#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004893.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_2004893
_journal_name_full  'Acta Crystallographica'
_journal_year       1996
_journal_volume    'C52'
_journal_page_first     1302
_journal_page_last     1304
_publ_section_title
;
A Side-Chain Substituted Cholesterol Analog
;
_chemical_formula_sum     'C30 H48 O5'
_chemical_formula_weight     488.68
_symmetry_cell_setting    'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
_symmetry_space_group_name_H-M     'P 21 21 21'
_cell_length_a     13.926(2)
_cell_length_b     32.800(4)
_cell_length_c     6.283(4)
_cell_angle_alpha     90
_cell_angle_beta     90
_cell_angle_gamma     90
_cell_volume     2870.0(18)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.131
_cell_measurement_temperature     293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O27 1  .8467(5) 1.0440(2) 1.5471(14)  .091(3)
O29 1  .8029(5) 1.0811(3) 1.8198(15)  .114(3)
O31 1 1.6260(5) 1.1219(2)  .9107(12)  .082(2)
H31 1 1.675(5)   1.108(3)    .920(5)    .11(5)
O32 1 1.6433(5) 1.2040(2) 1.2979(14)  .091(2)
O34 1 1.6073(9) 1.2594(3) 1.109(2)    .145(4)
C1 1 1.1149(6) 1.0598(3) 1.5800(16)  .071(3)
H1A 1 1.1179(6) 1.0854(3) 1.6569(16)  .104(9)
H1B 1 1.1648(6) 1.0422(3) 1.6364(16)  .104(9)
C2 1 1.0159(7) 1.0396(3) 1.6215(18)  .081(3)
H2A 1 1.0142(7) 1.0126(3) 1.5582(18)  .104(9)
H2B 1 1.0052(7) 1.0368(3) 1.7734(18)  .104(9)
C3 1  .9392(7) 1.0658(3) 1.526(2)    .075(3)
H3 1  .9363(7) 1.0921(3) 1.599(2)    .050(9)
C4 1  .9525(6) 1.0719(3) 1.2936(18)  .074(3)
H4A 1  .9030(6) 1.0901(3) 1.2408(18)  .104(9)
H4B 1  .9457(6) 1.0460(3) 1.2208(18)  .104(9)
C5 1 1.0515(6) 1.0900(3) 1.2440(17)  .064(3)
C6 1 1.0600(7) 1.1225(3) 1.1213(19)  .076(3)
H6 1 1.0041(7) 1.1337(3) 1.0650(19)  .09(3)
C7 1 1.1531(6) 1.1427(3) 1.0664(19)  .070(3)
H7A 1 1.1594(6) 1.1676(3) 1.1483(19)  .104(9)
H7B 1 1.1528(6) 1.1500(3)  .9168(19)  .104(9)
C8 1 1.2390(6) 1.1153(2) 1.1113(15)  .050(2)
H8 1 1.2417(6) 1.0940(2) 1.0017(15)  .050(9)
C9 1 1.2284(6) 1.0949(2) 1.3277(14)  .049(2)
H9 1 1.2197(6) 1.1170(2) 1.4307(14)  .050(9)
C10 1 1.1358(6) 1.0680(2) 1.3427(13)  .050(2)
C11 1 1.3201(6) 1.0724(3) 1.3948(16)  .064(2)
H11A 1 1.3138(6) 1.0641(3) 1.5424(16)  .104(9)
H11B 1 1.3263(6) 1.0478(3) 1.3098(16)  .104(9)
C12 1 1.4120(6) 1.0977(3) 1.3706(15)  .059(2)
H12A 1 1.4670(6) 1.0807(3) 1.4027(15)  .104(9)
