data_2012375 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1457 _journal_page_last 1459 _publ_section_title ; Tetrabenzo-24-crown-8 tris(1,2-dichloroethane) solvate ; loop_ _publ_author_name 'Bryan, Jeffrey C.' 'Levitskaia, Tatiana G.' _chemical_name_common ; tetrabenzo-24-crown-8 tris(1,2-dichloroethane) ; _chemical_formula_moiety 'C32 H32 O8 , 3C2 H4 Cl2' _chemical_formula_sum 'C38 H44 Cl6 O8' _chemical_formula_iupac 'C32 H32 O8 , 3C2 H4 Cl2' _chemical_formula_weight 841.43 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.478(2) _cell_length_b 14.3841(18) _cell_length_c 21.381(2) _cell_angle_alpha 97.144(10) _cell_angle_beta 97.854(10) _cell_angle_gamma 103.405(11) _cell_volume 3941.6(9) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_density_diffrn 1.418 _diffrn_ambient_temperature 100 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_refinement_flags _atom_site_occupancy _atom_site_type_symbol O1 .44016(11) .09195(11) .49109(7) .0196(4) Uani . . 1.000 O O2 .52622(11) .15340(10) .39864(7) .0179(4) Uani . . 1.000 O O3 .43188(11) .12168(11) .26344(7) .0187(4) Uani . . 1.000 O O4 .26313(11) .16004(11) .21696(7) .0184(4) Uani . . 1.000 O O5 .12365(11) .24525(10) .28704(7) .0171(4) Uani . . 1.000 O O6 .03819(11) .18540(10) .37954(7) .0166(4) Uani . . 1.000 O O7 .05773(11) .01594(10) .43608(7) .0165(4) Uani . . 1.000 O O8 .22775(11) -.02349(10) .48229(7) .0197(4) Uani . . 1.000 O C1 .50479(16) .18322(16) .50568(10) .0192(6) Uani . . 1.000 C C2 .55107(16) .21701(15) .45477(10) .0183(6) Uani . . 1.000 C C3 .61637(17) .30937(17) .46397(11) .0254(7) Uani . . 1.000 C C4 .6351(2) .36853(18) .52311(12) .0328(8) Uani . . 1.000 C C5 .5905(2) .33548(19) .57286(12) .0356(8) Uani . . 1.000 C C6 .52556(18) .24226(18) .56454(11) .0273(7) Uani . . 1.000 C C7 .57468(16) .18429(16) .34668(10) .0199(6) Uani . . 1.000 C C8 .53091(16) .10892(16) .28821(10) .0201(6) Uani . . 1.000 C C9 .37602(16) .05897(15) .21049(10) .0180(6) Uani . . 1.000 C C10 .28296(16) .07956(15) .18514(10) .0179(6) Uani . . 1.000 C C11 .21948(17) .01968(17) .13192(11) .0246(7) Uani . . 1.000 C C12 .24815(19) -.06051(19) .10349(12) .0310(8) Uani . . 1.000 C C13 .33975(19) -.07967(18) .12771(12) .0304(7) Uani . . 1.000 C C14 .40402(17) -.02041(17) .18133(11) .0238(7) Uani . . 1.000 C C15 .17348(16) .18803(16) .19016(10) .0191(6) Uani . . 1.000 C C16 .16702(16) .27612(15) .23310(10) .0180(6) Uani . . 1.000 C C17 .11182(15) .31617(15) .33175(10) .0158(5) Uani . . 1.000 C C18 .06595(15) .28380(14) .38320(10) .0153(6) Uani . . 1.000 C C19 .05165(16) .35017(15) .43162(10) .0183(6) Uani . . 1.000 C C20 .08309(17) .44924(16) .42934(11) .0214(6) Uani . . 1.000 C C21 .12666(17) .48070(16) .37873(11) .0222(6) Uani . . 1.000 C C22 .14107(16) .41449(15) .32960(10) .0195(6) Uani . . 1.000 C C23 -.01802(16) .14784(15) .42687(10) .0173(6) Uani . . 1.000 C C24 -.03746(15) .03941(15) .41408(10) .0171(6) Uani . . 1.000 C C25 .05629(16) -.08002(14) .42776(10) .0168(6) Uani . . 1.000 C C26 .14913(17) -.10180(15) .45275(10) .0194(6) Uani . . 1.000 C C27 .15451(19) -.19785(16) .44672(12) .0267(7) Uani . . 1.000 C C28 .0684(2) -.27133(16) .41644(13) .0320(8) Uani . . 1.000 C C29 -.0221(2) -.25033(16) .39236(12) .0293(7) Uani . . 