#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010535.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_2010535 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 28 _journal_page_last 30 _publ_section_title ; {\D-1,4,7,10-Tetrakis[(S)-2-hydroxypropyl-\kO]-1,4,7, 10-tetraazacyclododecane-\k^4^N}cadmium(II) 4-nitrophenolate perchlorate hydrate ; loop_ _publ_author_name 'Davies, Philip. J.' 'Lincoln, Stephen F.' 'Smith, Christopher B.' 'Taylor, Max R.' 'Wainwright, Kevin P.' 'Wallwork, Kia S.' _chemical_formula_moiety 'C20 H44 CdN4 O4 2+ ,C6 H4 NO3 - ,ClO4 - ,H2 O' _chemical_formula_sum 'C26 H50 Cd Cl N5 O12' _chemical_formula_iupac '[Cd (C20 H44 N4 O4)](C6 H4 NO3 )(ClO4 ), H2 O' _chemical_formula_weight 772.57 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall P_2ac_2ab loop_ _symmetry_equiv_pos_as_xyz +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 13.9929(11) _cell_length_b 19.6661(11) _cell_length_c 24.890(3) _cell_angle_alpha 90.00000 _cell_angle_beta 90.00000 _cell_angle_gamma 90.00000 _cell_volume 6849.3(11) _cell_formula_units_Z 8 _cell_measurement_temperature 200.0(10) _exptl_crystal_density_diffrn 1.498 _diffrn_ambient_temperature 200.0(10) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Cd1a .95302(4) .17800(3) .11266(2) .0247(3) Uani ? ? C11a 1.0232(7) .3112(5) .0384(4) .039(5) Uani ? ? C12a .9143(6) .3072(5) .0344(3) .035(5) Uani ? ? C13a .8731(7) .3784(5) .0240(4) .048(6) Uani ? ? C1a 1.0885(6) .2039(4) .0075(3) .044(5) Uani ? ? C21a .9459(8) .0834(4) .0003(3) .039(5) Uani ? ? C22a .8427(6) .0835(4) .0189(4) .032(5) Uani ? ? C23a .7773(8) .0654(5) -.0276(4) .058(7) Uani ? ? C2a 1.1025(5) .1296(4) .0213(3) .039(5) Uani ? ? C31a .9472(7) .0353(4) .1860(3) .035(4) Uani ? ? C32a .8556(7) .0723(5) .1969(3) .038(5) Uani ? ? C33a .7777(7) .0243(6) .2153(4) .049(6) Uani ? ? C3a 1.0387(5) .0336(3) .0726(3) .034(4) Uani ? ? C41a 1.0188(7) .2620(4) .2215(4) .039(5) Uani ? ? C42a .9232(6) .2930(4) .2063(3) .035(5) Uani ? ? C43a .8754(8) .3271(6) .2535(4) .057(6) Uani ? ? C4a 1.0860(5) .0441(4) .1272(3) .031(4) Uani ? ? C5a 1.0744(5) .1120(4) .2110(3) .041(5) Uani ? ? C6a 1.1312(5) .1747(3) .1953(3) .038(4) Uani ? ? C7a 1.1246(5) .2809(4) .1453(3) .040(5) Uani ? ? C8a 1.1520(5) .2582(4) .0895(3) .042(5) Uani ? ? N1a 1.0658(5) .2450(4) .0561(3) .033(4) Uani ? ? N2a 1.0147(5) .0985(4) .0448(3) .032(4) Uani ? ? N3a 1.0210(5) .0816(4) .1643(3) .034(5) Uani ? ? N4a 1.0675(5) .2295(3) .1753(3) .030(4) Uani ? ? O12a .8839(3) .2808(2) .0844(2) .034(3) Uani ? ? O22a .8256(3) .1505(3) .0383(2) .043(3) Uani ? ? O32a .8292(3) .1014(3) .1456(2) .037(3) Uani ? ? O42a .8638(4) .2357(2) .1886(2) .035(3) Uani ? ? Cd1b .54836(5) .32404(3) .38430(2) .0259(3) Uani ? ? C11b .4846(7) .2184(5) .2849(4) .037(5) Uani ? ? C12b .5917(6) .2312(4) .2795(3) .035(5) Uani ? ? C13b .6405(8) .1722(5) .2516(4) .053(6) Uani ? ? C1b .4114(5) .3304(4) .2785(2) .036(4) Uani ? ? C21b .5496(7) .4509(4) .2976(4) .043(5) Uani ? ? C22b .6524(7) .4484(4) .3165(4) .041(5) Uani ? ? C23b .7180(7) .4816(5) .2756(5) .050(6) Uani ? ? C2b .3951(5) .3972(4) .3068(3) .039(5) Uani ? ? C31b .5473(8) .4367(5) .4859(3) .042(5) Uani ? ? C32b .6415(7) .3988(5) .4890(4) .042(5) Uani ? ? C33b .7166(7) .4400(6) .5188(4) .052(6) Uani ? ? C3b .4545(5) .4732(4) .3766(3) .043(5) Uani ? ? C41b .4900(7) .2043(5) .4702(4) .046(6) Uani ? ? C42b .5809(6) .1813(5) .4461(3) .039(4) Uani ? ? C43b .6312(9) .1273(6) .4793(5) .063(8) Uani ? ? C4b .4100(5) .4440(4) .4267(3) .047(5) Uani ? ? C5b .4229(6) .3513(4) .4931(3) .051(6) Uani ? ? C6b .3692(5) .2952(4) .4650(3) .050(5) Uani ? ? C7b .3810(5) .2104(4) .3950(3) .045(5) Uani ? ? C8b .3537(5) .2494(4) .3449(3) .038(5) Uani ? ? N1b .4381(5) .2753(3) .3160(3) .034(4) Uani ? ? N2b .4814(5) .4205(4) .3359(3) .028(4) Uani ? ? N3b .4756(5) .3969(4) .4556(3) .035(4) Uani ? ? N4b .4367(5) .2508(4) .4343(3) .036(4) Uani ? ? O12b .6242(4) .2387(3) .3331(2) .040(3) Uani ? ? O22b .6717(3) .3780(3) .3225(2) .042(3) Uani ? ? O32b .6686(3) .3887(3) .4342(2) .036(3) Uani ? ? O42b .6403(3) .2413(3) .4435(2) .037(3) Uani ? ? N1c 1.0383(14) .0027(7) .3480(5) .093(10) Uani ? ? C1c .8509(6) .1697(4) .3686(4) .036(5) Uani ? ? C2c .9506(5) .1793(4) .3652(3) .037(5) Uani ? ? C3c 1.0129(7) .1250(5) .3580(4) .050(7) Uani ? ? C4c .9741(8) .0610(6) .3548(4) .054(7) Uani ? ? C5c .8763(8) .0486(5) .3561(4) .059(7) Uani ? ? C6c .8171(7) .1031(4) .3642(5) .059(7) Uani ? ? O1c 1.0048(9) -.0544(6) .3463(5) .130(10) Uani ? ? O2c 1.1233(9) .0135(6) .3444(5) .117(10) Uani ? ? O3c .7935(4) .2206(3) .3764(3) .043(4) Uani ? ? N1d .4546(12) .4982(6) .1474(4) .070(8) Uani ? ? C1d .6527(5) .3365(4) .1324(3) .034(5) Uani ? ? C2d .5541(6) .3233(4) .1383(3) .037(5) Uani ? ? C3d .4892(6) .3765(4) .1432(3) .035(6) Uani ? ? C4d .5215(8) .4429(5) .1423(4) .043(6) Uani ? ? C5d .6180(7) .4573(5) .1359(4) .056(7) Uani ? ? C6d .6829(7) .4046(4) .1328(4) .041(6) Uani ? ? O1d .4833(9) .5564(6) .1432(4) .117(9) Uani ? ? O2d .3694(9) .4835(6) .1586(5) .111(9) Uani ? ? O3d .7124(4) .2866(3) .1274(3) .043(4) Uani ? ? Cl1e 1.1205(2) .35364(14) .36630(14) .0559(17) Uani ? ? O1e 1.0271(4) .3782(4) .3755(4) .114(6) Uani ? ? O2e 1.1308(6) .2878(4) .3909(4) .093(6) Uani ? ? O3e 1.1850(5) .4003(4) .3902(3) .057(4) Uani ? ? O4e 1.1413(7) .3506(5) .3103(3) .123(8) Uani ? ? Cl1f .39051(18) .14944(15) .13008(12) .0477(15) Uani ? ? O1f .4708(5) .1443(4) .0940(3) .092(5) Uani ? ? O2f .3141(4) .1103(4) .1085(3) .055(4) Uani ? ? O3f .3633(5) .2165(4) .1377(5) .126(7) Uani ? ? O4f .4193(6) .1221(4) .1804(3) .102(6) Uani ? ? O5e .8348(4) .3481(3) .3951(3) .048(4) Uani ? ? O5f .6691(4) .1599(3) .1045(3) .046(4) Uani ? ? H1a .81763 .26789 .08554 .08000 Uiso ? ? H2a .76585 .15492 .05870 .08000 Uiso ? ? H3a .77386 .12939 .14660 .08000 Uiso ? ? H4a .80939 .24828 .16768 .08000 Uiso ? ? H1b .68680 .22275 .33958 .08000 Uiso ? ? H2b .73656 .36771 .33147 .08000 Uiso ? ? H3b .72938 .36772 .42937 .08000 Uiso ? ? H4b .69421 .23713 .42047 .08000 Uiso ? ? H11a 1.03710 .20778 -.01747 .07000 Uiso ? ? H12a 1.14528 .22071 -.00847 .07000 Uiso ? ? H21a 1.11849 .10543 -.01050 .07000 Uiso ? ? H22a 1.15287 .12577 .04653 .07000 Uiso ? ? H31a .98134 .00843 .07755 .07000 Uiso ? ? H32a 1.08104 .00846 .05029 .07000 Uiso ? ? H41a 1.10090 .00103 .14230 .07000 Uiso ? ? H42a 1.14295 .06963 .12259 .07000 Uiso ? ? H51a 1.03000 .12404 .23803 .07000 Uiso ? ? H52a 1.11759 .07878 .22460 .07000 Uiso ? ? H61a 1.16475 .19082 .22604 .07000 Uiso ? ? H62a 1.17559 .16294 .16805 .07000 Uiso ? ? H71a 1.08800 .32145 .14264 .07000 Uiso ? ? H72a 1.18145 .28977 .16494 .07000 Uiso ? ? H81a 1.18854 .29348 .07289 .07000 Uiso ? ? H82a 1.18908 .21829 .09169 .07000 Uiso ? ? H111a 1.03992 .34532 .06353 .07000 Uiso ? ? H112a 1.04841 .32261 .00405 .07000 Uiso ? ? H211a .95311 .11676 -.02691 .07000 Uiso ? ? H212a .96013 .03974 -.01406 .07000 Uiso ? ? H311a .93529 .00019 .16056 .07000 Uiso ? ? H312a .96985 .01567 .21851 .07000 Uiso ? ? H411a 1.00896 .22879 .24865 .07000 Uiso ? ? H412a 1.05898 .29711 .23525 .07000 Uiso ? ? H121a .89321 .27958 .00543 .07000 Uiso ? ? H221a .83018 .05101 .04627 .07000 Uiso ? ? H321a .86407 .10524 .22454 .07000 Uiso ? ? H421a .93177 .32621 .17916 .07000 Uiso ? ? H131a .89050 .40766 .05262 .07000 Uiso ? ? H132a .89848 .39559 -.00880 .07000 Uiso ? ? H133a .80563 .37593 .02140 .07000 Uiso ? ? H231a .78576 .09787 -.05581 .07000 Uiso ? ? H232a .79395 .02147 -.04095 .07000 Uiso ? ? H233a .71316 .06553 -.01625 .07000 Uiso ? ? H331a .76684 -.00853 .18872 .07000 Uiso ? ? H332a .79839 .00267 .24781 .07000 Uiso ? ? H333a .72006 .04817 .22279 .07000 Uiso ? ? H431a .86636 .29519 .28128 .07000 Uiso ? ? H432a .91679 .36276 .26611 .07000 Uiso ? ? H433a .81607 .34680 .24392 .07000 Uiso ? ? H11b .46122 .33630 .25294 .07000 Uiso ? ? H12b .35421 .31791 .26030 .07000 Uiso ? ? H21b .37763 .43056 .28114 .07000 Uiso ? ? H22b .34431 .39156 .33198 .07000 Uiso ? ? H31b .51031 .49760 .38645 .07000 Uiso ? ? H32b .40982 .50343 .36053 .07000 Uiso ? ? H41b .39395 .48060 .45019 .07000 Uiso ? ? H42b .35381 .42010 .41717 .07000 Uiso ? ? H51b .46752 .33134 .51725 .07000 Uiso ? ? H52b .37836 .37788 .51291 .07000 Uiso ? ? H61b .33657 .26852 .49092 .07000 Uiso ? ? H62b .32455 .31466 .44082 .07000 Uiso ? ? H71b .41803 .17216 .38459 .07000 Uiso ? ? H72b .32397 .19532 .41205 .07000 Uiso ? ? H81b .31882 .22009 .32170 .07000 Uiso ? ? H82b .31446 .28680 .35487 .07000 Uiso ? ? H111b .47461 .17688 .30329 .07000 Uiso ? ? H112b .45691 .21609 .25013 .07000 Uiso ? ? H211b .54531 .42670 .26477 .07000 Uiso ? ? H212b .53249 .49689 .29229 .07000 Uiso ? ? H311b .55669 .47901 .46821 .07000 Uiso ? ? H312b .52396 .44454 .52116 .07000 Uiso ? ? H411b .50338 .22709 .50300 .07000 Uiso ? ? H412b .45126 .16543 .47746 .07000 Uiso ? ? H121b .60579 .26989 .25807 .07000 Uiso ? ? H221b .66277 .47279 .34886 .07000 Uiso ? ? H321b .63479 .35761 .50824 .07000 Uiso ? ? H421b .56864 .16124 .41205 .07000 Uiso ? ? H131b .63037 .13238 .27209 .07000 Uiso ? ? H132b .61340 .16707 .21693 .07000 Uiso ? ? H133b .70702 .18039 .24827 .07000 Uiso ? ? H231b .71283 .45876 .24247 .07000 Uiso ? ? H232b .69926 .52807 .27123 .07000 Uiso ? ? H233b .78258 .48061 .28752 .07000 Uiso ? ? H331b .72667 .48179 .50024 .07000 Uiso ? ? H332b .69509 .44889 .55404 .07000 Uiso ? ? H333b .77611 .41637 .52054 .07000 Uiso ? ? H431b .64450 .14549 .51378 .07000 Uiso ? ? H432b .59026 .08912 .48262 .07000 Uiso ? ? H433b .68985 .11262 .46362 .07000 Uiso ? ? H2c .97556 .22406 .36790 .08000 Uiso ? ? H3c 1.08020 .13227 .35539 .08000 Uiso ? ? H5c .85176 .00399 .35248 .08000 Uiso ? ? H6c .75018 .09534 .36576 .08000 Uiso ? ? H2d .53197 .27767 .13910 .08000 Uiso ? ? H3d .42312 .36724 .14708 .08000 Uiso ? ? H5d .63959 .50340 .13453 .08000 Uiso ? ? H6d .74880 .41462 .13012 .08000 Uiso ? ? H51e .82830 .31400 .37941 .08000 Uiso ? ? H52e .88089 .37200 .38460 .08000 Uiso ? ? H51f .67160 .20089 .11250 .08000 Uiso ? ? H52f .62100 .14000 .10600 .08000 Uiso ? ? 