data_2012262
_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  'C28 H44 O2'
_chemical_formula_sum  'C28 H44 O2'
_chemical_formula_weight  412.63
_symmetry_cell_setting  Hexagonal
_symmetry_space_group_name_H-M  'P 62'
_symmetry_space_group_name_Hall  'P 62'
loop_
_symmetry_equiv_pos_as_xyz
  x,y,z
  x-y,x,1/3+z
  -y,x-y,2/3+z
  -x,-y,z
  -x+y,-x,1/3+z
  y,-x+y,2/3+z
_cell_length_a  24.661(10)
_cell_length_b  24.661(10)
_cell_length_c  7.232(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  120
_cell_volume  3809(6)
_cell_formula_units_Z  6
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.079
_diffrn_ambient_temperature  150
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
_atom_site_type_symbol
  O3  .31323(17)  .61951(15)  .2361(7)  .0297(11) Uani 1.000 O
  O22  .3207(3)  .1657(3)  -.0819(3)  .042(2) Uiso  .567(7) O
  C1  .3016(2)  .4688(2)  .0554(9)  .0266(17) Uani 1.000 C
  C2  .3038(2)  .5330(2)  .0584(9)  .0283(17) Uani 1.000 C
  C3  .3114(2)  .5597(2)  .2543(8)  .0244(16) Uani 1.000 C
  C4  .3703(2)  .5662(2)  .3587(8)  .0267(17) Uani 1.000 C
  C5  .3682(2)  .5010(2)  .3455(8)  .0228(16) Uani 1.000 C
  C6  .4216(2)  .4994(2)  .4494(9)  .0283(17) Uani 1.000 C
  C7  .4047(2)  .4311(2)  .4847(9)  .0276(16) Uani 1.000 C
  C8  .3780(2)  .3895(2)  .3141(8)  .0248(14) Uani 1.000 C
  C9  .3531(2)  .4050(2)  .1686(9)  .0300(17) Uani 1.000 C
  C10  .3604(2)  .4714(2)  .1466(8)  .0240(14) Uani 1.000 C
  C11  .3214(3)  .3593(2)  .0092(10)  .051(2) Uani 1.000 C
  C12  .3034(3)  .2898(2)  .0522(11)  .051(2) Uani 1.000 C
  C13  .3574(3)  .2863(2)  .1469(9)  .0339(17) Uani 1.000 C
  C14  .3763(2)  .3284(2)  .3195(9)  .0273(17) Uani 1.000 C
  C15  .3929(3)  .3028(3)  .4593(9)  .0351(17) Uani 1.000 C
  C16  .3830(3)  .2387(3)  .4076(9)  .0401(17) Uani 1.000 C
  C17  .3393(3)  .2211(2)  .2373(10)  .0374(17) Uani 1.000 C
  C18  .4144(3)  .3093(3)  .0162(9)  .051(2) Uani 1.000 C
  C19  .4186(3)  .5094(2)  .0178(9)  .0339(17) Uani 1.000 C
  C20  .3383(3)  .1706(3)  .1126(3)  .058(3) Uani 1.000 C
  C21  .3147(6)  .1054(7)  .218(3)  .047(4) Uiso  .567(7) C
  C23  .2539(4)  .1343(5)  -.0719(14)  .034(2) Uiso  .567(7) C
  C24  .2335(4)  .1398(4)  -.2820(15)  .083(3) Uani 1.000 C
  C25  .1839(3)  .1008(3)  -.3744(11)  .054(2) Uani 1.000 C
  C26  .1619(4)  .1202(5)  -.5424(14)  .100(4) Uani 1.000 C
  C27  .1399(5)  .0327(4)  -.3235(17)  .129(5) Uani 1.000 C
  C41  .4314(2)  .6230(2)  .2848(10)  .0324(17) Uani 1.000 C
  C42  .3633(3)  .5786(3)  .5664(9)  .0367(17) Uani 1.000 C
  C23'  .2744(6)  .1219(6)  -.1623(17)  .0340 Uiso  .433(7) C
  C21'  .3308(10)  .1148(10)  .215(3)  .0470 Uiso  .433(7) C
  O22'  .2816(3)  .1560(4)  .0095(12)  .0420 Uiso  .433(7) O
  H2A  .33850  .56260  -.01740  .0340 Uiso 1.000 H
  H1B  .26430  .43810  .12020  .0320 Uiso 1.000 H
  H3O  .31180  .63270  .33900  .0440 Uiso 1.000 H
  H2B  .26550  .52800  .00480  .0340 Uiso 1.000 H
  H3  .27410  .53130  .32580  .0290 Uiso 1.000 H
  H6B  .45970  .52060  .37700  .0340 Uiso 1.000 H
  H7A  .44200  .43060  .52490  .0330 Uiso 1.000 H
