#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/19/2011994.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_2011994 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 653 _journal_page_last 656 _publ_section_title ; Pseudo-symmetry and phase-transition in dimethyl 2,3-bis(tricyclo[3.3.1.1^3,7^]dec-2-ylidene)butanedioate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Bats, Jan W.' 'Grundl, Marc A.' 'Hashmi, A. Stephen K.' _chemical_formula_moiety 'C26 H34 O4' _chemical_formula_sum 'C26 H34 O4' _chemical_formula_weight 410.53 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.5304(15) _cell_length_b 16.005(2) _cell_length_c 39.089(7) _cell_angle_alpha 90 _cell_angle_beta 91.147(12) _cell_angle_gamma 90 _cell_volume 8463(2) _cell_formula_units_Z 16 _cell_measurement_temperature 142(2) _exptl_crystal_density_diffrn 1.289 _diffrn_ambient_temperature 142(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 O1A .13150(15) .45761(13) .52488(5) .0229(5) Uani d . 1 . . O O2A .24499(18) .47883(14) .56611(5) .0302(5) Uani d . 1 . . O O3A .41710(16) .43156(13) .45475(6) .0272(5) Uani d . 1 . . O O4A .34223(18) .51717(14) .49073(6) .0344(5) Uani d . 1 . . O C1A .0747(2) .52467(19) .53962(8) .0277(7) Uani d . 1 . . C H1C .1099 .5777 .5367 .042 Uiso calc R 1 . . H H1B .0660 .5139 .5641 .042 Uiso calc R 1 . . H H1A .0099 .5279 .5281 .042 Uiso calc R 1 . . H C2A .2173(2) .44090(17) .54098(7) .0188(5) Uani d . 1 . . C C3A .2704(2) .36950(17) .52494(7) .0172(5) Uani d . 1 . . C C4A .2835(2) .37739(16) .48669(7) .0165(5) Uani d . 1 . . C C5A .3490(2) .45037(18) .47766(7) .0191(6) Uani d . 1 . . C C6A .4795(3) .5008(2) .44487(9) .0324(7) Uani d . 1 . . C H6C .5209 .5181 .4645 .049 Uiso calc R 1 . . H H6B .4381 .5478 .4373 .049 Uiso calc R 1 . . H H6A .5219 .4834 .4261 .049 Uiso calc R 1 . . H C7A .3051(2) .30718(17) .54436(7) .0167(5) Uani d . 1 . . C C8A .2878(2) .29887(18) .58233(7) .0198(5) Uani d . 1 . . C H8A .2423 .3440 .5901 .024 Uiso calc R 1 . . H C9A .3877(2) .30573(19) .60149(7) .0244(6) Uani d . 1 . . C H9B .4176 .3611 .5971 .029 Uiso calc R 1 . . H H9A .3777 .3003 .6264 .029 Uiso calc R 1 . . H C10A .4567(2) .2367(2) .58936(8) .0262(6) Uani d . 1 . . C H10A .5222 .2417 .6016 .031 Uiso calc R 1 . . H C11A .4105(2) .1515(2) .59730(8) .0292(7) Uani d . 1 . . C H11B .4556 .1062 .5902 .035 Uiso calc R 1 . . H H11A .4005 .1463 .6222 .035 Uiso calc R 1 . . H C12A .3111(2) .1431(2) .57815(8) .0272(6) Uani d . 1 . . C H12A .2810 .0875 .5832 .033 Uiso calc R 1 . . H C13A .3255(2) .15187(18) .53955(8) .0235(6) Uani d . 1 . . C H13B .2610 .1461 .5274 .028 Uiso calc R 1 . . H H13A .3698 .1070 .5315 .028 Uiso calc R 1 . . H C14A .3708(2) .23766(17) .53159(7) .0183(5) Uani d . 1 . . C H14A .3800 .2435 .5064 .022 Uiso calc R 1 . . H C15A .4711(2) .2447(2) .55057(7) .0250(6) Uani d . 1 . . C H15B .5017 .2994 .5454 .030 Uiso calc R 1 . . H H15A .5159 .2001 .5427 .030 Uiso calc R 1 . . H C16A .2424(2) .2126(2) .58948(8) .0253(6) Uani d . 1 . . C H16B .2302 .2070 .6143 .030 Uiso calc R 1 . . H H16A .1782 .2075 .5771 .030 Uiso calc R 1 . . H C17A .2348(2) .33176(17) .46333(7) .0170(5) Uani d . 1 . . C C18A .2384(2) .34582(18) .42472(7) .0196(5) Uani d . 1 . . C H18A .2823 .3943 .4197 .024 Uiso calc R 1 . . H C19A .1334(2) .3631(2) .41108(8) .0254(6) Uani d . 1 . . C H19B .1074 .4143 .4219 .030 Uiso calc R 1 . . H H19A .1347 .3724 .3861 .030 Uiso calc R 1 . . H C20A .0660(2) .2893(2) .41886(8) .0315(7) Uani d . 1 . . C H20A -.0021 .3009 .4097 .038 Uiso calc R 1 . . H C21A .1066(3) .2107(2) .40189(8) .0387(9) Uani d . 