1.000 C C30 -.02863(18) -.15446(16) .39791(10) .0221(6) Uani . . 1.000 C C31 .32013(16) -.04311(16) .51300(11) .0228(7) Uani . . 1.000 C C32 .39558(17) .05144(17) .54165(10) .0227(7) Uani . . 1.000 C O11 .90683(11) .26221(10) .19633(7) .0162(4) Uani . . 1.000 O O12 .99351(11) .35766(10) .11605(6) .0148(4) Uani . . 1.000 O O13 .94295(10) .52824(10) .06966(7) .0155(4) Uani . . 1.000 O O14 .76390(10) .54436(10) .02110(7) .0154(4) Uani . . 1.000 O O15 .56347(11) .40120(10) .00641(6) .0160(4) Uani . . 1.000 O O16 .48426(11) .32060(10) .09467(6) .0160(4) Uani . . 1.000 O O17 .58037(11) .34344(10) .22864(7) .0171(4) Uani . . 1.000 O O18 .75486(11) .31350(10) .27093(7) .0171(4) Uani . . 1.000 O C41 .92428(15) .20639(14) .14455(9) .0146(5) Uani . . 1.000 C C42 .97273(15) .25923(14) .10039(10) .0142(5) Uani . . 1.000 C C43 .99492(16) .21039(15) .04642(10) .0163(6) Uani . . 1.000 C C44 .96801(17) .10941(15) .03477(10) .0206(6) Uani . . 1.000 C C45 .92015(17) .05756(15) .07719(11) .0220(6) Uani . . 1.000 C C46 .89892(16) .10654(15) .13272(10) .0184(6) Uani . . 1.000 C C47 1.04060(15) .41214(14) .07128(10) .0152(6) Uani . . 1.000 C C48 1.04408(15) .51682(14) .09118(10) .0159(6) Uani . . 1.000 C C49 .92748(15) .61883(14) .08276(9) .0148(5) Uani . . 1.000 C C50 .82871(15) .62726(14) .05655(9) .0149(6) Uani . . 1.000 C C51 .80382(16) .71543(15) .06843(10) .0181(6) Uani . . 1.000 C C52 .87636(18) .79480(15) .10587(11) .0217(6) Uani . . 1.000 C C53 .97391(18) .78747(15) .12980(11) .0222(6) Uani . . 1.000 C C54 .99980(17) .69907(15) .11820(10) .0195(6) Uani . . 1.000 C C55 .66501(15) .55172(15) -.00906(10) .0165(6) Uani . . 1.000 C C56 .60341(16) .45279(15) -.04182(9) .0171(6) Uani . . 1.000 C C57 .50315(15) .30875(14) -.01313(10) .0152(6) Uani . . 1.000 C C58 .45908(15) .26466(14) .03543(10) .0155(6) Uani . . 1.000 C C59 .39594(16) .17113(15) .02100(10) .0186(6) Uani . . 1.000 C C60 .37687(17) .12071(15) -.04161(11) .0215(6) Uani . . 1.000 C C61 .42000(17) .16368(16) -.08872(11) .0224(6) Uani . . 1.000 C C62 .48314(16) .25833(16) -.07500(10) .0199(6) Uani . . 1.000 C C63 .43720(16) .28068(15) .14469(10) .0173(6) Uani . . 1.000 C C64 .47818(15) .35112(15) .20554(10) .0173(6) Uani . . 1.000 C C65 .63353(15) .40431(15) .28301(9) .0160(5) Uani . . 1.000 C C66 .72995(15) .38784(15) .30665(9) .0160(6) Uani . . 1.000 C C67 .79044(16) .44533(16) .36170(10) .0191(6) Uani . . 1.000 C C68 .75655(17) .52029(16) .39336(10) .0214(6) Uani . . 1.000 C C69 .66262(18) .53623(16) .37022(10) .0223(7) Uani . . 1.000 C C70 .60080(16) .47836(15) .31504(10) .0197(6) Uani . . 1.000 C C71 .84898(15) .28993(15) .29459(10) .0170(6) Uani . . 1.000 C C72 .86514(16) .21338(15) .24519(10) .0162(6) Uani . . 1.000 C Cl3 .34033(5) -.08779(6) .34147(4) .0466(2) Uani . . .500 Cl Cl3A .34033(5) -.08779(6) .34147(4) .0466(2) Uani . . .500 Cl Cl4 .06047(5) -.01284(5) .26817(3) .0330(2) Uani . . .500 Cl Cl4A .06047(5) -.01284(5) .26817(3) .0330(2) Uani . . .500 Cl C75 .2483(5) -.0143(4) .3309(3) .0345(17) Uani . . .500 C C75A .2139(4) -.0960(4) .2931(2) .0297(17) Uani . . .500 C C76 .1581(4) -.0796(4) .2843(2) .0279(17) Uani . . .500 C C76A .1891(4) -.0020(4) .3111(2) .0291(17) Uani . . .500 C Cl1 .28376(8) .48094(8) .17510(5) .0267(3) Uani . . .730 Cl Cl2 .28612(7) .71324(7) .18846(5) .0395(3) Uani . . .730 Cl C73 .3432(3) .5700(3) .24381(19) .0368(12) Uani . . .730 C C74 .2822(4) .6445(3) .25201(19) .0405(14) Uani . . .730 C Cl5 .38950(5) .34427(6) .36654(3) .0442(2) Uani . . .530 Cl Cl6 .24267(4) .23139(4) .51683(3) .0272(2) Uani . . .530 Cl C77 .3411(4) .3376(4) .4420(2) .0282(14) Uani . . .530 C C78 .2865(3) .2346(3) .4427(2) .0236(14) Uani . . .530 C Cl7 .76987(4) .30031(4) -.00525(3) .0264(2) Uani . . .780 Cl Cl8 .62269(5) .12900(5) .12354(3) .0303(2) Uani . . .780 Cl C79 .6733(2) .1642(2) .05273(15) .0232(9) Uani . . .780 C C80 .7213(2) .2717(2) .06447(14) .0213(8) Uani . . .780 C Cl9 .76092(6) .95851(6) .25590(4) .0522(3) Uani . . 1.000 Cl Cl10 .55863(6) .78850(7) .27183(4) .0537(3) Uani . . 1.000 Cl C81 .7552(2) .8331(2) .24898(13) .0367(9) Uani . . 1.000 C C82 .6917(2) .7841(2) .29333(13) .0384(8) Uani . . 1.000 C Cl11 .64945(6) .56941(5) .16473(3) .0437(2) Uani . . 1.000 Cl Cl12 .94361(6) .52501(6) .24176(4) .0468(3) Uani . . 1.000 Cl C83 .7546(2) .51268(19) .17553(12) .0405(9) Uani . . 1.000 C C84 .8361(2) .57782(18) .22696(12) .0334(8) Uani . . 1.000 C Cl1A .3059(3) .5267(3) .1952(2) .0589(16) Uani . . .270 Cl Cl2A .17795(17) .66320(16) .26609(10) .0304(6) Uani . . .270 Cl C73A .3134(9) .6490(7) .1892(6) .045(4) Uani . . .270 C C74A .3004(8) .7049(10) .2474(5) .043(4) Uani . . .270 C Cl5A .38950(5) .34427(6) .36654(3) .0442(2) Uani . . .470 Cl Cl6A .24267(4) .23139(4) .51683(3) .0272(2) Uani . . .470 Cl C77A .3198(4) .2572(4) .4076(2) .0245(16) Uani . . .470 C C78A .3179(4) .3129(4) .4706(3) .0217(16) Uani . . .470 C Cl7A .76987(4) .30031(4) -.00525(3) .0264(2) Uani . . .220 Cl Cl8A .62269(5) .12900(5) .12354(3) .0303(2) Uani . . .220 Cl C79A .6837(7) .2303(7) .0971(5) .023(3) Uani . . .220 C C80A .7010(8) .1988(7) .0315(5) .019(3) Uani . . .220 C H3 .64830 .33220 .42990 .0300 Uiso calc R 1.000 H H4 .67890 .43220 .52910 .0390 Uiso calc R 1.000 H H5 .60400 .37630 .61320 .0430 Uiso calc R 1.000 H H6 .49570 .21950 .59930 .0330 Uiso calc R 1.000 H H7A .65040 .19290 .35740 .0240 Uiso calc R 1.000 H H7B .56170 .24710 .33860 .0240 Uiso calc R 1.000 H H8A .57710 .11710 .25600 .0240 Uiso calc R 1.000 H H8B .52380 .04320 .29940 .0240 Uiso calc R 1.000 H H11 .15650 .03320 .11480 .0290 Uiso calc R 1.000 H H12 .20420 -.10200 .06730 .0370 Uiso calc R 1.000 H H13 .35930 -.13380 .10770 .0360 Uiso calc R 1.000 H H14 .46710 -.03430 .19800 .0290 Uiso calc R 1.000 H H15A .11060 .13500 .18740 .0230 Uiso calc R 1.000 H H15B .17930 .20270 .14660 .0230 Uiso calc R 1.000 H H16A .23690 .32030 .24760 .0220 Uiso calc R 1.000 H H16B .12270 .31120 .20980 .0220 Uiso calc R 1.000 H H19 .02060 .32850 .46630 .0220 Uiso calc R 1.000 H H20 .07430 .49500 .46290 .0260 Uiso calc R 1.000 H H21 .14710 .54810 .37730 .0270 Uiso calc R 1.000 H H22 .17090 .43670 .29470 .0230 Uiso calc R 1.000 H H23A -.08450 .16660 .42420 .0210 Uiso calc R 1.000 H H23B .02270 .17390 .47020 .0210 Uiso calc R 1.000 H H24A -.09220 .00920 .43710 .0210 Uiso calc R 1.000 H H24B -.06030 .01510 .36770 .0210 Uiso calc R 1.000 H H27 .21680 -.21330 .46320 .0320 Uiso calc R 1.000 H H28 .07240 -.33680 .41240 .0380 Uiso calc R 1.000 H H29 -.08040 -.30110 .37190 .0350 Uiso calc R 1.000 H H30 -.09130 -.14000 .38120 .0270 Uiso calc R 