#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008993.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_2008993 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 1733 _journal_page_last 1736 _publ_section_title ; Novel compounds from 1,2-indanedione and 3,5-dimethoxyaniline ; _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 'Bruce Taylor' 'Patrick J. Carroll ' "Madeleine M. Joulli\'e " _chemical_formula_moiety 'C43 H34 N2 O7 , C43 H34 N2 O7 , 2C H2 Cl2' _chemical_formula_sum 'C88 H72 Cl4 N4 O14' _chemical_formula_weight 1551.36 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 7.95740(10) _cell_length_b 19.4192(3) _cell_length_c 24.2174(4) _cell_angle_alpha 90 _cell_angle_beta 91.406(2) _cell_angle_gamma 90 _cell_volume 3741.09(10) _cell_formula_units_Z 2 _cell_measurement_temperature 200 _exptl_crystal_density_diffrn 1.377 _diffrn_ambient_temperature 200 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_occupancy O22 .3457(3) .5599(2) .62936(13) .0402(11) Uani 1.000 O23 .2071(3) .40293(15) .65000(11) .0334(9) Uani 1.000 O28 -.0917(3) .5284(2) .42805(12) .0409(11) Uani 1.000 O30 .0932(3) .34368(14) .54287(12) .0348(9) Uani 1.000 O41 .4777(4) .15431(14) .55207(12) .0393(12) Uani 1.000 O49 .3143(4) .1511(2) .80162(12) .0528(12) Uani 1.000 O51 .8443(4) .1580(2) .70745(13) .0487(12) Uani 1.000 N21 .4582(4) .5336(2) .51633(13) .0318(12) Uani 1.000 N42 .3499(4) .2585(2) .62752(13) .0313(12) Uani 1.000 C1 .4926(5) .5581(2) .6176(2) .0303(12) Uani 1.000 C2 .6359(5) .5888(2) .6475(2) .0306(12) Uani 1.000 C3 .6435(6) .6178(2) .7000(2) .0413(14) Uani 1.000 C4 .7979(6) .6383(3) .7215(2) .0498(16) Uani 1.000 C5 .9417(6) .6300(3) .6905(2) .0517(17) Uani 1.000 C6 .9348(5) .6025(2) .6378(2) .0393(12) Uani 1.000 C7 .7800(5) .5828(2) .6160(2) .0330(12) Uani 1.000 C8 .7371(5) .5527(2) .5598(2) .0296(12) Uani 1.000 C9 .5616(4) .5212(2) .56542(14) .0260(12) Uani 1.000 C10 .5727(4) .4421(2) .57413(14) .0243(12) Uani 1.000 C11 .6397(5) .4219(2) .63047(15) .0263(12) Uani 1.000 C12 .8044(5) .4170(2) .6507(2) .0344(12) Uani 1.000 C13 .8339(5) .3963(2) .7041(2) .0395(12) Uani 1.000 C14 .7002(6) .3801(2) .7387(2) .0417(14) Uani 1.000 C15 .5370(5) .3840(2) .7194(2) .0366(12) Uani 1.000 C16 .5065(5) .4029(2) .66498(15) .0283(12) Uani 1.000 C17 .3490(4) .4037(2) .6326(2) .0256(12) Uani 1.000 C18 .3969(4) .4056(2) .57039(14) .0237(12) Uani 1.000 C19 .2693(5) .4390(2) .5328(2) .0277(12) Uani 1.000 C20 .3034(4) .5028(2) .50829(14) .0253(12) Uani 1.000 C24 .1841(5) .5346(2) .47265(15) .0310(12) Uani 1.000 C25 .0339(5) .5019(2) .46065(15) .0314(12) Uani 1.000 C26 -.0025(5) .4369(2) .4834(2) .0304(12) Uani 1.000 C27 .1158(4) .4075(2) .5191(2) .0276(12) Uani 1.000 C29 -.0692(6) .5958(3) .4068(2) .0583(17) Uani 1.000 C31 -.0506(5) .3042(2) .5273(2) .0482(14) Uani 1.000 C32 .4373(4) .3329(2) .55000(15) .0237(12) Uani 1.000 C33 .5059(5) .3197(2) .4943(2) .0284(12) Uani 1.000 C34 .5444(5) .3630(2) .4513(2) .0339(12) Uani 1.000 C35 .6194(6) .3335(3) .4050(2) .0428(16) Uani 1.000 C36 .6575(6) .2656(2) .4019(2) .0457(16) Uani 1.000 C37 .6160(5) .2212(2) .4447(2) .0379(12) Uani 1.000 C38 .5407(5) .2491(2) .49014(15) .0303(12) Uani 1.000 C39 .4830(5) .2156(2) .5415(2) .0290(12) Uani 1.000 C40 .4242(4) .2730(2) .57771(15) .0250(12) Uani 1.000 C43 .4321(5) .2235(2) .6710(2) .0326(12) Uani 1.000 C44 .3393(5) .2034(2) .7159(2) .0363(12) Uani 1.000 C45 .4168(5) .1687(2) .7594(2) .0392(12) Uani 1.000 C46 .5872(6) .1519(2) .7586(2) .0404(12) Uani 1.000 C47 .6775(5) .1720(2) .7131(2) .0383(12) Uani 1.000 C48 .6031(5) .2090(2) .66977(15) .0319(12) Uani 1.000 C50 .3873(6) .1162(3) .8479(2) .0520(16) Uani 1.000 C52 .9186(6) .1068(3) .7423(2) .0549(17) Uani 1.000 O22' .3704(4) .0838(2) .13616(13) .0402(12) Uani 1.000 O23' .2262(3) .24100(15) .15537(11) .0336(9) Uani 1.000 O28' -.0379(4) .0953(2) -.06838(13) .0466(12) Uani 1.000 O30' .1077(3) .29476(14) .04453(12) .0345(10) Uani 1.000 O41' .4753(4) .48935(14) .05375(12) .0379(12) Uani 1.000 O49' .4226(4) .4838(2) .31407(11) .0434(10) Uani 1.000 O51' .9091(3) .4780(2) .20340(13) .0474(11) Uani 1.000 N21' .4868(4) .1077(2) .02342(13) .0300(12) Uani 1.000 N42' .3788(4) .3852(2) .13526(12) .0276(12) Uani 1.000 C1' .5184(5) .0865(2) .1249(2) .0280(12) Uani 1.000 C2' .6619(5) .0568(2) .1556(2) .0336(12) Uani 1.000 C3' .6684(6) .0284(2) .2090(2) .0413(12) Uani 1.000 C4' .8195(6) .0091(3) .2313(2) .0524(16) Uani 1.000 C5' .9677(6) .0172(3) .2007(2) .0495(17) Uani 1.000 C6' .9602(5) .0443(2) .1476(2) .0410(14) Uani 1.000 C7' .8064(5) .0637(2) .1252(2) .0313(12) Uani 1.000 C8' .7670(5) .0928(2) .0687(2) .0316(12) Uani 1.000 C9' .5868(5) .1224(2) .0730(2) .0277(12) Uani 1.000 C10' .5937(4) .2021(2) .07947(15) .0256(12) Uani 1.000 C11' .6602(5) .2257(2) .13588(15) .0263(12) Uani 1.000 C12' .8251(5) .2308(2) .1546(2) .0317(12) Uani 1.000 C13' .8541(5) .2533(2) .2091(2) .0368(12) Uani 1.000 C14' .7216(5) .2681(2) .2433(2) .0371(12) Uani 1.000 C15' .5563(5) .2619(2) .2244(2) .0322(12) Uani 1.000 C16' .5287(5) .2409(2) .16981(15) .0293(12) Uani 1.000 C17' .3685(5) .2389(2) .1379(2) .0273(12) Uani 1.000 C18' .4165(4) .2369(2) .07584(14) .0247(12) Uani 1.000 C19' .2902(4) .2006(2) .03829(14) .0256(12) Uani 