  H7B  .37430  .41400  .58400  .0330 Uiso 1.000 H
  H11A  .34920  .37370  -.09690  .0610 Uiso 1.000 H
  H11B  .28370  .36000  -.02460  .0610 Uiso 1.000 H
  H5  .33010  .47160  .41230  .0270 Uiso 1.000 H
  H6A  .42880  .52120  .56630  .0340 Uiso 1.000 H
  H1A  .29840  .45500  -.07180  .0320 Uiso 1.000 H
  H16A  .36320  .20890  .50740  .0480 Uiso 1.000 H
  H16B  .42230  .24090  .37580  .0480 Uiso 1.000 H
  H17  .29670  .20400  .28560  .0450 Uiso 1.000 H
  H18A  .44620  .30380  .07510  .0770 Uiso 1.000 H
  H18B  .43080  .35290  -.01100  .0770 Uiso 1.000 H
  H18C  .40160  .28560  -.09650  .0770 Uiso 1.000 H
  H19A  .45620  .51950  .08430  .0510 Uiso 1.000 H
  H19B  .42010  .54730  -.02120  .0510 Uiso 1.000 H
  H19C  .41520  .48460  -.08870  .0510 Uiso 1.000 H
  H20  .38320  .18550  .10180  .0700 Uiso  .567(7) H
  H21A  .34230  .11150  .31920  .0710 Uiso  .567(7) H
  H21B  .31470  .07540  .13330  .0710 Uiso  .567(7) H
  H21C  .27310  .09040  .26360  .0710 Uiso  .567(7) H
  H23A  .24010  .15490  .01520  .0410 Uiso  .567(7) H
  H23B  .23670  .09090  -.03570  .0410 Uiso  .567(7) H
  H24  .26140  .17600  -.34520  .0990 Uiso 1.000 H
  H26A  .18730  .16470  -.55930  .1500 Uiso 1.000 H
  H26B  .11900  .10930  -.52600  .1500 Uiso 1.000 H
  H26C  .16540  .09910  -.64930  .1500 Uiso 1.000 H
  H27A  .12940  .00730  -.43260  .1940 Uiso 1.000 H
  H27B  .10250  .02860  -.26960  .1940 Uiso 1.000 H
  H27C  .16010  .01930  -.23610  .1940 Uiso 1.000 H
  H41A  .43090  .62260  .15210  .0480 Uiso 1.000 H
  H41B  .46680  .62060  .32840  .0480 Uiso 1.000 H
  H41C  .43410  .66110  .32820  .0480 Uiso 1.000 H
  H42A  .35610  .61340  .57610  .0550 Uiso 1.000 H
  H42B  .40090  .58810  .63180  .0550 Uiso 1.000 H
  H42C  .32850  .54210  .61910  .0550 Uiso 1.000 H
  H12A  .26690  .27080  .13190  .0620 Uiso 1.000 H
  H12B  .29270  .26610  -.06220  .0620 Uiso 1.000 H
  H15  .40830  .32210  .57280  .0420 Uiso 1.000 H
  H20'  .37500  .18800  .03140  .0700 Uiso  .433(7) H
  H21D  .32910  .08440  .12880  .0710 Uiso  .433(7) H
  H21E  .29280  .09670  .28590  .0710 Uiso  .433(7) H
  H21F  .36580  .12720  .29700  .0710 Uiso  .433(7) H
  H23C  .25340  .07710  -.14090  .0410 Uiso  .433(7) H
  H23D  .31460  .13530  -.22020  .0410 Uiso  .433(7) 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
  O3  .043(2)  .0338(19)  .0196(17)  .0247(17)  -.0018(17)  .0008(16)
  C1  .033(3)  .028(3)  .017(3)  .014(2)  -.009(2)  -.002(2)
  C2  .031(3)  .032(3)  .021(3)  .015(2)  -.007(2)  .000(2)
  C3  .025(2)  .028(3)  .020(3)  .013(2)  .001(2)  .001(2)
  C4  .030(3)  .038(3)  .016(3)  .020(2)  .001(2)  .000(2)
  C5  .020(2)  .029(3)  .019(3)  .012(2)  .001(2)  .000(2)
  C6  .030(3)  .042(3)  .017(3)  .021(2)  -.005(2)  -.004(2)
  C7  .026(3)  .046(3)  .016(2)  .022(2)  .000(2)  .003(2)
  C8  .026(2)  .030(3)  .017(2)  .013(2)  -.001(2)  .003(2)
  C9  .039(3)  .030(3)  .022(3)  .018(2)  -.006(2)  .001(2)
  C10  .030(3)  .024(2)  .016(2)  .012(2)  .001(2)  .003(2)
  C11  .081(4)  .030(3)  .046(4)  .031(3)  -.036(4)  -.010(3)
  C12  .072(4)  .030(3)  .052(4)  .026(3)  -.037(4)  -.006(3)