1.000 H H31A .35010 -.07970 .48150 .0270 Uiso calc R 1.000 H H31B .30420 -.08260 .54680 .0270 Uiso calc R 1.000 H H32A .35970 .09590 .56290 .0270 Uiso calc R 1.000 H H32B .45030 .04110 .57400 .0270 Uiso calc R 1.000 H H43 1.02860 .24560 .01720 .0200 Uiso calc R 1.000 H H44 .98280 .07610 -.00270 .0250 Uiso calc R 1.000 H H45 .90160 -.01120 .06880 .0260 Uiso calc R 1.000 H H46 .86700 .07080 .16230 .0220 Uiso calc R 1.000 H H47A .99980 .38850 .02770 .0180 Uiso calc R 1.000 H H47B 1.11160 .40440 .07080 .0180 Uiso calc R 1.000 H H48A 1.06270 .53480 .13830 .0190 Uiso calc R 1.000 H H48B 1.09620 .55870 .07150 .0190 Uiso calc R 1.000 H H51 .73740 .72170 .05100 .0220 Uiso calc R 1.000 H H52 .85830 .85450 .11500 .0260 Uiso calc R 1.000 H H53 1.02360 .84250 .15420 .0270 Uiso calc R 1.000 H H54 1.06710 .69400 .13470 .0230 Uiso calc R 1.000 H H55A .67410 .59640 -.04070 .0200 Uiso calc R 1.000 H H55B .62820 .57750 .02330 .0200 Uiso calc R 1.000 H H56A .54590 .45790 -.07420 .0210 Uiso calc R 1.000 H H56B .64800 .41830 -.06350 .0210 Uiso calc R 1.000 H H59 .36570 .14130 .05350 .0220 Uiso calc R 1.000 H H60 .33390 .05650 -.05150 .0260 Uiso calc R 1.000 H H61 .40690 .12890 -.13100 .0270 Uiso calc R 1.000 H H62 .51210 .28790 -.10790 .0240 Uiso calc R 1.000 H H63A .45380 .21810 .14950 .0210 Uiso calc R 1.000 H H63B .36100 .26910 .13430 .0210 Uiso calc R 1.000 H H64A .48030 .41780 .19760 .0210 Uiso calc R 1.000 H H64B .43290 .33590 .23760 .0210 Uiso calc R 1.000 H H67 .85500 .43390 .37800 .0230 Uiso calc R 1.000 H H68 .79850 .56020 .43090 .0260 Uiso calc R 1.000 H H69 .63970 .58700 .39200 .0270 Uiso calc R 1.000 H H70 .53600 .48980 .29940 .0240 Uiso calc R 1.000 H H71A .84400 .26540 .33560 .0200 Uiso calc R 1.000 H H71B .90780 .34820 .30190 .0200 Uiso calc R 1.000 H H72A .91390 .17890 .26460 .0190 Uiso calc R 1.000 H H72B .79860 .16570 .22690 .0190 Uiso calc R 1.000 H H75A .22700 .00540 .37200 .0420 Uiso calc R .500 H H75B .27830 .04450 .31340 .0420 Uiso calc R .500 H H75C .21740 -.10720 .24700 .0360 Uiso calc R .500 H H75D .16040 -.14990 .30240 .0360 Uiso calc R .500 H H76A .12880 -.13790 .30250 .0330 Uiso calc R .500 H H76B .18110 -.10080 .24400 .0330 Uiso calc R .500 H H76C .23990 .05130 .29890 .0350 Uiso calc R .500 H H76D .19080 .01140 .35780 .0350 Uiso calc R .500 H H73A .34730 .53840 .28230 .0440 Uiso calc R .730 H H73B .41460 .60200 .23910 .0440 Uiso calc R .730 H H74A .31090 .68840 .29320 .0490 Uiso calc R .730 H H74B .20940 .61180 .25320 .0490 Uiso calc R .730 H H77A .39940 .36040 .47830 .0340 Uiso calc R .530 H H77B .29280 .37950 .44610 .0340 Uiso calc R .530 H H78A .33440 .19230 .43830 .0280 Uiso calc R .530 H H78B .22720 .21190 .40690 .0280 Uiso calc R .530 H H79A .72580 .12890 .04330 .0280 Uiso calc R .780 H H79B .61650 .14720 .01540 .0280 Uiso calc R .780 H H80A .77800 .28940 .10180 .0260 Uiso calc R .780 H H80B .66890 .30750 .07300 .0260 Uiso calc R .780 H H81A .72530 .80150 .20440 .0440 Uiso calc R 1.000 H H81B .82640 .82480 .25830 .0440 Uiso calc R 1.000 H H82A .71910 .81700 .33790 .0460 Uiso calc R 1.000 H H82B .69560 .71590 .29050 .0460 Uiso calc R 1.000 H H83A .73080 .44840 .18820 .0490 Uiso calc R 1.000 H H83B .78230 .50390 .13520 .0490 Uiso calc R 1.000 H H84A .80710 .58770 .26670 .0400 Uiso calc