#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010624.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_2010624 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 225 _journal_page_last 226 _publ_section_title ; Leurosine methiodide-methanol-water (1/3/2) ; loop_ _publ_author_name 'Hardouin, Christophe' 'Doris, Eric' 'Rousseau, Bernard' 'Mioskowski, Charles' 'Nierlich, Martine' _chemical_name_common 'Leurosine methiodide-methanol-water (1/3/2)' _chemical_formula_moiety 'C47 H59 I N4 O9 , 3C H3 O H , 2H2 O' _chemical_formula_sum 'C50 H75 I N4 O14' _chemical_formula_weight 1083.04 _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, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' _cell_length_a 9.5567(19) _cell_length_b 20.491(4) _cell_length_c 27.169(5) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5320.5(18) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _exptl_crystal_density_diffrn 1.352 _diffrn_ambient_temperature 123(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 I1 -.3577(3) 1.65982(5) -.03593(4) .1004(9) Uani d P .755(4) A 1 I I2 -.2269(8) 1.6360(2) -.03578(14) .106(3) Uani d P .241(4) B 2 I O3 -.2062(4) 1.4326(2) .12419(17) .0328(11) Uani d . 1 . . O H3A -.2308 1.4211 .1518 .049 Uiso calc R 1 . . H O4' .4984(5) 1.2773(2) .33745(19) .0375(12) Uani d . 1 . . O O4 -.3129(4) 1.3267(2) .06436(17) .0351(11) Uani d . 1 . . O O16 .3840(4) 1.1367(2) .14360(15) .0282(10) Uani d . 1 . . O O22' .3778(5) 1.0197(2) .21295(17) .0362(11) Uani d . 1 . . O O23' .1891(5) 1.0381(2) .16549(16) .0346(11) Uani d . 1 . . O O23 -.0577(6) 1.4712(2) .05166(18) .0496(14) Uani d . 1 . . O O24 -.0651(5) 1.3720(2) .01648(18) .0381(11) Uani d . 1 . . O O26 -.2506(5) 1.2366(3) .0220(2) .0560(16) Uani d . 1 . . O O28 .3328(16) 1.4743(7) .3939(6) .081(5) Uani d . 1 . . O O29 .8775(7) 1.0473(4) .1354(2) .080(2) Uani d . 1 . . O O30 -.4125(8) 1.5118(4) .0816(4) .108(3) Uani d . 1 . . O O31 .0442(17) 1.6789(5) .0085(6) .218(9) Uani d . 1 . . O O32 .7683(12) .8955(5) .0262(4) .135(4) Uani d . 1 . . O N1 .1195(5) 1.3349(2) .10677(18) .0265(11) Uani d . 1 . . N N6' .2726(6) 1.1972(3) .3737(2) .0340(13) Uani d . 1 . . N N9 -.2212(5) 1.3787(3) .2112(2) .0284(12) Uani d . 1 . . N N16' -.0156(5) 1.0795(2) .23463(19) .0260(12) Uani d . 1 . . N H16A -.0262 1.0827 .2033 .031 Uiso calc R 1 . . H C1' .3608(7) 1.1363(3) .2613(2) .0256(13) Uani d . 