1 . . C H21B .1081 .2188 .3768 .046 Uiso calc R 1 . . H H21A .0629 .1626 .4067 .046 Uiso calc R 1 . . H C22A .2111(3) .1927(2) .41571(8) .0344(8) Uani d . 1 . . C H22A .2371 .1410 .4047 .041 Uiso calc R 1 . . H C23A .2075(3) .17976(19) .45476(7) .0276(7) Uani d . 1 . . C H23B .1645 .1316 .4600 .033 Uiso calc R 1 . . H H23A .2747 .1677 .4639 .033 Uiso calc R 1 . . H C24A .1670(2) .25904(17) .47172(7) .0176(5) Uani d . 1 . . C H24A .1651 .2511 .4971 .021 Uiso calc R 1 . . H C25A .0624(2) .2758(2) .45754(8) .0271(6) Uani d . 1 . . C H25B .0190 .2277 .4626 .033 Uiso calc R 1 . . H H25A .0347 .3260 .4686 .033 Uiso calc R 1 . . H C26A .2780(2) .2666(2) .40757(7) .0287(7) Uani d . 1 . . C H26B .2800 .2749 .3825 .034 Uiso calc R 1 . . H H26A .3461 .2551 .4160 .034 Uiso calc R 1 . . H O1B .13418(15) .45020(13) 1.02522(5) .0232(5) Uani d . 1 . . O O2B .24837(18) .47551(14) 1.06626(5) .0327(5) Uani d . 1 . . O O3B .41643(16) .42931(13) .95220(5) .0269(5) Uani d . 1 . . O O4B .34925(18) .51338(14) .99097(6) .0329(5) Uani d . 1 . . O C1B .0747(2) .51446(19) 1.04040(9) .0302(7) Uani d . 1 . . C H1F .1076 .5686 1.0380 .045 Uiso calc R 1 . . H H1E .0662 .5021 1.0647 .045 Uiso calc R 1 . . H H1D .0098 .5163 1.0288 .045 Uiso calc R 1 . . H C2B .2215(2) .43642(17) 1.04123(7) .0198(5) Uani d . 1 . . C C3B .2770(2) .36684(17) 1.02471(7) .0179(5) Uani d . 1 . . C C4B .2872(2) .37494(16) .98630(7) .0166(5) Uani d . 1 . . C C5B .3523(2) .44662(17) .97672(7) .0154(5) Uani d . 1 . . C C6B .4802(2) .4977(2) .94272(8) .0315(7) Uani d . 1 . . C H6F .5256 .5107 .9618 .047 Uiso calc R 1 . . H H6E .4400 .5470 .9372 .047 Uiso calc R 1 . . H H6D .5183 .4817 .9227 .047 Uiso calc R 1 . . H C7B .3151(2) .30552(17) 1.04352(7) .0176(5) Uani d . 1 . . C C8B .2997(2) .29566(19) 1.08167(7) .0213(6) Uani d . 1 . . C H8B .2570 .3419 1.0902 .026 Uiso calc R 1 . . H C9B .4008(2) .2980(2) 1.10024(7) .0264(6) Uani d . 1 . . C H9D .4332 .3525 1.0961 .032 Uiso calc R 1 . . H H9C .3919 .2917 1.1252 .032 Uiso calc R 1 . . H C10B .4654(2) .2276(2) 1.08710(7) .0259(6) Uani d . 1 . . C H10B .5312 .2294 1.0992 .031 Uiso calc R 1 . . H C11B .4163(2) .1433(2) 1.09381(8) .0265(6) Uani d . 1 . . C H11D .4590 .0976 1.0856 .032 Uiso calc R 1 . . H H11C .4071 .1358 1.1187 .032 Uiso calc R 1 . . H C12B .3162(2) .14016(19) 1.07514(7) .0247(6) Uani d . 1 . . C H12B .2837 .0851 1.0795 .030 Uiso calc R 1 . . H C13B .3299(2) .15158(19) 1.03685(7) .0241(6) Uani d . 1 . . C H13D .2649 .1484 1.0249 .029 Uiso calc R 1 . . H H13C .3721 .1061 1.0281 .029 Uiso calc R 1 . . H C14B .3781(2) .23605(18) 1.02948(7) .0198(6) Uani d . 1 . . C H14B .3865 .2434 1.0043 .024 Uiso calc R 1 . . H C15B .4797(2) .2388(2) 1.04833(7) .0268(7) Uani d . 1 . . C H15D .5226 .1938 1.0397 .032 Uiso calc R 1 . . H H15C .5123 .2930 1.0439 .032 Uiso calc R 1 . . H C16B .2501(2) .2114(2) 1.08803(8) .0250(6) Uani d . 1 . . C H16D .1852 .2095 1.0759 .030 Uiso calc R 1 . . H H16C .2389 .2042 1.1128 .030 Uiso calc R 1 . . H C17B .2341(2) .33072(17) .96369(7) .0161(5) Uani d . 1 . . C C18B .2342(2) .34279(17) .92514(6) .0172(5) Uani d . 1 . . C H18B .2828 .3871 .9190 .021 Uiso calc R 1 . . H C19B .1293(2) .36866(19) .91344(7) .0237(6) Uani d . 1 . . C H19D .1111 .4219 .9246 .028 Uiso calc R 1 . . H H19C .1275 .3775 .8884 .028 Uiso calc R 1 . . H C20B .0551(2) .3006(2) .92287(8) .0276(7) Uani d . 1 . . C H20B -.0128 .3177 .9151 .033 Uiso calc R 1 . . H C21B .0834(3) .2187(2) .90546(8) .0335(8) Uani d . 