#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200556.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_2200556 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o834 _journal_page_last o838 _publ_section_title ; A \b-sheet structure formed by C---H...O hydrogen bonds between the thiazole rings and amide bonds of a dimeric desoxazoline ascidiacyclamide analogue ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Asano, Akiko' 'Taniguchi, Taizo' 'Sasaki, Masahiro' 'Hasegawa, Hiroshi' 'Katsuya, Yoshio' 'Doi, Mitsunobu' _chemical_formula_moiety 'C72 H112 N16 O16 S4, 3C3 H7 N O, H2 O' _chemical_formula_sum 'C81 H135 N19 O20 S4' _chemical_formula_iupac 'C72 H112 N16 O16 S4, 3C3 H7 N O, H2 O' _chemical_formula_weight 1823.32 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 11.55630(10) _cell_length_b 9.9957(2) _cell_length_c 42.9208(10) _cell_angle_alpha 90.00 _cell_angle_beta 91.3492(15) _cell_angle_gamma 90.00 _cell_volume 4956.55(16) _cell_formula_units_Z 2 _cell_measurement_temperature 100(2) _exptl_crystal_density_diffrn 1.222 _diffrn_ambient_temperature 100(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 N1 .3244(4) 1.1096(5) .06135(14) .0349(12) Uani d . 1 . . N H1 .3440 1.0266 .0607 .042 Uiso calc R 1 . . H C2 .2624(5) 1.1671(6) .03467(19) .0385(16) Uani d . 1 . . C H2 .2326 1.2546 .0409 .046 Uiso calc R 1 . . H C3 .3359(7) 1.1875(11) .0059(2) .064(3) Uani d . 1 . . C H3 .2868 1.2321 -.0098 .077 Uiso calc R 1 . . H C4 .3744(9) 1.0584(15) -.0079(2) .083(4) Uani d . 1 . . C H4 .3095 .9969 -.0086 .099 Uiso calc R 1 . . H H5 .4340 1.0197 .0056 .099 Uiso calc R 1 . . H C5 .4368(7) 1.2776(13) .0126(4) .098(5) Uani d . 1 . . C H6 .4100 1.3596 .0216 .098 Uiso calc R 1 . . H H7 .4754 1.2968 -.0065 .098 Uiso calc R 1 . . H H8 .4898 1.2344 .0269 .098 Uiso calc R 1 . . H C6 .4221(12) 1.073(2) -.0410(3) .131(8) Uani d . 1 . . C H9 .4452 .9865 -.0485 .131 Uiso calc R 1 . . H H10 .4878 1.1316 -.0404 .131 Uiso calc R 1 . . H H11 .3631 1.1089 -.0547 .131 Uiso calc R 1 . . H C7 .1594(5) 1.0770(6) .02725(13) .0269(12) Uani d . 1 . . C O8 .1611(4) .9568(4) .03542(9) .0294(9) Uani d . 1 . . O N9 .0721(4) 1.1309(5) .01103(11) .0255(10) Uani d . 1 . . N H12 .0750 1.2142 .0061 .031 Uiso calc R 1 . . H C10 -.0278(5) 1.0527(6) .00139(13) .0249(11) Uani d . 1 . . C H13 -.0019 .9845 -.0133 .030 Uiso calc R 1 . . H C11 -.1147(5) 1.1446(6) -.01612(13) .0293(12) Uani d . 1 . . C H14 -.0757 1.1848 -.0339 .035 Uiso calc R 1 . . H O12 -.1452(4) 1.2483(4) .00487(10) .0307(9) Uani d . 1 . . O H15 -.1543 1.3181 -.0050 .031 Uiso d . 1 . . H C13 -.2232(6) 1.0727(8) -.02822(16) .0407(15) Uani d . 1 . . C H16 -.2734 1.1356 -.0386 .041 Uiso calc R 1 . . H H17 -.2626 1.0333 -.0110 .041 Uiso calc R 1 . . H H18 -.2017 1.0038 -.0426 .041 Uiso calc R 1 . . H C14 -.0847(4) .9809(5) .02840(11) .0191(10) Uani d . 1 . . C O15 -.1202(3) .8648(4) .02536(9) .0260(8) Uani d . 1 . . O N16 -.0972(4) 1.0524(5) .05514(10) .0213(9) Uani d . 1 . . N H19 -.0683 1.1315 .0566 .026 Uiso calc R 1 . . H C17 -.1592(4) .9960(6) .08137(12) .0246(11) Uani d . 