045 Uiso calc R 1 . . H
  H544 0.4707 0.1063 0.7131 0.045 Uiso calc R 1 . . H
  C55B 0.38520(11) 0.19049(9) 0.68331(10) 0.0312(4) Uani d . 1 . . C
  H552 0.4302 0.2229 0.6606 0.037 Uiso calc R 1 . . H
  C56B 0.36863(11) 0.21352(10) 0.76760(10) 0.0341(4) Uani d . 1 . . C
  H563 0.4227 0.2116 0.7975 0.041 Uiso calc R 1 . . H
  H564 0.3472 0.2648 0.7689 0.041 Uiso calc R 1 . . H
  C57B 0.30298(12) 0.16205(9) 0.80468(10) 0.0344(4) Uani d . 1 . . C
  H572 0.2926 0.1776 0.8595 0.041 Uiso calc R 1 . . H
  C58B 0.33577(13) 0.08269(10) 0.80346(10) 0.0412(5) Uani d . 1 . . C
  H583 0.2936 0.0496 0.8281 0.049 Uiso calc R 1 . . H
  H584 0.3900 0.0792 0.8330 0.049 Uiso calc R 1 . . H
  C59B 0.22001(11) 0.16737(9) 0.75842(9) 0.0313(4) Uani d . 1 . . C
  H593 0.1979 0.2184 0.7610 0.038 Uiso calc R 1 . . H
  H594 0.1768 0.1342 0.7815 0.038 Uiso calc R 1 . . H
  O61 0.63047(17) 0.46395(14) 0.50595(14) 0.0510(7) Uani d P 0.55 . . O
  H61 0.651(3) 0.429(2) 0.533(2) 0.073(14) Uiso d P 0.55 . . H
  C61 0.6467(2) 0.4489(2) 0.4291(2) 0.0463(9) Uani d P 0.55 . . C
  H611 0.6062 0.4118 0.4103 0.069 Uiso calc PR 0.55 . . H
  H612 0.7051 0.4301 0.4239 0.069 Uiso calc PR 0.55 . . H
  H613 0.6405 0.4941 0.3985 0.069 Uiso calc PR 0.55 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1A 0.0322(3) 0.0306(2) 0.0247(2) -0.00689(18) -0.00235(18) 0.00402(18)
  C2A 0.0314(10) 0.0272(9) 0.0211(8) -0.0033(7) 0.0004(7) 0.0026(7)
  N3A 0.0272(8) 0.0226(7) 0.0221(7) -0.0009(6) -0.0025(6) 0.0009(6)
  C4A 0.0255(9) 0.0234(8) 0.0245(9) 0.0011(7) -0.0026(7) 0.0013(7)
  C5A 0.0264(9) 0.0219(8) 0.0229(8) 0.0002(7) -0.0020(7) 0.0022(7)
  C21A 0.0313(10) 0.0243(9) 0.0232(9) -0.0023(7) -0.0056(7) -0.0011(7)
  C22A 0.0459(12) 0.0316(10) 0.0279(9) -0.0018(8) -0.0031(8) 0.0041(8)
  C23A 0.0586(14) 0.0288(10) 0.0377(11) 0.0018(9) -0.0134(10) 0.0064(8)
  C24A 0.0398(12) 0.0314(10) 0.0463(12) 0.0043(8) -0.0173(10) -0.0039(9)
  C25A 0.0286(10) 0.0336(10) 0.0423(11) -0.0024(8) -0.0067(8) -0.0048(8)
  C26A 0.0298(10) 0.0269(9) 0.0287(9) -0.0022(7) -0.0048(8) -0.0008(7)
  C31A 0.0217(9) 0.0292(9) 0.0238(8) 0.0004(7) 0.0039(7) -0.0038(7)
  C32A 0.0290(10) 0.0313(9) 0.0269(9) 0.0007(7) 0.0020(7) -0.0022(7)
  C33A 0.0358(10) 0.0291(9) 0.0367(10) -0.0027(8) 0.0047(8) -0.0038(8)
  C34A 0.0339(10) 0.0374(11) 0.0356(10) -0.0063(8) 0.0019(8) -0.0122(8)
  C35A 0.0254(10) 0.0431(11) 0.0252(9) 0.0005(8) 0.0002(7) -0.0067(8)
  C36A 0.0253(9) 0.0336(9) 0.0238(9) 0.0008(7) 0.0027(7) -0.0016(7)
