#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012260.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_2012260
loop_
_publ_author_name
'Boer, D. Roeland'
'Kooijman, Huub'
'Groen, Marinus'
'van der Louw, Jaap'
'Kelder, Jan'
'Kroon, Jan'
_publ_section_title
;
Conformational comparison of five follicle fluid-meiosis activating
sterol-related active and inactive compounds
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1177
_journal_page_last               1181
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C31 H44 O1'
_chemical_formula_moiety         'C31 H44 O1'
_chemical_formula_sum            'C31 H44 O'
_chemical_formula_weight         432.66
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.28(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.271(3)
_cell_length_b                   9.733(5)
_cell_length_c                   35.98(2)
_cell_measurement_temperature    150
_cell_volume                     2542(2)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.130
_[local]_cod_cif_authors_sg_H-M  'P 21'
_[local]_cod_cif_authors_sg_Hall 'P 2y1'
_[local]_cod_chemical_formula_sum_orig 'C31 H44 O1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2012260
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
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
O3 .0669(13) .0787(16) .0469(11) -.0020(12) .0079(9) .0171(11)
C1 .0388(13) .0593(18) .0478(14) -.0141(13) .0008(11) .0069(14)
C2 .0470(14) .069(2) .0523(15) -.0164(15) .0054(12) .0103(15)
C3 .0526(15) .0521(17) .0420(13) .0007(14) .0068(11) .0042(13)
C4 .0384(13) .0532(16) .0430(14) .0009(12) .0031(10) -.0006(12)
C5 .0333(12) .0413(14) .0455(13) -.0016(11) .0021(10) -.0020(11)
C6 .0389(13) .0533(17) .0611(17) -.0087(13) -.0054(12) .0016(14)
C7 .0343(13) .065(2) .0634(18) -.0119(14) -.0010(12) .0146(15)
C8 .0275(11) .0451(14) .0543(15) -.0002(11) .0047(10) .0088(12)
C9 .0304(12) .0460(15) .0502(14) -.0005(11) .0030(10) .0040(12)
C10 .0309(11) .0459(15) .0466(14) -.0015(11) .0049(10) .0015(12)
C11 .0297(12) .074(2) .0540(16) -.0091(13) .0016(11) .0168(15)
C12 .0346(13) .0575(18) .0537(16) -.0074(13) -.0025(11) .0124(14)
C13 .0329(12) .0480(15) .0486(14) .0008(12) .0048(10) .0111(12)
C14 .0308(12) .0547(17) .0595(16) -.0027(12) .0045(11) .0131(14)
C15 .0357(14) .102(3) .0628(18) -.0095(17) .0043(12) .0212(19)
C16 .0448(15) .105(3) .0624(19) -.0066(18) .0084(13) .023(2)
C17 .0432(14) .0562(18) .0505(15) .0030(13) .0062(11) .0118(14)
C18 .0595(18) .0573(19) .0629(18) .0089(15) .0024(14) .0066(15)