1 . . C H20 -.1771 .9033 .0756 .030 Uiso calc R 1 . . H C18 -.2759(6) 1.0641(8) .08651(16) .0419(17) Uani d . 1 . . C H21 -.3079 1.0281 .1057 .050 Uiso calc R 1 . . H C19 -.3589(7) 1.0274(16) .05931(18) .076(4) Uani d . 1 . . C H22 -.3638 .9318 .0575 .076 Uiso calc R 1 . . H H23 -.3303 1.0641 .0403 .076 Uiso calc R 1 . . H H24 -.4342 1.0634 .0631 .076 Uiso calc R 1 . . H C20 -.2637(11) 1.2135(11) .0902(3) .082(4) Uani d . 1 . . C H25 -.3386 1.2523 .0933 .082 Uiso calc R 1 . . H H26 -.2306 1.2506 .0718 .082 Uiso calc R 1 . . H H27 -.2143 1.2326 .1080 .082 Uiso calc R 1 . . H C21 -.0809(5) .9882(6) .11003(12) .0258(11) Uani d . 1 . . C N22 -.1183(5) .9611(6) .13760(11) .0347(12) Uani d . 1 . . N C23 -.0259(6) .9436(10) .15802(14) .0458(19) Uani d . 1 . . C C24 .0797(6) .9600(10) .14601(14) .049(2) Uani d . 1 . . C H28 .1491 .9524 .1573 .059 Uiso calc R 1 . . H S25 .06873(13) .9967(2) .10733(3) .0381(4) Uani d . 1 . . S C26 -.0474(7) .9103(12) .19168(16) .058(3) Uani d . 1 . . C O27 .0363(5) .8948(10) .20993(11) .078(3) Uani d . 1 . . O N28 -.1567(6) .9076(10) .20027(13) .060(2) Uani d . 1 . . N H29 -.2103 .9148 .1861 .072 Uiso calc R 1 . . H C29 -.1899(8) .8931(14) .23256(16) .068(3) Uani d . 1 . . C H30 -.1242 .8550 .2444 .081 Uiso calc R 1 . . H C30 -.2200(12) 1.0276(17) .2470(2) .090(4) Uani d . 1 . . C H31 -.2769 1.0735 .2335 .107 Uiso calc R 1 . . H C31 -.268(3) 1.014(3) .2795(3) .190(12) Uani d . 1 . . C H32 -.3336 .9554 .2789 .190 Uiso calc R 1 . . H H33 -.2911 1.1006 .2868 .190 Uiso calc R 1 . . H H34 -.2092 .9782 .2933 .190 Uiso calc R 1 . . H C32 -.113(2) 1.120(3) .2523(5) .154(9) Uani d . 1 . . C H35 -.0467 1.0688 .2600 .184 Uiso calc R 1 . . H H36 -.0926 1.1648 .2332 .184 Uiso calc R 1 . . H C33 -.152(2) 1.220(3) .2767(5) .164(10) Uani d . 1 . . C H37 -.0993 1.2938 .2775 .164 Uiso calc R 1 . . H H38 -.1534 1.1770 .2967 .164 Uiso calc R 1 . . H H39 -.2283 1.2514 .2712 .164 Uiso calc R 1 . . H C34 -.2928(6) .7976(14) .23504(14) .063(3) Uani d . 1 . . C O35 -.3766(6) .7999(12) .21688(12) .086(3) Uani d . 1 . . O N36 -.2840(6) .7119(10) .25932(14) .057(2) Uani d . 1 . . N H40 -.2183 .7044 .2690 .069 Uiso calc R 1 . . H C37 -.3803(7) .6318(12) .26982(19) .060(2) Uani d . 1 . . C H41 -.4528 .6735 .2626 .072 Uiso calc R 1 . . H C38 -.3758(11) .4933(18) .2577(3) .104(5) Uani d . 1 . . C H42 -.2986 .4561 .2619 .125 Uiso calc R 1 . . H O39 -.3963(12) .502(2) .2235(3) .178(8) Uani d . 1 . . O H43 -.3677 .4321 .2158 .178 Uiso d . 1 . . H C40 -.4656(13) .4025(16) .2717(4) .103(5) Uani d . 1 . . C H44 -.4573 .3137 .2636 .103 Uiso calc R 1 . . H H45 -.5417 .4355 .2666 .103 Uiso calc R 1 . . H H46 -.4549 .4006 .2940 .103 Uiso calc R 1 . . H C41 -.3747(6) .6354(9) .30591(17) .0479(18) Uani d . 1 . . C O42 -.2819(5) .6183(10) .31941(14) .072(2) Uani d . 1 . . O N43 -.4729(5) .6618(7) .31967(13) .0444(15) Uani d . 1 . . N H47 -.5352 .6729 .3086 .053 Uiso calc R 1 . . H C44 -.4762(8) .6724(9) .35366(17) .0501(19) Uani d . 1 B . C H48 -.4072 .6265 .3620 .060 Uiso calc R 1 . . H C45 -.5805(19) .604(2) .3679(4) .146(10) Uani d . 1 . . C H49 -.6458 .6165 .3532 .175 Uiso calc R 1 A 1 H C46 -.5503(18) .4379(15) .3683(4) .112(5) Uani d . 