H12B 1 1.4109(6) 1.1198(3) 1.4730(15)  .104(9)
C13 1 1.4236(5) 1.1155(2) 1.1458(14)  .049(2)
C14 1 1.3310(5) 1.1396(2) 1.1037(15)  .049(2)
H14 1 1.3262(5) 1.1597(2) 1.2187(15)  .050(9)
C15 1 1.3548(6) 1.1639(2)  .9015(16)  .064(2)
H15A 1 1.3427(6) 1.1477(2)  .7752(16)  .104(9)
H15B 1 1.3165(6) 1.1886(2)  .8941(16)  .104(9)
C16 1 1.4612(7) 1.1742(3)  .9210(17)  .069(3)
H16A 1 1.4701(7) 1.2033(3)  .9397(17)  .104(9)
H16B 1 1.4955(7) 1.1657(3)  .7941(17)  .104(9)
C17 1 1.4985(5) 1.1506(2) 1.1188(16)  .054(2)
H17 1 1.4891(5) 1.1689(2) 1.2405(16)  .050(9)
C18 1 1.4385(6) 1.0810(2)  .9859(15)  .059(2)
H18A 1 1.4972(6) 1.0669(2) 1.0182(15)  .152(15)
H18B 1 1.4421(6) 1.0921(2)  .8448(15)  .152(15)
H18C 1 1.3856(6) 1.0623(2)  .9943(15)  .152(15)
C19 1 1.1496(7) 1.0268(3) 1.2239(16)  .069(3)
H19A 1 1.2029(7) 1.0123(3) 1.2847(16)  .152(15)
H19B 1 1.1619(7) 1.0320(3) 1.0760(16)  .152(15)
H19C 1 1.0924(7) 1.0107(3) 1.2377(16)  .152(15)
C20 1 1.6063(5) 1.1408(2) 1.1136(17)  .060(2)
C21 1 1.6406(7) 1.1144(3) 1.2950(18)  .080(3)
H21A 1 1.7083(7) 1.1096(3) 1.2807(18)  .152(15)
H21B 1 1.6071(7) 1.0888(3) 1.2918(18)  .152(15)
H21C 1 1.6281(7) 1.1278(3) 1.4277(18)  .152(15)
C22 1 1.6652(6) 1.1814(3) 1.105(2)    .079(3)
H22 1 1.6439(6) 1.1973(3)  .982(2)    .050(9)
C23 1 1.7698(7) 1.1766(3) 1.095(3)  .103(4)
H23A 1 1.7835(7) 1.1551(3)  .993(3)    .104(9)
H23B 1 1.7914(7) 1.1670(3) 1.233(3)    .104(9)
C24 1 1.8299(9) 1.2123(3) 1.037(3)  .136(6)
H24A 1 1.8969(9) 1.2051(3) 1.055(3)    .104(9)
H24B 1 1.8158(9) 1.2344(3) 1.135(3)    .104(9)
C25 1 1.815(2)   1.2273(7)  .812(3)  .288(15)
H25A 1 1.845(2)   1.2538(7)  .793(3)    .104(9)
H25B 1 1.747(2)   1.2297(7)  .781(3)    .104(9)
C26 1 1.8620(19) 1.1957(7)  .669(4)  .332(18)
H26A 1 1.8547(19) 1.2037(7)  .523(4)    .152(15)
H26B 1 1.8317(19) 1.1697(7)  .690(4)    .152(15)
H26C 1 1.9290(19) 1.1937(7)  .703(4)    .152(15)
C28 1  .7854(7) 1.0546(3) 1.6937(19)  .069(3)
C30 1  .6944(7) 1.0303(3) 1.682(2)    .099(4)
H30A 1  .707(2)   1.0047(18) 1.61(2)      .24(4)
H30B 1  .647(3)   1.045(2)   1.601(19)    .24(4)
H30C 1  .671(5)   1.026(4)   1.823(3)    .24(4)
C33 1 1.6157(11) 1.2429(4) 1.288(3)  .112(5)
C35 1 1.5983(15) 1.2631(5) 1.486(4)  .185(10)
H35A 1 1.537(5)   1.255(3)   1.542(12)    .24(4)
H35B 1 1.598(11)   1.2921(5) 1.464(6)    .24(4)
H35C 1 1.648(6)   1.256(4)   1.585(8)    .24(4)