#------------------------------------------------------------------------------ #$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $ #$Revision: 481 $ #$URL: svn://www.crystallography.net/cod/cif/2/2000392.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_2000392 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1992 _journal_volume 48 _journal_page_first 2229 _journal_page_last 2231 loop_ _publ_author_name 'Dillen, J.L.M.' 'Roos, H.M.' _chemical_formula_moiety 'C38 H32 O6 S6,C2 H6 O1' _chemical_formula_sum 'C40 H38 O7 S3' _chemical_formula_weight 823.1 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_space_group_name_Hall ? _cell_length_a 12.488(5) _cell_length_b 10.372(5) _cell_length_c 8.335(5) _cell_angle_alpha 84.95(5) _cell_angle_beta 108.74(5) _cell_angle_gamma 98.51(5) _cell_volume 1010.0(10) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 1.35 _exptl_crystal_density_meas ? _exptl_crystal_F_000 430 _exptl_absorpt_coefficient_mu 0.334 _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C(1) .1775 .1739 1.0855 .0360(10) S(1) .0192(7) .4502(7) .7768(8) .0460(10) C(2) .1293(11) .3695(13) .8947(15) .0320(10) C(3) .1017(11) .2718(13) .9817(17) .0370(10) C(4) -.0223(11) .2483(13) .9632(16) .0360(10) C(5) -.0756(12) .3472(14) .8515(14) .0330(10) C(6) -.1955(12) .3593(14) .8019(18) .0420(10) O(1) -.2292(10) .4526(11) .6909(13) .0560(10) C(7) -.2736(13) .2754(13) .8868(19) .070(2) S(2) .4895(7) .1991(8) 1.0487(9) .0670(10) C(8) .3480(13) .1296(16) 1.0242(18) .0560(10) C(9) .2947(13) .2034(13) 1.0876(15) .0330(10) C(10) .3643(12) .3187(15) 1.1762(17) .0490(10) C(11) .4757(16) .3298(17) 1.1610(18) .066(2) C(12) .5821(14) .4304(14) 1.2077(19) .074(2) O(2) .6654(11) .4283(13) 1.1717(16) .0800(10) C(13) .5741(13) .5298(16) 1.3107(19) .078(2) S(3) .1543(7) .1777(7) 1.5623(8) .0470(10) C(14) .1553(14) .2332(15) 1.3621(18) .062(2) C(15) .1651(12) .1404(12) 1.2661(15) .0320(10) C(16) .1546(12) .0216(13) 1.3467(16) .0360(10) C(17) .1573(12) .0188(14) 1.5066(17) .0400(10) C(18) .1494(12) -.0944(15) 1.6310(15) .0560(10) O(3) .1491(12) -.0556(12) 1.7639(13) .0730(10) C(19) .1394(13) -.2248(13) 1.5720(18) .080(2) C(20) -.1699(12) -.1590(13) -1.0910(17) .0410(10) S(4) -.0155(7) -.4519(8) -.7729(9) .0520(10) C(21) -.1312(14) -.3707(15) -.8776(17) .0540(10) C(22) -.0913(12) -.2591(13) -.9843(15) .0350(10) C(23) .0185(13) -.2595(14) -.9679(16) .0450(10) C(24) .0765(13) -.3453(14) -.8607(18) .0420(10) C(25) .1961(15) -.3723(14) -.8052(18) .0510(10) O(4) .2334(11) -.4525(12) -.7113(15) .0760(10) C(26) .2689(12) -.2797(17) -.8689(18) .084(2) S(5) -.4877(8) -.1979(8) -