data_2000705
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1509
_journal_page_last  1512
loop_
_publ_author_name
 'McMullan, R.K.'
 'Koetzle, T.F.'
 'Fronckowiak, M.D.'
_chemical_formula_moiety  'C22 H33 D3 O2,C1 H4 O1'
_chemical_formula_sum  'C23 H37 D3 O3'
_chemical_formula_weight  367.57
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2y1'
_cell_length_a  13.345(3)
_cell_length_b  7.729(2)
_cell_length_c  10.471(2)
_cell_angle_alpha  90.
_cell_angle_beta  101.18(2)
_cell_angle_gamma  90.
_cell_volume  1059.5(4)
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.152
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  51.93
_exptl_absorpt_coefficient_mu  0.2794
_diffrn_radiation_type  neutron
_diffrn_radiation_wavelength  1.0508
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 C1 .19665(8) .8189(2) .23630(10)
           ?
 C2 .29552(9) .7979(2) .18410(10)
           ?
 C3 .33936(8) .6174(2) .21550(10)
           ?
 C4 .26111(8) .4816(2) .15720(10)
           ?
 C5 .16042(8) .5044(2) .20070(10)
           ?
 C6 .11610(8) .3704(2) .24890(10)
           ?
 C7 .01466(8) .3771(2) .29020(10)
           ?
 C8 -.04535(8) .5424 .24740(10)
         ?
 C9 .02595(8) .7006(2) .26300(10)
           ?
 C10 .11282(8) .6844(2) .18380(10)
         ?
 C11 -.03543(9) .8688(2) .23340(10)
          ?
 C12 -.12193(9) .8903(2) .30960(10)
          ?
 C13 -.19400(8) .7339(2) .29190(10)
          ?
 C14 -.12773(8) .5708(2) .32770(10)
          ?
 C15 -.20537(9) .4264(2) .33260(10)
          ?
 C16 -.29379(8) .5184(2) .38230(10)
          ?
 C17 -.26566(7) .7136(2) .39200(10)
          ?
 C18 -.25363(9) .7253(2) .15080(10)
          ?
 C19 .07291(9) .7157(2) .03760(10)
         ?
 C20 -.35795(8) .8346(2) .39190(10)
          ?
 C21 -.41420(10) .7772(2) .49920(10)
           ?
 C22 -.32509(8) 1.0231(2) .41390(10)
           ?
 O3 .42913(10) .5883(2) .16440(10)
         ?
 O20 -.43252(9) .8225(2) .27270(10)
          ?
 C23 .47620(12) .7284(2) .88230(10)
          ?
 O23 .41878(13) .5812(2) .90210(10)
          ?
 H11 .2150(2)   .8087(4) .3430(3) ?
 H12 .1657(2)   .9500(4) .2134(4) ?
 H21 .2818(2)   .8170(4) .0784(3) ?
 H22 .3518(2)   .8956(4) .2273(3) ?
 H31 .35711(19) .6019(4) .3218(2) ?
 H41 .29194(19) .3512(3) .1825(3) ?
 H42 .2503(2)   .4933(4) .0509(2) ?
 H61 .1560(2)   .2465(3) .2592(3) ?
 H71 .0269(2)   .3658(4) .397(2) ?
 H72 -.0309(2)   .2633(3) .2521(3) ?
 H81 -.08124(18) .5284(3) .1441(2) ?
 H91 .06374(18) .7038(4) .3669(2) ?
 H111 -.0687(2)   .8737(4) .1286(3) ?
 H112 .0158(2)   .9803(4) .2535(4) ?
 H121 -.1634(2)   1.0106(4) .2777(3) ?
 H122 -.0895(2)   .9061(4) .4138(3) ?
 H141 -.08618(18) .5917(3) .4293(2) ?
 H151 -.1730(2)   .3199(4) .3964(3) ?
 H152 -.2323(2)   .3711(4) .2349(3) ?
 H161 -.3033(2)   .4673(4) .4766(3) ?
 H162 -.36650(19) .5001(4) .3157(3) ?
 H171 -.21612(17) .7361(4) .4885(2) ?
 H181 -.2922(2)   .8473(4) .1227(3) ?
 H182 -.2036(2)   .7020(5) .0819(2) ?
 H183 -.3113(2)   .6242(4) .1371(3) ?
 H191 .0525(3)   .8510(4) .0177(3) ?
 H192 .1300(2)   .6826(4) -.0202(2) ?
 H193 .0053(3)   .6386(5) .0009(3) ?
 D211 -.47592(16) .8668(3) .5050(2) ?
 D212 -.44667(17) .6492(3) .4791(2) ?
 D213 -.36225(18) .7744(3) .5933(2) ?
 H221 -.2984(4)   1.0756(6) .3296(5) ?
 H222 -.3901(4)   1.1032(7) .4290(6) ?
 H223 -.2639(4)   1.0349(7) .5003(5) ?
 H310 .48212(18) .6698(4) .2061(2) ?
 H201 -.42122(19) .9108(4) .2102(2) ?
 H231 .4410(5)   .8428(6) .9106(6) ?
 H232 .5513(3)   .7267(8) .9354(5) ?
 H233 .4767(4)   .7436(7) .7820(4) ?
 H230 .4193(2)   .5732(4) .9953(3) ?