1 . . C H1'A .3695 1.1059 .2884 .031 Uiso calc R 1 . . H H1'B .4444 1.1321 .2413 .031 Uiso calc R 1 . . H C2' .3568(7) 1.2066(3) .2827(2) .0306(15) Uani d . 1 . . C H2'A .3388 1.2359 .2549 .037 Uiso calc R 1 . . H C2 .0134(6) 1.3717(3) .1349(2) .0250(14) Uani d . 1 . . C H2A .0529 1.4141 .1440 .030 Uiso calc R 1 . . H C3' .4949(7) 1.2243(3) .3022(3) .0328(16) Uani d . 1 . . C H3'A .5725 1.2229 .2787 .039 Uiso calc R 1 . . H C3 -.1243(7) 1.3835(3) .1028(2) .0277(14) Uani d . 1 . . C C4' .5313(7) 1.2118(3) .3529(3) .0369(17) Uani d . 1 . . C C4 -.1993(6) 1.3178(3) .0985(2) .0267(14) Uani d . 1 . . C H4A -.1338 1.2861 .0845 .032 Uiso calc R 1 . . H C5' .4235(7) 1.1769(4) .3841(3) .0394(18) Uani d . 1 . . C H5'A .4439 1.1851 .4185 .047 Uiso calc R 1 . . H H5'B .4322 1.1303 .3786 .047 Uiso calc R 1 . . H C5 -.2539(6) 1.2907(3) .1473(2) .0289(15) Uani d . 1 . . C C6 -.4098(7) 1.3082(4) .1566(3) .0364(17) Uani d . 1 . . C H6A -.4755 1.2939 .1338 .044 Uiso calc R 1 . . H C7' .1783(7) 1.1412(3) .3869(2) .0330(15) Uani d . 1 . . C H7'A .0830 1.1574 .3878 .040 Uiso calc R 1 . . H H7'B .2018 1.1273 .4201 .040 Uiso calc R 1 . . H C7 -.4555(7) 1.3422(4) .1949(3) .0398(17) Uani d . 1 . . C H7A -.5517 1.3463 .1991 .048 Uiso calc R 1 . . H C8' .1809(7) 1.0821(3) .3544(2) .0274(14) Uani d . 1 . . C H8'A .1573 1.0444 .3744 .033 Uiso calc R 1 . . H H8'B .2762 1.0760 .3429 .033 Uiso calc R 1 . . H C8 -.3643(7) 1.3737(3) .2311(3) .0361(16) Uani d . 1 . . C H8A -.3634 1.3485 .2613 .043 Uiso calc R 1 . . H H8B -.3997 1.4170 .2386 .043 Uiso calc R 1 . . H C9' .0843(6) 1.0821(3) .3092(2) .0259(14) Uani d . 1 . . C C10' -.0586(7) 1.0612(3) .3142(2) .0255(14) Uani d . 1 . . C C10 -.1152(7) 1.4033(3) .2460(3) .0348(16) Uani d . 1 . . C H10A -.1389 1.3913 .2795 .042 Uiso calc R 1 . . H H10B -.1082 1.4505 .2440 .042 Uiso calc R 1 . . H C11' -.1405(8) 1.0422(3) .3548(3) .0346(16) Uani d . 1 . . C H11'A -.1028 1.0426 .3864 .042 Uiso calc R 1 . . H C11 .0230(6) 1.3710(3) .2301(3) .0305(15) Uani d . 1 . . C H11A .0579 1.3423 .2557 .037 Uiso calc R 1 . . H H11B .0936 1.4037 .2229 .037 Uiso calc R 1 . . H C12' -.2766(8) 1.0230(3) .3475(3) .0400(18) Uani d . 1 . . C H12'A -.3320 1.0121 .3744 .048 Uiso calc R 1 . . H C12 -.0145(6) 1.3317(3) .1831(2) .0252(14) Uani d . 1 . . C C13' -.3332(7) 1.0196(3) .2998(3) .0378(17) Uani d . 1 . . C H13'A -.4245 1.0051 .2954 .045 Uiso calc R 1 . . H C13 .0776(6) 1.2720(3) .1759(2) .0214(13) Uani d . 