1 . . C H21D .0821 .2262 .8803 .040 Uiso calc R 1 . . H H21C .0352 .1746 .9112 .040 Uiso calc R 1 . . H C22B .1873(3) .1923(2) .91751(8) .0296(7) Uani d . 1 . . C H22B .2054 .1385 .9062 .036 Uiso calc R 1 . . H C23B .1897(2) .18048(18) .95647(7) .0235(6) Uani d . 1 . . C H23D .2568 .1633 .9642 .028 Uiso calc R 1 . . H H23C .1428 .1359 .9629 .028 Uiso calc R 1 . . H C24B .1614(2) .26277(17) .97396(7) .0181(5) Uani d . 1 . . C H24B .1628 .2556 .9994 .022 Uiso calc R 1 . . H C25B .0573(2) .2880(2) .96152(8) .0250(6) Uani d . 1 . . C H25D .0096 .2438 .9677 .030 Uiso calc R 1 . . H H25C .0375 .3404 .9730 .030 Uiso calc R 1 . . H C26B .2615(2) .2595(2) .90794(8) .0258(6) Uani d . 1 . . C H26D .2612 .2667 .8828 .031 Uiso calc R 1 . . H H26C .3287 .2424 .9155 .031 Uiso calc R 1 . . H O1C .13207(15) .29691(13) .27501(5) .0207(4) Uani d . 1 . . O O2C .24646(17) .27304(13) .31621(5) .0276(5) Uani d . 1 . . O O3C .41856(14) .31653(12) .20385(5) .0217(4) Uani d . 1 . . O O4C .34358(17) .23162(13) .24058(5) .0286(5) Uani d . 1 . . O C1C .0734(2) .23280(18) .29032(8) .0248(6) Uani d . 1 . . C H1I .1077 .1791 .2887 .037 Uiso calc R 1 . . H H1H .0093 .2292 .2783 .037 Uiso calc R 1 . . H H1G .0631 .2463 .3144 .037 Uiso calc R 1 . . H C2C .2195(2) .31157(16) .29109(6) .0166(5) Uani d . 1 . . C C3C .27546(19) .38022(16) .27418(6) .0138(5) Uani d . 1 . . C C4C .28645(18) .37170(15) .23628(6) .0119(5) Uani d . 1 . . C C5C .3499(2) .29839(17) .22724(6) .0153(5) Uani d . 1 . . C C6C .4799(2) .2465(2) .19424(8) .0272(7) Uani d . 1 . . C H6I .5117 .2227 .2148 .041 Uiso calc R 1 . . H H6H .5306 .2656 .1785 .041 Uiso calc R 1 . . H H6G .4388 .2038 .1830 .041 Uiso calc R 1 . . H C7C .31277(19) .44250(16) .29353(6) .0127(5) Uani d . 1 . . C C8C .2959(2) .45291(17) .33146(6) .0169(5) Uani d . 1 . . C H8C .2517 .4075 .3398 .020 Uiso calc R 1 . . H C9C .3960(2) .44907(19) .35050(7) .0220(6) Uani d . 1 . . C H9F .3861 .4563 .3754 .026 Uiso calc R 1 . . H H9E .4268 .3938 .3468 .026 Uiso calc R 1 . . H C10C .4640(2) .51784(19) .33746(7) .0215(6) Uani d . 1 . . C H10C .5294 .5147 .3498 .026 Uiso calc R 1 . . H C11C .4163(2) .60326(18) .34405(7) .0215(6) Uani d . 1 . . C H11F .4068 .6109 .3689 .026 Uiso calc R 1 . . H H11E .4603 .6483 .3360 .026 Uiso calc R 1 . . H C12C .3162(2) .60853(17) .32509(7) .0192(5) Uani d . 1 . . C H12C .2852 .6641 .3295 .023 Uiso calc R 1 . . H C13C .3314(2) .59751(17) .28659(7) .0193(5) Uani d . 1 . . C H13F .3756 .6420 .2782 .023 Uiso calc R 1 . . H H13E .2671 .6023 .2742 .023 Uiso calc R 1 . . H C14C .37740(19) .51120(17) .27968(6) .0155(5) Uani d . 1 . . C H14C .3866 .5033 .2546 .019 Uiso calc R 1 . . H C15C .4786(2) .5065(2) .29896(7) .0207(6) Uani d . 1 . . C H15F .5099 .4517 .2946 .025 Uiso calc R 1 . . H H15E .5229 .5507 .2904 .025 Uiso calc R 1 . . H C16C .2479(2) .53882(18) .33763(7) .0194(6) Uani d . 1 . . C H16F .1835 .5419 .3252 .023 Uiso calc R 1 . . H H16E .2359 .5462 .3623 .023 Uiso calc R 1 . . H C17C .23650(18) .41759(16) .21262(6) .0121(5) Uani d . 1 . . C C18C .23858(19) .40232(17) .17434(6) .0142(5) Uani d . 1 . . C H18C .2838 .3547 .1693 .017 Uiso calc R 1 . . H C19C .1336(2) .38222(18) .16149(7) .0205(6) Uani d . 1 . . C H19F .1336 .3725 .1365 .025 Uiso calc R 1 . . H H19E .1098 .3307 .1727 .025 Uiso calc R 1 . . H C20C .0645(2) .4550(2) .16964(8) .0305(7) Uani d . 1 . . C H20C -.0039 .4417 .1611 .037 Uiso calc R 1 . . H C21C .1012(3) .5341(2) .15202(8) .0412(10) Uani d . 1 . . C H21F .1018 .5254 .1270 .049 Uiso calc R 1 . . H H21E .0562 .5812 .1568 .049 Uiso calc R 1 . . H C22C .2052(3) .5548(2) .16516(7) .0355(8) Uani d . 