C19 .0503(16) .065(2) .0661(18) .0127(15) .0066(13) -.0027(16)
C20 .0540(16) .0510(17) .0516(15) .0033(14) .0024(12) .0137(13)
C21 .0527(17) .096(3) .0649(19) -.0032(19) -.0084(14) .025(2)
C22 .074(2) .0555(19) .0529(17) .0030(16) .0042(14) .0188(15)
C23 .128(3) .062(2) .061(2) .011(2) .016(2) .0143(18)
C24 .112(3) .0483(19) .061(2) .007(2) .012(2) .0102(16)
C25 .141(4) .081(3) .076(3) -.002(3) -.007(3) .008(2)
C26 .216(7) .079(3) .074(3) -.011(4) -.023(4) -.001(3)
C27 .241(8) .059(3) .073(3) .013(4) .040(4) -.002(2)
C28 .174(5) .055(3) .104(4) .021(3) .053(4) .013(3)
C29 .126(4) .052(2) .088(3) .016(2) .019(3) .0107(19)
C41 .072(2) .069(2) .0515(17) -.0028(18) -.0019(14) -.0132(16)
C42 .0441(15) .085(2) .0615(18) .0034(16) -.0050(13) .0214(18)
O3A .0744(14) .0662(14) .0445(10) -.0043(12) .0061(9) -.0050(10)
C1A .0396(13) .0547(17) .0504(15) .0098(13) .0032(11) .0021(13)
C2A .0474(15) .0603(19) .0509(15) .0101(14) .0102(12) -.0022(14)
C3A .0573(16) .0477(16) .0425(14) -.0047(14) .0058(12) .0030(12)
C4A .0429(13) .0500(16) .0426(13) -.0028(12) .0004(11) .0062(12)
C5A .0320(12) .0437(14) .0446(13) -.0022(11) .0013(10) .0082(11)
C6A .0376(13) .0590(18) .0524(15) .0119(13) -.0024(11) .0078(14)
C7A .0340(12) .067(2) .0518(15) .0111(14) .0008(11) .0039(15)
C8A .0299(11) .0370(13) .0483(13) .0037(10) .0016(9) .0030(11)
C9A .0296(11) .0400(14) .0474(13) .0019(10) .0006(10) .0036(11)
C10A .0311(12) .0432(15) .0444(13) .0007(11) .0023(10) .0049(11)
C11A .0351(13) .0676(19) .0481(15) .0145(13) .0001(11) -.0019(14)
C12A .0329(12) .0476(15) .0482(14) .0061(12) -.0034(10) -.0003(12)
C13A .0320(11) .0364(14) .0440(13) -.0030(10) .0029(9) .0008(11)
C14A .0329(11) .0355(13) .0475(13) .0022(10) .0017(10) .0022(11)
C15A .0334(13) .071(2) .0541(15) .0076(14) .0041(11) -.0014(15)
C16A .0436(14) .077(2) .0550(16) .0110(15) .0092(12) -.0001(16)
C17A .0394(12) .0388(14) .0476(14) -.0026(11) .0044(10) -.0018(12)
C18A .0561(17) .0454(16) .0639(18) -.0129(14) .0054(14) .0015(14)
C19A .0491(15) .0549(18) .0603(17) -.0112(14) .0020(13) .0064(14)
C20A .0536(15) .0465(16) .0503(15) -.0022(13) .0014(12) -.0070(13)
C21A .0555(17) .098(3) .0584(18) .001(2) -.0112(13) -.015(2)
C22A .0734(19) .0481(17) .0509(16) .0046(16) .0056(14) -.0082(14)
C23A .110(3) .0511(19) .061(2) .003(2) .0236(19) -.0051(16)
C24A .075(2) .0412(16) .0534(16) .0016(15) .0052(14) -.0018(13)
C25A .076(2) .058(2) .100(3) -.0058(19) -.005(2) -.001(2)
C26A .085(3) .062(3) .182(6) -.008(2) .057(3) -.003(3)