1.0485(10) .0730(10) C(27) -.3549(13) -.1357(15) -1.0245(18) .0570(10) C(28) -.2985(13) -.2045(16) -1.1031(18) .056(2) C(29) -.3723(12) -.3152(13) -1.1656(16) .0390(10) C(30) -.4744(11) -.3248(14) -1.1528(16) .0390(10) C(31) -.5683(10) -.4252(15) -1.2135(16) .0530(10) O(5) -.6503(12) -.4251(16) -1.1755(18) .107(2) C(32) -.5552(12) -.5386(14) -1.3192(18) .063(2) S(6) -.1554(8) -.1779(8) -1.5605(9) .0640(10) C(33) -.1652(11) -.2432(13) -1.3719(15) .0360(10) C(34) -.1638(12) -.1488(14) -1.2696(17) .0510(10) C(35) -.1650(12) -.0161(15) -1.3486(16) .0420(10) C(36) -.1509(13) -.0221(15) -1.5128(18) .0440(10) C(37) -.1492(13) .0798(12) -1.6426(18) .0540(10) O(6) -.1411(11) .0686(11) -1.7851(13) .0630(10) C(38) -.1653(12) .2162(12) -1.5990(14) .0690(10) C(39) .5725(16) .927(2) .407(3) .275(4) C(40) .492(2) .9765(18) .484(3) .275(4) O(7) .4068(14) .8676(17) .484(2) .275(4) H(1) .1455(12) .0847(12) 1.0184(15) .117(3) H(2) .2160(11) .3993(13) .8953(15) .117(3) H(4) -.0639(11) .1694(13) 1.0239(16) .117(3) H(7A) -.2270(13) .2045(13) .9737(19) .117(3) H(7B) -.3445(13) .2256(13) .7915(19) .117(3) H(7C) -.3051(13) .3364(13) .9555(19) .117(3) H(8) .3095(13) .0382(16) .9651(18) .117(3) H(10) .3353(12) .3844(15) 1.2422(17) .117(3) H(13A) .4913(13) .5142(16) 1.3291(19) .117(3) H(13B) .5852(13) .6243(16) 1.2483(19) .117(3) H(13C) .6395(13) .5261(16) 1.4323(19) .117(3) H(14) .1488(14) .3335(15) 1.3175(18) .117(3) H(16) .1445(12) -.0674(13) 1.2822(16) .117(3) H(19A) .1435(13) -.2180(13) 1.4440(18) .117(3) H(19B) .0591(13) -.2789(13) 1.5745(18) .117(3) H(19C) .2085(13) -.2744(13) 1.6539(18) .117(3) H(20) -.1412(12) -.0669(13) -1.0300(17) .117(3) H(21) -.2163(14) -.3948(15) -.8691(17) .117(3) H(23) .0597(13) -.1909(14) -1.0417(16) .117(3) H(26A) .2190(12) -.2115(17) -.9563(18) .117(3) H(26B) .3121(12) -.3289(17) -.9341(18) .117(3) H(26C) .3310(12) -.2278(17) -.7653(18) .117(3) H(27) -.3147(13) -.0495(15) -.9543(18) .117(3) H(29) -.3465(12) -.3899(13) -1.2225(16) .117(3) H(32A) -.4733(12) -.5200(14) -1.3404(18) .117(3) H(32B) -.6221(12) -.5423(14) -1.4396(18) .117(3) H(32C) -.5612(12) -.6308(14) -1.2494(18) .117(3) H(33) -.1715(11) -.3463(13) -1.3378(15) .117(3) H(35) -.1747(12) .0702(15) -1.2935(16) .117(3) H(38A) -.1712(12) .2121(12) -1.4722(14) .117(3) H(38B) -.2425(12) .2463(12) -1.6881(14) .117(3) H(38C) -.0933(12) .2856(12) -1.6064(14) .117(3) H(39A) .6400(16) 1.005(2) .403(3) .275(4) H(39B) .5259(16) .897(2) .281(3) .275(4) H(39C) .6088(16) .846(2) .484(3) .275(4) H(40A) .454(2) 1.0577(18) .409(3) .275(4) H(40B) .537(2) 1.0060(18) .612(3) .275(4) H(41) .3541(14) .9083(17) .542(2) .28(4)