1.000 C20' .3290(5) .1357(2) .0155(2) .0303(12) Uani 1.000 C24' .2142(5) .1027(2) -.0192(2) .0310(12) Uani 1.000 C25' .0636(5) .1342(2) -.0337(2) .0331(12) Uani 1.000 C26' .0237(5) .1988(2) -.0144(2) .0314(12) Uani 1.000 C27' .1378(5) .2307(2) .02225(15) .0290(12) Uani 1.000 C29' -.1914(6) .1233(3) -.0860(2) .0465(14) Uani 1.000 C31' -.0305(6) .3331(3) .0245(2) .0486(16) Uani 1.000 C32' .4493(4) .3092(2) .05577(14) .0247(12) Uani 1.000 C33' .5073(5) .3233(2) -.0014(2) .0272(12) Uani 1.000 C34' .5406(5) .2798(2) -.0453(2) .0363(12) Uani 1.000 C35' .6098(6) .3074(2) -.0932(2) .0459(16) Uani 1.000 C36' .6413(7) .3778(3) -.0975(2) .0514(18) Uani 1.000 C37' .6063(6) .4218(2) -.0537(2) .0431(14) Uani 1.000 C38' .5391(5) .3943(2) -.0071(2) .0306(12) Uani 1.000 C39' .4857(5) .4279(2) .0443(2) .0290(12) Uani 1.000 C40' .4401(4) .3707(2) .08290(15) .0260(12) Uani 1.000 C43' .4777(5) .4175(2) .17604(15) .0273(12) Uani 1.000 C44' .4045(5) .4367(2) .2259(2) .0336(12) Uani 1.000 C45' .5047(5) .4687(2) .2661(2) .0353(12) Uani 1.000 C46' .6733(5) .4820(2) .2585(2) .0366(12) Uani 1.000 C47' .7423(5) .4630(2) .2086(2) .0360(12) Uani 1.000 C48' .6477(5) .4304(2) .1678(2) .0343(12) Uani 1.000 C50' .5138(6) .5227(2) .3556(2) .0450(14) Uani 1.000 C52' .9869(6) .4574(3) .1537(2) .0506(14) Uani 1.000 Cl1 .1685(3) .27961(12) .3801(2) .1403(13) Uani 1.000 Cl2 .0204(2) .39638(13) .32072(8) .1001(8) Uani 1.000 C53 .1840(8) .3658(3) .3634(2) .066(2) Uani 1.000 Cl1' .1717(3) .37251(12) -.11530(13) .1283(13) Uani 1.000 Cl2' -.0069(2) .27122(13) -.18311(9) .1032(9) Uani 1.000 C53' .1732(9) .2895(4) -.1432(3) .093(3) Uani 1.000 H3 .5465 .6233 .7202 .0550 Uiso 1.000 H4 .8058 .6577 .7566 .0660 Uiso 1.000 H5 1.0452 .6432 .7057 .0690 Uiso 1.000 H6 1.0318 .5974 .6175 .0520 Uiso 1.000 H8A .8181 .5177 .5500 .0390 Uiso 1.000 H8B .7360 .5883 .5317 .0390 Uiso 1.000 H10 .6454 .4224 .54611 .0320 Uiso 1.000 H12 .8937 .4277 .6282 .0460 Uiso 1.000 H13 .9439 .3928 .7177 .0520 Uiso 1.000 H14 .7225 .3667 .7750 .0560 Uiso 1.000 H15 .4485 .3740 .7424 .0490 Uiso 1.000 H21 .47890 .58050 .50040 .0600 Uiso 1.000 H24 .2067 .5774 .45730 .0410 Uiso 1.000 H26 -.1029 .4144 .4747 .0410 Uiso 1.000 H29A -.169 .6095 .3864 .0870 Uiso 1.000 H29B .025 .5962 .3829 .0870 Uiso 1.000 H29C -.049 .6273 .4368 .0870 Uiso 1.000 H31A -.1492 .3252 .5420 .0720 Uiso 1.000 H31B -.039 .2584 .5417 .0720 Uiso 1.000 H31C -.061 .3024 .4878 .0720 Uiso 1.000 H34 .5215 .4099 .4528 .0450 Uiso 1.000 H35 .6439 .3618 .3753 .0570 Uiso 1.000 H36 .7114 .2486 .3711 .0610 Uiso 1.000 H37 .6384 .1743 .4426 .0500 Uiso 1.000 H42 .25820 .28720 .63960 .0600 