#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200352.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_2200352
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o533
_journal_page_last  o534
_publ_section_title
;
1-(Cholest-4-en-3\b-yl)-2,2,2-trichloroethanimidate
tert-butyl methyl ether hemisolvate
;
loop_
_publ_author_name
  'Simon Fielder'
  'Daryl D. Rowan'
  'Michael S. Sherburn'
  'Anthony K. Burrell'
_chemical_name_common  'Cholesteryl Trichloroacetimidate'
_chemical_formula_moiety  'C29 H45 Cl3 N O, 0.5C5 H12 O1'
_chemical_formula_sum  'C31.50 H51 Cl3 N O1.50'
_chemical_formula_iupac  'C29 H45 Cl3 N O, 0.5C5 H12 O1'
_chemical_formula_weight  574.08
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  29.037(13)
_cell_length_b  9.072(6)
_cell_length_c  12.628(6)
_cell_angle_alpha  90
_cell_angle_beta  109.14(7)
_cell_angle_gamma  90
_cell_volume  3143(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.213
_diffrn_ambient_temperature  173(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cl11  .01083(10)  .0125(3)  .3192(2)  .0697(8) Uani d . 1 . . Cl
  Cl12  .00509(11)  -.2983(3)  .3199(3)  .0861(10) Uani d . 1 . . Cl
  Cl13  .07229(9)  -.1487(5)  .50617(18)  .0843(9) Uani d . 1 . . Cl
  O1  .07050(19)  -.1069(6)  .2047(4)  .0447(13) Uani d . 1 . . O
  N1  .1259(3)  -.2227(10)  .3493(7)  .062(2) Uani d . 1 . . N
  C28  .0834(3)  -.1651(10)  .3022(6)  .050(2) Uani d . 1 . . C
  C1  .1044(2)  -.1309(9)  -.0568(6)  .0371(15) Uani d . 1 . . C
  H1C  .1171  -.2330  -.0463  .045 Uiso calc R 1 . . H
  H1D  .0842  -.1198  -.1365  .045 Uiso calc R 1 . . H
  C2  .0719(2)  -.1086(9)  .0158(6)  .0415(17) Uani d . 1 . . C
  H2A  .0565  -.0101  .0014  .050 Uiso calc R 1 . . H
  H2B  .0459  -.1841  -.0026  .050 Uiso calc R 1 . . H
  C3  .1029(3)  -.1215(8)  .1368(6)  .0398(17) Uani d . 1 . . C
  H3A  .1186  -.2211  .1499  .048 Uiso calc R 1 . . H
  C4  .1418(3)  -.0057(9)  .1692(6)  .0402(16) Uani d . 1 . . C
  H4A  .1619  -.0183  .2489  .048 Uiso calc R 1 . . H
  H4B  .1266  .0931  .1603  .048 Uiso calc R 1 . . H
  C5  .1741(3)  -.0175(7)  .0962(5)  .0328(14) Uani d . 1 . . C
  C6  .2215(2)  -.0192(7)  .1417(5)  .0326(14) Uani d . 1 . . C
  H6A  .2348  -.0157  .2212  .039 Uiso calc R 1 . . H
  C7  .2566(2)  -.0265(8)  .0764(5)  .0331(15) Uani d . 1 . . C
  H7A  .2727  -.1242  .0886  .040 Uiso calc R 1 . . H
  H7B  .2822  .0491  .1059  .040 Uiso calc R 1 . . H
  C8  .2323(2)  -.0022(7)  -.0501(5)  .0275(13) Uani d . 1 . . C
  H8A  .2268  .1058  -.0647  .033 Uiso calc R 1 . . H
  C9  .1830(2)  -.0811(8)  -.0907(5)  .0289(13) Uani d . 1 . . C
  H9A  .1897  -.1867  -.0682  .035 Uiso calc R 1 . . H