1 . . C C14' -.2540(7) 1.0377(3) .2593(3) .0371(17) Uani d . 1 . . C H14'A -.2908 1.0357 .2276 .044 Uiso calc R 1 . . H C14 .0960(5) 1.2177(3) .2053(2) .0188(12) Uani d . 1 . . C H14A .0409 1.2122 .2332 .023 Uiso calc R 1 . . H C15' -.1180(7) 1.0588(3) .2674(2) .0278(14) Uani d . 1 . . C C15 .1972(6) 1.1708(3) .1932(2) .0225(13) Uani d . 1 . . C C16 .2789(6) 1.1808(3) .1511(2) .0257(14) Uani d . 1 . . C C17' .1043(6) 1.0942(3) .2597(2) .0236(13) Uani d . 1 . . C C17 .2575(6) 1.2337(3) .1195(2) .0253(14) Uani d . 1 . . C H17A .3093 1.2379 .0907 .030 Uiso calc R 1 . . H C18' .2323(6) 1.1152(3) .2294(2) .0228(13) Uani d . 1 . . C C18 .1561(6) 1.2800(3) .1321(2) .0213(13) Uani d . 1 . . C C19' .2437(7) 1.2214(3) .3216(2) .0304(15) Uani d . 1 . . C H19'A .2303 1.2683 .3229 .036 Uiso calc R 1 . . H H19'B .1563 1.2023 .3106 .036 Uiso calc R 1 . . H C19 -.1677(7) 1.3154(3) .1923(2) .0286(15) Uani d . 1 . . C H19A -.1734 1.2828 .2187 .034 Uiso calc R 1 . . H C20' .6800(8) 1.2018(4) .3722(3) .049(2) Uani d . 1 . . C H20'A .6881 1.2229 .4041 .059 Uiso calc R 1 . . H H20'B .6956 1.1555 .3770 .059 Uiso calc R 1 . . H C20 -.2441(7) 1.2158(3) .1443(3) .0319(15) Uani d . 1 . . C H20A -.2893 1.2022 .1140 .038 Uiso calc R 1 . . H H20B -.1459 1.2044 .1415 .038 Uiso calc R 1 . . H C21' .7933(8) 1.2282(5) .3386(4) .055(2) Uani d . 1 . . C H21'A .8833 1.2205 .3531 .083 Uiso calc R 1 . . H H21'B .7800 1.2743 .3341 .083 Uiso calc R 1 . . H H21'C .7883 1.2066 .3073 .083 Uiso calc R 1 . . H C21 -.3055(8) 1.1759(4) .1858(3) .0450(19) Uani d . 1 . . C H21A -.2927 1.1304 .1790 .067 Uiso calc R 1 . . H H21B -.4036 1.1852 .1887 .067 Uiso calc R 1 . . H H21C -.2592 1.1869 .2161 .067 Uiso calc R 1 . . H C22' .2786(7) 1.0526(3) .2019(2) .0272(14) Uani d . 1 . . C C22 .2258(7) 1.3693(3) .0783(3) .0350(16) Uani d . 1 . . C H22A .1847 1.4069 .0629 .053 Uiso calc R 1 . . H H22B .2627 1.3407 .0535 .053 Uiso calc R 1 . . H H22C .3000 1.3830 .0998 .053 Uiso calc R 1 . . H C23' .2264(9) .9830(4) .1352(3) .053(2) Uani d . 1 . . C H23'A .1560 .9766 .1104 .079 Uiso calc R 1 . . H H23'B .2329 .9446 .1553 .079 Uiso calc R 1 . . H H23'C .3150 .9910 .1197 .079 Uiso calc R 1 . . H C23 -.0803(8) 1.4065(3) .0517(2) .0349(17) Uani d . 1 . . C C24' .2395(8) 1.2532(4) .4085(3) .0452(19) Uani d . 1 . . C H24'A .2984 1.2898 .4009 .068 Uiso calc R 1 . . H H24'B .2558 1.2397 .4418 .068 Uiso calc R 1 . . H H24'C .1432 1.2656 .4047 .068 Uiso calc R 1 . . H C24 -.0153(13) 1.4978(4) .0050(3) .070(3) Uani d . 