C27A .173(6) .066(3) .099(4) -.018(4) .062(4) -.006(3)
C28A .169(5) .078(3) .056(2) -.015(3) .000(3) .000(2)
C29A .085(2) .073(2) .066(2) -.008(2) -.0059(18) .0031(19)
C41A .0502(16) .086(3) .0545(17) -.0070(17) -.0076(13) -.0014(17)
C42A .0681(18) .0582(19) .0472(15) .0044(16) .0058(13) .0156(14)
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
O3 .4419(3) -.1397(3) .23703(5) .0640(8) Uani . . 1.000 O
C1 .2140(4) -.0281(3) .14635(7) .0487(9) Uani . . 1.000 C
C2 .2343(4) -.0734(4) .18678(8) .0560(10) Uani . . 1.000 C
C3 .4343(4) -.0923(3) .19911(7) .0487(9) Uani . . 1.000 C
C4 .5510(4) .0347(3) .19464(7) .0448(8) Uani . . 1.000 C
C5 .5192(3) .0820(3) .15372(7) .0400(8) Uani . . 1.000 C
C6 .6363(4) .2022(3) .14302(8) .0514(9) Uani . . 1.000 C
C7 .6471(4) .2054(4) .10097(8) .0544(10) Uani . . 1.000 C
C8 .4655(3) .1839(3) .08056(7) .0422(8) Uani . . 1.000 C
C9 .3178(3) .1352(3) .09692(7) .0422(8) Uani . . 1.000 C
C10 .3181(3) .1045(3) .13883(7) .0410(8) Uani . . 1.000 C
C11 .1357(3) .1184(4) .07482(8) .0526(9) Uani . . 1.000 C
C12 .1490(4) .1172(3) .03286(8) .0488(9) Uani . . 1.000 C
C13 .2719(3) .2313(3) .01960(7) .0431(8) Uani . . 1.000 C
C14 .4551(3) .2179(3) .04082(8) .0483(9) Uani . . 1.000 C
C15 .5912(4) .2465(4) .01906(9) .0668(13) Uani . . 1.000 C
C16 .5235(4) .2724(5) -.02041(9) .0705(13) Uani . . 1.000 C
C17 .3264(4) .2176(3) -.02139(8) .0498(9) Uani . . 1.000 C
C18 .1935(4) .3714(4) .02795(9) .0599(11) Uani . . 1.000 C
C19 .2190(4) .2239(4) .15672(9) .0603(10) Uani . . 1.000 C
C20 .2027(4) .2782(3) -.05264(8) .0522(9) Uani . . 1.000 C
C21 .0067(4) .2253(5) -.05316(9) .0717(13) Uani . . 1.000 C
C22 .2811(5) .2560(4) -.09097(8) .0608(11) Uani . . 1.000 C
C23 .3109(7) .1080(4) -.10151(10) .0833(14) Uani . . 1.000 C
C24 .3519(6) .0896(4) -.14184(10) .0735(14) Uani . . 1.000 C
C25 .2123(8) .0891(5) -.16871(12) .0998(19) Uani . . 1.000 C
C26 .2428(11) .0731(6) -.20606(14) .124(3) Uani . . 1.000 C
C27 .4148(13) .0544(5) -.21632(15) .123(3) Uani . . 1.000 C
C28 .5584(10) .0551(5) -.19076(16) .109(2) Uani . . 1.000 C
C29 .5260(7) .0723(4) -.15284(13) .0882(18) Uani . . 1.000 C
C41 .5106(5) .1416(4) .22411(9) .0644(11) Uani . . 1.000 C
C42 .7521(4) -.0081(4) .20070(9) .0638(10) Uani . . 1.000 C
O3A .1669(3) .6827(2) .26651(5) .0616(7) Uani . . 1.000 O
C1A .3386(4) .7326(3) .36674(8) .0482(9) Uani . . 1.000 C
C2A .3449(4) .7170(4) .32460(8) .0526(9) Uani . . 1.000 C
C3A .1562(4) .7028(3) .30580(7) .0491(9) Uani . . 1.000 C
C4A .0278(4) .8215(3) .31419(7) .0452(8) Uani . . 1.000 C
