data_2008586 _journal_name_full 'Acta Crystallographica' _journal_year 1999 _journal_volume C55 _journal_page_first 1020 _journal_page_last 1023 _publ_section_title ; Study of a diastereoisomeric dihydrothiophene derivative at 150K ; loop_ _publ_author_name "Mar\'ia Jes\'us Di\'anez" "Mar\'ia Dolores Estrada" "Amparo L\'opez-Castro" "Sime\'on P\'erez-Garrido" _chemical_formula_moiety 'C41 H45 N3 O14 S' _chemical_formula_sum 'C41 H45 N3 O14 S1' _chemical_formula_weight 835.88 _chemical_melting_point 464-466K _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' _symmetry_space_group_name_Hall 'P 2y1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2,-z' _cell_length_a 15.670(4) _cell_length_b 10.556(2) _cell_length_c 12.258(4) _cell_angle_alpha 90.00 _cell_angle_beta 96.100(10) _cell_angle_gamma 90.00 _cell_volume 2016.2(9) _cell_formula_units_Z 2.00 _cell_measurement_temperature 150.0(10) _exptl_crystal_density_diffrn 1.3769 _diffrn_ambient_temperature 150.0(10) _refine_ls_R_factor_obs .042 _refine_ls_wR_factor_obs .119 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_occupancy _atom_site_disorder_group _atom_site_type_symbol S1 .30646(3) .84592(6) .12382(4) .01720(10) Uani . . . S O61 .26340(10) .9793(2) -.14910(10) .0170(4) Uani . . . O O91 .24020(10) .8740(2) -.49710(10) .0190(4) Uani . . . O O81 .07590(10) .9403(2) -.32050(10) .0200(4) Uani . . . O O71 .16110(10) .7030(2) -.27700(10) .0191(4) Uani . . . O O32 .37790(10) .6768(2) -.2213(2) .0323(6) Uani . . . O N3 .41190(10) .7181(2) -.1314(2) .0203(5) Uani . . . N O62 .17280(10) 1.0673(2) -.0398(2) .0334(6) Uani . . . O O51 .2623(2) .5199(2) -.0012(2) .0319(6) Uani . . . O O82 .10680(10) 1.1487(2) -.2989(2) .0359(7) Uani . . . O O55 .38900(10) .1136(2) .3423(2) .0294(5) Uani . . . O N2 .46520(10) .8860(2) .0705(2) .0185(5) Uani . . . N O92 .21540(10) .7384(2) -.6391(2) .0282(5) Uani . . . O N5 .2541(2) .5731(2) .1765(2) .0234(6) Uani . . . N O31 .49020(10) .7014(2) -.1023(2) .0254(5) Uani . . . O O72 .24230(10) .6109(2) -.3972(2) .0288(5) Uani . . . O C7 .20740(10) .8217(2) -.2760(2) .0150(5) Uani . . . C C5 .23490(10) .7418(2) .0350(2) .0154(5) Uani . . . C C24 .5417(2) .8099(3) .2470(2) .0222(6) Uani . . . C O101 .12650(10) 1.0706(2) -.5623(2) .0363(6) Uani . . . O C4 .26380(10) .7593(2) -.0823(2) .0147(4) Uani . . . C C9 .15190(10) .8684(2) -.4722(2) .0191(6) Uani . . . C C51 .25250(10) .5999(2) .0679(2) .0176(5) Uani . . . C C58 .14070(10) .7707(2) .0449(2) .0167(5) Uani . . . C C2 .38920(10) .8339(2) .0372(2) .0163(5) Uani . . . C C3 .35930(10) .7769(2) -.0621(2) .0171(6) Uani . . . C C8 .15990(10) .9174(2) -.3535(2) .0170(6) Uani . . . C C71 .1918(2) .6019(2) -.3301(2) .0230(6) Uani . . . C C6 .21610(10) .8623(2) -.1549(2) .0145(5) Uani . . . C C81 .0575(2) 1.0630(3) -.2941(2) .0240(6) Uani . . . C C53 .2526(2) .3390(3) .1811(2) .0268(7) Uani . . . C C54 .2885(2) .2262(3) .2237(2) .0283(8) Uani . . . C C55 .3561(2) .2286(3) .3069(2) .0251(8) Uani . . . C C91 .2641(2) .7977(3) -.5762(2) .0208(6) Uani . . . C O102 -.0025(2) 1.1504(3) -.5400(2) .0554(9) Uani . . . O C61 .2357(2) 1.0745(2) -.0873(2) .0193(6) Uani . . . C C52 .2842(2) .4544(2) .2218(2) .0221(6) Uani . . . C C25 .5186(2) .6828(3) .2341(2) .0287(7) Uani . . . C C511 -.0341(2) .8177(3) .0523(2) .0310(8) Uani . . . C C59 .0789(2) .6995(3) -.0185(2) .0257(7) Uani . . . C C56 .3865(2) .3439(3) .3501(2) .0340(8) Uani . . . C C10 .0931(2) .9434(3) -.5537(2) .0291(7) Uani . . . C C551 .4727(2) .1171(3) .4027(2) .0303(8) Uani . . . C C22 .5259(2) .9255(3) -.0059(2) .0259(6) Uani . . . C C23 .49020(10) .9137(2) .1865(2) .0206(6) Uani . . . C C57 .3504(2) .4560(3) .3068(2) .0324(8) Uani . . . C C62 .2934(2) 1.1857(3) -.0868(3) .0347(8) Uani . . . C C29 .6131(2) .8436(4) .3203(2) .0322(8) Uani . . . C C513 .11390(10) .8644(2) .1128(2) .0214(6) Uani . . . C C26 .5664(2) .5896(3) .2939(3) .0404(10) Uani . . . C C512 .0267(2) .8883(3) .1163(2) .0277(7) Uani . . . C C92 .3595(2) .7994(3) -.5727(2) .0336(8) Uani . . . C C510 -.0084(2) .7229(3) -.0154(2) .0321(8) Uani . . . C C72 .1550(2) .4812(3) -.2911(3) .0358(9) Uani . . . C C28 .6595(2) .7482(5) .3799(3) .0449(11) Uani . . . C C27 .6367(2) .6233(4) .3669(3) .0456(10) Uani . . . C C101 .0712(2) 1.1666(4) -.5560(3) .0400(9) Uani . . . C C82 -.0311(2) 1.0712(3) -.2601(3) .0395(9) Uani . . . C C102 .1138(3) 1.2898(4) -.5732(4) .0544(14) Uani . . . C H5 .23360 .63860 .22670 .0237 Uiso calc . . H H4 .24740 .68280 -.12860 .0148 Uiso calc . . H H6 .15850 .87230 -.12740 .0158 Uiso calc . . H H7 .26510 .81370 -.30390 .0165 Uiso calc . . H H8 .19400 .99740 -.34930 .0182 Uiso calc . . H H9 .12350 .78170 -.47840 .0200 Uiso calc . . H H10A .03220 .94250 -.53530 .0296 Uiso calc . . H H10B .08440 .89960 -.62740 .0296 Uiso calc . . H H22A .53840 .84680 -.04960 .0273 Uiso calc . . H H22B .49530 .98780 -.05660 .0273 Uiso calc . . H H22C .58350 .96240 .01810 .0273 Uiso calc . . H H23A .52080 .99650 .19520 .0212 Uiso calc . . H H23B .43790 .93440 .22460 .0212 Uiso calc . . H H25 .46720 .65780 .18170 .0304 Uiso calc . . H H26 .54930 .49690 .28330 .0410 Uiso calc . . H H27 .67120 .55630 .41070 .0463 Uiso calc . . H H28 .71080 .77330 .43270 .0460 Uiso calc . . H H29 .63050 .93490 .32970 .0341 Uiso calc . . H H53 .20390 .33700 .12080 .0281 Uiso calc . . H H54 .26500 .14180 .19420 .0289 Uiso calc . . H H551A .51350 .15590 .35570 .0310 Uiso calc . . H H551B .46900 .17150 .46960 .0310 Uiso calc . . H H551C .49670 .03300 .42930 .0310 Uiso calc . . H H56 .43230 .34480 .41360 .0342 Uiso calc . . H H57 .37250 .53890 .33810 .0342 Uiso calc . . H H59 .09790 .63050 -.06830 .0268 Uiso calc . . H H62A .35310 1.15980 -.05620 .0365 Uiso calc . . H H62B .29530 1.21620 -.16400 .0365 Uiso calc . . H H62C .27380 1.25590 -.04140 .0365 Uiso calc . . H H72A .17200 .47100 -.21060 .0381 Uiso calc . . H H72B .09140 .48200 -.30610 .0381 Uiso calc . . H H72C .17810 .40620 -.33030 .0381 Uiso calc . . H H82A -.07440 1.04020 -.32120 .0412 Uiso calc . . H H82B -.03590 1.01470 -.19400 .0412 Uiso calc . . H H82C -.04590 1.15930 -.24060 .0412 Uiso calc . . H H92A .38030 .88700 -.58520 .0334 Uiso calc . . H H92B .38650 .76800 -.49960 .0334 Uiso calc . . H H92C .37840 .74200 -.63160 .0334 Uiso calc . . H H102A .16370 1.30230 -.51690 .0557 Uiso calc . . H H102B .13570 1.29020 -.64870 .0557 Uiso calc . . H H102C .07340 1.36310 -.57100 .0557 Uiso calc . . H H510 -.05210 .67030 -.06100 .0329 Uiso calc . . H H511 -.09700 .83350 .05550 .0322 Uiso calc . . H H512 .00830 .95570 .16580 .0281 Uiso calc . . H H513 .15780 .91490 .15990 .0513 Uiso calc . . 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 S1 .0185(2) .0169(2) .0167(2) -.0010(2) .0043(2) -.0029(2) O61 .0202(7) .0121(7) .0195(7) -.0011(6) .0059(5) -.0020(6) O91 .0206(7) .0186(8) .0187(7) -.0015(6) .0057(5) -.0028(6) O81 .0184(7) .0190(8) .0232(7) .0033(6) .0045(6) -.0029(6) O71 .0235(7) .0150(8) .0190(7) -.0021(6) .0025(6) -.0024(6) O32 .0303(9) .0445(13) .0222(8) .0119(9) .0031(7) -.0102(8) N3 .0213(8) .0190(9) .0213(8) .0042(7) .0061(7) .0007(7) O62 .0404(10) .0177(9) .0468(11) -.0004(8) .0263(9) -.0051(8) O51 .0596(13) .0159(8) .0215(8) .0051(9) .0105(8) -.0011(7) O82 .0361(10) .0198(10) .0520(13) .0022(8) .0052(9) -.0055(9) O55 .0359(10) .0165(9) .0354(10) .0035(7) .0016(8) .0030(7) N2 .0182(8) .0146(8) .0228(8) .0001(7) .0023(7) .0014(7) O92 .0318(9) .0303(10) .0229(8) -.0008(8) .0045(7) -.0093(8) N5 .0382(11) .0132(9) .0197(9) .0052(8) .0073(8) .0016(7) O31 .0182(7) .0223(9) .0362(9) .0043(7) .0052(6) -.0043(8) O72 .0394(10) .0204(9) .0277(9) .0034(8) .0086(7) -.0061(7) C7 .0182(8) .0128(10) .0143(8) -.0001(7) .0026(7) -.0004(7) C5 .0169(9) .0138(9) .0160(8) .0006(7) .0047(7) -.0006(7) C24 .0200(10) .0245(12) .0228(10) .0038(9) .0050(8) .0032(9) O101 .0374(10) .0342(12) .0380(10) .0142(9) .0081(8) .0150(9) C4 .0142(8) .0156(9) .0148(8) .0013(7) .0034(7) .0004(7) C9 .0190(9) .0238(12) .0148(8) .0013(8) .0029(7) -.0006(8) C51 .0211(9) .0143(10) .0178(9) .0024(8) .0038(7) .0019(8) C58 .0183(9) .0149(10) .0178(9) -.0010(7) .0059(7) .0037(8) C2 .0181(8) .0128(9) .0185(8) .0022(8) .0033(7) .0018(8) C3 .0166(9) .0170(10) .0181(9) .0024(7) .0040(7) .0000(8) C8 .0180(9) .0168(10) .0168(9) .0022(8) .0042(7) .0004(8) C71 .0299(11) .0152(10) .0228(10) .0002(9) -.0023(9) -.0035(8) C6 .0164(8) .0123(10) .0152(8) -.0012(7) .0027(6) -.0016(7) C81 .0262(11) .0206(11) .0244(10) .0081(9) -.0003(8) -.0046(9) C53 .0341(12) .0173(11) .0283(11) -.0008(10) -.0006(9) .0003(10) C54 .0384(14) .0149(11) .0312(13) -.0007(10) .0023(10) -.0010(10) C55 .0346(13) .0149(11) .0267(12) .0016(9) .0071(10) .0032(9) C91 .0261(10) .0200(10) .0172(9) .0014(9) .0063(8) .0000(8) O102 .0396(12) .0594(18) .0669(17) .0214(13) .0043(12) -.0016(15) C61 .0257(10) .0139(10) .0188(9) .0017(8) .0052(8) -.0006(8) C52 .0333(12) .0140(10) .0198(10) .0024(9) .0063(9) .0024(8) C25 .0333(13) .0218(12) .0321(12) .0062(10) .0090(10) .0052(10) C511 .0187(10) .0389(16) .0365(13) .0026(10) .0083(9) .0036(12) C59 .0222(10) .0279(13) .0282(11) -.0056(10) .0078(9) -.0070(10) C56 .0476(15) .0198(12) .0318(12) -.0026(13) -.0091(11) .0012(12) C10 .0279(12) .0363(15) .0222(11) .0092(11) -.0016(9) .0027(11) C551 .0307(12) .0294(14) .0322(12) .0064(11) .0093(10) .0070(11) C22 .0260(11) .0217(11) .0318(12) -.0054(9) .0121(9) -.0009(10) C23 .0193(9) .0169(11) .0249(10) -.0010(8) -.0018(8) -.0010(8) C57 .0493(17) .0155(12) .0299(13) -.0010(11) -.0079(12) -.0010(10) C62 .0441(15) .0210(13) .0426(15) -.0100(11) .0217(12) -.0131(12) C29 .0223(10) .0463(16) .0277(11) .0035(12) .0007(8) .0014(13) C513 .0211(9) .0202(12) .0236(10) .0011(9) .0054(8) -.0009(9) C26 .0513(17) .0328(16) .0413(15) .0198(14) .0243(13) .0162(13) C512 .0258(11) .0251(12) .0341(12) .0058(10) .0125(9) .0016(10) C92 .0252(11) .0437(16) .0336(13) -.0032(12) .0114(10) -.0137(12) C510 .0202(11) .0419(17) .0343(13) -.0068(11) .0034(9) -.0048(12) C72 .0509(17) .0169(12) .0405(15) -.0040(12) .0083(13) -.0014(11) C28 .0259(13) .077(3) .0311(14) .0163(16) .0007(10) .0110(16) C27 .0432(16) .063(2) .0332(14) .0293(17) .0168(12) .0227(15) C101 .0427(16) .0455(18) .0304(13) .0228(15) -.0031(12) .0048(13) C82 .0274(12) .0375(17) .0553(17) .0082(12) .0113(12) -.0182(15) C102 .057(2) .039(2) .066(2) .0160(18) .0011(19) .0130(18) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag S1 C5 . . 1.841(2) yes S1 C2 . . 1.765(2) yes O61 C6 . . 1.438(3) no O61 C61 . . 1.358(3) no O91 C9 . . 1.449(3) no O91 C91 . . 1.344(3) no O81 C8 . . 1.437(3) no O81 C81 . . 1.372(3) no O71 C7 . . 1.448(3) no O71 C71 . . 1.364(3) no O32 N3 . . 1.251(3) yes N3 O31 . . 1.253(3) yes N3 C3 . . 1.392(3) yes O62 C61 . . 1.199(3) no O51 C51 . . 1.218(3) no O82 C81 . . 1.195(3) no O55 C55 . . 1.371(3) no O55 C551 . . 1.437(3) no N2 C2 . . 1.336(3) yes N2 C22 . . 1.463(3) yes N2 C23 . . 1.464(3) yes O92 C91 . . 1.202(3) no N5 C51 . . 1.359(3) yes N5 C52 . . 1.430(3) yes O72 C71 . . 1.204(3) no C7 C8 . . 1.526(3) no C7 C6 . . 1.537(3) no C5 C4 . . 1.564(3) no C5 C51 . . 1.569(3) no C5 C58 . . 1.525(3) no C24 C25 . . 1.394(4) no C24 C23 . . 1.508(3) no C24 C29 . . 1.404(3) no O101 C10 . . 1.449(4) no O101 C101 . . 1.340(4) no C4 C3 . . 1.502(3) no C4 C6 . . 1.546(3) no C9 C8 . . 1.536(3) no C9 C10 . . 1.509(3) no C58 C59 . . 1.395(3) no C58 C513 . . 1.386(3) no C2 C3 . . 1.394(3) no C71 C72 . . 1.497(4) no C81 C82 . . 1.495(4) no C53 C54 . . 1.394(4) no C53 C52 . . 1.388(4) no C54 C55 . . 1.390(4) no C55 C56 . . 1.391(4) no C91 C92 . . 1.491(4) no O102 C101 . . 1.203(5) no C61 C62 . . 1.482(4) no C52 C57 . . 1.390(4) no C25 C26 . . 1.395(4) no C511 C512 . . 1.385(4) no C511 C510 . . 1.387(5) no C59 C510 . . 1.394(4) no C56 C57 . . 1.391(4) no C29 C28 . . 1.401(5) no C513 C512 . . 1.395(4) no C26 C27 . . 1.390(5) no C28 C27 . . 1.370(6) no C101 C102 . . 1.487(6) no