1 . . C H24A -.0024 1.5441 .0081 .106 Uiso calc R 1 . . H H24B -.0863 1.4892 -.0191 .106 Uiso calc R 1 . . H H24C .0710 1.4779 -.0051 .106 Uiso calc R 1 . . H C25 .4345(7) 1.1280(3) .0949(2) .0321(15) Uani d . 1 . . C H25A .5079 1.0960 .0950 .048 Uiso calc R 1 . . H H25B .4703 1.1687 .0828 .048 Uiso calc R 1 . . H H25C .3596 1.1134 .0741 .048 Uiso calc R 1 . . H C26 -.3224(8) 1.2841(4) .0260(3) .0438(19) Uani d . 1 . . C C27 -.4343(8) 1.3036(5) -.0087(3) .061(3) Uani d . 1 . . C H27A -.4785 1.3428 .0030 .092 Uiso calc R 1 . . H H27B -.5025 1.2693 -.0109 .092 Uiso calc R 1 . . H H27C -.3945 1.3113 -.0406 .092 Uiso calc R 1 . . H C28 .3893(17) 1.4277(6) .3569(7) .131(6) Uani d . 1 . . C C29 .9269(16) 1.0763(8) .0885(5) .116(5) Uani d . 1 . . C C30 -.4594(16) 1.4906(6) .0397(4) .101(4) Uani d . 1 . . C 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 I1 .210(2) .0504(6) .0410(5) -.0262(9) .0166(7) -.0050(4) I2 .172(6) .084(3) .062(2) -.030(3) -.025(2) -.0045(19) O3 .039(3) .024(2) .036(3) .0077(19) -.006(2) -.003(2) O4' .043(3) .022(2) .047(3) .000(2) -.014(2) -.002(2) O4 .033(3) .037(3) .035(3) .007(2) -.010(2) -.015(2) O16 .028(2) .034(2) .022(2) .0095(19) .0041(18) .0049(19) O22' .050(3) .026(2) .033(3) .008(2) .007(2) .002(2) O23' .042(3) .029(2) .032(3) -.002(2) .003(2) -.010(2) O23 .090(4) .026(3) .032(3) -.009(3) -.010(3) .005(2) O24 .057(3) .031(3) .026(3) -.003(2) -.006(2) .002(2) O26 .046(3) .057(4) .065(4) -.006(3) -.003(3) -.037(3) O28 .091(11) .057(9) .095(12) .030(8) -.032(9) -.004(8) O29 .072(4) .136(6) .032(3) .009(4) -.005(3) -.012(4) O30 .090(5) .069(5) .163(9) .032(4) -.078(5) -.043(5) O31 .291(16) .079(7) .286(18) .001(8) .215(15) .007(9) O32 .159(8) .122(8) .125(9) -.026(7) -.019(7) .036(7) N1 .031(3) .024(3) .025(3) -.004(2) .000(2) .002(2) N6' .049(4) .032(3) .022(3) .004(3) -.003(3) -.004(2) N9 .030(3) .025(3) .031(3) .001(2) .001(2) -.008(2) N16' .031(3) .025(3) .022(3) -.002(2) -.002(2) .006(2) C1' .034(4) .024(3) .018(3) -.001(3) .002(3) .002(2) C2' .034(4) .025(3) .032(4) -.004(3) -.001(3) .003(3) C2 .028(3) .022(3) .025(3) .001(3) -.005(3) .001(3) C3' .033(4) .028(3) .038(4) .002(3) .003(3) -.008(3) C3 .035(4) .021(3) .027(3) .000(3) -.011(3) -.003(3) C4' .046(4) .026(4) .038(4) .004(3) -.015(3) -.005(3) C4 .021(3) .025(3) .034(4) .004(2) -.007(3) -.004(3) C5' .044(4) .037(4) .037(4) .007(3) -.017(3) .000(3) C5 .027(4) .030(4) .030(4) -.002(3) -.009(3) -.009(3) C6 .026(4) .038(4) .046(4) .005(3) -.004(3) .000(3) C7' .043(4) .032(4) .023(3) -.002(3) .002(3) -.003(3) C7 .026(4) .041(4) .052(5) .009(3) .001(3) -.001(4) C8' .037(4) .018(3) .027(3) -.002(3) .003(3) .003(3) C8 .028(4) .032(4) .048(4) .008(3) .002(3) -.009(3) C9' .032(4) .021(3) .024(3) .005(3) -.005(3) .003(3) C10' .033(4) .019(3) .024(3) .000(3) .002(3) .002(3) C10 .042(4) .026(3) .037(4) -.002(3) -.003(3) -.003(3) C11' .046(5) .028(3) .030(4) .009(3) .008(3) .008(3) C11 .031(4) .026(3) .034(4) .008(3) -.003(3) -.001(3) C12' .042(5) .030(4) .048(5) .009(3) .011(3) .020(3) C12 .029(4) .022(3) .024(3) -.002(3) -.003(3) -.005(3) C13' .030(4) .030(4) .054(5) -.001(3) .008(3) .012(3) C13 .019(3) .025(3) .021(3) -.002(2) -.001(2) -.005(3) C14' .043(4) .030(4) .039(4) -.002(3) -.006(3) .007(3) C14 .016(3) .021(3) .019(3) -.005(2) .004(2) -.004(2) C15' .035(4) .018(3) .030(3) -.002(3) .005(3) .002(3) C15 .028(3) .020(3) .020(3) -.002(2) -.001(3) .004(3) C16 .030(4) .026(3) .021(3) -.002(3) -.001(3) .002(3) C17' .025(3) .021(3) .025(3) .000(2) .005(3) -.002(3) C17 .025(3) .030(3) .021(3) -.002(3) .002(3) .007(3) C18' .032(4) .014(3) .022(3) .001(2) -.004(3) .001(2) C18 .030(3) .014(3) .020(3) -.003(2) -.007(3) .004(2) C19' .037(4) .022(3) .031(4) .004(3) -.006(3) -.005(3) C19 .031(4) .022(3) .033(4) .000(3) .001(3) -.006(3) C20' .051(5) .036(4) .061(5) .004(3) -.025(4) -.010(4) C20 .024(4) .026(3) .046(4) -.005(3) -.002(3) -.008(3) C21' .038(5) .056(5) .071(6) .008(4) -.007(4) -.007(5) C21 .050(5) .034(4) .051(5) -.014(3) -.008(4) .003(4) C22' .037(4) .023(3) .022(3) .002(3) .008(3) .003(3) C22 .050(4) .028(3) .027(4) -.013(3) .008(3) .002(3) C23' .083(6) .038(4) .037(4) -.003(4) .006(4) -.024(4) C23 .055(5) .023(3) .026(4) .003(3) -.017(3) .000(3) C24' .060(5) .039(4) .036(4) .003(4) -.001(4) -.008(3) C24 .138(9) .045(5) .028(4) -.021(5) -.007(5) .004(4) C25 .040(4) .034(4) .023(4) .008(3) .005(3) -.002(3) C26 .036(4) .049(5) .046(5) -.009(4) -.006(3) -.019(4) C27 .042(5) .105(8) .037(5) .009(5) -.007(4) -.027(5) C28 .137(11) .045(6) .213(18) .005(7) .072(12) .014(9) C29 .137(12) .137(13) .073(9) .005(9) .004(8) -.030(9) C30 .158(12) .093(8) .052(6) .020(8) -.024(7) -.011(7) 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 I1 O31 4_485 3.516(12) ? I1 O32 4_375 3.759(12) ? I2 O31 . 