R 1.000 H H84B .85980 .64170 .21370 .0400 Uiso calc R 1.000 H H73C .38150 .67860 .17830 .0530 Uiso calc R .270 H H73D .25920 .65210 .15380 .0530 Uiso calc R .270 H H74C .31110 .77380 .24210 .0520 Uiso calc R .270 H H74D .35350 .70100 .28320 .0520 Uiso calc R .270 H H77C .24870 .22810 .38380 .0300 Uiso calc R .470 H H77D .35540 .20500 .41300 .0300 Uiso calc R .470 H H78C .28580 .36710 .46430 .0260 Uiso calc R .470 H H78D .38940 .34020 .49420 .0260 Uiso calc R .470 H H79C .64030 .27720 .09630 .0280 Uiso calc R .220 H H79D .75060 .26170 .12560 .0280 Uiso calc R .220 H H80C .63320 .16750 .00390 .0230 Uiso calc R .220 H H80D .74190 .14990 .03310 .0230 Uiso calc R .220 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 O1 .0194(7) .0221(8) .0184(7) .0049(6) .0040(6) .0077(6) O2 .0181(7) .0180(7) .0167(7) .0015(6) .0024(6) .0060(6) O3 .0154(7) .0224(8) .0182(7) .0068(6) -.0006(6) .0027(6) O4 .0159(7) .0232(8) .0170(7) .0085(6) .0013(6) .0014(6) O5 .0198(7) .0178(7) .0161(7) .0071(6) .0059(6) .0043(6) O6 .0219(7) .0154(7) .0152(7) .0072(6) .0055(6) .0058(6) O7 .0154(7) .0134(7) .0212(7) .0046(5) .0004(6) .0055(6) O8 .0172(7) .0176(7) .0280(8) .0081(6) .0046(6) .0095(6) C1 .0160(10) .0215(11) .0213(11) .0077(8) -.0013(8) .0070(8) C2 .0148(9) .0211(11) .0187(10) .0062(8) -.0037(8) .0061(8) C3 .0216(11) .0245(12) .0265(12) .0022(9) -.0044(9) .0073(9) C4 .0314(13) .0243(12) .0334(14) -.0017(10) -.0081(11) .0016(10) C5 .0398(15) .0343(14) .0253(13) .0072(11) -.0081(11) -.0042(11) C6 .0271(12) .0329(13) .0216(11) .0104(10) -.0019(9) .0049(10) C7 .0150(10) .0241(11) .0205(11) .0016(8) .0019(8) .0105(9) C8 .0155(10) .0265(11) .0206(11) .0077(8) .0033(8) .0080(9) C9 .0154(10) .0226(11) .0161(10) .0033(8) .0043(8) .0050(8) C10 .0151(10) .0225(11) .0175(10) .0053(8) .0061(8) .0041(8) C11 .0186(11) .0321(13) .0224(11) .0086(9) .0025(9) -.0008(9) C12 .0240(12) .0347(14) .0292(13) .0071(10) .0006(10) -.0088(10) C13 .0285(12) .0295(13) .0325(13) .0117(10) .0053(10) -.0059(10) C14 .0205(11) .0275(12) .0251(11) .0097(9) .0044(9) .0033(9) C15 .0135(9) .0295(12) .0162(10) .0094(8) .0009(8) .0049(9) C16 .0172(10) .0238(11) .0148(10) .0069(8) .0033(8) .0064(8) C17 .0135(9) .0200(10) .0152(9) .0083(8) .0000(8) .0033(8) C18 .0135(9) .0160(10) .0176(10) .0070(8) -.0012(8) .0054(8) C19 .0190(10) .0221(11) .0161(10) .0089(8) .0020(8) .0053(8) C20 .0234(11) .0202(11) .0214(11) .0102(9) .0019(9) -.0002(9) C21 .0216(11) .0152(10) .0306(12) .0061(8) .0035(9) .0051(9) C22 .0177(10) .0202(11) .0230(11) .0067(8) .0043(8) .0075(9) C23 .0183(10) .0207(10) .0167(10) .0082(8) .0058(8) .0084(8) C24 .0140(9) .0203(10) .0179(10) .0052(8) .0012(8) .0060(8) C25 .0226(10) .0130(9) .0163(10) .0039(8) .0073(8) .0050(8) C26 .0246(11) .0166(10) .0202(10) .0061(8) .0101(9) .0067(8) C27 .0329(13) .0211(11) .0346(13) .0128(10) .0191(11) .0109(10) C28 .0469(15) .0135(11) .0428(15) .0098(10) .0261(12) .0073(10) C29 .0367(14) .0165(11) .0305(13) -.0022(10) .0117(11) -.0012(9) C30 .0258(11) .0199(11) .0182(10) .0008(9) .0045(9) .0029(8) C31 .0198(11) .0251(11) .0307(12) .0117(9) .0080(9) .0164(10) C32 .0213(11) .0325(12) .0201(11) .0120(9) .0059(9) .0142(9) O11 .0216(7) .0148(7) .0159(7) .0071(6) .0078(6) .0072(6) O12 .0208(7) .0118(7) .0140(7) .0054(5) .0054(6) .0048(5) O13 .0154(7) .0113(7) .0205(7) .0051(5) .0008(6) .0039(6) O14 .0139(7) .0129(7) .0198(7) .0049(5) -.0004(6) .0046(6) O15 .0170(7) .0151(7) .0142(7) .0017(6) .0006(6) .0031(5) O16 .0170(7) .0167(7) .0129(7) .0021(6) .0009(5) .0034(5) O17 .0133(7) .0216(8) .0164(7) .0069(6) .0000(6) .0016(6) O18 .0138(7) .0233(8) .0147(7) .0077(6) -.0001(5) .0017(6) C41 .0140(9) .0169(10) .0156(9) .0078(8) .0027(8) .0050(8) C42 .0148(9) .0130(9) .0172(10) .0070(7) .0012(8) .0062(8) C43 .0184(10) .0164(10) .0184(10) .0090(8) .0047(8) .0084(8) C44 .0277(11) .0171(10) .0205(11) .0123(9) .0053(9) .0021(8) C45 .0266(11) .0124(10) .0298(12) .0083(8) .0070(9) .0051(9) C46 .0198(10) .0155(10) .0228(11) .0061(8) .0054(8) .0091(8) C47 .0146(9) .0162(10) .0176(10) .0049(8) .0057(8) .0082(8) C48 .0133(9) .0150(10) .0198(10) .0036(7) .0004(8) .0074(8) C49 .0188(10) .0126(9) .0144(9) .0045(8) .0033(8) .0060(7) C50 .0183(10) .0127(9) .0155(10) .0036(8) .0063(8) .0062(7) C51 .0209(10) .0168(10) .0212(10) .0086(8) .0075(8) .0087(8) C52 .0323(12) .0116(10) .0250(11) .0080(9) .0110(9) .0064(8) C53 .0290(12) .0124(10) .0218(11) .0001(8) .0028(9) .0012(8) C54 .0223(11) .0162(10) .0186(10) .0034(8) .0003(8) .0042(8) C55 .0164(10) .0179(10) .0178(10) .0071(8) .0019(8) .0083(8) C56 .0184(10) .0198(10) .0134(9) .0047(8) .0005(8) .0063(8) C57 .0124(9) .0157(10) .0180(10) .0055(7) -.0009(8) .0047(8) C58 .0134(9) .0167(10) .0173(10) .0078(8) -.0010(8) .0028(8) C59 .0167(10) .0165(10) .0226(11) .0049(8) .0007(8) .0049(8) C60 .0215(11) .0138(10) .0264(11) .0041(8) -.0015(9) -.0006(8) C61 .0230(11) .0218(11) .0198(11) .0081(9) -.0034(9) -.0028(9) C62 .0206(10) .0218(11) .0182(10) .0065(8) .0021(8) .0055(8) C63 .0144(9) .0206(10) .0167(10) .0030(8) .0023(8) .0059(8) C64 .0122(9) .0230(11) .0173(10) .0062(8) .0012(8) .0039(8) C65 .0157(9) .0186(10) .0132(9) .0022(8) .0022(8) .0050(8) C66 .0163(10) .0182(10) .0143(9) .0030(8) .0058(8) .0053(8) C67 .0162(10) .0249(11) .0162(10) .0033(8) .0022(8) .0075(8) C68 .0244(11) .0214(11) .0139(10) -.0010(9) .0015(8) .0008(8) C69 .0281(12) .0193(11) .0198(11) .0068(9) .0062(9) .0004(8) C70 .0182(10) .0222(11) .0210(11) .0079(8) .0045(8) .0054(9) C71 .0137(9) .0234(11) .0158(10) .0069(8) .0018(8) .0075(8) C72 .0167(10) .0182(10) .0169(10) .0061(8) .0044(8) .0104(8) Cl3 .0301(3) .0678(5) .0416(4) .0044(3) .0039(3) .0251(4) Cl3A .0301(3) .0678(5) .0416(4) .0044(3) .0039(3) .0251(4) Cl4 .0436(4) .0313(3) .0273(3) .0138(3) .0102(3) .0037(2) Cl4A .0436(4) .0313(3) .0273(3) .0138(3) .0102(3) .0037(2) C75 .034(3) .039(3) .025(3) -.005(3) .005(2) .012(2) C75A .030(3) .031(3) .025(3) .002(2) .003(2) .006(2) C76 .029(3) .028(3) .024(3) .004(2) .000(2) .005(2) C76A .037(3) .025(3) .021(3) -.002(2) .010(2) .001(2) Cl1 .0280(4) .0262(5) .0273(5) .0072(4) .0035(4) .0108(4) Cl2 .0392(5) .0351(5) .0438(5) .0082(4) .0013(4) .0138(4) C73 .038(2) .036(2) .030(2) .0077(16) -.0100(16) .0013(17) C74 .058(3) .035(2) .030(2) .014(2) .0025(18) .0120(18) Cl5 .0288(3) .0839(6) .0280(3) .0206(3) .0081(3) .0237(3) Cl6 .0253(3) .0265(3) .0305(3) .0063(2) .0043(2) .0088(2) C77 .024(2) .041(3) .022(2) .007(2) .007(2) .013(2) C78 .019(2) .031(3) .021(2) .0125(18) -.0014(18) -.0009(19) Cl7 .0219(3) .0202(3) .0365(3) .0054(2) -.0003(2) .0076(2) Cl8 .0317(3) .0395(3) .0246(3) .0154(3) .0075(2) .0081(2) C79 .0246(16) .0244(17) .0218(16) .0080(13) .0042(13) .0041(13) C80 .0194(13) .0215(15) .0231(14) .0092(11) -.0010(12) .0009(12) Cl9 .0498(4) .0427(4) .0533(5) -.0052(3) -.0073(4) .0174(3) Cl10 .0307(4) .0814(6) .0438(4) -.0013(4) .0081(3) .0186(4) C81 .0286(13) .0491(17) .0324(14) .0068(12) .0047(11) .0132(12) C82 .0332(14) .0465(16) .0343(14) .0040(12) .0077(12) .0112(12) Cl11 .0427(4) .0490(4) .0280(3) -.0105(3) -.0053(3) .0172(3) Cl12 .0640(5) .0486(4) .0491(4) .0332(4) .0311(4) .0284(3) C83 .066(2) .0259(13) .0241(13) -.0040(13) .0123(13) .0079(10) C84 .0475(16) .0274(13) .0278(13) .0097(11) .0107(12) .0088(10) Cl1A .070(3) .045(2) .083(3) .032(2) .039(2) .029(2) Cl2A .0296(11) .0309(11) .0267(10) -.0012(9) -.0001(8) .0116(9) C73A .060(7) .023(5) .064(7) .029(5) .014(6) .019(5) C74A .038(6) .052(7) .039(6) .002(5) .004(5) .025(6) Cl5A .0288(3) .0839(6) .0280(3) .0206(3) .0081(3) .0237(3) Cl6A .0253(3) .0265(3) .0305(3) .0063(2) .0043(2) .0088(2) C77A .020(2) .030(3) .025(3) .010(2) .001(2) .006(2) C78A .019(2) .022(3) .024(3) .0060(19) .003(2) .003(2) Cl7A .0219(3) .0202(3) .0365(3) .0054(2) -.0003(2) .0076(2) Cl8A .0317(3) .0395(3) .0246(3) .0154(3) .0075(2) .0081(2) C79A .012(4) .020(5) .035(6) .004(4) -.002(4) -.001(5) C80A .019(5) .013(5) .027(6) .005(4) .001(4) .009(5) 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 Cl3 C75 . . 1.816(7) no Cl3A C75A . . 1.839(5) no Cl4 C76 . . 1.821(6) no Cl4A C76A . . 1.810(5) no Cl1 C73 . . 1.782(4) no Cl2 C74 . . 1.777(4) no Cl5 C77 . . 1.826(5) no Cl6 C78 . . 1.768(4) no Cl7 C80 . . 1.765(3) no Cl8 C79 . . 1.824(3) no Cl9 C81 . . 1.774(3) no Cl10 C82 . . 1.807(3) no Cl11 C83 . . 1.795(3) no Cl12 C84 . . 1.795(3) no Cl1A C73A . . 1.760(11) no Cl2A C74A . . 1.739(12) no Cl5A C77A . . 1.782(5) no Cl6A C78A . . 1.841(6) no Cl7A C80A . . 1.862(10) no Cl8A C79A . . 1.702(10) no O1 C32 . . 1.429(3) no O1 C1 . . 1.369(3) no O2 C7 . . 1.430(3) no O2 C2 . . 1.365(3) no O3 C9 . . 1.364(3) no O3 C8 . . 1.428(3) no O4 C15 . . 1.430(3) no O4 C10 . . 1.368(3) no O5 C17 . . 1.362(3) no O5 C16 . . 1.435(3) no O6 C23 . . 1.430(3) no O6 C18 . . 1.367(2) no O7 C25 . . 1.365(2) no O7 C24 . . 1.434(3) no O8 C26 . . 1.370(3) no O8 C31 . . 1.431(3) no O11 C72 . . 1.435(3) no O11 C41 . . 1.365(2) no O12 C42 . . 1.367(2) no O12 C47 . . 1.434(2) no O13 C49 . . 1.368(2) no O13 C48 . . 1.431(3) no O14 C55 . . 1.432(3) no O14 C50 . . 1.368(2) no O15 C56 . . 1.436(2) no O15 C57 . . 1.368(2) no O16 C63 . . 1.430(3) no O16 C58 . . 1.367(2) no O17 C64 . . 1.432(3) no O17 C65 . . 1.364(2) no O18 C71 . . 1.431(3) no O18 C66 . . 1.369(3) no C1 C2 . . 1.410(3) no C1 C6 . . 1.382(3) no C2 C3 . . 1.387(3) no C3 C4 . . 1.390(3) no C4 C5 . . 1.374(4) no C5 C6 . . 1.396(4) no C7 C8 . . 1.500(3) no C9 C14 . . 1.386(3) no C9 C10 . . 1.407(3) no C10 C11 . . 1.385(3) no C11 C12 . . 1.395(4) no C12 C13 . . 1.374(4) no C13 C14 . . 1.391(3) no C15 C16 . . 1.497(3) no C17 C18 . . 1.410(3) no C17 C22 . . 1.386(3) no C18 C19 . . 1.384(3) no C19 C20 . . 1.398(3) no C20 C21 . . 1.376(3) no C21 C22 . . 1.393(3) no C23 C24 . . 1.504(3) no C25 C26 . . 1.411(3) no C25 C30 . . 1.388(3) no C26 C27 . . 1.391(3) no C27 C28 . . 