1 B . C H50 -.6153 .3896 .3761 .112 Uiso calc R 1 . . H H51 -.4835 .4217 .3815 .112 Uiso calc R 1 . . H H52 -.5348 .4085 .3475 .112 Uiso calc R 1 . . H C47 -.620(2) .624(2) .3957(4) .091(7) Uani d P .59(3) B 1 C H53 -.6914 .5748 .3979 .091 Uiso calc PR .59(3) B 1 H H54 -.6347 .7173 .3987 .091 Uiso calc PR .59(3) B 1 H H55 -.5647 .5931 .4110 .091 Uiso calc PR .59(3) B 1 H C47' -.6833(18) .625(2) .3582(4) .043(6) Uani d P .41(3) B 2 C H53' -.7359 .5736 .3703 .043 Uiso calc PR .41(3) B 2 H H54' -.6907 .6001 .3367 .043 Uiso calc PR .41(3) B 2 H H55' -.7010 .7187 .3604 .043 Uiso calc PR .41(3) B 2 H C48 -.4651(6) .8186(8) .36330(15) .0402(15) Uani d . 1 . . C N49 -.4245(5) .8579(6) .39010(13) .0365(12) Uani d . 1 B . N C50 -.4246(6) .9966(8) .39179(17) .0430(16) Uani d . 1 . . C C51 -.4699(10) 1.0608(10) .3665(2) .065(3) Uani d . 1 B . C H56 -.4782 1.1530 .3646 .079 Uiso calc R 1 . . H S52 -.5092(3) .9470(3) .33864(5) .0663(7) Uani d . 1 B . S C53 -.3778(7) 1.0676(8) .42048(17) .0424(16) Uani d . 1 B . C O54 -.3719(7) 1.1901(6) .42159(16) .0681(18) Uani d . 1 . . O N55 -.3467(4) .9860(6) .44366(12) .0350(12) Uani d . 1 . . N H57 -.3637 .9026 .4418 .042 Uiso calc R 1 B . H C56 -.2853(6) 1.0293(8) .47217(16) .0399(16) Uani d . 1 B . C H58 -.2562 1.1203 .4690 .048 Uiso calc R 1 . . H C57 -.3617(9) 1.0291(18) .5011(2) .108(7) Uani d D 1 . . C H59 -.3089 1.0560 .5182 .130 Uiso calc R 1 B . H C58 -.4495(9) 1.1380(18) .4996(3) .113(7) Uani d . 1 B . C H60 -.4152 1.2174 .4913 .113 Uiso calc R 1 . . H H61 -.4766 1.1561 .5202 .113 Uiso calc R 1 . . H H62 -.5134 1.1108 .4864 .113 Uiso calc R 1 . . H C59 -.4137(13) .900(2) .5122(3) .117(6) Uani d D 1 B . C H63 -.4921 .9130 .5193 .140 Uiso calc R 1 . . H H64 -.4132 .8319 .4962 .140 Uiso calc R 1 . . H C60 -.3349(16) .869(2) .5378(3) .133(7) Uani d D 1 . . C H65 -.3572 .7858 .5471 .133 Uiso calc R 1 B . H H66 -.3372 .9388 .5531 .133 Uiso calc R 1 . . H H67 -.2578 .8612 .5301 .133 Uiso calc R 1 . . H C61 -.1829(5) .9363(7) .47664(13) .0286(12) Uani d . 1 . . C O62 -.1861(4) .8190(5) .46723(10) .0353(10) Uani d . 1 B . O N63 -.0903(4) .9887(5) .49189(11) .0283(10) Uani d . 1 B . N H68 -.0894 1.0731 .4959 .034 Uiso calc R 1 . . H C64 .0086(5) .9068(7) .50188(13) .0295(12) Uani d . 1 . . C H69 -.0188 .8345 .5152 .035 Uiso calc R 1 B . H C65 .0916(7) .9958(7) .52100(15) .0425(16) Uani d . 1 B . C H70 .0481 1.0382 .5377 .051 Uiso calc R 1 . . H O66 .1297(4) 1.0984(5) .50017(11) .0390(11) Uani d . 1 . . O H71 .1467 1.1656 .5104 .039 Uiso d . 1 . . H C67 .1921(10) .9200(11) .5357(3) .078(4) Uani d . 1 . . C H72 .2409 .9809 .5472 .078 Uiso calc R 1 B . H H73 .2360 .8782 .5196 .078 Uiso calc R 1 . . H H74 .1633 .8527 .5494 .078 Uiso calc R 1 . . H C68 .0716(5) .8459(6) .47454(12) .0259(12) Uani d . 1 B . C O69 .1223(4) .7369(5) .47813(11) .0394(11) Uani d . 1 . . O N70 .0740(4) .9157(5) .44821(10) .0265(10) Uani d . 1 . . N H75 .0340 .9880 .4466 .032 Uiso calc R 1 B . H C71 .1431(5) .8725(8) .42167(12) .0344(14) Uani d . 1 B . C H76 .1747 .7845 .4272 .041 Uiso calc R 1 . . H C72 .2471(7) .9631(12) .41591(17) .058(2) Uani d . 