C5A .0316(3) .8400(3) .35743(7) .0401(8) Uani . . 1.000 C
C6A -.0964(3) .9501(3) .37008(7) .0499(9) Uani . . 1.000 C
C7A -.1294(3) .9338(4) .41110(7) .0510(9) Uani . . 1.000 C
C8A .0435(3) .9024(3) .43461(7) .0384(7) Uani . . 1.000 C
C9A .1981(3) .8586(3) .42008(7) .0391(7) Uani . . 1.000 C
C10A .2238(3) .8548(3) .37805(7) .0396(8) Uani . . 1.000 C
C11A .3655(3) .8234(4) .44503(7) .0504(9) Uani . . 1.000 C
C12A .3338(3) .8170(3) .48651(7) .0431(8) Uani . . 1.000 C
C13A .2109(3) .9315(3) .49880(7) .0374(7) Uani . . 1.000 C
C14A .0347(3) .9239(3) .47466(7) .0387(7) Uani . . 1.000 C
C15A -.1096(3) .9484(4) .49461(8) .0528(9) Uani . . 1.000 C
C16A -.0561(4) .9696(4) .53499(8) .0583(10) Uani . . 1.000 C
C17A .1403(3) .9144(3) .53869(7) .0419(8) Uani . . 1.000 C
C18A .2982(4) 1.0706(3) .49311(9) .0551(10) Uani . . 1.000 C
C19A .3262(4) .9863(3) .36920(8) .0548(10) Uani . . 1.000 C
C20A .2570(4) .9743(3) .57156(7) .0502(9) Uani . . 1.000 C
C21A .4473(4) .9107(5) .57579(9) .0712(13) Uani . . 1.000 C
C22A .1607(4) .9666(3) .60830(8) .0574(10) Uani . . 1.000 C
C23A .1224(6) .8240(4) .62204(10) .0733(14) Uani . . 1.000 C
C24A .0272(5) .8254(3) .65823(8) .0565(10) Uani . . 1.000 C
C25A -.1577(5) .8323(4) .65900(12) .0784(14) Uani . . 1.000 C
C26A -.2409(7) .8366(5) .6934(2) .108(2) Uani . . 1.000 C
C27A -.1358(11) .8354(5) .72547(16) .111(3) Uani . . 1.000 C
C28A .0437(9) .8281(5) .72503(11) .101(2) Uani . . 1.000 C
C29A .1270(6) .8220(4) .69200(10) .0751(12) Uani . . 1.000 C
C41A -.1667(4) .7783(4) .30068(9) .0640(13) Uani . . 1.000 C
C42A .0758(4) .9500(4) .29286(8) .0577(10) Uani . . 1.000 C
H1A .08440 -.01480 .13940 .0580 Uiso calc R 1.000 H
H1B .25930 -.10060 .13080 .0580 Uiso calc R 1.000 H
H2A .17980 -.00490 .20230 .0670 Uiso calc R 1.000 H
H2B .16900 -.15920 .18970 .0670 Uiso calc R 1.000 H
H3 .48420 -.16520 .18380 .0590 Uiso calc R 1.000 H
H5 .56280 .00500 .13900 .0480 Uiso calc R 1.000 H
H6A .75910 .19340 .15480 .0620 Uiso calc R 1.000 H
H6B .58280 .28710 .15150 .0620 Uiso calc R 1.000 H
H7A .69650 .29350 .09380 .0650 Uiso calc R 1.000 H
H7B .73160 .13460 .09370 .0650 Uiso calc R 1.000 H
H11A .05460 .19270 .08130 .0630 Uiso calc R 1.000 H
H11B .07940 .03300 .08220 .0630 Uiso calc R 1.000 H
H12A .02660 .12740 .02100 .0590 Uiso calc R 1.000 H
H12B .19750 .02920 .02540 .0590 Uiso calc R 1.000 H
H15 .71460 .25000 .02740 .0800 Uiso calc R 1.000 H
H16A .59680 .22300 -.03770 .0850 Uiso calc R 1.000 H
H16B .52560 .36960 -.02630 .0850 Uiso calc R 1.000 H
H17 .33430 .11890 -.02650 .0600 Uiso calc R 1.000 H