1 . . C H22C .2288 .6069 .1538 .043 Uiso calc R 1 . . H C23C .2048(3) .56797(18) .20404(7) .0266(7) Uani d . 1 . . C H23F .1610 .6154 .2096 .032 Uiso calc R 1 . . H H23E .2724 .5815 .2124 .032 Uiso calc R 1 . . H C24C .16821(19) .48832(15) .22170(6) .0139(5) Uani d . 1 . . C H24C .1681 .4965 .2471 .017 Uiso calc R 1 . . H C25C .0633(2) .4685(2) .20835(8) .0269(7) Uani d . 1 . . C H25F .0385 .4176 .2197 .032 Uiso calc R 1 . . H H25E .0184 .5153 .2138 .032 Uiso calc R 1 . . H C26C .2753(2) .4824(2) .15690(7) .0266(7) Uani d . 1 . . C H26F .3430 .4958 .1652 .032 Uiso calc R 1 . . H H26E .2771 .4740 .1318 .032 Uiso calc R 1 . . H O1D .36771(15) .29505(13) .72467(5) .0209(4) Uani d . 1 . . O O2D .25304(16) .27206(12) .68355(5) .0229(4) Uani d . 1 . . O O3D .08243(14) .32267(12) .79592(5) .0211(4) Uani d . 1 . . O O4D .15518(17) .23589(13) .75929(5) .0283(5) Uani d . 1 . . O C1D .4244(2) .22806(18) .71030(8) .0231(6) Uani d . 1 . . C H1L .4305 .2369 .6856 .035 Uiso calc R 1 . . H H1K .3909 .1748 .7144 .035 Uiso calc R 1 . . H H1J .4904 .2269 .7211 .035 Uiso calc R 1 . . H C2D .28073(19) .31080(16) .70855(6) .0144(5) Uani d . 1 . . C C3D .22666(19) .38109(15) .72490(6) .0118(5) Uani d . 1 . . C C4D .21537(18) .37503(15) .76282(6) .0114(4) Uani d . 1 . . C C5D .1501(2) .30408(16) .77245(6) .0142(5) Uani d . 1 . . C C6D .0194(2) .2540(2) .80582(8) .0267(6) Uani d . 1 . . C H6L .0598 .2102 .8167 .040 Uiso calc R 1 . . H H6K -.0145 .2312 .7855 .040 Uiso calc R 1 . . H H6J -.0296 .2740 .8220 .040 Uiso calc R 1 . . H C7D .19097(19) .44375(16) .70513(6) .0129(5) Uani d . 1 . . C C8D .2082(2) .45181(16) .66699(6) .0160(5) Uani d . 1 . . C H8D .2530 .4061 .6592 .019 Uiso calc R 1 . . H C9D .1082(2) .44581(18) .64809(6) .0206(6) Uani d . 1 . . C H9H .0778 .3907 .6525 .025 Uiso calc R 1 . . H H9G .1178 .4512 .6231 .025 Uiso calc R 1 . . H C10D .0396(2) .51563(19) .66046(7) .0224(6) Uani d . 1 . . C H10D -.0260 .5114 .6483 .027 Uiso calc R 1 . . H C11D .0874(2) .60068(19) .65262(7) .0253(6) Uani d . 1 . . C H11H .0970 .6061 .6277 .030 Uiso calc R 1 . . H H11G .0433 .6464 .6599 .030 Uiso calc R 1 . . H C12D .1872(2) .60749(18) .67161(7) .0211(6) Uani d . 1 . . C H12D .2179 .6628 .6665 .025 Uiso calc R 1 . . H C13D .1728(2) .59925(18) .71030(7) .0216(6) Uani d . 1 . . C H13H .1290 .6445 .7183 .026 Uiso calc R 1 . . H H13G .2373 .6046 .7225 .026 Uiso calc R 1 . . H C14D .1266(2) .51388(16) .71824(6) .0157(5) Uani d . 1 . . C H14D .1176 .5078 .7434 .019 Uiso calc R 1 . . H C15D .0255(2) .50745(19) .69920(7) .0219(6) Uani d . 1 . . C H15H -.0056 .4530 .7043 .026 Uiso calc R 1 . . H H15G -.0188 .5523 .7072 .026 Uiso calc R 1 . . H C16D .2551(2) .53770(18) .65971(7) .0214(6) Uani d . 1 . . C H16H .3198 .5420 .6719 .026 Uiso calc R 1 . . H H16G .2663 .5435 .6349 .026 Uiso calc R 1 . . H C17D .26590(18) .42118(15) .78599(6) .0106(4) Uani d . 1 . . C C18D .26337(18) .40893(16) .82442(6) .0126(5) Uani d . 1 . . C H18D .2159 .3634 .8301 .015 Uiso calc R 1 . . H C19D .3677(2) .38600(18) .83736(7) .0186(5) Uani d . 1 . . C H19H .3675 .3779 .8625 .022 Uiso calc R 1 . . H H19G .3888 .3330 .8267 .022 Uiso calc R 1 . . H C20D .4403(2) .4556(2) .82846(7) .0252(6) Uani d . 1 . . C H20D .5080 .4404 .8371 .030 Uiso calc R 1 . . H C21D .4077(3) .5372(2) .84516(8) .0345(8) Uani d . 1 . . C H21H .4551 .5823 .8398 .041 Uiso calc R 1 . . H H21G .4069 .5303 .8703 .041 Uiso calc R 1 . . H C22D .3043(3) .56087(18) .83179(7) .0266(7) Uani d . 1 . . C H22D .2833 .6145 .8426 .032 Uiso calc R 1 . . H C23D .3043(2) .57099(17) .79308(7) .0218(6) Uani d . 