  C41A 0.0259(9) 0.0247(9) 0.0284(9) -0.0025(7) -0.0024(8) -0.0042(7)
  O42A 0.0282(7) 0.0363(7) 0.0286(6) 0.0036(5) 0.0028(5) -0.0025(5)
  C43A 0.0258(10) 0.0446(11) 0.0362(10) 0.0030(8) 0.0040(8) -0.0095(8)
  O44A 0.0345(7) 0.0316(7) 0.0360(7) 0.0091(5) -0.0019(6) 0.0009(6)
  C45A 0.0292(10) 0.0250(9) 0.0257(9) -0.0011(7) -0.0035(7) -0.0030(7)
  O46A 0.0256(7) 0.0321(6) 0.0275(6) -0.0011(5) 0.0016(5) 0.0056(5)
  C47A 0.0326(11) 0.0425(11) 0.0366(10) -0.0060(8) 0.0067(8) 0.0089(8)
  O48A 0.0375(7) 0.0292(7) 0.0331(7) 0.0003(5) -0.0042(6) 0.0091(5)
  C51A 0.0241(9) 0.0267(9) 0.0244(9) 0.0032(7) -0.0016(7) 0.0007(7)
  C52A 0.0322(10) 0.0278(9) 0.0287(9) 0.0055(7) -0.0018(8) -0.0020(7)
  C53A 0.0358(10) 0.0238(9) 0.0314(9) -0.0002(7) -0.0037(8) -0.0026(7)
  C54A 0.0279(9) 0.0306(9) 0.0302(9) -0.0023(7) -0.0048(8) 0.0004(7)
  C55A 0.0264(9) 0.0259(9) 0.0280(9) 0.0028(7) -0.0016(7) -0.0020(7)
  C56A 0.0321(10) 0.0270(9) 0.0307(9) 0.0022(7) -0.0094(8) -0.0001(7)
  C57A 0.0402(11) 0.0321(10) 0.0224(9) -0.0002(8) -0.0040(8) 0.0021(7)
  C58A 0.0374(11) 0.0316(10) 0.0272(9) 0.0008(8) -0.0059(8) -0.0044(7)
  C59A 0.0313(10) 0.0305(9) 0.0236(9) 0.0003(7) 0.0004(7) -0.0011(7)
  S1B 0.0279(3) 0.0408(3) 0.0244(2) 0.00832(19) -0.00176(18) -0.00383(19)
  C2B 0.0245(9) 0.0306(9) 0.0220(8) 0.0034(7) 0.0005(7) -0.0001(7)
  N3B 0.0248(8) 0.0283(7) 0.0216(7) 0.0013(6) -0.0029(6) -0.0017(6)
  C4B 0.0257(9) 0.0292(9) 0.0216(8) -0.0014(7) -0.0033(7) -0.0004(7)
  C5B 0.0274(9) 0.0297(9) 0.0239(9) 0.0021(7) -0.0037(7) -0.0024(7)
  C21B 0.0277(9) 0.0260(9) 0.0219(8) 0.0034(7) -0.0044(7) 0.0015(7)
  C22B 0.0304(10) 0.0324(10) 0.0273(9) 0.0057(8) -0.0032(8) -0.0006(7)
  C23B 0.0438(12) 0.0270(9) 0.0318(10) 0.0029(8) -0.0086(9) -0.0021(8)
  C24B 0.0390(11) 0.0341(10) 0.0354(10) -0.0087(8) -0.0090(9) 0.0034(8)
  C25B 0.0303(10) 0.0454(11) 0.0360(10) -0.0053(8) 0.0021(8) 0.0020(9)
  C26B 0.0300(10) 0.0358(10) 0.0271(9) -0.0002(8) -0.0016(8) -0.0020(8)
  C31B 0.0230(9) 0.0332(9) 0.0245(9) 0.0001(7) 0.0025(7) 0.0033(7)
  C32B 0.0378(11) 0.0323(10) 0.0298(9) 0.0002(8) -0.0047(8) -0.0006(8)
  C33B 0.0580(13) 0.0316(10) 0.0404(11) 0.0060(9) -0.0047(10) -0.0002(9)
  C34B 0.0554(13) 0.0374(11) 0.0392(11) 0.0107(9) -0.0036(10) 0.0085(9)
  C35B 0.0363(11) 0.0453(11) 0.0264(9) 0.0018(9) -0.0016(8) 0.0069(8)
  C36B 0.0291(10) 0.0339(10) 0.0260(9) 0.0000(7) 0.0010(7) 0.0007(8)
