#------------------------------------------------------------------------------ #$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2005673.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_2005673 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 2932 _journal_page_last 2936 _publ_section_title ;Inclusion of the Main Pheromone Component of Dacus oleae: 1,7-Dioxaspiro[5,5]undecane, in \b-Cyclodextrin ; _chemical_formula_moiety 'C42 H70 O35 , C9 H16 O2 , 9H2 O' _chemical_formula_sum 'C51 H104 O46' _chemical_formula_weight 1453.37 _symmetry_cell_setting monoclinic _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _[local]_cod_cif_authors_sg_H-M 'C 2' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,y,-z' '1/2+x,1/2+y,z' '1/2-x,1/2+y,-z' _cell_length_a 19.368(8) _cell_length_b 24.45(1) _cell_length_c 15.94(1) _cell_angle_alpha 90 _cell_angle_beta 108.72(4) _cell_angle_gamma 90 _cell_volume 7149(12) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.351 _cell_measurement_temperature 293 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C11 1 0.2171(6) 0.1984 0.3135(8) 0.059(6) C21 1 0.1977(5) 0.2279(4) 0.3877(7) 0.056(6) C31 1 0.1193(5) 0.2197(4) 0.3783(7) 0.051(5) C41 1 0.0736(5) 0.2396(4) 0.2877(7) 0.048(5) C51 1 0.0968(5) 0.2123(4) 0.2158(7) 0.054(5) C61 1 0.0586(7) 0.2370(5) 0.1216(8) 0.072(7) O21 1 0.2444(4) 0.2099(3) 0.4735(5) 0.062(4) O31 1 0.1008(4) 0.2494(3) 0.4462(5) 0.067(4) O41 1 -0.0010(3) 0.2256(3) 0.2765(4) 0.048(3) O51 1 0.1735(4) 0.2179(3) 0.2305(5) 0.058(4) O61 1 0.0704(4) 0.2942(4) 0.1226(5) 0.078(5) C12 1 -0.0546(6) 0.2669(4) 0.2481(8) 0.059(6) C22 1 -0.0943(6) 0.2737(4) 0.3133(8) 0.058(6) C32 1 -0.1382(5) 0.2236(4) 0.3167(7) 0.051(5) C42 1 -0.1883(6) 0.2118(4) 0.2229(7) 0.056(6) C52 1 -0.1453(7) 0.2060(5) 0.1604(8) 0.068(7) C62 1 -0.1904(8) 0.1967(7) 0.0626(9) 0.106(10) O22 1 -0.0426(4) 0.2854(3) 0.3995(5) 0.071(4) O32 1 -0.1789(4) 0.2302(3) 0.3757(5) 0.066(4) O42 1 -0.2275(4) 0.1621(3) 0.2269(5) 0.054(4) O52 1 -0.1025(4) 0.2547(3) 0.1618(5) 0.069(4) O62A 0.67 -0.2339(8) 0.2341(7) 0.0220(11) 0.080 O62B 0.33 -0.2497(16) 0.2554(14) 0.053(2) 0.080 C13 1 -0.3030(6) 0.1625(5) 0.1907(7) 0.057(6) C23 1 -0.3340(6) 0.1400(4) 0.2593(8) 0.058(6) C33 1 -0.3112(6) 0.0795(4) 0.2798(7) 0.057(6) C43 1 -0.3348(6) 0.0486(4) 0.1959(7) 0.053(5) C53 1 -0.3060(7) 0.0734(5) 0.1263(7) 0.063(6) C63 1 -0.3288(7) 0.0465(6) 0.0384(7) 0.081(8) O23 1 -0.3122(4) 0.1732(3) 