1 . . C H23H .3498 .6167 .7868 .026 Uiso calc R 1 . . H H23G .2371 .5859 .7847 .026 Uiso calc R 1 . . H C24D .33730(19) .48933(15) .77616(6) .0132(5) Uani d . 1 . . C H24D .3374 .4960 .7507 .016 Uiso calc R 1 . . H C25D .4418(2) .4667(2) .78958(7) .0224(6) Uani d . 1 . . C H25H .4640 .4142 .7787 .027 Uiso calc R 1 . . H H25G .4888 .5116 .7836 .027 Uiso calc R 1 . . H C26D .2312(2) .49122(18) .84100(7) .0223(6) Uani d . 1 . . C H26H .2296 .4845 .8662 .027 Uiso calc R 1 . . H H26G .1639 .5063 .8327 .027 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 O1A .0237(11) .0203(10) .0245(10) .0079(8) -.0034(8) -.0041(8) O2A .0422(14) .0269(11) .0211(10) .0084(10) -.0050(9) -.0058(9) O3A .0270(12) .0236(11) .0314(11) -.0043(9) .0089(9) -.0009(9) O4A .0466(15) .0218(11) .0352(13) -.0041(10) .0102(11) -.0063(9) C1A .0261(16) .0206(14) .0365(17) .0077(12) .0051(13) -.0029(12) C2A .0238(15) .0173(12) .0156(12) .0037(10) .0036(10) .0020(10) C3A .0198(14) .0173(12) .0144(11) .0018(10) .0030(10) -.0024(10) C4A .0185(14) .0166(12) .0145(11) .0039(10) .0023(10) .0015(9) C5A .0247(15) .0182(14) .0142(12) .0031(11) -.0011(11) .0037(10) C6A .0334(19) .0323(17) .0316(17) -.0126(14) .0042(14) .0065(13) C7A .0145(13) .0195(13) .0160(12) .0033(10) .0025(9) .0000(10) C8A .0215(14) .0243(14) .0136(11) .0057(11) .0018(10) .0028(10) C9A .0267(16) .0280(15) .0182(13) .0008(12) -.0030(11) .0016(11) C10A .0182(15) .0392(18) .0211(14) .0013(12) -.0036(11) .0040(12) C11A .0293(17) .0336(17) .0244(15) .0102(13) -.0045(12) .0057(13) C12A .0304(17) .0229(15) .0282(15) .0007(12) -.0011(12) .0078(12) C13A .0298(16) .0162(13) .0245(14) .0041(11) -.0033(12) -.0005(11) C14A .0214(15) .0193(13) .0142(12) .0057(10) .0029(10) .0009(10) C15A .0203(15) .0305(16) .0243(14) .0032(12) .0054(11) -.0006(12) C16A .0227(16) .0298(16) .0232(14) -.0027(12) .0003(11) .0090(12) C17A .0166(14) .0214(13) .0130(11) .0065(10) .0031(10) .0032(10) C18A .0194(14) .0243(14) .0153(12) .0008(11) .0026(10) .0025(10) C19A .0232(16) .0304(16) .0225(14) .0059(12) -.0002(11) .0102(12) C20A .0197(16) .048(2) .0260(15) -.0042(14) -.0067(12) .0138(14) C21A .058(2) .0369(19) .0207(15) -.0207(17) -.0108(15) .0033(13) C22A .058(2) .0274(17) .0175(14) .0095(16) .0020(14) -.0043(12) C23A .0432(19) .0215(15) .0179(13) .0112(13) -.0049(12) -.0031(11) C24A .0218(14) .0176(13) .0135(11) .0036(10) .0022(10) .0017(10) C25A .0220(16) .0331(16) .0264(15) .0016(12) .0048(12) .0105(13) C26A .0291(17) .0419(19) .0150(13) .0128(14) .0029(11) -.0012(12) O1B .0201(11) .0225(11) .0271(11) .0051(8) .0004(8) -.0061(9) O2B .0487(15) .0273(12) .0217(10) .0090(10) -.0069(10) -.0081(9) O3B .0255(11) .0264(11) .0290(11) -.0072(9) .0069(9) -.0013(9) O4B .0468(15) .0220(11) .0301(12) -.0078(10) .0072(10) -.0041(9) C1B .0294(17) .0229(15) .0383(18) .0084(12) .0060(14) -.0033(13) C2B .0240(15) .0178(13) .0177(12) .0014(10) .0039(10) .0023(10) C3B .0189(14) .0211(13) .0137(11) .0021(10) -.0006(10) -.0042(10) C4B .0191(14) .0169(12) .0139(11) .0004(10) .0025(10) .0015(9) C5B .0173(14) .0154(12) .0133(11) -.0033(10) -.0052(10) .0030(10) C6B .0330(18) .0314(17) .0299(16) -.0160(13) -.0010(13) .0051(13) C7B .0202(14) .0169(12) .0158(12) -.0020(10) .0056(10) -.0003(10) C8B .0233(15) .0265(15) .0143(12) .0043(11) .0031(10) .0017(10) C9B .0321(17) .0296(16) .0173(13) -.0045(13) -.0031(12) .0002(11) C10B .0219(15) .0354(17) .0204(14) .0032(12) -.0033(11) .0054(12) C11B .0271(16) .0316(16) .0209(13) .0075(12) .0011(12) .0075(12) C12B .0295(16) .0245(15) .0201(13) -.0024(12) -.0024(12) .0071(11) C13B .0341(17) .0218(14) .0161(13) -.0016(12) -.0067(11) .0025(11) C14B .0213(15) .0238(14) .0143(12) .0017(11) .0042(10) .0013(10) C15B .0171(15) .0422(18) .0214(14) .0048(13) .0052(11) .0088(13) C16B .0171(14) .0376(18) .0205(13) -.0003(12) .0040(11) .0096(12) C17B .0162(13) .0188(13) .0135(11) .0015(10) .0017(10) .0017(10) C18B .0188(14) .0205(13) .0126(11) -.0041(10) .0027(10) .0011(10) C19B .0233(15) .0258(15) .0220(13) -.0020(11) -.0018(11) .0074(11) C20B .0175(15) .0351(17) .0300(16) -.0065(12) -.0071(12) .0113(13) C21B .044(2) .0379(19) .0179(14) -.0187(15) -.0065(13) .0034(13) C22B .050(2) .0196(14) .0195(14) -.0027(13) .0038(13) -.0038(11) C23B .0323(17) .0165(14) .0216(13) .0029(11) -.0005(12) -.0015(11) C24B .0212(14) .0183(13) .0148(12) .0002(10) .0037(10) .0018(10) C25B .0207(15) .0293(15) .0252(14) -.0018(12) .0049(11) .0058(12) C26B .0275(16) .0307(16) .0193(13) .0023(12) .0060(11) -.0049(12) O1C .0189(10) .0206(10) .0226(10) -.0047(8) .0007(8) .0057(8) O2C .0416(13) .0238(11) .0171(9) -.0101(9) -.0058(9) .0089(8) O3C .0210(10) .0197(10) .0246(10) .0065(8) .0078(8) -.0008(8) O4C .0405(13) .0174(10) .0284(11) .0040(9) .0078(9) .0056(8) C1C .0193(15) .0230(14) .0325(16) -.0054(11) .0070(12) .0045(12) C2C .0224(14) .0152(12) .0124(11) -.0023(10) .0021(10) -.0014(9) C3C .0183(13) .0141(11) .0091(10) -.0003(9) .0023(9) -.0017(9) C4C .0149(13) .0127(11) .0081(10) -.0018(9) .0021(9) -.0017(8) C5C .0184(14) .0158(13) .0118(11) -.0022(10) -.0022(10) -.0027(9) C6C .0245(16) .0301(16) .0270(15) .0120(12) .0026(12) -.0042(12) C7C .0158(13) .0153(11) .0072(10) -.0010(9) .0030(9) -.0004(9) C8C .0228(14) .0201(13) .0080(10) -.0053(10) .0043(9) -.0029(9) C9C .0299(16) .0260(14) .0101(11) .0027(12) -.0006(10) -.0004(10) C10C .0156(14) .0324(16) .0164(12) -.0012(11) -.0009(10) -.0054(11) C11C .0221(15) .0263(15) .0159(12) -.0073(11) -.0013(10) -.0081(10) C12C .0234(15) .0185(13) .0155(12) .0006(10) -.0015(10) -.0073(10) C13C .0268(15) .0161(13) .0148(12) -.0047(10) -.0024(10) -.0026(10) C14C .0157(13) .0210(13) .0097(10) -.0052(10) .0019(9) -.0029(9) C15C .0104(13) .0350(16) .0167(12) -.0027(11) .0019(10) -.0065(11) C16C .0160(14) .0282(15) .0141(11) -.0013(11) .0035(10) -.0091(10) C17C .0120(12) .0150(12) .0095(10) -.0033(9) .0034(9) -.0003(9) C18C .0134(12) .0227(13) .0066(10) .0007(9) .0004(9) -.0037(9) C19C .0148(14) .0269(14) .0197(13) -.0005(11) -.0030(10) -.0110(11) C20C .0202(16) .0440(19) .0269(15) .0114(13) -.0108(12) -.0226(14) C21C .065(3) .0366(19) .0215(15) .0248(18) -.0239(16) -.0122(14) C22C .072(3) .0224(16) .0117(12) -.0083(16) -.0066(14) .0032(11) C23C .047(2) .0186(14) .0142(12) -.0068(13) -.0035(12) -.0011(10) C24C .0170(13) .0132(11) .0116(10) .0003(9) .0007(9) -.0028(9) C25C .0155(14) .0368(17) .0285(15) .0037(12) .0020(11) -.0189(13) C26C .0337(17) .0365(17) .0097(11) -.0141(13) .0041(11) .0025(11) O1D .0186(10) .0192(10) .0247(10) .0043(8) .0008(8) -.0040(8) O2D .0343(12) .0202(10) .0141(9) .0058(8) -.0035(8) -.0068(7) O3D .0177(10) .0189(9) .0269(10) -.0051(7) .0081(8) -.0017(8) O4D .0435(13) .0168(10) .0251(11) -.0075(9) .0087(9) -.0052(8) C1D .0204(15) .0216(14) .0274(14) .0061(11) .0039(11) -.0026(11) C2D .0180(13) .0139(11) .0113(10) .0015(9) .0030(9) .0005(9) C3D .0171(13) .0114(11) .0070(10) .0007(9) .0003(9) .0009(8) C4D .0141(12) .0118(11) .0085(10) .0012(9) .0016(9) .0007(8) C5D .0180(14) .0125(12) .0119(11) -.0003(9) -.0015(9) .0023(9) C6D .0232(16) .0301(16) .0270(15) -.0131(12) .0011(12) .0063(12) C7D .0148(13) .0169(12) .0068(10) -.0003(9) -.0013(9) -.0005(9) C8D .0207(14) .0181(12) .0091(10) .0043(10) .0014(9) .0046(9) C9D .0263(15) .0254(14) .0099(11) -.0018(11) -.0033(10) -.0008(10) C10D .0177(14) .0323(16) .0170(13) .0018(12) -.0058(10) .0031(11) C11D .0295(17) .0273(15) .0190(13) .0081(12) -.0046(11) .0083(11) C12D .0263(15) .0179(13) .0188(13) -.0002(11) -.0035(11) .0063(10) C13D .0279(16) .0169(13) .0196(13) .0037(11) -.0035(11) .0017(10) C14D .0197(14) .0165(12) .0109(11) .0063(10) -.0016(10) .0006(9) C15D .0182(14) .0285(15) .0189(13) .0041(11) -.0004(10) .0036(11) C16D .0214(15) .0266(15) .0163(12) -.0015(11) .0015(10) .0087(11) C17D .0132(12) .0094(11) .0093(10) .0017(8) .0013(9) .0001(8) C18D .0132(12) .0164(12) .0081(10) -.0016(9) .0016(9) .0008(9) C19D .0187(14) .0240(14) .0130(11) -.0023(10) -.0011(10) .0079(10) C20D .0152(14) .0379(17) .0223(14) -.0087(12) -.0061(11) .0149(12) C21D .052(2) .0356(18) .0159(13) -.0259(16) -.0113(14) .0057(12) C22D .052(2) .0145(13) .0129(12) -.0016(13) .0021(12) -.0056(10) C23D .0393(18) .0113(12) .0149(12) .0008(11) .0001(11) .0028(10) C24D .0177(13) .0123(11) .0096(10) -.0028(9) .0023(9) .0027(9) C25D .0151(14) .0305(15) .0218(13) -.0030(11) .0035(10) .0107(11) C26D .0304(16) .0248(14) .0122(11) .0034(12) .0091(11) -.0029(10) 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 O1A C2A . 1.336(3) ? O1A C1A . 1.447(3) ? O2A C2A . 1.208(3) ? O3A C5A . 1.333(3) ? O3A C6A . 1.451(4) ? O4A C5A . 1.189(4) ? C1A H1C . .9800 ? C1A H1B . .9800 ? C1A H1A . .9800 ? C2A C3A . 1.494(4) ? C3A C7A . 1.333(4) ? C3A C4A . 1.514(4) ? C4A C17A . 1.333(4) ? C4A C5A . 1.512(4) ? C6A H6C . .9800 ? C6A H6B . .9800 ? C6A H6A . .9800 ? C7A C8A . 1.513(4) ? C7A C14A . 1.515(4) ? C8A C9A . 1.536(4) ? C8A C16A . 1.539(4) ? C8A H8A . 1.0000 ? C9A C10A . 1.529(4) ? C9A H9B . .9900 ? C9A H9A . .9900 ? C10A C11A . 1.534(5) ? C10A C15A . 1.538(4) ? C10A H10A . 1.0000 ? C11A C12A . 1.532(4) ? C11A H11B . .9900 ? C11A H11A . .9900 ? C12A C16A . 1.521(4) ? C12A C13A . 1.531(4) ? C12A H12A . 1.0000 ? C13A C14A . 1.538(4) ? C13A H13B . .9900 ? C13A H13A . .9900 ? C14A C15A . 1.537(4) ? C14A H14A . 1.0000 ? C15A H15B . .9900 ? C15A H15A . .9900 ? C16A H16B . .9900 ? C16A H16A . .9900 ? C17A C24A . 1.521(4) ? C17A C18A . 1.528(4) ? C18A C19A . 1.533(4) ? C18A C26A . 1.536(4) ? C18A H18A . 1.0000 ? C19A C20A . 1.528(4) ? C19A H19B . .9900 ? C19A H19A . .9900 ? C20A C21A . 1.528(5) ? C20A C25A . 1.529(4) ? C20A H20A . 1.0000 ? C21A C22A . 1.531(5) ? C21A H21B . .9900 ? C21A H21A . .9900 ? C22A C26A . 1.527(5) ? C22A C23A . 1.542(4) ? C22A H22A . 1.0000 ? C23A C24A . 1.538(4) ? C23A H23B . .9900 ? C23A H23A . .9900 ? C24A C25A . 1.533(4) ? C24A H24A . 1.0000 ? C25A H25B . .9900 ? C25A H25A . .9900 ? C26A H26B . .9900 ? C26A H26A . .9900 ? O1B C2B . 1.344(4) ? O1B C1B . 1.441(3) ? O2B C2B . 1.211(3) ? O3B C5B . 1.335(3) ? O3B C6B . 1.447(4) ? O4B C5B . 1.206(3) ? C1B H1F . .9800 ? C1B H1E . .9800 ? C1B H1D . .9800 ? C2B C3B . 1.496(4) ? C3B C7B . 1.325(4) ? C3B C4B . 1.516(4) ? C4B C17B . 1.332(4) ? C4B C5B . 1.498(4) ? C6B H6F . .9800 ? C6B H6E . .9800 ? C6B H6D . .9800 ? C7B C14B . 1.511(4) ? C7B C8B . 1.518(4) ? C8B C16B . 1.529(4) ? C8B C9B . 1.536(4) ? C8B H8B . 1.0000 ? C9B C10B . 1.522(4) ? C9B H9D . .9900 ? C9B H9C . .9900 ? C10B C11B . 1.528(5) ? C10B C15B . 1.542(4) ? C10B H10B . 1.0000 ? C11B C12B . 1.526(4) ? C11B H11D . .9900 ? C11B H11C . .9900 ? C12B C13B . 1.523(4) ? C12B C16B . 1.539(4) ? C12B H12B . 1.0000 ? C13B C14B . 1.530(4) ? C13B H13D . .9900 ? C13B H13C . .9900 ? C14B C15B . 1.548(4) ? C14B H14B . 