  C10  .1474(2)  -.0242(8)  -.0314(5)  .0308(14) Uani d . 1 . . C
  C11  .1608(2)  -.0798(9)  -.2208(5)  .0355(15) Uani d . 1 . . C
  H11A  .1315  -.1434  -.2435  .043 Uiso calc R 1 . . H
  H11B  .1502  .0218  -.2459  .043 Uiso calc R 1 . . H
  C12  .1963(2)  -.1336(9)  -.2812(5)  .0340(14) Uani d . 1 . . C
  H12A  .2041  -.2389  -.2636  .041 Uiso calc R 1 . . H
  H12B  .1806  -.1242  -.3633  .041 Uiso calc R 1 . . H
  C13  .2431(2)  -.0428(7)  -.2438(5)  .0268(13) Uani d . 1 . . C
  C14  .2645(2)  -.0593(7)  -.1145(5)  .0271(13) Uani d . 1 . . C
  H14A  .2687  -.1674  -.0988  .033 Uiso calc R 1 . . H
  C15  .3155(2)  .0053(8)  -.0864(5)  .0327(14) Uani d . 1 . . C
  H15A  .3375  -.0344  -.0146  .039 Uiso calc R 1 . . H
  H15B  .3148  .1141  -.0816  .039 Uiso calc R 1 . . H
  C16  .3318(2)  -.0453(8)  -.1867(5)  .0347(15) Uani d . 1 . . C
  H16A  .3567  -.1241  -.1625  .042 Uiso calc R 1 . . H
  H16B  .3461  .0385  -.2154  .042 Uiso calc R 1 . . H
  C17  .2854(2)  -.1040(7)  -.2800(5)  .0295(14) Uani d . 1 . . C
  H17A  .2851  -.2138  -.2730  .035 Uiso calc R 1 . . H
  C18  .2331(3)  .1197(8)  -.2805(6)  .0365(16) Uani d . 1 . . C
  H18A  .2195  .1248  -.3624  .055 Uiso calc R 1 . . H
  H18B  .2636  .1756  -.2547  .055 Uiso calc R 1 . . H
  H18C  .2098  .1618  -.2476  .055 Uiso calc R 1 . . H
  C19  .1284(3)  .1321(9)  -.0713(6)  .0413(17) Uani d . 1 . . C
  H19A  .1061  .1642  -.0319  .062 Uiso calc R 1 . . H
  H19B  .1110  .1305  -.1522  .062 Uiso calc R 1 . . H
  H19C  .1559  .2006  -.0550  .062 Uiso calc R 1 . . H
  C20  .2863(2)  -.0675(8)  -.3993(5)  .0353(15) Uani d . 1 . . C
  H20A  .2887  .0420  -.4048  .042 Uiso calc R 1 . . H
  C21  .2408(3)  -.1169(11)  -.4917(6)  .047(2) Uani d . 1 . . C
  H21A  .2436  -.0915  -.5647  .070 Uiso calc R 1 . . H
  H21B  .2122  -.0673  -.4830  .070 Uiso calc R 1 . . H
  H21C  .2370  -.2238  -.4871  .070 Uiso calc R 1 . . H
  C22  .3316(2)  -.1351(10)  -.4167(5)  .0391(15) Uani d . 1 . . C
  H22A  .3283  -.2437  -.4184  .047 Uiso calc R 1 . . H
  H22B  .3605  -.1092  -.3518  .047 Uiso calc R 1 . . H
  C23  .3403(3)  -.0844(9)  -.5244(6)  .0433(17) Uani d . 1 . . C
  H23A  .3412  .0247  -.5260  .052 Uiso calc R 1 . . H
  H23B  .3129  -.1178  -.5901  .052 Uiso calc R 1 . . H
  C24  .3878(2)  -.1448(11)  -.5329(5)  .0437(17) Uani d . 1 . . C
  H24A  .4153  -.0947  -.4762  .052 Uiso calc R 1 . . H
  H24B  .3899  -.2509  -.5137  .052 Uiso calc R 1 . . H
  C25  .3946(3)  -.1277(10)  -.6466(8)  .063(2) Uani d D 1 . . C
  H25A  .3700  -.1947  -.6984  .075 Uiso calc R 1 . . H
  C26  .3853(3)  .0228(11)  -.7004(8)  .068(3) Uani d D 1 . . C