Uiso 1.000 H44 .2250 .2132 .7168 .0480 Uiso 1.000 H46 .6386 .1279 .7876 .0540 Uiso 1.000 H48 .6670 .2238 .64038 .0430 Uiso 1.000 H50A .3005 .1026 .8725 .0780 Uiso 1.000 H50B .465 .1464 .8670 .0780 Uiso 1.000 H50C .446 .0761 .8355 .0780 Uiso 1.000 H52A 1.0309 .0976 .7308 .0820 Uiso 1.000 H52B .853 .0653 .7399 .0820 Uiso 1.000 H52C .922 .1229 .7798 .0820 Uiso 1.000 H3' .5706 .0230 .2288 .0550 Uiso 1.000 H4' .8257 -.0095 .2667 .0700 Uiso 1.000 H5' 1.0709 .0043 .2162 .0660 Uiso 1.000 H6' 1.0575 .0494 .1275 .0550 Uiso 1.000 H10' .6645 .2214 .05077 .0340 Uiso 1.000 H12' .9137 .2197 .1319 .0420 Uiso 1.000 H13' .9640 .2584 .2225 .0490 Uiso 1.000 H14' .7439 .2824 .2794 .0500 Uiso 1.000 H15' .4671 .2714 .2473 .0430 Uiso 1.000 H21' .50110 .06530 .00040 .0600 Uiso 1.000 H24' .2384 .0591 -.0327 .0410 Uiso 1.000 H26' -.0758 .2205 -.0254 .0420 Uiso 1.000 H29D -.2492 .0911 -.1098 .0700 Uiso 1.000 H29E -.1719 .1652 -.1058 .0700 Uiso 1.000 H29F -.2587 .1327 -.0546 .0700 Uiso 1.000 H31D -.026 .3787 .0397 .0730 Uiso 1.000 H31E -.1328 .3110 .0350 .0730 Uiso 1.000 H31F -.027 .3357 -.0151 .0730 Uiso 1.000 H34' .5173 .2330 -.0429 .0480 Uiso 1.000 H35' .6350 .2784 -.1224 .0610 Uiso 1.000 H36' .6858 .3955 -.1297 .0680 Uiso 1.000 H37' .6282 .4688 -.0562 .0570 Uiso 1.000 H42' .28150 .35760 .14490 .0600 Uiso 1.000 H44' .2914 .4282 .2319 .0450 Uiso 1.000 H46' .7387 .5031 .2860 .0490 Uiso 1.000 H48' .6970 .4172 .1350 .0460 Uiso 1.000 H50D .4426 .5310 .3863 .0680 Uiso 1.000 H50E .549 .5658 .3403 .0680 Uiso 1.000 H50F .611 .4971 .3679 .0680 Uiso 1.000 H52D 1.1025 .4717 .1547 .0760 Uiso 1.000 H52E .930 .4783 .1227 .0760 Uiso 1.000 H52F .981 .4082 .1503 .0760 Uiso 1.000 H81' .7707 .0571 .0407 .0420 Uiso 1.000 H82' .8462 .1288 .0595 .0420 Uiso 1.000 H53A .2896 .3733 .3451 .0880 Uiso 1.000 H53B .1870 .3925 .3972 .0880 Uiso 1.000 H53C .1827 .2563 -.1133 .1230 Uiso 1.000 H53D .2712 .2844 -.1658 .1230 Uiso 1.000 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 O22 .0280(15) .043(2) .050(2) .0010(12) .0082(12) -.0070(14) O23 .0301(14) .035(2) .0355(14) .0037(12) .0062(11) .0007(12) O28 .0351(15) .043(2) .044(2) .0048(13) -.0087(12) .0062(14) O30 .0313(14) .0269(14) .046(2) -.0028(11) -.0049(12) .0076(12) O41 .059(2) .022(2) .037(2) .0032(13) .0051(13) .0020(12) O49 .058(2) .067(2) .034(2) .004(2) .0104(14) .0234(15) O51 .038(2) .061(2) .047(2) .0099(15) .0007(13) .019(2) N21 .032(2) .030(2) .033(2) -.0038(13) -.0046(13) .0044(15) N42 .036(2) .030(2) .028(2) .0039(13) .0034(13) .0073(13) C1 .032(2) .024(2) .035(2) .001(2) .003(2) .005(2) C2 .039(2) .022(2) .031(2) .003(2) .004(2) -.003(2) C3 .050(3) .036(2) .038(2) .001(2) .006(2) -.006(2) C4 .065(3) .051(3) .033(2) -.009(2) -.005(2) -.016(2) C5 .051(3) .045(3) .058(3) -.012(2) -.018(2) -.007(2) C6 .034(2) .039(2) .045(2) -.005(2) .000(2) -.001(2) C7 .031(2) .025(2) .043(2) -.0035(15) .002(2) -.001(2) C8 .031(2) .026(2) .032(2) -.0029(15) .0039(15) -.001(2) C9 .029(2) .025(2) .024(2) -.0041(14) .0030(14) .0040(15) C10 .027(2) .019(2) .027(2) -.0015(13) .0047(14) -.0020(15) C11 .030(2) .022(2) .027(2) -.0004(14) .0019(14) -.0013(14) C12 .034(2) .034(2) .035(2) -.002(2) -.003(2) .000(2) C13 .035(2) .045(2) .038(2) .000(2) -.012(2) -.004(2) C14 .046(2) .053(3) .026(2) .007(2) -.004(2) .001(2) C15 .041(2) .040(2) .029(2) .000(2) .002(2) -.007(2) C16 .036(2) .026(2) .023(2) .001(2) .0058(14) -.001(2) C17 .024(2) .022(2) .031(2) .0013(14) .0044(14) -.004(2) C18 .027(2) .019(2) .025(2) -.0020(14) .0008(13) .0000(14) C19 .025(2) .023(2) .035(2) .0009(14) .0002(15) .002(2) C20 .029(2) .024(2) .023(2) .0008(14) .0036(14) -.0025(14) C24 .038(2) .029(2) .026(2) .004(2) .0014(15) .001(2) C25 .036(2) .034(2) .024(2) .006(2) -.0007(15) -.003(2) C26 .028(2) .032(2) .031(2) .0013(15) -.0013(15) -.001(2) C27 .031(2) .022(2) .030(2) .0003(15) .0032(14) -.001(2) C29 .055(3) .048(3) .071(3) .006(2) -.016(2) .028(2) C31 .035(2) .033(2) .076(3) -.011(2) -.012(2) .000(2) C32 .020(2) .021(2) .030(2) -.0014(13) -.0011(13) -.0037(15) C33 .030(2) .025(2) .030(2) .0016(15) -.0020(15) -.002(2) C34 .040(2) .032(2) .030(2) .000(2) .006(2) .004(2) C35 .056(3) .048(3) .025(2) -.004(2) .012(2) .003(2) C36 .066(3) .038(3) .034(2) .001(2) .018(2) -.005(2) C37 .046(2) .036(2) .032(2) .000(2) .008(2) -.006(2) C38 .035(2) .032(2) .024(2) -.002(2) .0017(15) .000(2) C39 .033(2) .026(2) .028(2) .004(2) -.0014(15) .000(2) C40 .027(2) .022(2) .026(2) .0000(14) .0004(14) -.0007(15) C43 .040(2) .025(2) .033(2) .000(2) .002(2) .003(2) C44 .040(2) .036(2) .033(2) .001(2) .005(2) .006(2) C45 .049(2) .038(2) .031(2) .004(2) .009(2) .005(2) C46 .049(2) .040(2) .032(2) .001(2) -.002(2) .008(2) C47 .041(2) .039(2) .035(2) .006(2) .000(2) .003(2) C48 .039(2) .034(2) .023(2) .001(2) .0051(15) .001(2) C50 .063(3) .063(3) .030(2) -.002(2) .003(2) .012(2) C52 .046(3) .058(3) .060(3) .010(2) -.010(2) .015(2) O22' .035(2) .041(2) .045(2) .0005(12) .0085(13) .0084(14) O23' .0271(14) .039(2) .0352(14) -.0003(11) .0082(11) .0001(13) O28' .039(2) .048(2) .052(2) -.0013(14) -.0162(14) -.0138(15) O30' .0327(14) .0286(15) .042(2) .0078(11) -.0048(12) -.0034(12) O41' .055(2) .021(2) .038(2) -.0006(13) .0064(13) .0031(12) O49' .049(2) .053(2) .0287(13) -.0122(14) .0095(12) -.0157(13) O51' .0303(15) .067(2) .045(2) -.0078(14) .0023(12) -.010(2) N21' .035(2) .026(2) .029(2) .0061(13) .0007(13) -.0032(14) N42' .031(2) .028(2) .024(2) -.0024(12) .0059(12) -.0044(13) C1' .028(2) .023(2) .033(2) -.0010(14) .0023(15) -.002(2) C2' .032(2) .030(2) .039(2) .002(2) .004(2) .004(2) C3' .050(2) .037(2) .037(2) .003(2) .006(2) .011(2) C4' .056(3) .058(3) .043(2) .007(2) -.004(2) .013(2) C5' .047(3) .053(3) .048(3) .008(2) -.011(2) .010(2) C6' .031(2) .040(2) .052(3) .002(2) -.002(2) .010(2) C7' .035(2) .024(2) .035(2) -.002(2) .002(2) .004(2) C8' .030(2) .032(2) .033(2) .004(2) .0064(15) .003(2) C9' .030(2) .023(2) .030(2) .0002(14) .0000(15) .003(2) C10' .021(2) .029(2) .027(2) .0003(14) .0021(13) .002(2) C11' .033(2) .021(2) .025(2) -.0006(14) .0005(14) .0007(14) C12' .027(2) .036(2) .032(2) .000(2) .0015(15) .003(2) C13' .037(2) .043(2) .030(2) -.003(2) -.006(2) .001(2) C14' .050(2) .037(2) .024(2) .000(2) -.007(2) .000(2) C15' .037(2) .036(2) .024(2) .001(2) .006(2) -.003(2) C16' .032(2) .028(2) .028(2) .0005(15) .0002(15) .003(2) C17' .030(2) .023(2) .029(2) .0000(15) .0023(15) -.001(2) C18' .024(2) .024(2) .026(2) -.0024(14) .0006(14) .0001(15) C19' .029(2) .024(2) .024(2) -.0015(14) .0018(14) .0027(15) C20' .036(2) .027(2) .028(2) -.005(2) .000(2) .000(2) C24' .036(2) .030(2) .027(2) .001(2) -.0013(15) -.004(2) C25' .037(2) .036(2) .026(2) -.008(2) -.003(2) -.003(2) C26' .027(2) .035(2) .032(2) .000(2) -.0026(15) .005(2) C27' .029(2) .029(2) .029(2) .0004(15) .0036(14) -.001(2) C29' .043(2) .053(3) .043(2) .002(2) -.008(2) -.007(2) C31' .049(3) .035(2) .061(3) .012(2) -.017(2) -.006(2) C32' .026(2) .027(2) .021(2) .0001(14) -.0020(13) .0022(15) C33' .034(2) .023(2) .025(2) .0030(15) .0060(14) -.0028(15) C34' .046(2) .033(2) .030(2) .003(2) .004(2) .002(2) C35' .071(3) .038(3) .029(2) .004(2) .009(2) -.001(2) C36' .082(4) .045(3) .028(2) .004(2) .020(2) .006(2) C37' .060(3) .032(2) .038(2) .002(2) .015(2) .008(2) C38' .037(2) .024(2) .031(2) .005(2) .002(2) .002(2) C39' .031(2) .027(2) .029(2) .002(2) .0003(15) .000(2) C40' .028(2) .027(2) .023(2) -.0007(14) .0009(14) -.0038(15) C43' .036(2) .024(2) .022(2) -.0005(15) .0034(14) .0008(14) C44' .037(2) .032(2) .032(2) -.003(2) .006(2) -.003(2) C45' .046(2) .036(2) .024(2) -.003(2) .003(2) -.008(2) C46' .043(2) .039(2) .028(2) -.003(2) .003(2) -.009(2) C47' .034(2) .038(2) .036(2) -.003(2) -.002(2) -.003(2) C48' .033(2) .038(2) .032(2) .001(2) .001(2) -.005(2) C50' .059(3) .044(2) .032(2) -.006(2) .001(2) -.015(2) C52' .037(2) .069(3) .046(2) .004(2) .005(2) -.004(2) Cl1 .114(2) .0657(12) .240(3) -.0108(12) -.019(2) -.001(2) Cl2 .0702(10) .137(2) .0923(12) -.0098(11) -.0125(9) .0204(12) C53 .068(4) .071(4) .058(3) .000(3) .005(3) -.010(3) Cl1' .127(2) .0727(13) .185(3) .0099(12) .000(2) -.0046(15) Cl2' .0827(12) .124(2) .1026(14) .0329(11) -.0014(10) .0000(12) C53' .083(5) .086(5) .110(6) .025(4) .009(4) -.002(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 Cl1 C53 . . 1.727(6) no Cl2 C53 . . 1.746(6) no Cl1' C53' . . 1.748(8) no Cl2' C53' . . 1.745(7) no O22 C1 . . 1.210(5) no O23 C17 . . 1.215(4) no O28 C29 . . 1.419(7) no O28 C25 . . 1.359(5) no O30 C27 . . 1.380(5) no O30 C31 . . 1.421(5) no O41 C39 . . 1.218(5) no O49 C45 . . 1.367(5) no O49 C50 . . 1.422(6) no O51 C52 . . 1.423(6) no O51 C47 . . 1.365(5) no O22' C1' . . 1.217(5) no O23' C17' . . 1.219(5) no O28' C29' . . 1.394(6) no O28' C25' . . 1.377(5) no O30' C27' . . 1.379(5) no O30' C31' . . 1.405(6) no O41' C39' . . 1.218(5) no O49' C45' . . 1.378(5) no O49' C50' . . 1.440(6) no O51' C52' . . 1.424(6) no O51' C47' . . 1.368(5) no N21 C20 . . 1.379(5) no N21 C9 . . 1.449(5) no N42 C43 . . 1.402(6) no N42 C40 . . 1.385(5) no N21 H21 . . 1.0043 no N42 H42 . . .9691 no N21' C9' . . 1.452(6) no N21' C20' . . 1.377(5) no N42' C40' . . 1.398(5) no N42' C43' . . 1.396(5) no N21' H21' . . 1.0024 no N42' H42' . . .9747 no C1 C9 . . 1.564(6) no C1 C2 . . 1.463(6) no C2 C7 . . 1.398(6) no C2 C3 . . 1.391(7) no C3 C4 . . 1.381(7) no C4 C5 . . 1.393(7) no C5 C6 . . 1.383(7) no C6 C7 . . 1.382(6) no C7 C8 . . 1.513(7) no C8 C9 . . 1.534(5) no C9 C10 . . 1.553(5) no C10 C18 . . 1.569(5) no C10 C11 . . 1.505(5) no C11 C12 . . 1.391(6) no C11 C16 . . 1.415(5) no C12 C13 . . 1.369(7) no C13 C14 . . 1.406(6) no C14 C15 . . 1.371(6) no C15 C16 . . 1.384(6) no C16 C17 . . 1.462(5) no C17 C18 . . 1.564(6) no C18 C32 . . 1.532(5) no C18 C19 . . 1.495(5) no C19 C27 . . 1.399(5) no C19 C20 . . 1.403(6) no C20 C24 . . 1.410(5) no C24 C25 . . 1.378(6) no C25 C26 . . 1.410(6) no C26 C27 . . 1.385(6) no C32 C33 . . 1.490(6) no C32 C40 . . 1.348(5) no C33 C34 . . 1.379(6) no C33 C38 . . 1.403(6) no C34 C35 . . 1.405(7) no C35 C36 . . 1.355(7) no C36 C37 . . 1.394(6) no C37 C38 . . 1.377(6) no C38 C39 . . 1.486(6) no C39 C40 . . 1.500(6) no C43 C44 . . 1.385(6) no C43 C48 . . 1.391(6) no C44 C45 . . 1.383(6) no C45 C46 . . 1.395(6) no C46 C47 . . 1.386(7) no C47 C48 . . 