#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011726.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_2011726 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 95 _journal_page_last 96 _publ_section_title ; Polyether antibiotic CP44,161 ; loop_ _publ_author_name 'Allen, Paul' 'Brimble, Margaret A.' 'Turner, Peter' _chemical_formula_moiety 'C43 H66 O10 , H2 O' _chemical_formula_sum 'C43 H68 O11' _chemical_formula_weight 760.97 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 12.373(2) _cell_length_b 31.939(2) _cell_length_c 11.064(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 4372.3(11) _cell_formula_units_Z 4 _cell_measurement_temperature 294(2) _exptl_crystal_density_diffrn 1.156 _diffrn_ambient_temperature 294(2) 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 O1 .2840(3) -.06781(10) .1497(3) .0754(9) Uani d . 1 . . O H1O .2553 -.0724 .0842 .113 Uiso calc R 1 . . H O2 .3503(3) -.13124(11) .1172(3) .0871(11) Uani d . 1 . . O O3 .3947(3) -.17610(11) .2989(4) .1016(12) Uani d . 1 . . O H3O .3805 -.1710 .2280 .152 Uiso calc R 1 . . H O4 .3378(2) .07699(10) .4618(2) .0585(7) Uani d . 1 . . O H4O .3987 .0730 .4885 .088 Uiso calc R 1 . . H O5 .5290(2) .11810(10) .3052(3) .0741(9) Uani d . 1 . . O O6 .4956(2) .18001(8) .5411(2) .0572(7) Uani d . 1 . . O O7 .5879(2) .18158(9) .7166(3) .0629(8) Uani d . 1 . . O O8 .6581(2) .11512(9) .6746(3) .0639(8) Uani d . 1 . . O O9 .7749(3) .04601(10) .5754(3) .0722(9) Uani d . 1 . . O O10 .6262(3) -.01011(15) .6772(4) .1078(13) Uani d . 1 . . O H10O .5997 .0110 .6474 .162 Uiso calc R 1 . . H O11 .5368(3) .06064(13) .5394(4) .0898(12) Uani d . 1 . . O H11O .584(5) .056(2) .483(6) .135 Uiso d . 1 . . H H12O .571(5) .0827(19) .583(6) .135 Uiso d . 1 . . H C1 .3379(3) -.10128(16) .1846(5) .0650(13) Uani d . 1 . . C C2 .3771(3) -.10044(14) .3102(4) .0600(12) Uani d . 1 . . C C3 .4023(4) -.13976(19) .3616(5) .0783(15) Uani d . 1 . . C C4 .4334(5) -.1436(2) .4812(6) .0942(17) Uani d . 1 . . C C5 .4482(4) -.1078(2) .5452(5) .1002(19) Uani d . 1 . . C H5 .4721 -.1096 .6247 .120 Uiso calc R 1 . . H C6 .4291(4) -.06892(19) .4960(5) .0811(14) Uani d . 1 . . C H6 .4421 -.0452 .5425 .097 Uiso calc R 1 . . H C7 .3907(3) -.06421(15) .3787(4) .0634(12) Uani d . 1 . . C C8 .3739(3) -.02060(14) .3325(5) .0716(14) Uani d . 1 . . C H8A .3858 -.0206 .2459 .086 Uiso calc R 1 . . H H8B .4282 -.0026 .3684 .086 Uiso calc R 1 . . H C9 .2622(3) -.00169(15) .3578(4) .0675(13) Uani d . 1 . . C H9A .2072 -.0205 .3271 .081 Uiso calc R 1 . . H H9B .2523 .0007 .4445 .081 Uiso calc R 1 . . H C10 .2466(3) .04121(13) .3007(4) .0598(11) Uani d . 