  H26A  .3530  .0577  -.7025  .103 Uiso calc R 1 . . H
  H26B  .3864  .0167  -.7769  .103 Uiso calc R 1 . . H
  H26C  .4102  .0918  -.6566  .103 Uiso calc R 1 . . H
  C27  .4449(3)  -.1883(11)  -.6420(8)  .060(2) Uani d D 1 . . C
  H27A  .4491  -.1754  -.7153  .091 Uiso calc R 1 . . H
  H27B  .4468  -.2934  -.6229  .091 Uiso calc R 1 . . H
  H27C  .4706  -.1347  -.5849  .091 Uiso calc R 1 . . H
  C29  .0451(2)  -.1490(9)  .3604(5)  .0371(15) Uani d . 1 . . C
  C100  .0000  .3864(11)  .0000  .065(4) Uani d SD 1 . . C
  C200  .0400(14)  .467(6)  -.034(4)  .067(14) Uani d PD  .50 . . C
  H20B  .0257  .5152  -.1044  .101 Uiso d PR  .50 . . H
  H20C  .0555  .5385  .0227  .101 Uiso d PR  .50 . . H
  H20D  .0638  .3966  -.0396  .101 Uiso d PR  .50 . . H
  O2  -.0252(7)  .2675(17)  -.0709(13)  .081(6) Uani d PD  .50 . . O
  C500  -.0429(10)  .323(3)  -.1845(16)  .071(7) Uani d PD  .50 . . C
  H50A  -.0593  .2456  -.2350  .106 Uiso d PR  .50 . . H
  H50B  -.0652  .4027  -.1892  .106 Uiso d PR  .50 . . H
  H50C  -.0157  .3573  -.2047  .106 Uiso d PR  .50 . . H
  C300  .0192(10)  .299(3)  .1115(16)  .081(12) Uani d PD  .50 . . C
  H30A  -.0063  .2499  .1303  .121 Uiso d PR  .50 . . H
  H30B  .0429  .2283  .1062  .121 Uiso d PR  .50 . . H
  H30C  .0346  .3701  .1686  .121 Uiso d PR  .50 . . H
  C400  -.0397(15)  .493(5)  .011(4)  .055(11) Uani d PD  .50 . . C
  H40A  -.0533  .5421  -.0595  .082 Uiso d PR  .50 . . H
  H40B  -.0646  .4356  .0267  .082 Uiso d PR  .50 . . H
  H40C  -.0270  .5642  .0694  .082 Uiso d PR  .50 . . 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
  Cl11  .0944(18)  .0650(15)  .0753(15)  .0431(14)  .0625(14)  .0222(12)
  Cl12  .0665(16)  .0654(17)  .129(3)  -.0240(13)  .0362(16)  -.0253(17)
  Cl13  .0711(14)  .133(3)  .0412(10)  .0221(18)  .0076(9)  -.0039(15)
  O1  .054(3)  .044(3)  .054(3)  .019(2)  .041(2)  .024(2)
  N1  .056(4)  .071(5)  .061(4)  .013(4)  .023(3)  .013(4)
  C28  .061(4)  .056(5)  .044(4)  .029(4)  .033(3)  .024(4)
  C1  .034(3)  .038(4)  .047(4)  .004(3)  .023(3)  .005(3)
  C2  .036(3)  .043(4)  .050(4)  .007(3)  .021(3)  .008(3)
  C3  .044(4)  .031(4)  .057(4)  .009(3)  .035(3)  .014(3)
  C4  .052(4)  .040(4)  .038(4)  .009(4)  .026(3)  .006(3)
  C5  .047(4)  .026(3)  .029(3)  .001(3)  .017(3)  .006(3)
  C6  .046(4)  .026(3)  .027(3)  .000(3)  .014(3)  .001(3)
  C7  .042(4)  .033(4)  .028(3)  -.004(3)  .017(3)  -.002(3)
  C8  .037(3)  .024(3)  .024(3)  -.001(3)  .014(2)  .001(3)
  C9  .038(3)  .028(3)  .026(3)  .001(3)  .017(3)  .003(3)
  C10  .041(3)  .031(3)  .026(3)  .002(3)  .019(3)  .008(3)
  C11  .033(3)  .045(4)  .030(3)  -.003(3)  .012(3)  -.003(3)