H18A .26860 .44140 .01770 .0900 Uiso calc R 1.000 H
H18B .19200 .38360 .05440 .0900 Uiso calc R 1.000 H
H18C .07010 .37810 .01710 .0900 Uiso calc R 1.000 H
H19A .10210 .23890 .14360 .0910 Uiso calc R 1.000 H
H19B .29260 .30550 .15560 .0910 Uiso calc R 1.000 H
H19C .20000 .20230 .18220 .0910 Uiso calc R 1.000 H
H20 .19780 .37760 -.04850 .0630 Uiso calc R 1.000 H
H21A -.05170 .25880 -.03170 .1070 Uiso calc R 1.000 H
H21B .00770 .12660 -.05280 .1070 Uiso calc R 1.000 H
H21C -.06020 .25680 -.07530 .1070 Uiso calc R 1.000 H
H22A .19770 .29760 -.10970 .0730 Uiso calc R 1.000 H
H22B .39790 .30400 -.09140 .0730 Uiso calc R 1.000 H
H23A .20150 .05570 -.09650 .1000 Uiso calc R 1.000 H
H23B .41260 .07120 -.08600 .1000 Uiso calc R 1.000 H
H25 .09200 .10000 -.16170 .1200 Uiso calc R 1.000 H
H26 .14480 .07530 -.22380 .1490 Uiso calc R 1.000 H
H27 .43580 .04070 -.24130 .1480 Uiso calc R 1.000 H
H28 .67790 .04430 -.19820 .1310 Uiso calc R 1.000 H
H29 .62460 .07190 -.13520 .1060 Uiso calc R 1.000 H
H31A .39020 -.07080 .25250 .0960 Uiso . R .500 H
H31C .37240 -.22320 .23860 .0960 Uiso . R .500 H
H41A .56260 .11210 .24790 .0960 Uiso calc R 1.000 H
H41B .37970 .15200 .22530 .0960 Uiso calc R 1.000 H
H41C .56390 .22800 .21770 .0960 Uiso calc R 1.000 H
H42A .78390 -.06900 .18110 .0960 Uiso calc R 1.000 H
H42B .76980 -.05430 .22420 .0960 Uiso calc R 1.000 H
H42C .82920 .07190 .20060 .0960 Uiso calc R 1.000 H
H1C .28790 .64940 .37690 .0580 Uiso calc R 1.000 H
H1D .46330 .74320 .37750 .0580 Uiso calc R 1.000 H
H2C .40520 .79670 .31460 .0630 Uiso calc R 1.000 H
H2D .41740 .63670 .31920 .0630 Uiso calc R 1.000 H
H3A .10170 .61930 .31570 .0590 Uiso calc R 1.000 H
H5A -.01830 .75390 .36680 .0480 Uiso calc R 1.000 H
H11C .46030 .89110 .44120 .0600 Uiso calc R 1.000 H
H11D .41210 .73500 .43740 .0600 Uiso calc R 1.000 H
H12C .27830 .72940 .49210 .0520 Uiso calc R 1.000 H
H12D .45170 .82260 .50050 .0520 Uiso calc R 1.000 H
H15A -.23030 .95210 .48460 .0630 Uiso calc R 1.000 H
H16C -.13630 .91850 .55060 .0700 Uiso calc R 1.000 H
H16D -.06010 1.06610 .54160 .0700 Uiso calc R 1.000 H
H17A .13090 .81550 .54320 .0500 Uiso calc R 1.000 H
H18D .31490 1.08430 .46710 .0830 Uiso calc R 1.000 H
H18E .41560 1.07440 .50670 .0830 Uiso calc R 1.000 H
H18F .21950 1.14120 .50190 .0830 Uiso calc R 1.000 H
H19D .36220 .98300 .34400 .0820 Uiso calc R 1.000 H
H19E .43390 .99470 .38580 .0820 Uiso calc R 1.000 H
H19F .24710 1.06390 .37230 .0820 Uiso calc R 1.000 H
H20A .27440 1.07200 .56620 .0600 Uiso calc R 1.000 H