  C41B 0.0275(10) 0.0342(10) 0.0331(10) 0.0018(8) -0.0047(8) 0.0028(8)
  O42B 0.0292(7) 0.0558(8) 0.0360(7) -0.0119(6) 0.0004(6) 0.0096(6)
  C43B 0.0307(11) 0.0704(15) 0.0596(14) -0.0166(10) 0.0005(10) 0.0235(12)
  O44B 0.0360(8) 0.0426(7) 0.0420(8) -0.0104(6) -0.0104(6) -0.0015(6)
  C45B 0.0303(10) 0.0297(9) 0.0256(9) 0.0005(7) -0.0032(8) 0.0016(8)
  O46B 0.0250(7) 0.0429(7) 0.0256(6) 0.0021(5) 0.0017(5) -0.0056(5)
  C47B 0.0336(11) 0.0718(14) 0.0342(11) 0.0132(10) 0.0072(9) -0.0111(10)
  O48B 0.0416(8) 0.0413(7) 0.0298(7) 0.0006(6) -0.0051(6) -0.0102(6)
  C51B 0.0291(10) 0.0317(9) 0.0244(9) -0.0013(7) -0.0027(7) -0.0018(7)
  C52B 0.0434(11) 0.0295(10) 0.0324(10) -0.0004(8) -0.0042(8) 0.0001(8)
  C53B 0.0489(12) 0.0325(10) 0.0354(10) 0.0091(9) -0.0081(9) -0.0014(8)
  C54B 0.0352(11) 0.0436(11) 0.0344(10) 0.0098(9) -0.0091(8) -0.0015(8)
  C55B 0.0269(10) 0.0369(10) 0.0296(9) 0.0002(8) -0.0061(8) -0.0002(8)
  C56B 0.0350(10) 0.0370(10) 0.0302(10) 0.0020(8) -0.0105(8) -0.0013(8)
  C57B 0.0443(11) 0.0353(10) 0.0236(9) 0.0026(8) -0.0056(8) 0.0006(8)
  C58B 0.0521(12) 0.0397(11) 0.0316(10) 0.0015(9) -0.0101(9) 0.0050(8)
  C59B 0.0346(10) 0.0331(10) 0.0262(9) -0.0019(8) 0.0001(8) 0.0018(7)
  O61 0.0661(19) 0.0484(16) 0.0387(15) 0.0228(14) 0.0108(13) 0.0126(12)
  C61 0.051(2) 0.050(2) 0.038(2) 0.0011(18) -0.0053(18) 0.0086(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1A C2A . 1.8144(16) yes
  S1A C5A . 1.8413(16) yes
  C2A N3A . 1.464(2) yes
  C2A C21A . 1.521(2) ?
  C2A H21 . 1.0000 ?
  N3A C31A . 1.407(2) ?
  N3A C4A . 1.4612(19) yes
  C4A C45A . 1.552(2) ?
  C4A C41A . 1.556(2) ?
  C4A C5A . 1.609(2) yes
  C5A C55A . 1.556(2) ?
  C5A C51A . 1.562(2) ?
  C21A C26A . 1.386(2) ?
  C21A C22A . 1.394(2) ?
  C22A C23A . 1.389(2) ?
  C22A H221 . 0.9500 ?
  C23A C24A . 1.381(3) ?
  C23A H231 . 0.9500 ?
  C24A C25A . 1.381(3) ?
  C24A H241 . 0.9500 ?
  C25A C26A . 1.391(2) ?
  C25A H251 . 0.9500 ?
  C26A H261 . 0.9500 ?
  C31A C32A . 1.403(2) ?
  C31A C36A . 1.403(2) ?
  C32A C33A . 1.391(2) ?
  C32A H321 . 0.9500 ?
  C33A C34A . 1.380(2) ?
  C33A H331 . 0.9500 ?
  C34A C35A . 1.387(2) ?
  C34A H341 . 0.9500 ?
  C35A C36A . 1.383(2) ?
  C35A H351 . 0.9500 ?
  C36A H361 . 0.9500 ?
  C41A O44A . 1.2012(19) ?
  C41A O42A . 1.3334(19) ?
  O42A C43A . 1.4527(19) ?
  C43A H431 . 0.9800 ?
  C43A H432 . 0.9800 ?
  C43A H433 . 0.9800 ?
  C45A O48A . 1.2036(18) ?
  C45A O46A . 1.3445(19) ?
  O46A C47A . 1.4516(19) ?
  C47A H471 . 0.9800 ?