1 . . C H77 .2873 .9261 .3980 .070 Uiso calc R 1 B . H C73 .3317(8) .9574(19) .4438(2) .091(5) Uani d . 1 B . C H78 .3504 .8658 .4484 .091 Uiso calc R 1 . . H H79 .2967 .9976 .4616 .091 Uiso calc R 1 . . H H80 .4010 1.0052 .4389 .091 Uiso calc R 1 . . H C74 .2152(12) 1.1039(15) .4079(3) .089(4) Uani d . 1 B . C H81 .2842 1.1549 .4045 .089 Uiso calc R 1 . . H H82 .1732 1.1427 .4247 .089 Uiso calc R 1 . . H H83 .1676 1.1047 .3892 .089 Uiso calc R 1 . . H C75 .0653(6) .8511(8) .39358(14) .0383(15) Uani d . 1 . . C N76 .1034(5) .8551(8) .36525(12) .0436(15) Uani d . 1 B . N C77 .0140(7) .8185(12) .34446(16) .058(2) Uani d . 1 . . C C78 -.0874(7) .7822(14) .35704(16) .065(3) Uani d . 1 B . C H84 -.1518 .7508 .3459 .078 Uiso calc R 1 . . H S79 -.07962(16) .8025(3) .39670(4) .0538(6) Uani d . 1 B . S C80 .0395(7) .8194(13) .31066(15) .059(3) Uani d . 1 B . C O81 -.0342(5) .7849(12) .29068(12) .085(3) Uani d . 1 . . O N82 .1460(5) .8616(10) .30400(13) .0545(19) Uani d . 1 . . N H85 .1942 .8718 .3194 .065 Uiso calc R 1 B . H C83 .1875(7) .8919(11) .27283(15) .055(2) Uani d . 1 B . C H86 .1206 .9028 .2586 .066 Uiso calc R 1 . . H C84 .2555(9) 1.0218(13) .2737(2) .068(3) Uani d . 1 . . C H87 .3190 1.0099 .2890 .081 Uiso calc R 1 B . H C85 .3103(12) 1.0470(15) .2422(2) .085(4) Uani d . 1 B . C H88 .3560 .9709 .2366 .085 Uiso calc R 1 . . H H89 .3590 1.1248 .2436 .085 Uiso calc R 1 . . H H90 .2506 1.0613 .2267 .085 Uiso calc R 1 . . H C86 .1853(14) 1.1412(14) .2844(3) .090(4) Uani d . 1 B . C H91 .1501 1.1839 .2662 .108 Uiso calc R 1 . . H H92 .1232 1.1092 .2973 .108 Uiso calc R 1 . . H C87 .252(2) 1.242(2) .3020(5) .148(8) Uani d . 1 . . C H93 .2015 1.3123 .3083 .148 Uiso calc R 1 B . H H94 .3113 1.2776 .2891 .148 Uiso calc R 1 . . H H95 .2872 1.2006 .3201 .148 Uiso calc R 1 . . H C88 .2607(6) .7785(11) .26133(16) .051(2) Uani d . 1 . . C O89 .3421(5) .7322(9) .27728(12) .068(2) Uani d . 1 B . O N90 .2366(6) .7350(9) .23214(14) .0521(17) Uani d . 1 B . N H96 .1754 .7650 .2228 .062 Uiso calc R 1 . . H C91 .3088(9) .6393(10) .21548(18) .055(2) Uani d . 1 . . C H97 .3847 .6309 .2259 .066 Uiso calc R 1 B . H C92 .2474(17) .5002(15) .2137(4) .114(5) Uani d . 1 B . C H98 .1715 .5146 .2036 .136 Uiso calc R 1 . . H O93 .2280(13) .4456(14) .2422(3) .138(5) Uani d . 1 . . O H99 .1639 .4762 .2481 .138 Uiso d . 1 . . H C94 .3128(19) .4040(14) .1932(4) .122(6) Uani d . 1 . . C H100 .2722 .3202 .1921 .122 Uiso calc R 1 B . H H101 .3891 .3897 .2019 .122 Uiso calc R 1 . . H H102 .3184 .4410 .1727 .122 Uiso calc R 1 . . H C95 .3219(7) .6934(8) .18265(16) .0446(17) Uani d . 1 B . C O96 .2364(5) .7152(8) .16664(12) .0610(17) Uani d . 1 . . O N97 .4278(5) .7105(7) .17234(12) .0400(13) Uani d . 1 . . N H103 .4864 .6982 .1847 .048 Uiso calc R 1 B . H C98 .4463(7) .7504(8) .13985(17) .0422(16) Uani d . 1 B . C H104 .3809 .7134 .1277 .051 Uiso calc R 1 . . H C99 .5548(9) .6884(10) .1263(3) .066(3) Uani d . 1 . . C H105 .5566 .7173 .1045 .079 Uiso calc R 1 B . H C100 .5456(13) .5367(11) .1257(4) .087(4) Uani d . 