H21D .51410 .93150 .55420 .1070 Uiso calc R 1.000 H
H21E .43620 .81290 .57830 .1070 Uiso calc R 1.000 H
H21F .51220 .94740 .59760 .1070 Uiso calc R 1.000 H
H22C .23650 1.01400 .62730 .0690 Uiso calc R 1.000 H
H22D .04480 1.01570 .60530 .0690 Uiso calc R 1.000 H
H23C .23770 .77430 .62550 .0880 Uiso calc R 1.000 H
H23D .04570 .77580 .60330 .0880 Uiso calc R 1.000 H
H25A -.23030 .83430 .63690 .0940 Uiso calc R 1.000 H
H26A -.36850 .84020 .69390 .1300 Uiso calc R 1.000 H
H27A -.19130 .83970 .74810 .1330 Uiso calc R 1.000 H
H28A .11500 .82710 .74730 .1210 Uiso calc R 1.000 H
H29A .25460 .81530 .69230 .0900 Uiso calc R 1.000 H
H32A .23980 .75460 .25650 .0920 Uiso . R .500 H
H32C .22300 .59540 .26200 .0920 Uiso . R .500 H
H41D -.16490 .74310 .27580 .0960 Uiso calc R 1.000 H
H41E -.24730 .85640 .30100 .0960 Uiso calc R 1.000 H
H41F -.21010 .70830 .31680 .0960 Uiso calc R 1.000 H
H42D .00970 1.02700 .30210 .0870 Uiso calc R 1.000 H
H42E .04220 .93740 .26690 .0870 Uiso calc R 1.000 H
H42F .20580 .96690 .29610 .0870 Uiso calc R 1.000 H
H61A -.21290 .94450 .35560 .0600 Uiso calc R 1.000 H
H62A -.04320 1.03970 .36580 .0600 Uiso calc R 1.000 H
H71A -.18330 1.01780 .42010 .0610 Uiso calc R 1.000 H
H72A -.21750 .86020 .41400 .0610 Uiso calc R 1.000 H
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 C3 . . 1.438(3) no
O3 H31A . . .9617 no
O3 H31C . . .9604 no
O3A C3A . . 1.434(3) no
O3A H32A . . .9604 no
O3A H32C . . .9604 no
C1 C2 . . 1.519(4) no
C1 C10 . . 1.528(4) no
C2 C3 . . 1.507(4) no
C3 C4 . . 1.513(4) no
C4 C42 . . 1.524(4) no
C4 C41 . . 1.526(5) no
C4 C5 . . 1.547(4) no
C5 C10 . . 1.544(3) no
C5 C6 . . 1.510(4) no
C6 C7 . . 1.520(4) no
C7 C8 . . 1.488(4) no
C8 C14 . . 1.465(4) no
C8 C9 . . 1.340(3) no
C9 C11 . . 1.514(3) no
C9 C10 . . 1.537(4) no
C10 C19 . . 1.529(4) no
C11 C12 . . 1.518(4) no
C12 C13 . . 1.519(4) no
C13 C17 . . 1.555(4) no
C13 C14 . . 1.503(3) no
C13 C18 . . 1.515(5) no
C14 C15 . . 1.326(4) no
C15 C16 . . 1.498(5) no
C16 C17 . . 1.528(4) no
C17 C20 . . 1.518(4) no
C20 C22 . . 1.537(4) no
C20 C21 . . 1.514(4) no
C22 C23 . . 1.508(5) no
C23 C24 . . 1.509(5) no
C24 C29 . . 1.358(7) no
C24 C25 . . 1.361(6) no
C25 C26 . . 1.383(7) no
C26 C27 . . 1.337(12) no
C27 C28 . . 1.351(10) no
C28 C29 . . 1.408(7) no
C1 H1A . . .9697 no
C1 H1B . . .9698 no
C2 H2A . . .9689 no
C2 H2B . . .9693 no
C3 H3 . . .9805 no
C5 H5 . . .9808 no
C6 H6B . . .9700 no
C6 H6A . . .9700 no
C7 H7A . . .9703 no
C7 H7B . . .9691 no
C11 H11B . . .9703 no
C11 H11A . . .9700 no
C12 H12B . . .9700 no
