#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/55/2005513.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_2005513
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first    	2556
_journal_page_last    	2558
_publ_section_title
;
\a-5-Adamantyl-4'-thio-2'-deoxyuridine Methanol Solvate
;
_chemical_formula_moiety    	'C19 H26 N2 O4 S, C H4 O'
_chemical_formula_sum    	'C20 H30 N2 O5 S'
_chemical_formula_weight    	410.52
_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    	10.5520(10)
_cell_length_b    	24.9930(18)
_cell_length_c    	7.9700(10)
_cell_angle_alpha    	90.00
_cell_angle_beta    	90.00
_cell_angle_gamma    	90.00
_cell_volume    	2101.9(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.297
_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
    S4' 1 -0.53245(5) -0.38812(2) 0.37649(6) 0.0432(2)
    O2 1 -0.1775(2) -0.47984(7) 0.4351(2) 0.0627(4)
    O3' 1 -0.50508(14) -0.44942(6) 0.0330(2) 0.0495(4)
    O4 1 0.03313(14) -0.38513(6) 0.0393(2) 0.0601(4)
    O5' 1 -0.83791(13) -0.48140(6) 0.2836(2) 0.0531(4)
    O7 1 -0.7716(2) -0.41508(8) -0.1759(3) 0.0818(6)
    N1 1 -0.2904(2) -0.41958(6) 0.2820(2) 0.0391(4)
    N3 1 -0.0764(2) -0.43131(7) 0.2339(2) 0.0480(4)
    C1' 1 -0.4057(2) -0.43699(7) 0.3775(2) 0.0388(4)
    C2' 1 -0.4631(2) -0.48851(7) 0.3070(3) 0.0426(4)
    C2 1 -0.1805(2) -0.44559(8) 0.3238(3) 0.0453(4)
    C3' 1 -0.5618(2) -0.47275(7) 0.1777(2) 0.0406(4)
    C4' 1 -0.6433(2) -0.42975(7) 0.2577(2) 0.0381(4)
    C4 1 -0.0699(2) -0.39397(7) 0.1039(3) 0.0436(4)
    C5' 1 -0.7455(2) -0.45087(8) 0.3744(3) 0.0489(5)
    C5 1 -0.1906(2) -0.36949(7) 0.0597(2) 0.0395(4)
    C6 1 -0.2925(2) -0.38355(7) 0.1511(2) 0.0387(4)
    C7 1 -0.1982(2) -0.33025(7) -0.0865(2) 0.0388(4)
    C8 1 -0.3350(2) -0.31076(8) -0.1170(3) 0.0512(5)
    C9 1 -0.1515(2) -0.35676(9) -0.2497(3) 0.0559(5)
    C10 1 -0.1160(2) -0.28055(8) -0.0493(3) 0.0523(5)
    C11 1 -0.3396(2) -0.27130(9) -0.2650(3) 0.0556(5)
    C12 1 -0.2925(3) -0.29833(10) -0.4234(3) 0.0661(7)
    C13 1 -0.1560(3) -0.31685(10) -0.3962(3) 0.0669(7)
    C14 1 -0.1221(3) -0.24143(9) -0.1969(3) 0.0615(6)
    C15 1 -0.2575(3) -0.22304(9) -0.2267(3) 0.0619(6)
    C16 1 -0.0720(3) -0.26845(12) -0.3541(4) 0.0743(8)
    C17 1 -0.7078(4) -0.36671(13) -0.2000(4) 0.0858(9)
    H5'' 1 -0.8322(46) -0.5145(17) 0.3146(66) 0.134(16)
    H3'' 1 -0.4626(35) -0.4722(13) -0.0136(43) 0.082(9)
    H1' 1 -0.3821(24) -0.4380(9) 0.4904(33) 0.051(6)
    H2'A 1 -0.3992(22) -0.5114(8) 0.2642(27) 0.039(5)
    H2'B 1 -0.5103(24) -0.5090(9) 0.4022(33) 0.054(6)
    H3' 1 -0.6040(29) -0.5048(10) 0.1529(37) 0.066(7)
    H3 1 -0.0043(29) -0.4505(11) 0.2556(38) 0.068(8)
    H4' 1 -0.6749(24) -0.4086(8) 0.1802(29) 0.043(6)
    H5'A 1 -0.7120(25) -0.4721(9) 0.4709(32) 0.054(6)
    H5'B 1 -0.8035(28) -0.4199(10) 0.4253(32) 0.059(7)
    H6 1 -0.3750(23) -0.3708(8) 0.1372(28) 0.041(5)
    H8A 1 -0.3985(28) -0.3411(10) -0.1359(34) 0.060(7)
    H8B 1 -0.3776(26) -0.2924(9) -0.0097(34) 0.058(7)
    H9A 1 -0.0613(26) -0.3708(10) -0.2376(32) 0.057(7)
    H9B 1 -0.2084(30) -0.3866(12) -0.2652(35) 0.067(7)
    H10A 1 -0.1416(30) -0.2597(12) 0.0644(40) 0.079(9)
    H10B 1 -0.0186(27) -0.2902(10) -0.0324(32) 0.058(7)
    H11 1 -0.4337(31) -0.2586(11) -0.2806(37) 0.074(8)
    H12A 1 -0.3521(36) -0.3305(12) -0.4497(45) 0.095(11)
    H12B 1 -0.3000(31) -0.2722(11) -0.5243(39) 0.071(8)
    H13 1 -0.1278(40) -0.3373(14) -0.4975(50) 0.105(12)
    H14 1 -0.0580(32) -0.2109(12) -0.1742(39) 0.076(8)
    H15A 1 -0.2601(30) -0.1962(12) -0.3212(40) 0.075(9)
    H15B 1 -0.2887(37) -0.2045(14) -0.1215(48) 0.096(11)
    H16A 1 0.0181(40) -0.2818(15) -0.3339(50) 0.110(13)
    H16B 1 -0.0735(32) -0.2431(12) -0.4513(38) 0.079(9)
    H17A 1 -0.6124 -0.3712 -0.2432 0.163(20)
    H17B 1 -0.7456 -0.3457 -0.2818 0.162(22)
    H17C 1 -0.7242 -0.3445 -0.1036 0.174(21)
    H17" 1 -0.8659(58) -0.4071(20) -0.0962(80) 0.182(23)
_cod_database_code 2005513