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 Cd1a .0188(3) .0284(4) .0268(3) .0008(3) .0012(3) .0003(3) C11a .029(4) .044(5) .045(5) -.005(4) -.001(4) .014(4) C12a .031(4) .039(5) .034(4) -.001(4) -.004(4) .000(4) C13a .042(6) .047(6) .056(6) .015(5) -.009(5) .013(5) C1a .033(4) .049(5) .048(5) -.001(4) .020(4) .003(4) C21a .042(5) .041(5) .035(4) .013(4) -.002(4) .000(4) C22a .019(4) .036(5) .042(5) .008(4) -.001(4) -.006(4) C23a .067(8) .047(6) .060(6) .009(5) -.030(6) -.004(5) C2a .033(5) .047(5) .035(5) -.001(4) .014(4) .003(4) C31a .036(4) .036(4) .033(4) -.001(4) .005(4) .006(3) C32a .031(5) .046(5) .037(5) -.007(4) .007(4) -.004(4) C33a .043(6) .054(6) .050(6) -.007(5) .017(5) -.008(5) C3a .034(4) .034(4) .035(4) .005(4) .001(4) -.003(3) C41a .042(5) .036(5) .038(5) -.001(4) -.009(4) -.006(4) C42a .036(5) .034(4) .036(5) -.004(4) -.001(4) -.010(4) C43a .050(6) .062(7) .060(6) .013(6) .009(5) -.020(6) C4a .024(4) .034(4) .036(4) .005(3) -.001(3) .008(3) C5a .029(5) .054(6) .041(5) .004(4) -.005(4) .004(4) C6a .026(4) .039(4) .048(4) .010(4) -.011(3) .001(4) C7a .029(4) .036(5) .055(6) -.005(4) -.007(4) -.006(4) C8a .027(4) .049(5) .051(5) -.001(4) .006(4) .004(4) N1a .024(4) .038(4) .037(4) .001(4) .010(3) .005(3) N2a .028(4) .044(5) .024(4) -.002(4) .003(3) .004(4) N3a .020(4) .034(5) .049(5) .002(4) .001(4) .002(4) N4a .021(4) .035(4) .033(4) -.002(3) -.007(3) -.003(3) O12a .027(3) .035(3) .040(3) .000(2) -.001(2) .010(2) O22a .032(3) .042(3) .056(4) .001(2) .006(3) -.010(3) O32a .019(3) .042(3) .048(3) -.001(2) -.002(2) .004(3) O42a .031(3) .033(3) .041(3) .003(2) -.002(3) -.001(2) Cd1b .0200(3) .0305(4) .0271(3) .0015(3) .0015(3) -.0035(3) C11b .033(5) .039(5) .039(5) .003(4) .003(4) -.007(4) C12b .038(5) .035(5) .032(4) .005(4) .007(4) -.001(4) C13b .058(6) .053(6) .048(5) .005(6) .015(5) -.011(5) C1b .038(4) .043(5) .027(4) .000(4) .000(3) .001(4) C21b .036(5) .040(5) .054(5) .000(5) -.004(5) -.002(4) C22b .036(5) .038(5) .048(5) -.004(4) -.005(4) .003(4) C23b .040(6) .046(6) .065(7) -.019(5) .008(5) -.003(5) C2b .028(5) .038(5) .051(5) .003(4) -.011(4) -.002(4) C31b .030(5) .061(6) .035(4) .008(5) .000(4) -.026(4) C32b .034(5) .060(6) .033(5) -.008(5) .002(4) -.010(4) C33b .031(5) .071(7) .055(6) .007(5) -.005(5) -.013(5) C3b .029(4) .043(4) .056(5) .009(4) -.005(4) -.006(4) C41b .045(6) .061(7) .031(5) -.008(5) .005(4) .012(4) C42b .033(4) .035(4) .049(5) -.007(4) -.006(4) .005(5) C43b .063(8) .060(7) .064(8) -.013(7) .003(7) .017(6) C4b .036(5) .050(5) .053(5) .008(4) .000(4) -.026(4) C5b .042(5) .071(7) .038(5) .005(5) .010(4) -.016(5) C6b .030(4) .076(6) .043(5) -.003(4) .017(4) -.002(4) C7b .036(5) .058(5) .042(5) -.020(4) .004(4) .010(4) C8b .023(4) .046(5) .044(5) -.008(4) -.008(3) -.003(4) N1b .033(4) .032(4) .038(4) .004(4) .000(3) -.003(3) N2b .026(4) .034(5) .024(4) .000(4) .004(4) -.008(3) N3b .024(4) .042(5) .037(4) .004(4) .003(3) -.011(4) N4b .027(4) .050(4) .032(4) .006(4) .003(3) -.007(3) O12b .028(3) .049(4) .041(3) .009(3) -.001(3) -.005(3) O22b .025(3) .043(3) .056(4) .002(3) .004(3) -.005(3) O32b .025(3) .044(3) .039(3) .004(2) .005(2) -.011(3) O42b .027(3) .043(3) .041(3) -.001(3) .004(2) .003(3) N1c .134(12) .080(10) .065(7) .059(11) -.019(9) -.006(7) C1c .038(5) .030(5) .040(5) -.001(5) -.005(4) .003(5) C2c .022(5) .048(6) .042(5) -.001(5) .009(4) .009(5) C3c .048(8) .073(9) .029(6) .020(7) .005(5) .012(6) C4c .064(8) .058(8) .041(6) .042(7) -.009(6) .005(6) C5c .098(10) .035(6) .045(6) -.013(7) -.014(6) .003(5) C6c .047(7) .043(6) .086(9) -.012(5) -.015(6) .002(6) O1c .192(15) .045(6) .153(10) .047(7) -.002(8) -.021(6) O2c .103(9) .127(10) .121(10) .084(8) -.003(8) -.002(7) O3c .024(3) .037(3) .068(4) -.001(3) .008(3) -.011(4) N1d .102(9) .054(8) .055(6) .045(8) -.016(7) -.006(5) C1d .022(5) .044(6) .036(5) .000(4) .001(4) -.007(5) C2d .036(5) .036(5) .040(5) .013(5) -.009(5) -.002(5) C3d .030(6) .046(7) .027(5) .013(5) .001(4) .000(4) C4d .072(8) .035(6) .023(5) .012(6) .003(5) -.005(4) C5d .091(10) .036(6) .040(6) .001(6) -.002(6) .004(5) C6d .044(6) .036(5) .041(5) -.010(5) .010(5) -.010(4) O1d .165(12) .061(7) .126(8) .060(7) -.010(7) .009(6) O2d .083(8) .117(9) .132(10) .064(7) -.008(8) -.019(7) O3d .029(4) .045(4) .055(4) .004(3) -.005(3) -.002(3) Cl1e .0293(14) .0484(16) .090(2) -.0029(12) -.0114(14) -.0022(15) O1e .021(3) .071(4) .251(12) .000(3) .017(6) .029(6) O2e .057(5) .051(4) .170(8) -.002(4) -.010(5) .009(5) O3e .045(4) .073(4) .053(4) -.029(4) .009(4) -.002(4) O4e .145(8) .153(9) .070(5) -.033(7) -.041(6) -.032(5) Cl1f .0283(13) .0532(16) .0616(17) -.0069(11) -.0007(11) -.0029(13) O1f .031(3) .169(8) .077(5) -.035(5) .001(3) -.013(5) O2f .024(3) .070(4) .072(5) -.012(3) -.007(4) -.013(4) O3f .038(4) .047(5) .293(13) -.005(4) -.019(6) -.015(6) O4f .128(8) .107(6) .072(5) -.026(6) -.035(5) .012(5) O5e .024(4) .045(4) .075(5) -.002(3) .015(3) -.009(4) O5f .022(3) .049(4) .066(4) .000(3) -.002(3) -.014(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cd1a N1a . . 