#------------------------------------------------------------------------------ #$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2012264.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_2012264 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1177 _journal_page_last 1181 _publ_section_title ; Conformational comparison of five follicle fluid-meiosis activating sterol-related active and inactive compounds ; loop_ _publ_author_name 'Boer, D. Roeland' 'Kooijman, Huub' 'Groen, Marinus' 'van der Louw, Jaap' 'Kelder, Jan' 'Kroon, Jan' _chemical_formula_moiety 'C29 H46 O' _chemical_formula_sum 'C29 H46 O' _chemical_formula_weight 410.66 _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 10.5743(7) _cell_length_b 20.941(17) _cell_length_c 23.69(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 5247(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293 _exptl_crystal_density_diffrn 1.040 _diffrn_ambient_temperature 293 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 O3A 1.0172(5) .4588(3) .5508(3) .138(3) Uani . . .761(6) O C1A .7534(6) .4814(3) .4606(3) .086(2) Uani . . .761(6) C C2A .8345(6) .5040(3) .5086(3) .111(3) Uani . . .761(6) C C3A .9054(5) .4523(2) .5404(2) .099(2) Uani . . 1.000 C C4A .8287(4) .3963(2) .56080(17) .0787(17) Uani . . 1.000 C C5A .7082(4) .38986(16) .52378(14) .0663(14) Uani . . 1.000 C C6A .6361(4) .32807(18) .53176(17) .0850(17) Uani . . 1.000 C C7A .5047(4) .33482(19) .50785(15) .0773(16) Uani . . 1.000 C C8A .5056(4) .36245(16) .44906(14) .0617(14) Uani . . 1.000 C C9A .6061(3) .39350(17) .42801(14) .0630(12) Uani . . 1.000 C C10A .7220(6) .4077(3) .4621(3) .059(2) Uani . . .761(6) C C11A .6052(4) .4175(2) .36760(15) .0833(16) Uani . . 1.000 C C12A .4738(3) .42586(18) .34231(15) .0707(16) Uani . . 1.000 C C13A .3894(3) .36857(17) .35261(13) .0610(11) Uani . . 1.000 C C14A .3895(4) .35596(17) .41635(14) .0613(11) Uani . . 1.000 C C15A .2766(4) .3389(2) .43424(17) .0837(16) Uani . . 1.000 C C16A .1802(4) .3406(2) .38780(17) .0887(17) Uani . . 1.000 C C17A .2461(3) .37942(17) .34144(14) .0633(12) Uani . . 1.000 C C18A .4379(4) .30827(19) .32266(17) .0887(17) Uani . . 1.000 C C19A .8373(6) .3725(4) .4337(3) .104(3) Uani . . .761(6) C C20A .1927(4) .36969(19) .28222(15) .0720(16) Uani . . 1.000 C C21A .2583(4) .4107(3) .23856(18) .120(2) Uani . . 1.000 C C22A .0504(4) .3812(2) .28124(16) .0800(17) Uani . . 1.000 C C23A -.0169(4) .3732(2) .22669(18) .0950(19) Uani . . 1.000 C C24A -.1564(4) .3839(2) .22796(18) .0897(19) Uani . . 1.000 C C25A -.2279(4) .3865(3) .1759(2) .125(2) Uani . . 