1 . . C H10 .2485 .0374 .2128 .072 Uiso calc R 1 . . H C11 .3381(3) .07082(13) .3337(4) .0558(11) Uani d . 1 . . C H11 .4060 .0568 .3128 .067 Uiso calc R 1 . . H C12 .3398(4) .11396(14) .2741(4) .0598(11) Uani d . 1 . . C H12 .2774 .1303 .3012 .072 Uiso calc R 1 . . H C13 .4445(4) .13675(14) .3075(4) .0587(11) Uani d . 1 . . C C14 .4373(4) .18231(14) .3379(4) .0623(12) Uani d . 1 . . C H14 .3799 .1942 .2875 .075 Uiso calc R 1 . . H C15 .4005(4) .18652(13) .4697(4) .0588(11) Uani d . 1 . . C H15 .3497 .1638 .4870 .071 Uiso calc R 1 . . H C16 .3445(4) .22809(13) .4991(5) .0722(14) Uani d . 1 . . C H16 .3906 .2511 .4714 .087 Uiso calc R 1 . . H C17 .3304(4) .23179(15) .6342(5) .0790(14) Uani d . 1 . . C H17A .2749 .2122 .6598 .095 Uiso calc R 1 . . H H17B .3051 .2598 .6529 .095 Uiso calc R 1 . . H C18 .4322(4) .22334(14) .7062(4) .0717(13) Uani d . 1 . . C H18 .4847 .2452 .6856 .086 Uiso calc R 1 . . H C19 .4818(3) .18079(14) .6694(4) .0589(12) Uani d . 1 . . C C20 .4177(4) .14440(14) .7127(4) .0587(11) Uani d . 1 . . C H20 .3514 .1392 .6760 .070 Uiso calc R 1 . . H C21 .4486(4) .11930(16) .7988(4) .0694(13) Uani d . 1 . . C H21 .4025 .0982 .8255 .083 Uiso calc R 1 . . H C22 .5569(4) .12416(16) .8544(4) .0693(13) Uani d . 1 . . C H22A .5846 .0969 .8774 .083 Uiso calc R 1 . . H H22B .5511 .1411 .9268 .083 Uiso calc R 1 . . H C23 .6345(4) .14472(16) .7667(4) .0642(13) Uani d . 1 . . C C24 .7433(4) .15703(17) .8192(4) .0796(15) Uani d . 1 . . C H24 .7650 .1353 .8768 .095 Uiso calc R 1 . . H C25 .8166(4) .15393(17) .7098(5) .0822(15) Uani d . 1 . . C H25A .8896 .1467 .7341 .099 Uiso calc R 1 . . H H25B .8186 .1804 .6667 .099 Uiso calc R 1 . . H C26 .7687(3) .11968(16) .6302(4) .0672(13) Uani d . 1 . . C C27 .8246(4) .07725(17) .6497(5) .0750(14) Uani d . 1 . . C H27 .9002 .0800 .6246 .090 Uiso calc R 1 . . H C28 .8228(4) .05802(17) .7734(4) .0778(15) Uani d . 1 . . C H28A .7534 .0624 .8122 .093 Uiso calc R 1 . . H H28B .8792 .0697 .8241 .093 Uiso calc R 1 . . H C29 .8423(4) .01207(18) .7504(5) .0855(16) Uani d . 1 . . C H29A .7985 -.0050 .8039 .103 Uiso calc R 1 . . H H29B .9178 .0051 .7628 .103 Uiso calc R 1 . . H C30 .8097(4) .00509(17) .6178(4) .0751(14) Uani d . 1 . . C C31 .7135(5) -.02399(16) .6043(5) .0828(15) Uani d . 1 . . C H31 .6903 -.0236 .5197 .099 Uiso calc R 1 . . H C32 .7369(5) -.06876(17) .6397(6) .114(2) Uani d . 1 . . C H32A .7497 -.0702 .7252 .171 Uiso calc R 1 . . H H32B .7998 -.0784 .5973 .171 Uiso calc R 1 . . H H32C .6762 -.0861 .6192 .171 Uiso calc R 1 . . H C33 .4489(7) -.1866(2) .5387(7) .154(3) Uani d . 