0.3375(5) 0.069(4) O33 1 -0.3439(4) 0.0572(3) 0.3419(5) 0.070(4) O43 1 -0.3055(3) -0.0055(3) 0.2145(4) 0.050(3) O53 1 -0.3270(4) 0.1302(3) 0.1130(5) 0.063(4) O63 1 -0.4039(6) 0.0454(4) -0.0004(7) 0.11(3) C14 1 -0.3533(6) -0.0518(4) 0.1917(7) 0.061(5) C24 1 -0.3359(6) -0.0874(4) 0.2737(7) 0.055(6) C34 1 -0.2596(6) -0.1068(4) 0.2988(6) 0.051(5) C44 1 -0.2479(5) -0.1371(5) 0.2207(6) 0.050(5) C54 1 -0.2720(6) -0.1003(5) 0.1367(6) 0.056(6) C64 1 -0.2741(6) -0.1326(5) 0.0516(7) 0.067(7) O24 1 -0.3508(4) -0.0590(3) 0.3433(5) 0.063(4) O34 1 -0.2442(4) -0.1434(3) 0.3712(4) 0.061(4) O44 1 -0.1726(3) -0.1476(3) 0.2431(4) 0.055(4) O54 1 -0.3444(4) -0.0810(3) 0.1192(4) 0.053(4) O64 1 -0.3257(5) -0.1769(4) 0.0358(5) 0.080(5) C15 1 -0.1500(6) -0.2013(5) 0.2304(7) 0.065(7) C25 1 -0.1005(6) -0.2218(5) 0.3162(8) 0.063(6) C35 1 -0.0288(5) -0.1907(5) 0.3449(6) 0.051(5) C45 1 0.0039(5) -0.1919(5) 0.2707(7) 0.060(6) C55 1 -0.0482(6) -0.1671(6) 0.1892(7) 0.078(9) C65 1 -0.0220(10) -0.1715(7) 0.1062(12) 0.115(6) O25 1 -0.1334(4) -0.2222(3) 0.3829(5) 0.064(4) O35 1 0.0216(4) -0.2142(3) 0.4234(5) 0.069(4) O45 1 0.0699(4) -0.1599(3) 0.2970(5) 0.058(4) O55 1 -0.1152(4) -0.2004(4) 0.1641(5) 0.077(5) O65A 0.66 0.0008(7) -0.2228(6) 0.0920(8) 0.080 O65B 0.34 -0.0705(13) -0.1597(11) 0.0322(16) 0.080 C16 1 0.1348(6) -0.1845(5) 0.2925(7) 0.058(6) C26 1 0.1933(6) -0.1773(4) 0.3824(7) 0.058(6) C36 1 0.2100(6) -0.1164(4) 0.3964(7) 0.055(6) C46 1 0.2306(6) -0.0931(4) 0.3189(7) 0.053(6) C56 1 0.1742(6) -0.1051(6) 0.2304(7) 0.066(7) C66 1 0.1994(8) -0.0942(7) 0.1504(8) 0.101(9) O26 1 0.1716(4) -0.2005(3) 0.4515(5) 0.067(4) O36 1 0.2675(4) -0.1081(3) 0.4768(5) 0.065(4) O46 1 0.2364(4) -0.0354(3) 0.3306(5) 0.059(4) O56 1 0.1561(4) -0.1636(3) 0.2229(5) 0.068(5) O66 1 0.2603(6) -0.1256(5) 0.1547(7) 0.113(4) C17 1 0.3010(5) -0.0077(5) 0.3296(8) 0.066(6) C27 1 0.3287(6) 0.0253(5) 0.4119(7) 0.063(6) C37 1 0.2756(5) 0.0710(4) 0.4104(7) 0.055(5) C47 1 0.2620(5) 0.1039(4) 0.3265(7) 0.052(5) C57 1 0.2381(7) 0.0668(5) 0.2452(7) 0.064(6) C67 1 0.2348(9) 0.0963(7) 0.1573(10) 0.110(5) O27 1 0.3429(4) -0.0060(3) 0.4896(5) 0.070(4) O37 1 0.3036(4) 0.1050(3) 0.4862(5) 0.066(4) O47 1 0.2041(3) 0.1412(2) 0.3227(5) 0.052(3) O57 1 0.2901(4) 0.0231(3) 0.2542(5) 0.074(5) O67 1 0.3069(8) 0.1154(6) 0.1689(9) 0.182(5) OW1 1 0 0.4599(5) 0 0.091(4) OW2 1 -0.0452(5) 0.3687(4) 0.0809(6) 0.086(3) OW3 1 0.3983(6) -0.0825(4) 0.1990(7) 0.115(3) OW4 1 -0.0900(6) 0.3710(5) 0.4774(7) 0.117(3) OW5 0.60 0.4227(7) 0.0286(6) 0.1799(9) 0.100 OW6 0.50 -0.0833(10) 0.6767(8) 0.4564(12) 0.100 OW7 0.50 0.0600(10) 0.6772(8) 0.3779(12) 0.100 OW8 0.42 -0.5 0.1381(14) 0 0.100 OW9 0.60 0.0175(8) 0.4010(7) 0.3422(10) 0.100 OW10 0.40 0.0109(13) 0.5494(11) 0.3584(17) 0.100 OW11 0.50 0.3722(10) 0.1884(8) 0.0687(13) 0.100 OW12 0.45 -0.3456(11) 0.2837(9) 0.0662(13) 0.100 OW13 0.30 -0.0278(17) 0.5877(13) 0.311(2) 0.100 OW14 0.27 0.0035(20) -0.5246(13) 0.471(2) 0.100 OW15 0.30 0.0194(14) 0.5224(13) 0.416(2) 0.100 OW16 0.19 -0.489(3) 0.137(2) -0.066(3) 0.100 C01S 0.25 -0.0609(15) 0.0361(12) 0.053(2) 0.259(9) O111S 0.25 -0.0791(15) -0.0151(12) 0.013(2) 0.259(9) C111S 0.25 -0.0288(15) -0.0339(12) -0.026(2) 0.259(9) C211S 0.25 -0.0272(15) 0.0027(12) -0.099(2) 0.259(9) C311S 0.25 -0.0047(15) 0.0601(12) -0.065(2) 0.259(9) C411S 0.25 -0.0566(15) 0.0805(12) -0.015(2) 0.259(9) O121S 0.25 0.0080(15) 0.0369(12) 0.118(2) 0.259(9) C121S 0.25 0.0159(15) 0.0030(12) 0.189(2) 0.259(9) C221S 0.25 -0.0400(15) 0.0161(12) 0.237(2) 0.259(9) C321S 0.25 -0.1161(15) 0.0146(12) 0.170(2) 0.259(9) C421S 0.25 -0.1214(15) 0.0495(12) 0.092(2) 0.259(9) C01R 0.25 -0.0368(16) 0.0160(11) 0.055(2) 0.238(9) O111R 0.25 -0.0503(16) 0.0710(11) 0.032(2) 0.238(9) C111R 0.25 0.0058(16) 0.0959(11) 0.009(2) 0.238(9) C211R 0.25 0.0137(16) 0.0702(11) -0.071(2) 0.238(9) C311R 0.25 0.0321(16) 0.0100(11) -0.056(2) 0.238(9) C411R 0.25 -0.0268(16) -0.0180(11) -0.023(2) 0.238(9) O121R 0.25 0.0280(16) 0.0079(11) 0.125(2) 0.238(9) C121R 0.25 0.0301(16) 0.0314(11) 0.204(2) 0.238(9) C221R 0.25 -0.0325(16) 0.0108(11) 0.236(2) 0.238(9) C321R 0.25 -0.1045(16) 0.0198(11) 0.163(2) 0.238(9) C421R 0.25 -0.1033(16) -0.0037(11) 0.078(2) 0.238(9) C02S 0.25 0.0093(15) 0.0139(12) 0.5526(19) 0.261(9) O112S 0.25 0.0266(15) 0.0310(12) 0.4783(19) 0.261(9) C112S 0.25 0.0450(15) 0.0865(12) 0.4812(19) 0.261(9) C212S 0.25 0.1112(15) 0.0979(12) 0.5565(19) 0.261(9) C312S 0.25 0.0995(15) 0.0836(12) 0.6434(19) 0.261(9) C412S 0.25 0.0735(15) 0.0229(12) 0.6395(19) 0.261(9) O122S 0.25 -0.0487(15) 0.0434(12) 0.5648(19) 0.261(9) C122S 0.25 -0.1141(15) 0.0386(12) 0.4978(19) 0.261(9) C222S 0.25 -0.1395(15) -0.0216(12) 0.4819(19) 0.261(9) C322S 0.25 -0.0791(15) -0.0553(12) 0.4662(19) 0.261(9) C422S 0.25 -0.0089(15) -0.0469(12) 0.5374(19) 0.261(9) C02R 0.25 0.0189(17) 0.0246(11) 0.546(2) 0.235(9) O112R 0.25 0.0232(17) 0.0814(11) 0.554(2) 