1.000 C C26A -.3654(4) .4030(3) .1828(2) .133(3) Uani . . 1.000 C C27A -.2046(6) .3416(4) .1313(3) .202(4) Uani . . 1.000 C C41A .7892(5) .4121(3) .62187(18) .126(2) Uani . . 1.000 C C42A .9128(5) .3365(2) .5629(2) .124(3) Uani . . 1.000 C O3' .970(3) .4793(12) .5723(10) .1380 Uiso . . .239(6) O C1' .802(2) .4505(10) .4454(9) .0860 Uiso . . .239(6) C C2' .930(2) .4579(11) .4786(9) .1110 Uiso . . .239(6) C C10' .750(3) .3901(12) .4552(13) .0600 Uiso . . .239(6) C C19' .806(3) .3317(11) .4332(11) .1040 Uiso . . .239(6) C O3 -.3761(3) .14485(15) -.09081(12) .1007(12) Uani . . 1.000 O C1 -.0713(3) .14639(19) -.03718(13) .0693(12) Uani . . 1.000 C C2 -.1605(4) .1174(2) -.08126(16) .0810(16) Uani . . 1.000 C C3 -.2948(4) .11817(18) -.06302(16) .0727(14) Uani . . 1.000 C C4 -.3232(3) .08178(18) -.00892(16) .0703(12) Uani . . 1.000 C C5 -.2037(3) .08224(16) .02902(14) .0587(12) Uani . . 1.000 C C6 -.2302(4) .0657(2) .09083(15) .0807(17) Uani . . 1.000 C C7 -.1071(4) .05070(18) .12077(15) .0747(16) Uani . . 1.000 C C8 -.0069(3) .09962(16) .10938(13) .0567(11) Uani . . 1.000 C C9 -.0132(3) .14120(15) .06611(13) .0566(11) Uani . . 1.000 C C10 -.1228(3) .14330(15) .02431(14) .0584(11) Uani . . 1.000 C C11 .0886(4) .19062(17) .05780(16) .0783(14) Uani . . 1.000 C C12 .2142(4) .17412(18) .08533(15) .0720(14) Uani . . 1.000 C C13 .1979(3) .15346(16) .14681(13) .0588(11) Uani . . 1.000 C C14 .1026(3) .09893(16) .14751(13) .0578(11) Uani . . 1.000 C C15 .1349(4) .05535(18) .18565(15) .0703(14) Uani . . 1.000 C C16 .2567(4) .06990(17) .21344(15) .0720(14) Uani . . 1.000 C C17 .3147(3) .12115(16) .17462(13) .0610(11) Uani . . 1.000 C C18 .1448(4) .20818(18) .18306(17) .0843(16) Uani . . 1.000 C C19 -.1989(4) .20501(17) .03545(18) .0880(16) Uani . . 1.000 C C20 .4138(3) .16321(18) .20336(15) .0697(14) Uani . . 1.000 C C21 .4663(4) .2146(2) .16432(19) .1027(19) Uani . . 1.000 C C22 .5205(4) .1217(2) .22651(17) .0820(17) Uani . . 1.000 C C23 .6203(4) .1561(2) .2608(2) .108(2) Uani . . 1.000 C C24 .7211(5) .1136(3) .2831(2) .120(3) Uani . . 1.000 C C25 .8358(9) .1437(7) .3085(4) .151(5) Uani . . .761(6) C C26 .9290(7) .0944(4) .3273(3) .225(5) Uani . . 1.000 C C27 .8107(13) .1979(6) .3499(6) .264(9) Uani . . .761(6) C C41 -.4437(4) .1080(2) .01911(19) .104(2) Uani . . 1.000 C C42 -.3506(4) .01217(19) -.0274(2) .1030(19) Uani . . 