1 . . C H33A .4766 -.1833 .6192 .231 Uiso calc R 1 . . H H33B .4991 -.2026 .4913 .231 Uiso calc R 1 . . H H33C .3808 -.2009 .5418 .231 Uiso calc R 1 . . H C34 .1345(3) .05906(17) .3331(5) .0783(15) Uani d . 1 . . C H34A .1268 .0601 .4194 .117 Uiso calc R 1 . . H H34B .0793 .0414 .2997 .117 Uiso calc R 1 . . H H34C .1275 .0868 .3005 .117 Uiso calc R 1 . . H C35 .3397(4) .11093(18) .1345(4) .0884(16) Uani d . 1 . . C H35A .3487 .1384 .1005 .133 Uiso calc R 1 . . H H35B .2723 .0993 .1076 .133 Uiso calc R 1 . . H H35C .3980 .0932 .1087 .133 Uiso calc R 1 . . H C36 .5412(4) .20660(15) .3090(4) .0786(14) Uani d . 1 . . C H36A .5354 .2347 .3417 .094 Uiso calc R 1 . . H H36B .6018 .1929 .3481 .094 Uiso calc R 1 . . H C37 .5625(6) .2092(2) .1753(5) .126(3) Uani d . 1 . . C H37A .5828 .1821 .1455 .188 Uiso calc R 1 . . H H37B .6199 .2287 .1604 .188 Uiso calc R 1 . . H H37C .4982 .2185 .1345 .188 Uiso calc R 1 . . H C38 .2341(5) .23157(18) .4353(5) .1061(19) Uani d . 1 . . C H38A .1904 .2077 .4557 .159 Uiso calc R 1 . . H H38B .2448 .2324 .3494 .159 Uiso calc R 1 . . H H38C .1982 .2567 .4610 .159 Uiso calc R 1 . . H C39 .4104(5) .22621(18) .8411(5) .1009(19) Uani d . 1 . . C H39A .3858 .2539 .8606 .151 Uiso calc R 1 . . H H39B .4756 .2203 .8848 .151 Uiso calc R 1 . . H H39C .3558 .2062 .8630 .151 Uiso calc R 1 . . H C40 .7479(5) .19898(18) .8837(5) .105(2) Uani d . 1 . . C H40A .7223 .2206 .8306 .158 Uiso calc R 1 . . H H40B .8211 .2049 .9069 .158 Uiso calc R 1 . . H H40C .7031 .1980 .9546 .158 Uiso calc R 1 . . H C41 .7626(4) .13192(17) .4979(4) .0779(14) Uani d . 1 . . C H41A .7220 .1578 .4911 .094 Uiso calc R 1 . . H H41B .7231 .1104 .4545 .094 Uiso calc R 1 . . H C42 .8725(5) .1379(2) .4375(5) .112(2) Uani d . 1 . . C H42A .9148 .1574 .4836 .167 Uiso calc R 1 . . H H42B .8623 .1486 .3572 .167 Uiso calc R 1 . . H H42C .9094 .1115 .4336 .167 Uiso calc R 1 . . H C43 .9039(5) -.00879(19) .5394(6) .111(2) Uani d . 1 . . C H43A .8802 -.0115 .4572 .167 Uiso calc R 1 . . H H43B .9304 -.0353 .5677 .167 Uiso calc R 1 . . H H43C .9606 .0117 .5439 .167 Uiso calc R 1 . . 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 O1 .077(2) .077(2) .072(2) -.004(2) -.0067(19) -.0098(18) O2 .080(2) .086(2) .095(3) .0075(19) -.004(2) -.034(2) O3 .091(3) .076(2) .138(4) .015(2) -.009(3) -.016(3) O4 .0479(15) .0786(19) .0491(18) -.0058(16) -.0069(14) -.0041(15) O5 .0505(18) .079(2) .093(2) -.0057(17) -.0007(19) -.010(2) O6 .0576(18) .0637(17) .0504(18) -.0051(15) .0038(15) -.0011(15) O7 .0591(18) .0708(19) .0588(18) -.0177(16) -.0035(16) -.0020(17) O8 .0454(16) .083(2) .0636(19) -.0072(15) -.0091(16) -.0104(17) O9 .0618(19) .095(2) .0602(19) .0144(19) -.0111(17) -.0059(18) O10 .066(2) .138(4) .120(3) .010(2) -.003(2) .003(3) O11 .057(2) .102(3) .110(3) .009(2) -.023(2) -.029(2) C1 .040(2) .073(3) .082(4) -.007(2) .012(3) -.020(3) C2 .041(2) .070(3) .069(3) -.004(2) -.002(2) -.012(3) C3 .058(3) .092(4) .085(4) .006(3) .005(3) -.010(3) C4 .079(4) .113(5) .091(5) .034(4) .006(4) .000(4) C5 .074(4) .154(6) .072(4) .029(4) -.003(3) .011(4) C6 .062(3) .110(4) .071(3) -.006(3) .004(3) -.019(3) C7 .040(2) .078(3) .072(3) -.008(2) .008(2) -.010(3) C8 .057(3) .071(3) .087(4) -.021(2) .010(3) -.018(3) C9 .049(2) .077(3) .077(3) -.019(2) .010(2) -.017(3) C10 .049(2) .079(3) .052(2) -.011(2) .003(2) -.009(2) C11 .042(2) .068(3) .057(3) -.003(2) .001(2) -.007(2) C12 .049(2) .072(3) .058(3) -.004(2) -.006(2) -.001(2) C13 .055(3) .068(3) .053(3) -.002(2) -.004(2) .005(2) C14 .069(3) .065(3) .053(3) -.011(2) -.005(2) .010(2) C15 .058(3) .058(3) .060(3) -.003(2) -.007(2) .003(2) C16 .083(3) .055(3) .079(4) .007(3) .005(3) .007(3) C17 .080(3) .061(3) .096(4) .005(3) .010(3) -.011(3) C18 .078(3) .061(3) .077(3) -.005(3) .014(3) -.021(3) C19 .053(3) .065(3) .059(3) -.011(2) -.002(2) -.009(2) C20 .053(2) .062(3) .060(3) -.012(2) .006(2) -.006(3) C21 .064(3) .084(3) .061(3) -.015(3) .004(3) .008(3) C22 .068(3) .084(3) .056(3) -.007(3) -.008(3) .005(2) C23 .062(3) .081(3) .050(3) -.008(3) -.007(2) -.010(3) C24 .062(3) .115(4) .062(3) -.022(3) -.015(3) -.006(3) C25 .053(3) .107(4) .086(4) -.018(3) -.008(3) -.008(3) C26 .043(2) .094(3) .064(3) -.006(3) -.005(2) -.006(3) C27 .049(3) .108(4) .068(3) -.002(3) -.008(3) -.009(3) C28 .058(3) .115(4) .060(3) .003(3) -.024(2) .006(3) C29 .067(3) .110(4) .080(4) .015(3) -.021(3) .001(3) C30 .057(3) .098(4) .070(3) .021(3) -.010(3) -.001(3) C31 .075(3) .098(4) .076(4) .008(3) -.013(3) .000(3) C32 .112(5) .099(4) .130(5) .003(4) -.025(5) .011(4) C33 .167(7) .127(5) .168(7) .075(6) .008(6) .045(5) C34 .044(2) .107(4) .084(3) -.007(3) -.005(3) -.001(3) C35 .079(3) .126(4) .060(3) -.030(4) -.011(3) .013(3) C36 .096(3) .081(3) .059(3) -.032(3) .007(3) .006(3) C37 .156(6) .155(6) .066(4) -.064(5) .017(4) .018(4) C38 .102(4) .106(4) .110(5) .036(4) -.023(4) .005(4) C39 .103(4) .112(4) .088(4) -.002(4) .008(4) -.045(3) C40 .097(4) .134(5) .084(4) -.038(4) -.018(4) -.035(4) C41 .072(3) .095(3) .067(3) -.006(3) .000(3) .006(3) C42 .106(5) .138(5) .091(4) -.005(4) .026(4) .020(4) C43 .089(4) .125(5) .119(5) .037(4) .013(4) .003(4) 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 O1 C1 . 