2.99(2) ? O3 C3 . 1.401(8) ? O3 C23 . 2.370(9) ? O3 C4 . 2.454(7) ? O3 C2 . 2.460(7) ? O3 O23 . 2.554(7) ? O3 N9 . 2.614(7) ? O3 O30 . 2.804(8) ? O3 O4 . 2.897(6) ? O3 C5 . 3.009(8) ? O3 C19 . 3.054(8) ? O3 C8' 3 3.127(7) ? O3 C12 . 3.193(7) ? O4' C4' . 1.442(8) ? O4' C3' . 1.449(8) ? O4 C26 . 1.362(8) ? O4 C4 . 1.440(7) ? O16 C16 . 1.367(7) ? O16 C25 . 1.419(7) ? O22' C22' . 1.201(8) ? O23' C22' . 1.341(8) ? O23' C23' . 1.442(8) ? O23' N16' . 2.842(7) ? O23' O29 1_455 3.095(8) ? O23 C23 . 1.343(8) ? O23 C24 . 1.438(10) ? O24 C23 . 1.198(8) ? O26 C26 . 1.197(9) ? O28 C28 . 1.49(2) ? O28 O29 3_655 2.628(15) ? O28 O32 3_655 2.87(2) ? O29 C29 . 1.483(16) ? O29 O28 3_645 2.628(15) ? O29 N16' 1_655 2.959(8) ? O29 O23' 1_655 3.095(8) ? O29 O32 . 4.423(14) ? O30 C30 . 1.297(13) ? O30 C8' 3 3.162(9) ? O31 O32 4_475 2.792(16) ? O31 I1 4_585 3.516(12) ? O32 O31 4_575 2.792(16) ? O32 O28 3_645 2.87(2) ? O32 I1 4_675 3.759(12) ? N1 C18 . 1.364(7) ? N1 C22 . 1.458(8) ? N1 C2 . 1.476(8) ? N6' C7' . 1.503(9) ? N6' C24' . 1.520(9) ? N6' C5' . 1.527(9) ? N6' C19' . 1.525(9) ? N9 C8 . 1.474(9) ? N9 C19 . 1.485(8) ? N9 C10 . 1.474(9) ? N16' C17' . 1.367(8) ? N16' C15' . 1.390(8) ? N16' C10' . 2.233(8) ? N16' C9' . 2.241(8) ? N16' C18' . 2.484(8) ? N16' C14' . 2.524(9) ? N16' O29 1_455 2.959(8) ? N16' C15 . 2.983(8) ? N16' C22' . 3.000(8) ? N16' C14 . 3.128(7) ? C1' C2' . 1.554(8) ? C1' C18' . 1.564(9) ? C2' C3' . 1.469(10) ? C2' C19' . 1.542(9) ? C2 C12 . 1.567(9) ? C2 C3 . 1.598(8) ? C3' C4' . 1.443(10) ? C3 C23 . 1.525(9) ? C3 C4 . 1.530(9) ? C4' C5' . 1.514(11) ? C4' C20' . 1.528(10) ? C4 C5 . 1.529(10) ? C5 C20 . 1.539(9) ? C5 C6 . 1.554(10) ? C5 C19 . 1.559(9) ? C6 C7 . 1.327(10) ? C7' C8' . 1.500(9) ? C7 C8 . 1.464(10) ? C8' C9' . 1.535(9) ? C8' O3 3_545 3.127(7) ? C8' O30 3_545 3.162(9) ? C9' C17' . 1.381(9) ? C9' C10' . 1.438(9) ? C10' C15' . 1.394(9) ? C10' C11' . 1.408(9) ? C10 C11 . 1.540(9) ? C11' C12' . 1.373(11) ? C11 C12 . 1.551(9) ? C12' C13' . 1.405(11) ? C12 C13 . 1.520(8) ? C12 C19 . 1.522(10) ? C13' C14' . 1.386(10) ? C13 C14 . 1.382(8) ? C13 C18 . 1.415(8) ? C14' C15' . 1.387(10) ? C14 C15 . 1.402(8) ? C15 C16 . 1.400(8) ? C15 C18' . 1.540(8) ? C16 C17 . 1.399(9) ? C17' C18' . 1.537(9) ? C17 C18 . 1.400(9) ? C18' C22' . 1.549(9) ? C20' C21' . 1.517(12) ? C20 C21 . 1.511(10) ? C26 C27 . 1.481(11) ? _cod_database_code 2010624