1 B . C H106 .4735 .5111 .1158 .087 Uiso calc R 1 . . H H107 .5488 .5030 .1466 .087 Uiso calc R 1 . . H H108 .6086 .5002 .1142 .087 Uiso calc R 1 . . H C101 .6621(11) .7322(12) .1405(3) .078(3) Uani d . 1 B . C H109 .7256 .6894 .1305 .078 Uiso calc R 1 . . H H110 .6635 .7089 .1622 .078 Uiso calc R 1 . . H H111 .6690 .8275 .1384 .078 Uiso calc R 1 . . H C102 .4384(6) .9012(7) .13602(16) .0389(15) Uani d . 1 . . C N103 .3975(5) .9565(6) .11087(12) .0332(11) Uani d . 1 B . N C104 .3992(6) 1.0958(8) .11336(18) .0416(15) Uani d . 1 . . C C105 .4437(9) 1.1431(9) .1407(2) .056(2) Uani d . 1 B . C H112 .4508 1.2332 .1458 .067 Uiso calc R 1 . . H S106 .4849(3) 1.0140(3) .16474(4) .0682(7) Uani d . 1 B . S C107 .3523(5) 1.1810(7) .08709(19) .0393(15) Uani d . 1 B . C O108 .3435(5) 1.3010(6) .08957(17) .0605(16) Uani d . 1 . . O O109 .0104(7) .3136(7) .07110(17) .0718(19) Uani d . 1 . . O C110 .0581(7) .4000(9) .0848(2) .0537(19) Uani d . 1 . . C H113 .1323 .3809 .0924 .064 Uiso calc R 1 . . H N111 .0179(8) .5228(8) .0908(2) .070(2) Uani d . 1 . . N C112 -.0943(15) .5616(18) .0788(4) .148(10) Uani d . 1 . . C H114 -.1109 .6514 .0852 .148 Uiso calc R 1 . . H H115 -.1519 .5021 .0866 .148 Uiso calc R 1 . . H H116 -.0951 .5573 .0564 .148 Uiso calc R 1 . . H C113 .077(3) .626(2) .1065(4) .183(13) Uani d . 1 . . C H117 .0268 .7024 .1079 .183 Uiso calc R 1 . . H H118 .1444 .6498 .0952 .183 Uiso calc R 1 . . H H119 .0991 .5965 .1270 .183 Uiso calc R 1 . . H O114 -.0518(10) 1.1520(12) .4231(3) .118(4) Uani d . 1 . . O C115 -.107(2) 1.189(2) .4000(5) .153(10) Uani d . 1 . . C H120 -.1727 1.1460 .3921 .184 Uiso calc R 1 . . H N116 -.058(2) 1.311(3) .3859(6) .179(8) Uiso d . 1 . . N C117 .055(2) 1.407(3) .3973(5) .171(11) Uani d . 1 . . C H121 .0620 1.4810 .3832 .171 Uiso calc R 1 . . H H122 .1243 1.3550 .3974 .171 Uiso calc R 1 . . H H123 .0419 1.4407 .4179 .171 Uiso calc R 1 . . H C118 -.130(2) 1.371(4) .3615(6) .180(10) Uiso d . 1 . . C H124 -.0951 1.4532 .3547 .180 Uiso calc R 1 . . H H125 -.2053 1.3899 .3694 .180 Uiso calc R 1 . . H H126 -.1371 1.3107 .3442 .180 Uiso calc R 1 . . H O119 -.3309(14) .317(2) .1859(3) .163(6) Uani d . 1 . . O C120 -.2342(16) .287(2) .1764(4) .120(6) Uani d . 1 . . C H127 -.2267 .2025 .1674 .145 Uiso calc R 1 . . H N121 -.1332(15) .3678(15) .1779(3) .146(7) Uani d . 1 . . N C122 -.140(2) .509(3) .1937(6) .160(9) Uani d . 1 . . C H128 -.0671 .5550 .1915 .160 Uiso calc R 1 . . H H129 -.1551 .4988 .2155 .160 Uiso calc R 1 . . H H130 -.2004 .5609 .1840 .160 Uiso calc R 1 . . H C123 -.0247(19) .313(2) .1639(4) .152(9) Uani d . 1 . . C H131 .0331 .3820 .1635 .152 Uiso calc R 1 . . H H132 -.0414 .2829 .1431 .152 Uiso calc R 1 . . H H133 .0035 .2395 .1763 .152 Uiso calc R 1 . . H O124 .0280(14) .5350(18) .2669(4) .178(7) Uani d . 1 . . O H134 .0030 .4891 .2830 .214 Uiso d . 1 . . H H135 .0125 .6103 .2752 .214 Uiso d . 