C12 H12A . . .9698 no
C15 H15 . . .9303 no
C16 H16A . . .9696 no
C16 H16B . . .9698 no
C17 H17 . . .9804 no
C18 H18C . . .9600 no
C18 H18B . . .9597 no
C18 H18A . . .9599 no
C19 H19B . . .9598 no
C19 H19A . . .9595 no
C19 H19C . . .9582 no
C20 H20 . . .9799 no
C21 H21A . . .9593 no
C21 H21B . . .9608 no
C21 H21C . . .9596 no
C22 H22B . . .9702 no
C22 H22A . . .9690 no
C23 H23B . . .9692 no
C23 H23A . . .9699 no
C25 H25 . . .9302 no
C26 H26 . . .9293 no
C27 H27 . . .9298 no
C28 H28 . . .9297 no
C29 H29 . . .9299 no
C41 H41A . . .9597 no
C41 H41B . . .9605 no
C41 H41C . . .9596 no
C42 H42A . . .9596 no
C42 H42B . . .9598 no
C42 H42C . . .9596 no
C1A C2A . . 1.527(4) no
C1A C10A . . 1.522(4) no
C2A C3A . . 1.501(4) no
C3A C4A . . 1.526(4) no
C4A C42A . . 1.518(5) no
C4A C41A . . 1.528(4) no
C4A C5A . . 1.565(4) no
C5A C10A . . 1.551(3) no
C5A C6A . . 1.507(4) no
C6A C7A . . 1.517(4) no
C7A C8A . . 1.506(3) no
C8A C14A . . 1.461(4) no
C8A C9A . . 1.336(3) no
C9A C11A . . 1.510(3) no
C9A C10A . . 1.535(4) no
C10A C19A . . 1.524(4) no
C11A C12A . . 1.524(4) no
C12A C13A . . 1.510(4) no
C13A C17A . . 1.561(3) no
C13A C14A . . 1.508(3) no
C13A C18A . . 1.514(4) no
C14A C15A . . 1.326(3) no
C15A C16A . . 1.497(4) no
C16A C17A . . 1.524(4) no
C17A C20A . . 1.531(4) no
C20A C21A . . 1.516(4) no
C20A C22A . . 1.533(4) no
C22A C23A . . 1.505(5) no
C23A C24A . . 1.509(5) no
C24A C29A . . 1.379(5) no
C24A C25A . . 1.348(5) no
C25A C26A . . 1.409(8) no
C26A C27A . . 1.347(9) no
C27A C28A . . 1.308(10) no
C28A C29A . . 1.366(6) no
C1A H1C . . .9699 no
C1A H1D . . .9708 no
C2A H2C . . .9703 no
C2A H2D . . .9686 no
C3A H3A . . .9801 no
C5A H5A . . .9806 no
C6A H61A . . .9703 no
C6A H62A . . .9699 no
C7A H71A . . .9703 no
C7A H72A . . .9706 no
C11A H11C . . .9691 no
C11A H11D . . .9701 no
C12A H12C . . .9693 no
C12A H12D . . .9705 no
C15A H15A . . .9301 no
C16A H16C . . .9697 no
C16A H16D . . .9698 no
C17A H17A . . .9793 no
C18A H18D . . .9598 no
C18A H18E . . .9599 no
C18A H18F . . .9594 no
C19A H19D . . .9585 no
C19A H19E . . .9608 no
C19A H19F . . .9597 no
C20A H20A . . .9799 no
C21A H21D . . .9610 no
C21A H21E . . .9600 no
C21A H21F . . .9611 no
C22A H22C . . .9700 no
C22A H22D . . .9694 no
C23A H23C . . .9697 no
C23A H23D . . .9709 no
C25A H25A . . .9291 no
C26A H26A . . .9296 no
C27A H27A . . .9301 no
C28A H28A . . .9292 no
C29A H29A . . .9295 no
C41A H41D . . .9593 no
C41A H41E . . .9603 no
C41A H41F . . .9598 no
C42A H42D . . .9599 no
C42A H42E . . .9597 no
C42A H42F . . .9599 no