1.0000 ? C15B H15D . .9900 ? C15B H15C . .9900 ? C16B H16D . .9900 ? C16B H16C . .9900 ? C17B C18B . 1.520(4) ? C17B C24B . 1.525(4) ? C18B C19B . 1.540(4) ? C18B C26B . 1.540(4) ? C18B H18B . 1.0000 ? C19B C20B . 1.531(4) ? C19B H19D . .9900 ? C19B H19C . .9900 ? C20B C25B . 1.524(4) ? C20B C21B . 1.529(5) ? C20B H20B . 1.0000 ? C21B C22B . 1.533(5) ? C21B H21D . .9900 ? C21B H21C . .9900 ? C22B C26B . 1.523(4) ? C22B C23B . 1.534(4) ? C22B H22B . 1.0000 ? C23B C24B . 1.536(4) ? C23B H23D . .9900 ? C23B H23C . .9900 ? C24B C25B . 1.534(4) ? C24B H24B . 1.0000 ? C25B H25D . .9900 ? C25B H25C . .9900 ? C26B H26D . .9900 ? C26B H26C . .9900 ? O1C C2C . 1.349(3) ? O1C C1C . 1.435(3) ? O2C C2C . 1.210(3) ? O3C C5C . 1.348(3) ? O3C C6C . 1.448(3) ? O4C C5C . 1.193(3) ? C1C H1I . .9800 ? C1C H1H . .9800 ? C1C H1G . .9800 ? C2C C3C . 1.495(4) ? C3C C7C . 1.344(3) ? C3C C4C . 1.498(3) ? C4C C17C . 1.352(4) ? C4C C5C . 1.501(4) ? C6C H6I . .9800 ? C6C H6H . .9800 ? C6C H6G . .9800 ? C7C C14C . 1.512(4) ? C7C C8C . 1.514(3) ? C8C C9C . 1.533(4) ? C8C C16C . 1.541(4) ? C8C H8C . 1.0000 ? C9C C10C . 1.529(4) ? C9C H9F . .9900 ? C9C H9E . .9900 ? C10C C15C . 1.533(4) ? C10C C11C . 1.536(4) ? C10C H10C . 1.0000 ? C11C C12C . 1.533(4) ? C11C H11F . .9900 ? C11C H11E . .9900 ? C12C C13C . 1.533(4) ? C12C C16C . 1.535(4) ? C12C H12C . 1.0000 ? C13C C14C . 1.541(4) ? C13C H13F . .9900 ? C13C H13E . .9900 ? C14C C15C . 1.551(4) ? C14C H14C . 1.0000 ? C15C H15F . .9900 ? C15C H15E . .9900 ? C16C H16F . .9900 ? C16C H16E . .9900 ? C17C C24C . 1.508(4) ? C17C C18C . 1.517(3) ? C18C C19C . 1.532(4) ? C18C C26C . 1.539(4) ? C18C H18C . 1.0000 ? C19C C20C . 1.531(4) ? C19C H19F . .9900 ? C19C H19E . .9900 ? C20C C25C . 1.529(4) ? C20C C21C . 1.529(5) ? C20C H20C . 1.0000 ? C21C C22C . 1.524(5) ? C21C H21F . .9900 ? C21C H21E . .9900 ? C22C C23C . 1.535(4) ? C22C C26C . 1.536(5) ? C22C H22C . 1.0000 ? C23C C24C . 1.536(4) ? C23C H23F . .9900 ? C23C H23E . .9900 ? C24C C25C . 1.536(4) ? C24C H24C . 1.0000 ? C25C H25F . .9900 ? C25C H25E . .9900 ? C26C H26F . .9900 ? C26C H26E . .9900 ? O1D C2D . 1.347(3) ? O1D C1D . 1.439(3) ? O2D C2D . 1.211(3) ? O3D C5D . 1.343(3) ? O3D C6D . 1.448(3) ? O4D C5D . 1.209(3) ? C1D H1L . .9800 ? C1D H1K . .9800 ? C1D H1J . .9800 ? C2D C3D . 1.493(3) ? C3D C7D . 1.350(3) ? C3D C4D . 1.496(3) ? C4D C17D . 1.345(3) ? C4D C5D . 1.491(4) ? C6D H6L . .9800 ? C6D H6K . .9800 ? C6D H6J . .9800 ? C7D C14D . 1.516(4) ? C7D C8D . 1.519(3) ? C8D C9D . 1.532(4) ? C8D C16D . 1.542(4) ? C8D H8D . 1.0000 ? C9D C10D . 1.537(4) ? C9D H9H . .9900 ? C9D H9G . .9900 ? C10D C15D . 1.536(4) ? C10D C11D . 1.540(4) ? C10D H10D . 1.0000 ? C11D C12D . 1.532(4) ? C11D H11H . .9900 ? C11D H11G . .9900 ? C12D C16D . 1.525(4) ? C12D C13D . 1.535(4) ? C12D H12D . 1.0000 ? C13D C14D . 1.536(4) ? C13D H13H . .9900 ? C13D H13G . .9900 ? C14D C15D . 1.547(4) ? C14D H14D . 1.0000 ? C15D H15H . .9900 ? C15D H15G . .9900 ? C16D H16H . .9900 ? C16D H16G . .9900 ? C17D C24D . 1.512(3) ? C17D C18D . 1.516(3) ? C18D C26D . 1.535(4) ? C18D C19D . 1.535(4) ? C18D H18D . 1.0000 ? C19D C20D . 1.530(4) ? C19D H19H . .9900 ? C19D H19G . .9900 ? C20D C21D . 1.529(5) ? C20D C25D . 1.530(4) ? C20D H20D . 1.0000 ? C21D C22D . 1.532(5) ? C21D H21H . .9900 ? C21D H21G . .9900 ? C22D C23D . 1.522(4) ? C22D C26D . 1.538(4) ? C22D H22D . 1.0000 ? C23D C24D . 1.535(4) ? C23D H23H . .9900 ? C23D H23G . .9900 ? C24D C25D . 1.541(4) ? C24D H24D . 1.0000 ? C25D H25H . .9900 ? C25D H25G . .9900 ? C26D H26H . .9900 ? C26D H26G . .9900 ? _cod_database_code 2011994