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 N1 .018(3) .024(3) .063(3) .0003(19) -.010(2) .002(2) C2 .012(3) .025(3) .078(5) .001(2) -.005(3) .016(3) C3 .024(4) .084(7) .086(6) .009(4) .004(4) .052(5) C4 .050(5) .144(12) .055(5) .033(6) .018(4) .054(6) C5 .020(4) .099(9) .176(12) .001(4) .005(5) .094(9) C6 .079(8) .26(2) .059(6) .049(11) .024(5) .067(10) C7 .023(3) .025(3) .033(3) .002(2) .002(2) .002(2) O8 .033(2) .023(2) .0318(19) .0022(17) -.0059(16) .0022(16) N9 .020(2) .019(2) .037(2) .0024(18) -.0004(18) .0047(19) C10 .026(3) .021(3) .027(2) -.002(2) -.003(2) .004(2) C11 .031(3) .027(3) .030(3) .002(2) -.007(2) .006(2) O12 .030(2) .025(2) .036(2) .0048(17) -.0040(16) .0064(17) C13 .037(4) .043(4) .041(3) -.004(3) -.019(3) .005(3) C14 .012(2) .020(3) .026(2) -.0016(19) -.0057(17) .0003(19) O15 .025(2) .0220(19) .0310(19) -.0024(15) -.0034(15) -.0010(15) N16 .020(2) .020(2) .024(2) -.0040(17) .0002(16) .0005(17) C17 .018(3) .030(3) .026(2) -.002(2) -.0015(19) .000(2) C18 .029(3) .061(5) .036(3) .015(3) .006(2) .011(3) C19 .033(4) .155(12) .040(4) .025(6) -.001(3) .003(6) C20 .088(8) .063(6) .097(7) .042(6) .042(6) .012(6) C21 .021(3) .032(3) .024(2) .006(2) -.0037(19) -.006(2) N22 .028(3) .050(3) .025(2) .007(2) -.0045(18) -.004(2) C23 .033(4) .080(6) .024(3) .014(3) -.013(2) -.009(3) C24 .031(4) .092(6) .024(3) .013(4) -.015(2) -.003(3) S25 .0204(7) .0655(11) .0281(7) .0063(7) -.0055(5) -.0034(7) C26 .038(4) .110(8) .026(3) .019(5) -.008(3) -.003(4) O27 .043(3) .169(8) .023(2) .028(4) -.0080(19) .001(3) N28 .043(4) .116(7) .022(3) .009(4) -.004(2) .002(3) C29 .048(5) .132(10) .023(3) .000(5) -.004(3) -.001(4) C30 .095(8) .127(11) .047(5) .007(8) .005(5) -.011(6) C31 .37(4) .146(17) .055(7) -.01(2) .083(14) -.026(10) C32 .155(19) .20(3) .106(12) .005(19) -.016(12) -.024(16) C33 .17(2) .21(3) .115(14) .00(2) -.002(13) -.023(17) C34 .032(4) .139(9) .018(3) .000(5) -.001(2) -.013(4) O35 .047(4) .180(9) .031(2) -.011(5) -.009(2) -.010(4) N36 .030(3) .104(6) .038(3) .006(3) .000(2) -.007(4) C37 .038(4) .097(7) .044(4) -.002(4) -.002(3) -.023(5) C38 .075(7) .132(12) .105(9) .000(8) .026(6) -.072(10) O39 .151(10) .27(2) .115(8) -.080(12) .054(7) -.131(12) C40 .093(9) .102(10) .116(10) -.001(8) .006(7) -.062(9) C41 .034(4) .067(5) .043(4) -.007(3) -.002(3) -.011(4) O42 .032(3) .123(6) .060(3) -.004(3) -.007(2) -.004(4) N43 .031(3) .065(4) .038(3) -.001(3) -.003(2) -.019(3) C44 .058(5) .059(5) .033(3) -.011(4) .003(3) -.011(3) C45 .178(18) .144(14) .121(11) -.114(14) .107(13) -.097(11) C46 .172(16) .066(8) .098(9) -.011(9) -.037(10) .003(7) C47 .14(2) .073(13) .063(11) -.022(13) .009(11) .001(9) C47' .043(12) .044(10) .045(9) -.001(8) .014(7) -.001(7) C48 .034(4) .052(4) .034(3) .003(3) -.005(2) -.004(3) N49 .030(3) .042(3) .037(3) .000(2) -.005(2) -.006(2) C50 .044(4) .041(4) .044(3) .005(3) -.006(3) -.004(3) C51 .098(8) .046(5) .051(5) .014(5) -.015(5) .000(4) S52 .0941(18) .0644(14) .0392(9) .0167(13) -.0223(10) -.0008(9) C53 .046(4) .036(4) .045(4) .001(3) -.004(3) -.004(3) O54 .102(5) .030(3) .071(4) .000(3) -.015(4) -.004(3) N55 .029(3) .035(3) .041(3) -.003(2) -.008(2) -.009(2) C56 .024(3) .047(4) .048(4) .003(3) -.011(3) -.020(3) C57 .042(5) .23(2) .050(5) .060(9) -.003(4) -.032(8) C58 .034(5) .170(15) .136(11) .018(6) -.004(5) -.112(11) C59 .099(11) .163(17) .090(9) -.026(12) .024(8) -.025(11) C60 .155(15) .172(19) .073(8) .009(15) .035(9) .024(11) C61 .019(3) .040(3) .027(3) -.005(2) -.002(2) -.007(2) O62 .032(2) .037(3) .036(2) -.0063(19) -.0061(17) -.0078(19) N63 .023(2) .032(3) .030(2) -.003(2) -.0024(18) -.004(2) C64 .028(3) .036(3) .024(2) -.005(2) -.005(2) .003(2) C65 .058(4) .034(3) .034(3) -.006(3) -.025(3) .008(3) O66 .034(3) .035(2) .048(3) -.0077(19) -.0114(19) .002(2) C67 .089(8) .057(6) .085(6) .012(5) -.070(6) -.002(5) C68 .014(3) .038(3) .025(2) -.002(2) -.0071(18) .004(2) O69 .028(2) .044(3) .046(2) .007(2) .0051(18) .019(2) N70 .022(2) .034(3) .023(2) .005(2) -.0022(17) .0052(19) C71 .022(3) .059(4) .022(2) .008(3) -.002(2) .002(3) C72 .037(4) .105(8) .034(3) -.023(4) .004(3) -.003(4) C73 .042(5) .189(15) .043(4) -.032(7) -.004(3) -.017(7) C74 .101(9) .095(9) .072(6) -.055(8) .015(6) .003(6) C75 .026(3) .066(5) .023(3) .005(3) -.001(2) .000(3) N76 .028(3) .080(5) .023(2) .004(3) -.0039(19) .001(3) C77 .034(4) .109(8) .029(3) -.003(4) -.009(3) -.003(4) C78 .033(4) .134(9) .028(3) -.005(5) -.006(3) -.012(5) S79 .0296(9) .1023(17) .0296(7) -.0099(10) .0006(6) -.0059(9) C80 .032(4) .119(8) .026(3) .004(4) -.006(2) -.009(4) O81 .047(3) .180(9) .029(2) -.021(5) -.008(2) -.014(4) N82 .032(3) .107(6) .024(2) .002(3) -.005(2) .003(3) C83 .037(4) .103(7) .025(3) .009(4) -.003(3) .001(4) C84 .061(6) .101(8) .041(4) .003(5) -.007(4) .003(5) C85 .092(8) .106(10) .056(5) -.023(7) .001(5) .014(6) C86 .118(11) .077(8) .074(7) .014(7) -.016(7) .006(6) C87 .20(2) .091(12) .147(16) -.010(14) -.001(15) -.018(12) C88 .033(4) .091(7) .029(3) -.004(4) .000(3) .010(4) O89 .042(3) .127(6) .034(2) .019(4) -.006(2) .013(3) N90 .037(3) .090(5) .029(3) -.003(3) .000(2) .002(3) C91 .069(6) .059(5) .038(4) .002(4) .000(3) .003(4) C92 .163(15) .068(8) .112(10) -.016(9) .051(10) .016(8) O93 .164(11) .103(8) .151(10) .026(8) .068(9) .022(8) C94 .183(17) .052(7) .133(12) .012(9) .054(12) .002(8) C95 .051(4) .049(4) .034(3) .004(3) -.002(3) -.008(3) O96 .043(3) .103(5) .037(2) .003(3) -.005(2) -.015(3) N97 .034(3) .053(4) .032(3) -.001(3) -.007(2) -.002(3) C98 .047(4) .040(4) .039(3) .003(3) .000(3) .002(3) C99 .069(6) .050(5) .079(6) .009(4) .035(5) .003(4) C100 .101(9) .046(6) .117(9) .019(5) .043(7) .004(6) C101 .093(8) .064(6) .078(6) .000(6) .025(6) -.007(5) C102 .041(4) .036(4) .040(3) -.004(3) .013(3) -.009(3) N103 .027(3) .032(3) .040(3) .004(2) .000(2) -.005(2) C104 .038(4) .034(4) .054(4) -.001(3) .008(3) -.010(3) C105 .077(6) .043(4) .049(4) .003(4) .002(4) -.017(4) S106 .119(2) .0530(12) .0329(9) -.0009(13) .0008(10) -.0157(9) C107 .019(3) .030(3) .069(4) .000(2) .001(3) -.008(3) O108 .050(3) .029(3) .102(5) .003(2) -.012(3) -.009(3) O109 .088(5) .044(3) .084(4) -.016(3) .005(4) -.030(3) C110 .045(5) .046(5) .070(5) .002(4) -.005(4) -.004(4) N111 .088(6) .043(4) .080(5) -.005(4) .014(4) -.027(4) C112 .143(14) .131(14) .176(16) .102(12) .108(13) .089(13) C113 .36(4) .095(13) .099(11) -.097(18) .010(16) -.043(10) O114 .115(8) .108(8) .133(8) .051(7) .024(6) .053(7) C115 .18(2) .133(16) .151(16) .075(15) .072(15) .067(14) C117 .19(2) .20(3) .129(14) -.10(2) .009(14) -.043(17) O119 .156(12) .219(18) .114(8) .023(13) -.011(8) -.006(11) C120 .110(12) .122(13) .131(13) .017(11) .048(10) -.028(11) N121 .190(14) .115(10) .140(11) -.015(10) .139(12) -.047(9) C122 .18(2) .138(18) .158(18) -.051(17) -.021(16) .047(17) C123 .196(19) .126(14) .133(14) .049(14) -.038(13) -.100(13) O124 .192(13) .159(13) .190(13) -.032(11) .132(11) -.038(11) 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 N1 C107 . 