  C47A H472 . 0.9800 ?
  C47A H473 . 0.9800 ?
  C51A C59A . 1.539(2) ?
  C51A C52A . 1.543(2) ?
  C51A H511 . 1.0000 ?
  C52A C53A . 1.534(2) ?
  C52A H521 . 0.9900 ?
  C52A H522 . 0.9900 ?
  C53A C54A . 1.525(2) ?
  C53A C58A . 1.533(2) ?
  C53A H531 . 1.0000 ?
  C54A C55A . 1.543(2) ?
  C54A H541 . 0.9900 ?
  C54A H542 . 0.9900 ?
  C55A C56A . 1.537(2) ?
  C55A H551 . 1.0000 ?
  C56A C57A . 1.529(2) ?
  C56A H561 . 0.9900 ?
  C56A H562 . 0.9900 ?
  C57A C59A . 1.529(2) ?
  C57A C58A . 1.530(2) ?
  C57A H571 . 1.0000 ?
  C58A H581 . 0.9900 ?
  C58A H582 . 0.9900 ?
  C59A H591 . 0.9900 ?
  C59A H592 . 0.9900 ?
  S1B C2B . 1.8087(16) yes
  S1B C5B . 1.8400(16) yes
  C2B N3B . 1.463(2) yes
  C2B C21B . 1.518(2) ?
  C2B H22 . 1.0000 ?
  N3B C31B . 1.408(2) ?
  N3B C4B . 1.4619(19) yes
  C4B C45B . 1.547(2) ?
  C4B C41B . 1.557(2) ?
  C4B C5B . 1.613(2) yes
  C5B C55B . 1.556(2) ?
  C5B C51B . 1.560(2) ?
  C21B C26B . 1.384(2) ?
  C21B C22B . 1.391(2) ?
  C22B C23B . 1.380(2) ?
  C22B H222 . 0.9500 ?
  C23B C24B . 1.382(3) ?
  C23B H232 . 0.9500 ?
  C24B C25B . 1.384(3) ?
  C24B H242 . 0.9500 ?
  C25B C26B . 1.384(2) ?
  C25B H252 . 0.9500 ?
  C26B H262 . 0.9500 ?
  C31B C32B . 1.396(2) ?
  C31B C36B . 1.409(2) ?
  C32B C33B . 1.380(2) ?
  C32B H322 . 0.9500 ?
  C33B C34B . 1.384(3) ?
  C33B H332 . 0.9500 ?
  C34B C35B . 1.380(3) ?
  C34B H342 . 0.9500 ?
  C35B C36B . 1.384(2) ?
  C35B H352 . 0.9500 ?
  C36B H362 . 0.9500 ?
  C41B O44B . 1.198(2) ?
  C41B O42B . 1.336(2) ?
  O42B C43B . 1.454(2) ?
  C43B H434 . 0.9800 ?
  C43B H435 . 0.9800 ?
  C43B H436 . 0.9800 ?
  C45B O48B . 1.2026(19) ?
  C45B O46B . 1.343(2) ?
  O46B C47B . 1.446(2) ?
  C47B H474 . 0.9800 ?
  C47B H475 . 0.9800 ?
  C47B H476 . 0.9800 ?
  C51B C59B . 1.539(2) ?
  C51B C52B . 1.541(2) ?
  C51B H512 . 1.0000 ?
  C52B C53B . 1.538(2) ?
  C52B H523 . 0.9900 ?
  C52B H524 . 0.9900 ?
  C53B C54B . 1.522(3) ?
  C53B C58B . 1.531(2) ?
  C53B H532 . 1.0000 ?
  C54B C55B . 1.544(2) ?
  C54B H543 . 0.9900 ?
  C54B H544 . 0.9900 ?
  C55B C56B . 1.536(2) ?
  C55B H552 . 1.0000 ?
  C56B C57B . 1.532(2) ?
  C56B H563 . 0.9900 ?
  C56B H564 . 0.9900 ?
  C57B C59B . 1.525(2) ?
  C57B C58B . 1.530(2) ?
  C57B H572 . 1.0000 ?
  C58B H583 . 0.9900 ?
  C58B H584 . 0.9900 ?
  C59B H593 . 0.9900 ?
  C59B H594 . 0.9900 ?
  O61 C61 . 1.378(4) ?
  O61 H61 . 0.85(4) ?
  C61 H611 . 0.9800 ?
  C61 H612 . 0.9800 ?
  C61 H613 . 0.9800 ?