1.000 C C25' .806(4) .138(2) .3357(19) .1510 Uiso . . .239(6) C C27' .872(6) .193(3) .307(3) .2650 Uiso . . .239(6) C H6C .68010 .29350 .51280 .1020 Uiso calc R 1.000 H H6D .63120 .31780 .57160 .1020 Uiso calc R 1.000 H H7C .45520 .36230 .53230 .0930 Uiso calc R 1.000 H H7D .46440 .29320 .50700 .0930 Uiso calc R 1.000 H H11C .65230 .38770 .34440 .1000 Uiso calc R 1.000 H H11D .64880 .45820 .36620 .1000 Uiso calc R 1.000 H H12C .43460 .46350 .35860 .0850 Uiso calc R 1.000 H H12D .48160 .43280 .30200 .0850 Uiso calc R 1.000 H H15A .25870 .32730 .47130 .1010 Uiso calc R 1.000 H H16C .10300 .36140 .40020 .1060 Uiso calc R 1.000 H H1C .79610 .49110 .42540 .1030 Uiso calc R .761(6) H H1D .67460 .50520 .46110 .1030 Uiso calc R .761(6) H H2C .78120 .52670 .53520 .1330 Uiso calc R .761(6) H H2D .89560 .53420 .49400 .1330 Uiso calc R .761(6) H H5A .65110 .42250 .53890 .0800 Uiso calc R 1.000 H H19D .83900 .38280 .39420 .1550 Uiso . R .761(6) H H19E .82990 .32710 .43830 .1550 Uiso . R .761(6) H H19F .91410 .38700 .45120 .1550 Uiso . R .761(6) H H20A .20710 .32500 .27190 .0870 Uiso calc R 1.000 H H21D .22020 .40370 .20230 .1810 Uiso calc R 1.000 H H21E .34630 .39940 .23690 .1810 Uiso calc R 1.000 H H21F .25010 .45480 .24870 .1810 Uiso calc R 1.000 H H22C .01200 .35240 .30840 .0960 Uiso calc R 1.000 H H22D .03520 .42430 .29440 .0960 Uiso calc R 1.000 H H23C -.00150 .33020 .21310 .1140 Uiso calc R 1.000 H H23D .01980 .40250 .19960 .1140 Uiso calc R 1.000 H H24C -.19310 .35040 .25090 .1070 Uiso calc R 1.000 H H24D -.17100 .42380 .24770 .1070 Uiso calc R 1.000 H H25A -.19520 .42600 .15910 .1500 Uiso calc R 1.000 H H26G -.40150 .41220 .14650 .2000 Uiso calc R 1.000 H H26H -.37340 .43980 .20670 .2000 Uiso calc R 1.000 H H26I -.40920 .36760 .19950 .2000 Uiso calc R 1.000 H H27J -.11840 .34530 .11890 .3040 Uiso calc R 1.000 H H27K -.26030 .35040 .10020 .3040 Uiso calc R 1.000 H H27L -.21950 .29900 .14480 .3040 Uiso calc R 1.000 H H41D .86330 .41960 .64430 .1890 Uiso calc R 1.000 H H41E .74250 .37690 .63740 .1890 Uiso calc R 1.000 H H41F .73710 .44970 .62190 .1890 Uiso calc R 1.000 H H42D .99730 .34740 .55160 .1850 Uiso . R 1.000 H H42E .87950 .30470 .53780 .1850 Uiso . R 1.000 H H42F .91410 .32000 .60070 .1850 Uiso . R 1.000 H H16D .16010 .29790 .37480 .1060 Uiso calc R 1.000 H H17A .23010 .42430 .35070 .0760 Uiso calc R 1.000 H H18D .44640 .31660 .28300 .1330 Uiso calc R 1.000 H H18E .37890 .27400 .32830 .1330 Uiso calc R 1.000 H H18F .51860 .29650 .33800 .1330 Uiso calc R 1.000 H H1E .74330 .48320 .45750 .1030 Uiso calc R .239(6) H H1F .81750 .45600 .40540 .1030 Uiso calc R .239(6) H H2E .98870 .42500 .46680 .1330 Uiso calc R .239(6) H H2F .96730 .49910 .47030 .1330 Uiso calc R .239(6) H H19G .84950 .34140 .39880 .1550 Uiso . R .239(6) H H19H .74310 .29940 .42610 .1550 Uiso . R .239(6) H H19I .86500 .31630 .46070 .1550 Uiso . R .239(6) H H2A -.15250 .14120 -.11620 .0970 Uiso calc R 1.000 H H2B -.13510 .07370 -.08860 .0970 Uiso calc R 1.000 H H5 -.15000 .04760 .01480 .0700 Uiso calc R 1.000 H H6A -.27160 .10140 .10920 .0960 Uiso calc R 1.000 H H6B -.28620 .02910 .09280 .0960 Uiso calc R 1.000 H H7A -.12240 .04850 .16110 .0900 Uiso calc R 1.000 H H7B -.07700 .00920 .10850 .0900 Uiso calc R 1.000 H H11A .05900 .23100 .07300 .0940 Uiso calc R 1.000 H H11B .10210 .19640 .01760 .0940 Uiso calc R 1.000 H H12A .26950 .21110 .08380 .0860 Uiso calc R 1.000 H H12B .25420 .13990 .06430 .0860 Uiso calc R 1.000 H H15 .08620 .01960 .19400 .0840 Uiso calc R 1.000 H H16A .31010 .03230 .21530 .0870 Uiso calc R 1.000 H H1A -.05560 .19070 -.04690 .0840 Uiso calc R 1.000 H H1B .00900 .12400 -.03870 .0840 Uiso calc R 1.000 H H18A .06090 .21850 .17060 .1260 Uiso calc R 1.000 H H18B .19810 .24500 .17940 .1260 Uiso calc R 1.000 H H18C .14220 .19510 .22190 .1260 Uiso calc R 1.000 H H19A -.23970 .20210 .07160 .1320 Uiso calc R 1.000 H H19B -.26170 .21020 .00650 .1320 Uiso calc R 1.000 H H19C -.14270 .24100 .03520 .1320 Uiso calc R 1.000 H H20 .37320 .18460 .23540 .0840 Uiso calc R 1.000 H H21A .53200 .23770 .18340 .1540 Uiso calc R 1.000 H H21B .39970 .24350 .15400 .1540 Uiso calc R 1.000 H H21C .50020 .19500 .13100 .1540 Uiso calc R 1.000 H H22A .48360 .08860 .25000 .0990 Uiso calc R 1.000 H H22B .56190 .10070 .19500 .0990 Uiso calc R 1.000 H H23A .65910 .18870 .23730 .1300 Uiso calc R 1.000 H H23B .57950 .17760 .29220 .1300 Uiso calc R 1.000 H H24A .74890 .08620 .25250 .1440 Uiso calc R 1.000 H H24B .68320 .08630 .31150 .1440 Uiso calc R 1.000 H H25 .87740 .16460 .27660 .1810 Uiso calc R .761(6) H H26A 1.00840 .11460 .33560 .3370 Uiso calc R .761(6) H H26B .94070 .06350 .29780 .3370 Uiso calc R .761(6) H H26C .89780 .07340 .36050 .3370 Uiso calc R .761(6) H H27A .76780 .18150 .38250 .3970 Uiso calc R .761(6) H H27B .75890 .22970 .33210 .3970 Uiso calc R .761(6) H H27C .88960 .21670 .36120 .3970 Uiso calc R .761(6) H H41A -.43040 .15170 .02990 .1560 Uiso calc R 1.000 H H41B -.46320 .08310 .05200 .1560 Uiso calc R 1.000 H H41C -.51280 .10570 -.00710 .1560 Uiso calc R 1.000 H H42A -.42170 .01160 -.05260 .1550 Uiso calc R 1.000 H H42B -.36920 -.01330 .00530 .1550 Uiso calc R 1.000 H H42C -.27780 -.00500 -.04630 .1550 Uiso calc R 1.000 H H16B .24370 .08630 .25130 .0870 Uiso calc R 1.000 H H17 .35870 .09810 .14440 .0730 Uiso calc R 1.000 H H25' .76780 .14310 .37310 .1810 Uiso calc R .239(6) H H26D 1.00300 .12090 .32800 .3370 Uiso calc R .239(6) H H26E .92410 .07270 .29170 .3370 Uiso calc R .239(6) H H26F .93390 .06360 .35720 .3370 Uiso calc R .239(6) H H27D .85120 .23170 .32630 .3970 Uiso calc R .239(6) H H27E .84440 .19530 .26850 .3970 Uiso calc R .239(6) H H27F .96140 .18590 .30830 .3970 Uiso calc R .239(6) 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 O3A .084(4) .166(6) .164(6) -.044(4) -.027(3) .047(5) C1A .085(4) .072(4) .101(4) -.023(3) -.005(4) .020(3) C2A .123(6) .085(4) .125(5) -.036(4) -.035(5) .030(4) C3A .090(4) .112(4) .094(3) -.033(3) -.017(3) .011(3) C4A .080(3) .083(3) .073(3) -.014(2) -.002(2) .004(2) C5A .077(3) .061(2) .061(2) -.010(2) .002(2) .0031(18) C6A .105(3) .072(3) .078(3) -.020(2) -.014(3) .018(2) C7A .087(3) .079(3) .066(2) -.024(2) -.007(2) .014(2) C8A .073(3) .057(2) .0551(19) -.002(2) .0063(19) -.0001(17) C9A .063(2) .072(2) .054(2) .000(2) .0100(19) .0015(18) C10A .046(4) .070(5) .062(3) .004(3) .013(3) .004(3) C11A .070(3) .117(3) .063(2) -.011(3) .006(2) .017(2) C12A .070(3) .083(3) .059(2) -.005(2) .008(2) .0082(19) C13A .065(2) .062(2) .0560(19) .007(2) .0052(18) -.0052(17) C14A .066(2) .060(2) .0578(19) -.007(2) .0071(19) .0004(17) C15A .079(3) .106(3) .066(2) -.021(3) .004(2) .011(2) C16A .074(3) .111(3) .081(3) -.011(3) .003(2) .002(3) C17A .064(2) .062(2) .064(2) .0055(19) .0063(19) -.0089(18) C18A .093(3) .091(3) .082(3) .033(3) -.006(2) -.019(2) C19A .070(4) .160(7) .081(4) .029(5) .018(3) -.013(5) C20A .070(3) .083(3) .063(2) .015(2) -.002(2) -.015(2) C21A .089(3) .200(5) .072(3) -.002(4) .000(3) .025(3) C22A .070(3) .095(3) .075(3) .014(2) -.001(2) -.017(2) C23A .072(3) .129(4) .084(3) .018(3) -.006(2) -.024(3) C24A .071(3) .115(4) .083(3) .009(3) -.003(2) -.019(3) C25A .070(3) .208(6) .098(3) .014(4) -.013(3) -.045(4) C26A .076(3) .207(6) .117(4) .019(4) -.011(3) -.011(4) C27A .112(5) .327(10) .168(6) .061(6) -.032(4) -.147(7) C41A .125(4) .176(5) .076(3) -.049(4) -.008(3) -.004(3) C42A .114(4) .109(4) .148(5) .000(4) -.051(4) .020(4) O3 .095(2) .110(2) .097(2) .014(2) -.0301(18) .0116(18) C1 .068(2) .079(2) .061(2) -.004(2) -.0030(19) .015(2) C2 .082(3) .100(3) .061(2) -.009(2) -.005(2) .010(2) C3 .075(3) .073(2) .070(2) .001(2) -.013(2) -.003(2) C4 .061(2) .077(2) .073(2) .000(2) -.005(2) .004(2) C5 .053(2) .061(2) .062(2) .0007(18) .0014(18) .0046(17) C6 .068(3) .096(3) .078(3) -.020(2) .005(2) .022(2) C7 .074(3) .086(3) .064(2) -.021(2) -.006(2) .023(2) C8 .059(2) .057(2) .0541(19) -.0064(18) .0002(18) .0058(17) C9 .061(2) .0513(19) .0575(19) -.0049(18) -.0051(18) .0032(17) C10 .062(2) .0523(19) .061(2) .0037(18) .0018(18) .0067(17) C11 .088(3) .072(2) .075(2) -.022(2) -.021(2) .023(2) C12 .077(3) .072(2) .067(2) -.023(2) -.006(2) .0136(19) C13 .067(2) .056(2) .0535(19) -.004(2) -.0051(17) .0008(16) C14 .071(2) .054(2) .0485(18) -.0048(19) .0024(18) .0041(16) C15 .082(3) .067(2) .062(2) -.017(2) -.008(2) .010(2) C16 .084(3) .072(2) .060(2) .001(2) -.010(2) .0058(19) C17 .070(2) .062(2) .0511(18) -.001(2) -.0003(18) -.0041(17) C18 .095(3) .066(2) .092(3) .011(2) -.014(3) -.020(2) C19 .096(3) .068(2) .100(3) .021(2) -.016(3) -.005(2) C20 .071(3) .071(2) .067(2) -.005(2) -.010(2) -.009(2) C21 .102(4) .101(3) .105(3) -.033(3) -.022(3) .013(3) C22 .070(3) .092(3) .084(3) .001(2) -.011(2) -.008(2) C23 .086(3) .110(4) .128(4) .004(3) -.039(3) -.009(3) C24 .093(4) .147(5) .120(4) .021(4) -.030(3) -.008(4) C25 .086(7) .212(10) .155(8) .041(7) -.062(6) -.010(10) C26 .136(6) .333(12) .206(8) .082(7) -.077(6) -.058(8) C27 .251(16) .152(9) .39(2) .055(10) -.238(16) -.098(13) C41 .053(3) .158(5) .101(3) .008(3) .003(2) -.005(3) C42 .100(3) .084(3) .125(4) -.031(3) -.034(3) .014(3) 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 O3' C3A . . 1.17(3) no O3A C3A . . 1.215(8) no O3 C3 . . 1.219(5) no C1' C2' . . 1.57(3) no C1' C10' . . 1.40(3) no C1A C10A . . 1.579(9) no C1A C2A . . 1.501(10) no C2' C3A . . 1.49(2) no C2A C3A . . 1.517(8) no C3A C4A . . 1.506(6) no C4A C42A . . 1.537(6) no C4A C5A . . 1.553(6) no C4A C41A . . 1.542(6) no C5A C10A . . 1.515(8) no C5A C10' . . 1.68(3) no C5A C6A . . 1.514(5) no C6A C7A . . 1.507(6) no C7A C8A . . 1.508(5) no C8A C9A . . 1.342(5) no C8A C14A . . 1.458(6) no C9A C10' . . 1.65(3) no C9A C10A . . 1.498(7) no C9A C11A . . 1.517(5) no C10' C19' . . 1.46(4) no C10A C19A . . 1.576(10) no C11A C12A . . 1.523(5) no C12A C13A . . 1.515(5) no C13A C14A . . 1.533(5) no C13A C18A . . 1.537(5) no C13A C17A . . 1.555(5) no C14A C15A . . 1.316(6) no C15A C16A . . 1.500(6) no C16A C17A . . 1.534(5) no C17A C20A . . 1.526(5) no C20A C22A . . 1.524(6) no C20A C21A . . 1.513(6) no C22A C23A . . 1.485(6) no C23A C24A . . 1.492(6) no C24A C25A . . 1.448(6) no C25A C27A . . 1.436(9) no C25A C26A . . 1.503(6) no C1' H1F . . .9687 no C1' H1E . . .9677 no C1A H1D . . .9710 no C1A H1C . . .9699 no C2' H2F . . .9688 no C2' H2E . . .9686 no C2A H2D . . .9680 no C2A H2C . . .9700 no C5A H5A . . .9798 no C6A H6D . . .9695 no C6A H6C . . .9707 no C7A H7D . . .9704 no C7A H7C . . .9699 no C11A H11D . . .9696 no C11A H11C . . .9693 no C12A H12D . . .9696 no C12A H12C . . .9706 no C15A H15A . . .9305 no C16A H16C . . .9708 no C16A H16D . . .9693 no C17A H17A . . .9798 no C18A H18E . . .9603 no C18A H18D . . .9600 no C18A H18F . . .9597 no C19' H19I . . .9580 no C19' H19H . . .9634 no C19' H19G . . .9577 no C19A H19F . . .9611 no C19A H19D . . .9606 no C19A H19E . . .9601 no C20A H20A . . .9792 no C21A H21E . . .9610 no C21A H21F . . .9582 no C21A H21D . . .9602 no C22A H22C . . .9709 no C22A H22D . . .9683 no C23A H23C . . .9701 no C23A H23D . . .9690 no C24A H24C . . .9686 no C24A H24D . . .9699 no C25A H25A . . .9809 no C26A H26G . . .9605 no C26A H26H . . .9600 no C26A H26I . . .9595 no C27A H27J . . .9608 no C27A H27L . . .9607 no C27A H27K . . .9612 no C41A H41E . . .9605 no C41A H41F . . .9610 no C41A H41D . . .9597 no C42A H42E . . .9597 no C42A H42F . . .9601 no C42A H42D . . .9603 no C1 C2 . . 1.533(5) no C1 C10 . . 1.557(5) no C2 C3 . . 1.485(6) no C3 C4 . . 1.521(5) no C4 C5 . . 1.551(5) no C4 C41 . . 1.538(5) no C4 C42 . . 1.549(6) no C5 C6 . . 1.531(5) no C5 C10 . . 1.542(5) no C6 C7 . . 1.515(6) no C7 C8 . . 1.498(5) no C8 C9 . . 1.347(4) no C8 C14 . . 1.469(4) no C9 C10 . . 1.525(5) no C9 C11 . . 1.506(5) no C10 C19 . . 1.545(5) no C11 C12 . . 1.519(6) no C12 C13 . . 1.529(5) no C13 C14 . . 1.523(5) no C13 C17 . . 1.555(5) no C13 C18 . . 1.538(5) no C14 C15 . . 1.329(5) no C15 C16 . . 1.478(6) no C16 C17 . . 1.541(5) no C17 C20 . . 1.529(5) no C20 C21 . . 1.524(6) no C20 C22 . . 1.526(5) no C22 C23 . . 1.514(6) no C23 C24 . . 1.486(7) no C24 C25 . . 1.494(12) no C24 C25' . . 1.62(4) no C25 C26 . . 1.495(15) no C25 C27 . . 1.523(18) no C25' C26 . . 1.60(4) no C25' C27' . . 1.51(8) no C1 H1A . . .9703 no C1 H1B . . .9706 no C2 H2A . . .9700 no C2 H2B . . .9694 no C5 H5 . . .9809 no C6 H6A . . .9695 no C6 H6B . . .9697 no C7 H7A . . .9703 no C7 H7B . . .9701 no C11 H11A . . .9709 no C11 H11B . . .9707 no C12 H12A . . .9710 no C12 H12B . . .9699 no C15 H15 . . .9299 no C16 H16A . . .9699 no C16 H16B . . .9703 no C17 H17 . . .9809 no C18 H18A . . .9597 no C18 H18B . . .9590 no C18 H18C . . .9606 no C19 H19A . . .9610 no C19 H19B . . .9609 no C19 H19C . . .9598 no C20 H20 . . .9804 no C21 H21A . . .9597 no C21 H21B . . .9602 no C21 H21C . . .9593 no C22 H22A . . .9708 no C22 H22B . . .9708 no C23 H23A . . .9718 no C23 H23B . . .9708 no C24 H24A . . .9702 no C24 H24B . . .9697 no C25 H25 . . .9779 no C25' H25' . . .9797 no C26 H26B . . .9605 no C26 H26C . . .9597 no C26 H26D . . .9594 no C26 H26E . . .9595 no C26 H26F . . .9595 no C26 H26A . . .9605 no C27 H27A . . .9594 no C27 H27B . . .9599 no C27 H27C . . .9606 no C27' H27E . . .9590 no C27' H27F . . .9575 no C27' H27D . . .9562 no C41 H41A . . .9605 no C41 H41B . . .9601 no C41 H41C . . .9601 no C42 H42B . . .9610 no C42 H42C . . .9604 no C42 H42A . . .9602 no _cod_database_code 2012264