1.348(10) ? N1 C2 . 1.455(9) ? C2 C7 . 1.520(8) ? C2 C3 . 1.528(11) ? C3 C4 . 1.491(19) ? C3 C5 . 1.496(15) ? C4 C6 . 1.544(12) ? C7 O8 . 1.251(8) ? C7 N9 . 1.327(8) ? N9 C10 . 1.446(7) ? C10 C14 . 1.525(7) ? C10 C11 . 1.543(8) ? C11 O12 . 1.424(8) ? C11 C13 . 1.526(9) ? C14 O15 . 1.237(7) ? C14 N16 . 1.363(7) ? N16 C17 . 1.462(7) ? C17 C21 . 1.511(7) ? C17 C18 . 1.531(8) ? C18 C20 . 1.508(15) ? C18 C19 . 1.538(11) ? C21 N22 . 1.297(8) ? C21 S25 . 1.738(6) ? N22 C23 . 1.376(8) ? C23 C24 . 1.346(11) ? C23 C26 . 1.509(10) ? C24 S25 . 1.702(6) ? C26 O27 . 1.240(9) ? C26 N28 . 1.325(11) ? N28 C29 . 1.454(9) ? C29 C30 . 1.52(2) ? C29 C34 . 1.531(15) ? C30 C31 . 1.520(16) ? C30 C32 . 1.55(3) ? C32 C33 . 1.52(3) ? C34 O35 . 1.229(9) ? C34 N36 . 1.351(13) ? N36 C37 . 1.451(13) ? C37 C38 . 1.480(19) ? C37 C41 . 1.549(10) ? C38 O39 . 1.48(2) ? C38 C40 . 1.51(2) ? C41 O42 . 1.219(10) ? C41 N43 . 1.318(10) ? N43 C44 . 1.464(9) ? C44 C48 . 1.523(12) ? C44 C45 . 1.526(14) ? C45 C47' . 1.27(3) ? C45 C47 . 1.30(2) ? C45 C46 . 1.70(3) ? C48 N49 . 1.293(9) ? C48 S52 . 1.733(8) ? N49 C50 . 1.388(11) ? C50 C51 . 1.356(12) ? C50 C53 . 1.511(10) ? C51 S52 . 1.704(10) ? C53 O54 . 1.227(10) ? C53 N55 . 1.329(10) ? N55 C56 . 1.466(8) ? C56 C61 . 1.514(9) ? C56 C57 . 1.542(12) ? C57 C58 . 1.489(19) ? C57 C59 . 1.503(17) ? C59 C60 . 1.443(16) ? C61 O62 . 1.240(8) ? C61 N63 . 1.347(7) ? N63 C64 . 1.463(8) ? C64 C68 . 1.522(8) ? C64 C65 . 1.532(9) ? C65 O66 . 1.437(9) ? C65 C67 . 1.511(10) ? C68 O69 . 1.245(8) ? C68 N70 . 1.329(7) ? N70 C71 . 1.471(7) ? C71 C75 . 1.502(8) ? C71 C72 . 1.530(11) ? C72 C74 . 1.49(2) ? C72 C73 . 1.529(11) ? C75 N76 . 1.304(8) ? C75 S79 . 1.752(7) ? N76 C77 . 1.398(9) ? C77 C78 . 1.351(12) ? C77 C80 . 1.487(9) ? C78 S79 . 1.715(7) ? C80 O81 . 1.243(9) ? C80 N82 . 1.338(11) ? N82 C83 . 1.463(9) ? C83 C88 . 1.504(14) ? C83 C84 . 1.518(16) ? C84 C86 . 1.520(18) ? C84 C85 . 1.526(13) ? C86 C87 . 1.47(2) ? C88 O89 . 1.240(10) ? C88 N90 . 1.349(10) ? N90 C91 . 1.466(12) ? C91 C95 . 1.520(10) ? C91 C92 . 1.562(18) ? C92 O93 . 1.363(18) ? C92 C94 . 1.52(2) ? C95 O96 . 1.210(10) ? C95 N97 . 1.322(10) ? N97 C98 . 1.471(9) ? C98 C102 . 1.519(11) ? C98 C99 . 1.527(11) ? C99 C101 . 1.438(17) ? C99 C100 . 1.520(15) ? C102 N103 . 1.292(10) ? C102 S106 . 1.746(7) ? N103 C104 . 1.397(10) ? C104 C105 . 1.357(11) ? C104 C107 . 1.503(11) ? C105 S106 . 1.711(10) ? C107 O108 . 1.208(9) ? O109 C110 . 1.175(11) ? C110 N111 . 1.339(12) ? N111 C113 . 1.398(18) ? N111 C112 . 1.438(19) ? O114 C115 . 1.23(2) ? C115 N116 . 1.48(4) ? N116 C118 . 1.45(3) ? N116 C117 . 1.68(3) ? O119 C120 . 1.24(2) ? C120 N121 . 1.42(2) ? N121 C123 . 1.51(2) ? N121 C122 . 1.57(3) ?