1.392(4) no C28 C29 . . 1.372(4) no C29 C30 . . 1.394(3) no C31 C32 . . 1.497(3) no C3 H3 . . .9504 no C4 H4 . . .9503 no C5 H5 . . .9505 no C6 H6 . . .9501 no C7 H7A . . .9899 no C7 H7B . . .9902 no C8 H8B . . .9902 no C8 H8A . . .9895 no C11 H11 . . .9496 no C12 H12 . . .9496 no C13 H13 . . .9496 no C14 H14 . . .9505 no C15 H15B . . .9896 no C15 H15A . . .9894 no C16 H16A . . .9903 no C16 H16B . . .9902 no C19 H19 . . .9507 no C20 H20 . . .9508 no C21 H21 . . .9500 no C22 H22 . . .9499 no C23 H23A . . .9904 no C23 H23B . . .9896 no C24 H24B . . .9904 no C24 H24A . . .9895 no C27 H27 . . .9505 no C28 H28 . . .9496 no C29 H29 . . .9501 no C30 H30 . . .9497 no C31 H31B . . .9894 no C31 H31A . . .9892 no C32 H32B . . .9907 no C32 H32A . . .9902 no C41 C42 . . 1.419(3) no C41 C46 . . 1.379(3) no C42 C43 . . 1.380(3) no C43 C44 . . 1.394(3) no C44 C45 . . 1.378(3) no C45 C46 . . 1.402(3) no C47 C48 . . 1.501(3) no C49 C50 . . 1.410(3) no C49 C54 . . 1.384(3) no C50 C51 . . 1.388(3) no C51 C52 . . 1.393(3) no C52 C53 . . 1.377(3) no C53 C54 . . 1.397(3) no C55 C56 . . 1.500(3) no C57 C58 . . 1.411(3) no C57 C62 . . 1.386(3) no C58 C59 . . 1.387(3) no C59 C60 . . 1.401(3) no C60 C61 . . 1.372(3) no C61 C62 . . 1.400(3) no C63 C64 . . 1.497(3) no C65 C66 . . 1.412(3) no C65 C70 . . 1.385(3) no C66 C67 . . 1.385(3) no C67 C68 . . 1.400(3) no C68 C69 . . 1.375(3) no C69 C70 . . 1.394(3) no C71 C72 . . 1.503(3) no C43 H43 . . .9500 no C44 H44 . . .9506 no C45 H45 . . .9497 no C46 H46 . . .9498 no C47 H47A . . .9903 no C47 H47B . . .9900 no C48 H48A . . .9904 no C48 H48B . . .9905 no C51 H51 . . .9503 no C52 H52 . . .9503 no C53 H53 . . .9504 no C54 H54 . . .9498 no C55 H55B . . .9888 no C55 H55A . . .9899 no C56 H56A . . .9889 no C56 H56B . . .9896 no C59 H59 . . .9506 no C60 H60 . . .9503 no C61 H61 . . .9495 no C62 H62 . . .9490 no C63 H63B . . .9905 no C63 H63A . . .9905 no C64 H64B . . .9899 no C64 H64A . . .9893 no C67 H67 . . .9504 no C68 H68 . . .9510 no C69 H69 . . .9513 no C70 H70 . . .9498 no C71 H71A . . .9899 no C71 H71B . . .9904 no C72 H72A . . .9889 no C72 H72B . . .9899 no C75 C76 . . 1.503(8) no C75A C76A . . 1.484(8) no C75 H75A . . .9898 no C75 H75B . . .9901 no C75A H75D . . .9894 no C75A H75C . . .9882 no C76 H76A . . .9901 no C76 H76B . . .9915 no C76A H76D . . .9892 no C76A H76C . . .9898 no C73 C74 . . 1.502(7) no C73 H73A . . .9895 no C73 H73B . . .9903 no C74 H74B . . .9902 no C74 H74A . . .9896 no C77 C78 . . 1.497(7) no C77 H77A . . .9889 no C77 H77B . . .9895 no C78 H78B . . .9904 no C78 H78A . . .9901 no C79 C80 . . 1.506(4) no C79 H79A . . .9896 no C79 H79B . . .9902 no C80 H80B . . .9888 no C80 H80A . . .9892 no C81 C82 . . 1.496(4) no C81 H81A . . .9899 no C81 H81B . . .9908 no C82 H82B . . .9893 no C82 H82A . . .9895 no C83 C84 . . 1.493(4) no C83 H83A . . .9898 no C83 H83B . . .9908 no C84 H84A . . .9907 no C84 H84B . . .9900 no C73A C74A . . 1.450(17) no C73A H73C . . .9899 no C73A H73D . . .9904 no C74A H74D . . .9904 no C74A H74C . . .9909 no C77A C78A . . 1.486(8) no C77A H77C . . .9901 no C77A H77D . . .9904 no C78A H78D . . .9899 no C78A H78C . . .9898 no C79A C80A . . 1.486(15) no C79A H79C . . .9903 no C79A H79D . . .9904 no C80A H80C . . .9908 no C80A H80D . . .9902 no