  C12  .034(3)  .043(4)  .028(3)  -.007(3)  .014(2)  -.004(3)
  C13  .033(3)  .028(3)  .025(3)  -.006(3)  .016(2)  -.002(2)
  C14  .032(3)  .025(3)  .025(3)  -.001(3)  .011(2)  -.003(3)
  C15  .037(3)  .038(4)  .029(3)  -.007(3)  .018(3)  -.008(3)
  C16  .036(3)  .036(4)  .035(3)  -.010(3)  .015(3)  -.008(3)
  C17  .036(3)  .026(3)  .028(3)  -.001(3)  .012(3)  -.003(3)
  C18  .046(4)  .035(4)  .036(4)  .008(3)  .023(3)  .005(3)
  C19  .045(4)  .036(4)  .046(4)  .009(3)  .019(3)  .010(3)
  C20  .040(4)  .035(4)  .035(3)  -.006(3)  .019(3)  -.005(3)
  C21  .045(4)  .065(6)  .035(3)  .003(4)  .019(3)  -.003(4)
  C22  .041(3)  .046(4)  .037(3)  .007(4)  .022(3)  -.008(3)
  C23  .055(4)  .037(4)  .049(4)  -.001(3)  .033(4)  -.008(3)
  C24  .037(3)  .065(5)  .034(3)  .008(4)  .019(3)  -.004(4)
  C25  .073(5)  .061(6)  .074(6)  .011(5)  .052(5)  .006(5)
  C26  .060(5)  .100(8)  .060(5)  .016(6)  .040(4)  .021(6)
  C27  .066(5)  .070(6)  .069(5)  .008(5)  .053(5)  -.006(5)
  C29  .041(3)  .035(4)  .040(3)  .006(3)  .019(3)  .003(3)
  C100  .046(6)  .028(6)  .109(11)  .000  .007(7)  .000
  C200  .047(16)  .039(13)  .09(3)  -.001(10)  -.015(15)  -.017(16)
  O2  .087(13)  .035(10)  .150(16)  -.018(7)  .080(12)  -.004(10)
  C500  .090(17)  .068(15)  .088(15)  .002(13)  .074(14)  .005(13)
  C300  .062(15)  .026(12)  .18(4)  .020(11)  .08(2)  .01(2)
  C400  .054(17)  .06(3)  .058(15)  .015(14)  .023(13)  -.004(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cl11 C29 . 1.752(8) ?
  Cl12 C29 . 1.749(8) ?
  Cl13 C29 . 1.749(7) ?
  O1 C28 . 1.277(9) ?
  O1 C3 . 1.474(7) ?
  N1 C28 . 1.291(10) ?
  C28 C29 . 1.527(9) ?
  C1 C10 . 1.530(10) ?
  C1 C2 . 1.528(9) ?
  C2 C3 . 1.502(10) ?
  C3 C4 . 1.498(11) ?
  C4 C5 . 1.519(9) ?
  C5 C6 . 1.306(10) ?
  C5 C10 . 1.544(9) ?
  C6 C7 . 1.506(9) ?
  C7 C8 . 1.536(8) ?
  C8 C14 . 1.518(8) ?
  C8 C9 . 1.529(9) ?
  C9 C10 . 1.549(8) ?
  C9 C11 . 1.557(8) ?
  C10 C19 . 1.544(10) ?
  C11 C12 . 1.548(9) ?
  C12 C13 . 1.527(9) ?
  C13 C17 . 1.546(8) ?
  C13 C18 . 1.544(10) ?
  C13 C14 . 1.552(8) ?
  C14 C15 . 1.523(9) ?
  C15 C16 . 1.559(8) ?
  C16 C17 . 1.566(9) ?
  C17 C20 . 1.551(9) ?
  C20 C21 . 1.516(10) ?
  C20 C22 . 1.531(9) ?
  C22 C23 . 1.534(10) ?
  C23 C24 . 1.521(9) ?
  C24 C25 . 1.519(10) ?
  C25 C26 . 1.510(9) ?
  C25 C27 . 1.544(8) ?
  C100 O2 . 1.439(10) ?
  C100 O2 2 1.439(10) ?
  C100 C400 2 1.543(10) ?
  C100 C400 . 1.543(10) ?
  C100 C200 . 1.544(10) ?
  C100 C200 2 1.544(10) ?
  C100 C300 2 1.550(10) ?
  C100 C300 . 1.550(10) ?
  C200 C400 2  .37(10) ?
  O2 C300 2  .66(2) ?
  O2 C500 . 1.446(10) ?
  C500 C300 2  .98(3) ?
  C300 O2 2  .66(2) ?
  C300 C500 2  .98(3) ?
  C400 C200 2  .37(10) ?