#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001006
loop_
_publ_author_name
'Miki, K.'
'Masui, A.'
'Kasai, N.'
'Goonewardena, W.'
'Shibakami, M.'
'Takemoto, K.'
'Miyata, M.'
_publ_section_title
;
 Structures of 1:1 addition compounds of methyl cholate with methanol
 and with 2-propanol
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              503
_journal_page_last               507
_journal_paper_doi               10.1107/S0108270191009307
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C25 H42 O5,C1 H4 O1'
_chemical_formula_sum            'C26 H46 O6'
_chemical_formula_weight         454.65
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.184(3)
_cell_length_b                   7.7970(10)
_cell_length_c                   15.174(3)
_cell_volume                     2552.6(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.623
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1000
_cod_data_source_file            as0515.cif
_cod_data_source_block           as0515a
_cod_original_cell_volume        2552.8(7)
_cod_database_code               2001006
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .15133(13) -.2027(5) .0974(2)
C(2) .08558(12) -.1907(4) .0034(2)
C(3) .07802(12) -.0202(5) -.0491(2)
C(4) .08991(12) .1257(4) .0240(2)
C(5) .15493(12) .1164(5) .1216(2)
C(6) .16517(13) .2697(5) .1924(2)
C(7) .13431(13) .2523(4) .2562(2)
C(8) .14931(12) .0794(4) .3112(2)
C(9) .13271(11) -.0710(4) .2350(2)
C(10) .16916(11) -.0584(4) .1774(2)
C(11) .13781(13) -.2472(4) .2855(2)
C(12) .10885(12) -.2556(4) .3532(2)
C(13) .13406(11) -.1121(4) .4342(2)
C(14) .11896(11) .0593(4) .3756(2)
C(15) .13303(14) .1938(4) .4571(3)
C(16) .11507(14) .1077(5) .5296(3)
C(17) .10208(11) -.0845(4) .4975(2)
C(18) .20424(12) -.1374(5) .5076(2)
C(19) .23986(13) -.0747(6) .2534(3)
C(20) .12063(11) -.2036(5) .5908(2)
C(21) .10747(15) -.3921(5) .5596(3)
C(22) .08747(14) -.1517(5) .6481(3)
C(23) .12224(15) -.2136(5) .7600(3)
C(24) .17669(15) -.1032(5) .8285(3)
O(25) .01661(9) .0043(4) -.1358(2)
O(26) .04214(8) -.2394(3) .2901(2)
O(27) .18351(16) .0437(5) .8142(2)
O(28) .21803(11) -.1866(4) .9135(2)
O(29) .06824(9) .2827(3) .1946(2)
C(30) .27111(17) -.0906(6) .9889(3)
C .0411(2) .3370(7) .7284(5)
O .00860(15) .4452(4) .7533(3)
H(1A) .180(2) -.200(5) .075(3)
H(1B) .154(2) -.321(5) .124(3)
H(2A) .054(2) -.196(5) .029(3)
H(2B) .0081(2) -.287(5) -.041(3)
H(3) .108(2) -.011(5) -.078(2)
H(4A) .055(2) .111(5) .043(3)
H(4B) .088(2) .235(5) -.012(3)
H(5) .185(2) .130(4) .095(2)
H(6A) .149(2) .375(5) .150(3)
H(6B) .209(2) .283(6) .237(3)
H(7) .150(2) .353(5) .305(3)
H(8) .195(2) .084(4) .359(2)
H(9) .088(2) -.059(4) .181(2)