2.492(7) yes Cd1a N2a . . 2.458(7) yes Cd1a N3a . . 2.480(7) yes Cd1a N4a . . 2.454(7) yes Cd1a O12a . . 2.349(5) yes Cd1a O22a . . 2.626(5) yes Cd1a O32a . . 2.438(5) yes Cd1a O42a . . 2.534(5) yes O12a O3d . . 2.630(8) yes O22a O5f . . 2.746(8) yes O32a O5f . . 2.720(8) yes O42a O3d . . 2.797(8) yes O5f O3d . . 2.627(9) yes O5f O1f . . 2.803(9) yes Cd1b N1b . . 2.488(7) yes Cd1b N2b . . 2.435(7) yes Cd1b N3b . . 2.498(7) yes Cd1b N4b . . 2.463(7) yes Cd1b O12b . . 2.359(5) yes Cd1b O22b . . 2.544(5) yes Cd1b O32b . . 2.448(5) yes Cd1b O42b . . 2.543(5) yes O12b O3c . . 2.627(8) yes O22b O5e . . 2.970(8) yes O32b O5e . . 2.645(8) yes O42b O3c . . 2.749(8) yes O5e O3c . . 2.615(8) yes O5e O1e . . 2.798(9) yes C11a H111a . . .947 ? C11a H112a . . .950 ? C11a N1a . . 1.499(12) ? C11a C12a . . 1.529(12) ? C12a H121a . . .950 ? C12a O12a . . 1.413(9) ? C12a C13a . . 1.536(13) ? C13a H133a . . .948 ? C13a H131a . . .949 ? C13a H132a . . .952 ? C1a H12a . . .948 ? C1a H11a . . .954 ? C1a N1a . . 1.489(10) ? C1a C2a . . 1.515(10) ? C21a H211a . . .948 ? C21a H212a . . .950 ? C21a N2a . . 1.499(12) ? C21a C22a . . 1.516(14) ? C22a H221a . . .950 ? C22a O22a . . 1.425(10) ? C22a C23a . . 1.517(14) ? C23a H233a . . .941 ? C23a H232a . . .955 ? C23a H231a . . .957 ? C2a H22a . . .947 ? C2a H21a . . .950 ? C2a N2a . . 1.491(10) ? C31a H312a . . .951 ? C31a H311a . . .952 ? C31a N3a . . 1.478(11) ? C31a C32a . . 1.499(13) ? C32a H321a . . .952 ? C32a O32a . . 1.447(10) ? C32a C33a . . 1.513(14) ? C33a H331a . . .937 ? C33a H333a . . .952 ? C33a H332a . . .959 ? C3a H31a . . .951 ? C3a H32a . . .951 ? C3a N2a . . 1.488(10) ? C3a C4a . . 1.525(9) ? C41a H411a . . .949 ? C41a H412a . . .954 ? C41a N4a . . 1.483(11) ? C41a C42a . . 1.517(12) ? C42a H421a . . .947 ? C42a O42a . . 1.468(9) ? C42a C43a . . 1.508(13) ? C43a H431a . . .942 ? C43a H433a . . .947 ? C43a H432a . . .961 ? C4a H42a . . .948 ? C4a H41a . . .951 ? C4a N3a . . 1.491(10) ? C5a H51a . . .945 ? C5a H52a . . .952 ? C5a N3a . . 1.506(10) ? C5a C6a . . 1.518(10) ? C6a H62a . . .948 ? C6a H61a . . .952 ? C6a N4a . . 1.485(9) ? C7a H72a . . .950 ? C7a H71a . . .951 ? C7a N4a . . 1.488(10) ? C7a C8a . . 1.508(10) ? C8a H82a . . .942 ? C8a H81a . . .956 ? C8a N1a . . 1.488(10) ? O12a H1a . . .961 ? O22a H2a . . .982 ? O32a H3a . . .951 ? O42a H4a . . .956 ? C11b H111b . . .948 ? C11b H112b . . .948 ? C11b N1b . . 1.508(11) ? C11b C12b . . 1.526(13) ? C12b H121b . . .950 ? C12b O12b . . 