0.235(9) C112R 0.25 0.0674(17) 0.1050(11) 0.510(2) 0.235(9) C212R 0.25 0.1435(17) 0.0861(11) 0.547(2) 0.235(9) C312R 0.25 0.1480(17) 0.0245(11) 0.539(2) 0.233(9) C412R 0.25 0.0950(17) -0.0029(11) 0.583(2) 0.235(9) O122R 0.25 -0.0079(17) 0.0074(11) 0.457(2) 0.235(9) C122R 0.25 -0.0779(17) 0.0238(11) 0.412(2) 0.235(9) C222R 0.25 -0.1331(17) 0.0040(11) 0.457(2) 0.235(9) C322R 0.25 -0.1074(17) 0.0227(11) 0.553(2) 0.235(9) C422R 0.25 -0.0308(17) 0.0066(11) 0.598(2) 0.235(9) H11 1 .2731(6) .2053 .3177(8) .080 H21 1 .2068(5) .2712 .3822(7) .080 H31 1 .1089(5) .1768(4) .3858(7) .080 H41 1 .0804(5) .2832(4) .2825(7) .080 H51 1 .0813(5) .1700(4) .2181(7) .080 H61A 1 .0007(7) .2291(5) .1022(8) .080 H61B 1 .0808(7) .2181(5) .0746(8) .080 H12 1 -.0290(6) .3057(4) .2447(8) .080 H22 1 -.1321(6) .3074(4) .2936(8) .080 H32 1 -.1019(5) .1895(4) .3411(7) .080 H42 1 -.2260(6) .2451(4) .1987(7) .080 H52 1 -.1126(7) .1700(5) .1844(8) .080 H62A 1 -.2224(8) .1601(7) .0598(9) .080 H62B 1 -.1523(8) .1899(7) .0269(9) .080 H13 1 -.3214(6) .2039(5) .1726(7) .080 H23 1 -.3927(6) .1417(4) .2327(8) .080 H33 1 -.2526(6) .0771(4) .3093(7) .080 H43 1 -.3936(6) .0485(4) .1705(7) .080 H53 1 -.2476(7) .0680(5) .1530(7) .080 H63A 1 -.3085(7) .0050(6) .0461(7) .080 H63B 1 -.3057(7) .0686(6) -.0049(7) .080 H14 1 -.4095(6) -.0386(4) .1707(7) .080 H24 1 -.3704(6) -.1232(4) .2596(7) .080 H34 1 -.2236(6) -.0719(4) .3170(6) .080 H44 1 -.2791(5) -.1745(5) .2068(6) .080 H54 1 -.2333(6) -.0671(5) .1503(6) .080 H64A 1 -.2206(6) -.1492(5) .0604(7) .080 H64B 1 -.2892(6) -.1053(5) -.0046(7) .080 H15 1 -.1958(6) -.2288(5) .2069(7) .080 H25 1 -.0888(6) -.2642(5) .3072(8) .080 H35 1 -.0394(5) -.1490(5) .3591(6) .080 H45 1 .0161(5) -.2332(5) .2564(7) .080 H55 1 -.0555(6) -.1250(6) .2051(7) .080 H65A 1 .0227(10) -.1428(7) .1226(12) .080 H65B 1 -.0463(10) -.1719(7) .1585(12) .080 H16 1 .1257(6) -.2276(5) .2782(7) .080 H26 1 .2422(6) -.1988(4) .3832(7) .080 H36 1 .1619(6) -.0957(4) .4005(7) .080 H46 1 .2811(6) -.1117(4) .3185(7) .080 H56 1 .1293(6) -.0785(6) .2292(7) .080 H66A 1 .2133(8) -.0514(7) .1499(8) .080 H66B 1 .1555(8) -.1038(7) .0906(8) .080 H17 1 .3423(5) -.0373(5) .3293(8) .080 H27 1 .3804(6) .0425(5) .4133(7) .080 H37 1 .2249(5) .0537(4) .4124(7) .080 H47 1 .3116(5) .1245(4) .3274(7) .080 H57 1 .1842(7) .0531(5) .2415(7) .080 H67A 1 .1978(9) .1306(7) .1455(10) .080 H67B 1 .2171(9) .0681(7) .1024(10) .080 _cod_database_code 2005673