#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003576.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_2003576
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1184
_journal_page_last    	1187
_publ_section_title
;
A Morphine Metabolite: (-)-Morphine-3-O-\b-D-glucuronide Trihydrate
(M3G.3H~2~O)
;
_chemical_formula_sum    	'C23 H33 N1 O12'
_chemical_formula_weight    	515.512
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P 21 21 21'
_cell_length_a    	10.957(1)
_cell_length_b    	12.836(2)
_cell_length_c    	16.466(3)
_cell_angle_alpha    	90
_cell_angle_beta    	90
_cell_angle_gamma    	90
_cell_volume    	2315(1)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.479
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	11.2
_cell_measurement_theta_max    	21.4
_exptl_absorpt_coefficient_mu    	0.12
_cell_measurement_temperature    	298
_exptl_crystal_description    	'prism'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.3
_exptl_crystal_size_min    	0.2
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'white'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2097
_reflns_number_total    	?
_reflns_number_observed    	1995
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	?
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	12
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	18
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	+-2
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.046
_refine_ls_wR_factor_obs    	0.039
_refine_ls_goodness_of_fit_obs    	1.348
_refine_ls_number_reflns    	1995
_refine_ls_number_parameters    	465
_refine_ls_hydrogen_treatment    	'see text'
_refine_ls_weighting_scheme    	'1/\s(F^2^)'
_refine_ls_shift/esd_max    	0.12
_refine_diff_density_max    	0.24
_refine_diff_density_min    	?
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'SHELX76 (Sheldrick, 1976)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    C1 .7813(4) .3552(4) .3661(3) 2.3(1)
    C2 .7929(4) .4360(3) .4228(3) 2.1(1)
    C3 .8271(4) .4151(3) .5027(3) 1.6(2)
    C4 .8498(4) .3125(3) .5229(2) 1.5(2)
    C5 .8663(4) .1615(3) .5937(3) 2.1(1)
    C6 .7415(4) .1222(3) .6289(3) 2.3(1)
    C7 .6452(4) .1023(4) .5655(3) 2.6(2)
    C8 .6689(4) .0655(4) .4922(3) 2.8(2)
    C9 .8164(4) .0541(3) .3735(3) 2.4(2)
    C10 .7824(4) .1583(3) .3347(3) 2.7(1)
    C11 .8060(4) .2532(3) .3871(3) 2.0(1)
    C12 .8457(4) .2368(3) .4654(3) 1.5(2)
    C13 .8815(4) .1352(3) .5033(3) 1.9(1)
    C14 .8018(4) .0495(3) .4666(3) 2.3(1)
    C15 1.0174(4) .1096(4) .4843(3) 2.4(2)
    C16 1.0397(4) .0995(4) .3945(3) 2.8(2)
    N17 .9514(4) .0241(3) .3569(2) 2.8(1)
    C18 .9783(5) .0084(4) .2685(3) 3.9(2)
    O19 .6945(3) .1898(2) .6885(2) 3.0(1)
    C20 .8496(4) .5906(3) .5523(3) 2.0(1)
    C21 .7414(4) .6511(3) .5855(3) 2.2(1)
    C22 .7685(4) .7652(3) .5805(3) 2.4(2)
    C23 .8878(4) .7900(3) .6252(3) 2.4(1)
    C24 .9885(4) .7207(3) .5906(3) 2.1(1)
    C25 1.1107(4) .7345(4) .6364(3) 2.5(1)
    O1 .8296(3) .4842(2) .5661(2) 2.4(1)
    O2 .8738(3) .2751(2) .5990(2) 2.3(1)
    O3 .9555(3) .6141(2) .5985(2) 2.2(1)
    O4 .6329(3) .6232(2) .5422(2) 2.7(1)
    O5 .6678(3) .8214(2) .6170(2) 3.5(1)
    O6 .9143(3) .8962(2) .6128(2) 3.1(1)
    O7 1.1304(3) .6760(3) .6945(2) 3.6(1)
    O8 1.1789(3) .8058(3) .6119(2) 3.0(1)
    O1W .7836(4) .4197(3) .7409(2) 4.7(1)
    O2W .9156(4) -.1972(3) .3765(3) 6.1(2)
    O3W .9719(4) .9866(3) .7536(3) 5.7(2)
    H1 .754(3) .376(2) .309(2) ?
    H2 .782(3) .514(2) .405(2) ?
    H3 .925(4) .130(3) .632(2) ?
    H4 .754(3) .052(3) .655(2) ?
    H5 .569(8) .111(7) .588(5) ?
    H6 .609(7) .042(5) .454(4) ?
    H7 .768(4) -.008(3) .344(2) ?
    H8 .700(4) .154(3) .324(3) ?
    H9 .817(4) .168(3) .280(2) ?
    H10 1.043(4) .040(3) .514(2) ?
    H11 1.065(4) .162(3) .505(2) ?
    H12 1.134(5) .075(4) .379(3) ?
    H13 1.031(3) .172(3) .360(2) ?
    H14 1.076(4) -.014(3) .268(3) ?
    H15 .970(4) .080(3) .236(2) ?
    H16 .935(5) -.058(4) .250(3) ?
    H17 .861(3) .602(2) .485(2) ?
    H18 .733(3) .626(3) .649(2) ?
    H19 .779(4) .783(3) .512(3) ?
    H20 .882(3) .767(2) .686(2) ?
    H21 .999(3) .739(3) .529(2) ?
    H22 .830(3) -.027(3) .489(2) ?
    H17N .963(4) -.055(3) .380(2) ?
    H190 .726(5) .205(4) .739(3) ?
    H40 .640(4) .642(3) .482(2) ?
    H50 .670(5) .880(4) .589(3) ?
    H60 .934(4) .931(3) .661(3) ?
    H1W .804(6) .370(5) .701(4) ?
    H2W .796(5) .372(4) .808(3) ?
    H3W .954(6) -.211(5) .335(4) ?
    H4W .892(7) -.280(5) .373(4) ?
    H5W .955(5) 1.059(4) .776(3) ?
    H6W 1.037(5) 1.003(4) .726(3) ?