H(11A) .182(2) -.289(4) .332(2)
H(11B) .116(2) -.346(5) .225(3)
H(12) .120(2) -.380(5) .390(2)
H(14) .075(2) .064(5) .327(3)
H(15A) .111(2) .303(6) .425(3)
H(15B) .178(2) .225(5) .493(3)
H(16A) .074(2) .161(5) .520(3)
H(16B) .151(2) .110(6) .607(3)
H(17) .058(2) -.095(5) .449(2)
H(18A) .220(2) -.051(5) .566(3)
H(18B) .228(2) -.118(5) .478(3)
H(18C) .213(2) -.256(5) .539(3)
H(19A) .250(2) -.186(6) .287(3)
H(19B) .257(2) .022(6) .310(3)
H(19C) .263(2) -.053(5) .214(3)
H(20) .166(2) -.191(5) .640(2)
H(21A) .139(2) -.440(6) .539(3)
H(21B) .066(2) -.403(6) .503(3)
H(21C) .115(2) -.456(5) .616(3)
H(22A) .045(2) -.200(6) .613(3)
H(22B) .081(2) -.022(6) .644(3)
H(23A) .139(2) -.341(6) .765(3)
H(23B) .093(2) -.218(6) .787(3)
H(25) .003(2) -.076(6) -.183(3)
H(26) .027(2) -.339(6) .273(3)
H(29) .045(2) .180(6) .173(3)
H(30A) .299(2) -.156(7) 1.047(3)
H(30B) .260(2) .017(7) 1.006(4)
H(30C) .303(2) -.054(7) .962(3)
H(A) .043(3) .212(8) .739(4)
H(B) .090(3) .351(8) .772(4)
H(C) .037(3) .361(8) .671(4)
H -.004(3) .414(8) .794(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.533(5)
C(1) C(10) 1.542(5)
C(2) C(3) 1.510(5)
C(3) C(4) 1.506(5)
C(3) O(25) 1.436(4)
C(4) C(5) 1.543(5)
C(5) C(6) 1.537(5)
C(5) C(10) 1.546(5)
C(6) C(7) 1.529(5)
C(7) C(8) 1.527(5)
C(7) O(29) 1.447(4)
C(8) C(9) 1.546(4)
C(8) C(14) 1.527(4)
C(9) C(10) 1.563(4)
C(9) C(11) 1.546(5)
C(10) C(19) 1.549(5)
C(11) C(12) 1.537(5)
C(12) C(13) 1.537(4)
C(12) O(26) 1.448(4)
C(13) C(14) 1.540(4)
C(13) C(17) 1.555(4)
C(13) C(18) 1.541(5)
C(14) C(15) 1.518(5)
C(15) C(16) 1.542(5)
C(16) C(17) 1.557(5)
C(17) C(20) 1.550(5)
C(20) C(21) 1.527(5)
C(20) C(22) 1.538(5)
C(22) C(23) 1.532(6)
C(23) C(24) 1.494(6)
C(24) O(27) 1.194(6)
C(24) O(28) 1.337(5)
O(28) C(30) 1.442(6)
C O 1.359(8)
C(1) H(1A) 0.94(4)
C(1) H(1B) 1.00(4)
C(2) H(2A) 1.05(4)
C(2) H(2B) 0.98(4)
C(3) H(3) 1.06(4)
C(4) H(4A) 1.07(4)
C(4) H(4B) 1.00(4)
C(5) H(5) 1.03(4)
C(6) H(6A) 0.99(4)
C(6) H(6B) 0.97(5)
C(7) H(7) 1.01(4)
C(8) H(8) 0.99(3)
C(9) H(9) 1.01(4)
C(11) H(11A) 1.02(4)
C(11) H(11B) 1.10(4)
C(12) H(12) 1.08(4)
C(14) H(14) 0.97(4)
C(15) H(15A) 0.99(5)
C(15) H(15B) 0.99(4)
C(16) H(16A) 1.05(4)
C(16) H(16B) 1.05(4)
C(17) H(17) 0.97(4)
C(18) H(18A) 1.01(4)
C(18) H(18B) 0.91(4)
C(18) H(18C) 1.01(4)
C(19) H(19A) 0.97(5)
C(19) H(19B) 1.05(5)
C(19) H(19C) 1.05(4)
C(20) H(20) 1.00(4)
C(21) H(21A) 1.06950
C(21) H(21B) 0.96(5)
C(21) H(21C) 0.92(4)
C(22) H(22A) 1.00(5)
C(22) H(22B) 1.02(4)
C(23) H(23A) 1.06(5)
C(23) H(23B) 1.00(5)
O(25) H(25) 0.88(5)
O(26) H(26) 0.85(5)
O(29) H(29) 0.95(5)
C(30) H(30A) 0.94(5)
C(30) H(30B) 0.97(6)
C(30) H(30C) 1.10(6)
C H(A) 0.99(6)
C H(B) 1.06(6)
C H(C) 0.85(6)
O H 0.86(6)