1.318(5) ? O1 H1O . .8200 ? O2 C1 . 1.223(5) ? O3 C3 . 1.355(6) ? O3 H3O . .8200 ? O4 C11 . 1.431(5) ? O4 H4O . .8200 ? O5 C13 . 1.204(5) ? O6 C19 . 1.430(5) ? O6 C15 . 1.432(5) ? O7 C19 . 1.413(5) ? O7 C23 . 1.424(6) ? O8 C23 . 1.420(5) ? O8 C26 . 1.462(5) ? O9 C27 . 1.432(5) ? O9 C30 . 1.454(6) ? O10 C31 . 1.419(6) ? O10 H10O . .8200 ? O11 H11O . .87(6) ? O11 H12O . .96(6) ? C1 C2 . 1.473(7) ? C2 C7 . 1.394(6) ? C2 C3 . 1.413(7) ? C3 C4 . 1.384(8) ? C4 C5 . 1.357(8) ? C4 C33 . 1.526(8) ? C5 C6 . 1.376(7) ? C5 H5 . .9300 ? C6 C7 . 1.390(7) ? C6 H6 . .9300 ? C7 C8 . 1.498(6) ? C8 C9 . 1.534(6) ? C8 H8A . .9700 ? C8 H8B . .9700 ? C9 C10 . 1.521(6) ? C9 H9A . .9700 ? C9 H9B . .9700 ? C10 C11 . 1.519(6) ? C10 C34 . 1.543(6) ? C10 H10 . .9800 ? C11 C12 . 1.528(6) ? C11 H11 . .9800 ? C12 C13 . 1.532(6) ? C12 C35 . 1.548(6) ? C12 H12 . .9800 ? C13 C14 . 1.496(6) ? C14 C15 . 1.533(6) ? C14 C36 . 1.535(6) ? C14 H14 . .9800 ? C15 C16 . 1.533(6) ? C15 H15 . .9800 ? C16 C17 . 1.509(7) ? C16 C38 . 1.542(7) ? C16 H16 . .9800 ? C17 C18 . 1.515(7) ? C17 H17A . .9700 ? C17 H17B . .9700 ? C18 C39 . 1.520(7) ? C18 C19 . 1.545(6) ? C18 H18 . .9800 ? C19 C20 . 1.486(6) ? C20 C21 . 1.302(6) ? C20 H20 . .9300 ? C21 C22 . 1.483(6) ? C21 H21 . .9300 ? C22 C23 . 1.515(6) ? C22 H22A . .9700 ? C22 H22B . .9700 ? C23 C24 . 1.517(6) ? C24 C25 . 1.516(7) ? C24 C40 . 1.519(7) ? C24 H24 . .9800 ? C25 C26 . 1.524(6) ? C25 H25A . .9700 ? C25 H25B . .9700 ? C26 C41 . 1.516(7) ? C26 C27 . 1.537(7) ? C27 C28 . 1.501(7) ? C27 H27 . .9800 ? C28 C29 . 1.509(7) ? C28 H28A . .9700 ? C28 H28B . .9700 ? C29 C30 . 1.538(7) ? C29 H29A . .9700 ? C29 H29B . .9700 ? C30 C31 . 1.517(7) ? C30 C43 . 1.519(7) ? C31 C32 . 1.511(7) ? C31 H31 . .9800 ? C32 H32A . .9600 ? C32 H32B . .9600 ? C32 H32C . .9600 ? C33 H33A . .9600 ? C33 H33B . .9600 ? C33 H33C . .9600 ? C34 H34A . .9600 ? C34 H34B . .9600 ? C34 H34C . .9600 ? C35 H35A . .9600 ? C35 H35B . .9600 ? C35 H35C . .9600 ? C36 C37 . 1.506(7) ? C36 H36A . .9700 ? C36 H36B . .9700 ? C37 H37A . .9600 ? C37 H37B . .9600 ? C37 H37C . .9600 ? C38 H38A . .9600 ? C38 H38B . .9600 ? C38 H38C . .9600 ? C39 H39A . .9600 ? C39 H39B . .9600 ? C39 H39C . .9600 ? C40 H40A . .9600 ? C40 H40B . .9600 ? C40 H40C . .9600 ? C41 C42 . 1.527(7) ? C41 H41A . .9700 ? C41 H41B . .9700 ? C42 H42A . .9600 ? C42 H42B . .9600 ? C42 H42C . .9600 ? C43 H43A . .9600 ? C43 H43B . .9600 ? C43 H43C . .9600 ? _cod_database_code 2011726