1.417(9) ? C12b C13b . . 1.515(13) ? C13b H131b . . .945 ? C13b H133b . . .948 ? C13b H132b . . .949 ? C1b H11b . . .951(7) ? C1b H12b . . .952(7) ? C1b N1b . . 1.478(9) ? C1b C2b . . 1.508(10) ? C21b H212b . . .946 ? C21b H211b . . .946 ? C21b N2b . . 1.476(12) ? C21b C22b . . 1.514(14) ? C22b H221b . . .949 ? C22b O22b . . 1.418(10) ? C22b C23b . . 1.519(14) ? C23b H231b . . .942 ? C23b H233b . . .951 ? C23b H232b . . .957 ? C2b H21b . . .947 ? C2b H22b . . .955 ? C2b N2b . . 1.481(10) ? C31b H311b . . .950 ? C31b H312b . . .950 ? C31b N3b . . 1.479(12) ? C31b C32b . . 1.516(14) ? C32b H321b . . .946 ? C32b O32b . . 1.428(10) ? C32b C33b . . 1.521(14) ? C33b H332b . . .944 ? C33b H331b . . .952 ? C33b H333b . . .956 ? C3b H31b . . .948(7) ? C3b H32b . . .951(7) ? C3b N2b . . 1.497(10) ? C3b C4b . . 1.507(10) ? C41b H411b . . .949 ? C41b H412b . . .955 ? C41b C42b . . 1.477(13) ? C41b N4b . . 1.479(12) ? C42b H421b . . .949 ? C42b O42b . . 1.446(10) ? C42b C43b . . 1.519(15) ? C43b H431b . . .947(12) ? C43b H432b . . .948(12) ? C43b H433b . . .954(12) ? C4b H42b . . .946(7) ? C4b H41b . . .954(7) ? C4b N3b . . 1.491(10) ? C5b H51b . . .951 ? C5b H52b . . .951 ? C5b N3b . . 1.489(11) ? C5b C6b . . 1.507(11) ? C6b H62b . . .948(7) ? C6b H61b . . .948 ? C6b N4b . . 1.497(10) ? C7b H71b . . .949 ? C7b H72b . . .951(7) ? C7b N4b . . 1.482(10) ? C7b C8b . . 1.515(10) ? C8b H81b . . .950(7) ? C8b H82b . . .952(7) ? C8b N1b . . 1.474(10) ? O12b H1b . . .945(5) ? O22b H2b . . .956(5) ? O32b H3b . . .952(5) ? O42b H4b . . .951(5) ? N1c O2c . . 1.21(2) ? N1c O1c . . 1.22(2) ? N1c C4c . . 1.47(2) ? C1c O3c . . 1.297(10) ? C1c C6c . . 1.397(12) ? C1c C2c . . 1.410(11) ? C2c H2c . . .950 ? C2c C3c . . 1.389(13) ? C3c H3c . . .955 ? C3c C4c . . 1.373(15) ? C4c C5c . . 1.392(16) ? C5c H5c . . .947 ? C5c C6c . . 1.369(14) ? C6c H6c . . .950 ? N1d O1d . . 1.219(17) ? N1d O2d . . 1.26(2) ? N1d C4d . . 1.439(17) ? C1d O3d . . 1.293(10) ? C1d C6d . . 1.405(11) ? C1d C2d . . 1.412(11) ? C2d H2d . . .950 ? C2d C3d . . 1.390(11) ? C3d H3d . . .947 ? C3d C4d . . 1.383(12) ? C4d C5d . . 1.389(15) ? C5d H5d . . .956 ? C5d C6d . . 1.380(13) ? C6d H6d . . .945 ? Cl1e O1e . . 1.413(7) ? Cl1e O3e . . 1.417(7) ? Cl1e O4e . . 1.425(9) ? Cl1e O2e . . 1.440(8) ? Cl1f O3f . . 1.385(8) ? Cl1f O4f . . 1.421(8) ? Cl1f O2f . . 1.423(7) ? Cl1f O1f . . 1.442(7) ? O5e H51e . . .781 ? O5e H52e . . .840 ? O5f H52f . . .780 ? O5f H51f . . .831 ? _cod_database_code 2010535