  C13  .046(3)  .029(3)  .027(3)  .019(3)  -.007(3)  .004(2)
  C14  .032(3)  .037(3)  .018(3)  .021(2)  .001(2)  .007(2)
  C15  .042(3)  .043(3)  .024(3)  .024(3)  -.003(2)  .004(3)
  C16  .048(3)  .052(3)  .031(3)  .033(3)  .003(3)  .013(3)
  C17  .039(3)  .037(3)  .039(3)  .021(3)  .001(3)  .011(3)
  C18  .085(5)  .041(3)  .021(3)  .026(3)  .009(3)  .006(3)
  C19  .046(3)  .039(3)  .023(3)  .026(3)  .003(3)  -.001(2)
  C20  .100(6)  .047(4)  .041(4)  .047(4)  -.020(4)  -.003(3)
  C24  .065(5)  .084(6)  .083(6)  .025(5)  .000(5)  .011(5)
  C25  .055(4)  .063(4)  .049(4)  .034(4)  .007(4)  -.018(4)
  C26  .078(6)  .162(9)  .074(7)  .071(6)  -.011(5)  -.039(7)
  C27  .143(9)  .065(6)  .111(9)  .000(6)  .013(8)  -.036(6)
  C41  .028(3)  .029(3)  .036(3)  .011(2)  -.002(2)  -.005(2)
  C42  .053(3)  .049(3)  .022(3)  .036(3)  -.008(3)  -.009(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 C3 . . 1.459(6) no
  O22 C20 . . 1.459(5) no
  O22 C23 . . 1.429(14) no
  O22' C20 . . 1.462(12) no
  O22' C23' . . 1.461(15) no
  O3 H3O . .  .8199 no
  C1 C10 . . 1.565(8) no
  C1 C2 . . 1.557(7) no
  C2 C3 . . 1.534(9) no
  C3 C4 . . 1.573(8) no
  C4 C41 . . 1.552(7) no
  C4 C42 . . 1.560(9) no
  C4 C5 . . 1.586(7) no
  C5 C10 . . 1.581(8) no
  C5 C6 . . 1.534(8) no
  C6 C7 . . 1.541(7) no
  C7 C8 . . 1.527(8) no
  C8 C9 . . 1.366(8) no
  C8 C14 . . 1.487(7) no
  C9 C11 . . 1.526(9) no
  C9 C10 . . 1.563(7) no
  C10 C19 . . 1.569(9) no
  C11 C12 . . 1.572(7) no
  C12 C13 . . 1.538(11) no
  C13 C18 . . 1.547(11) no
  C13 C14 . . 1.539(9) no
  C13 C17 . . 1.579(7) no
  C14 C15 . . 1.359(9) no
  C15 C16 . . 1.521(10) no
  C16 C17 . . 1.549(10) no
  C17 C20 . . 1.528(9) no
  C20 C21' . . 1.49(2) no
  C20 C21 . . 1.603(18) no
  C23 C24 . . 1.627(15) no
  C23' C24 . . 1.551(19) no
  C24 C25 . . 1.301(13) no
  C25 C26 . . 1.503(13) no
  C25 C27 . . 1.520(11) no
  C1 H1A . .  .9703 no
  C1 H1B . .  .9708 no
  C2 H2A . .  .9700 no
  C2 H2B . .  .9701 no
  C3 H3 . .  .9797 no
  C5 H5 . .  .9801 no
  C6 H6A . .  .9694 no
  C6 H6B . .  .9691 no
  C7 H7A . .  .9706 no
  C7 H7B . .  .9693 no
  C11 H11A . .  .9703 no
  C11 H11B . .  .9698 no
  C12 H12A . .  .9697 no
  C12 H12B . .  .9703 no
  C15 H15 . .  .9294 no
  C16 H16A . .  .9698 no
  C16 H16B . .  .9709 no
  C17 H17 . .  .9800 no
  C18 H18A . .  .9598 no
  C18 H18B . .  .9610 no
  C18 H18C . .  .9597 no
  C19 H19A . .  .9603 no
  C19 H19B . .  .9591 no
  C19 H19C . .  .9607 no
  C20 H20 . .  .9800 no
  C20 H20' . .  .9797 no
  C21 H21A . .  .9587 no
  C21 H21B . .  .9605 no
  C21 H21C . .  .9584 no
  C21' H21D . .  .9597 no
  C21' H21E . .  .9602 no
  C21' H21F . .  .9624 no
  C23 H23B . .  .9695 no
  C23 H23A . .  .9714 no
  C23' H23D . .  .9694 no
  C23' H23C . .  .9698 no
  C24 H24 . .  .9301 no
  C26 H26C . .  .9596 no
  C26 H26B . .  .9598 no
  C26 H26A . .  .9614 no
  C27 H27B . .  .9590 no
  C27 H27A . .  .9590 no
  C27 H27C . .  .9599 no
  C41 H41A . .  .9598 no
  C41 H41B . .  .9575 no
  C41 H41C . .  .9608 no
  C42 H42B . .  .9598 no
  C42 H42C . .  .9589 no
  C42 H42A . .  .9619 no