1.392(6) no C3 H3 . . .930(7) no C4 H4 . . .930(7) no C5 H5 . . .930(7) no C6 H6 . . .931(6) no C8 H8B . . .970(6) no C8 H8A . . .970(6) no C10 H10 . . .980(5) no C12 H12 . . .930(6) no C13 H13 . . .930(6) no C14 H14 . . .930(7) no C15 H15 . . .929(6) no C24 H24 . . .930(5) no C26 H26 . . .930(6) no C29 H29B . . .96(3) no C29 H29A . . .96(2) no C29 H29C . . .960(10) no C31 H31A . . .960(16) no C31 H31B . . .959(16) no C31 H31C . . .959(7) no C34 H34 . . .930(6) no C35 H35 . . .930(7) no C36 H36 . . .930(7) no C37 H37 . . .930(6) no C44 H44 . . .930(6) no C46 H46 . . .929(6) no C48 H48 . . .930(5) no C50 H50A . . .960(16) no C50 H50C . . .96(2) no C50 H50B . . .96(2) no C52 H52B . . .961(17) no C52 H52C . . .960(10) no C52 H52A . . .959(16) no C1' C9' . . 1.548(6) no C1' C2' . . 1.465(6) no C2' C3' . . 1.406(7) no C2' C7' . . 1.387(6) no C3' C4' . . 1.359(7) no C4' C5' . . 1.417(7) no C5' C6' . . 1.389(7) no C6' C7' . . 1.379(6) no C7' C8' . . 1.506(7) no C8' C9' . . 1.551(6) no C9' C10' . . 1.556(5) no C10' C11' . . 1.523(5) no C10' C18' . . 1.564(5) no C11' C12' . . 1.381(6) no C11' C16' . . 1.378(5) no C12' C13' . . 1.404(7) no C13' C14' . . 1.387(6) no C14' C15' . . 1.387(6) no C15' C16' . . 1.396(6) no C16' C17' . . 1.475(6) no C17' C18' . . 1.560(6) no C18' C32' . . 1.511(5) no C18' C19' . . 1.513(5) no C19' C27' . . 1.393(5) no C19' C20' . . 1.413(6) no C20' C24' . . 1.383(6) no C24' C25' . . 1.383(6) no C25' C26' . . 1.379(6) no C26' C27' . . 1.399(6) no C32' C33' . . 1.495(6) no C32' C40' . . 1.366(5) no C33' C38' . . 1.409(6) no C33' C34' . . 1.389(6) no C34' C35' . . 1.403(7) no C35' C36' . . 1.394(7) no C36' C37' . . 1.395(7) no C37' C38' . . 1.369(7) no C38' C39' . . 1.477(6) no C39' C40' . . 1.502(6) no C43' C44' . . 1.404(6) no C43' C48' . . 1.395(6) no C44' C45' . . 1.390(6) no C45' C46' . . 1.383(6) no C46' C47' . . 1.389(7) no C47' C48' . . 1.381(6) no C3' H3' . . .930(7) no C4' H4' . . .930(7) no C5' H5' . . .929(7) no C6' H6' . . .930(6) no C8' H81' . . .971(6) no C8' H82' . . .971(6) no C10' H10' . . .980(5) no C12' H12' . . .930(6) no C13' H13' . . .931(6) no C14' H14' . . .930(7) no C15' H15' . . .930(6) no C24' H24' . . .929(6) no C26' H26' . . .930(6) no C29' H29D . . .96(2) no C29' H29F . . .958(12) no C29' H29E . . .96(2) no C31' H31D . . .959(17) no C31' H31F . . .961(7) no C31' H31E . . .960(14) no C34' H34' . . .930(6) no C35' H35' . . .930(6) no C36' H36' . . .930(7) no C37' H37' . . .931(6) no C44' H44' . . .930(6) no C46' H46' . . .930(6) no C48' H48' . . .931(7) no C50' H50F . . .961(17) no C50' H50E . . .960(18) no C50' H50D . . .959(15) no C52' H52F . . .960(8) no C52' H52E . . .957(18) no C52' H52D . . .961(14) no C53 H53B . . .969(7) no C53 H53A . . .971(9) no C53' H53C . . .971(11) no C53' H53D . . .969(10) no _cod_database_code 2008993