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#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005589.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_2005589
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first 	2853
_journal_page_last 	2857
_publ_section_title
;
Directly Linked C-Disaccharides: Structures of Two 3,4-Dihydro-2H-pyran
Derivatives
;
_chemical_formula_iupac 	'C21 H29 N O7 S , H2 O'
_chemical_formula_sum 	'C21 H31 N O8 S'
_chemical_formula_analytical 	'C21 H31 N O8 S'
_chemical_formula_weight 	457.54
_symmetry_cell_setting 	'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 'x+1/2,-y+1/2,-z'
 '-x+1/2,-y,z+1/2'
 '-x,y+1/2,-z+1/2'
_symmetry_space_group_name_H-M 	'P 21 21 21'
_cell_length_a 	23.826(7)
_cell_length_b 	10.098(4)
_cell_length_c 	9.881(4)
_cell_angle_alpha 	90.00
_cell_angle_beta 	      90.
_cell_angle_gamma 	90.00
_cell_volume 	2377(2)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.278
_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
 S 1 -0.01574(3) -0.00531(11) -0.40832(12) 0.0781(4)
 N 1 0.04690(11) 0.1881(3) -0.3415(3) 0.0791(10)
 O1 1 0.09003(8) -0.1315(2) -0.4499(3) 0.0627(7)
 O2 1 0.32033(8) -0.1189(2) -0.3632(2) 0.0587(7)
 O3 1 0.39054(8) 0.0301(2) -0.3722(3) 0.0612(7)
 O4 1 0.31699(8) 0.2767(2) -0.5613(2) 0.0538(6)
 O5 1 0.25424(8) 0.3340(2) -0.4000(2) 0.0622(7)
 O6 1 0.26026(8) 0.1265(2) -0.3020(2) 0.0472(6)
 O7 1 0.12493(8) -0.3161(2) -0.5518(3) 0.0690(8)
 C1 1 -0.0463(2) 0.1418(4) -0.3724(5) 0.0778(13)
 C2 1 -0.0086(2) 0.2299(5) -0.3415(5) 0.091(2)
 C3 1 0.04876(12) 0.0644(3) -0.3733(4) 0.0517(9)
 C4 1 0.10012(12) -0.0159(3) -0.3843(4) 0.0492(8)
 C5 1 0.15024(14) 0.0217(3) -0.3394(3) 0.0490(9)
 C6 1 0.20274(12) -0.0530(3) -0.3682(4) 0.0474(9)
 C7 1 0.24851(12) 0.0412(3) -0.4145(4) 0.0434(8)
 C8 1 0.30219(12) -0.0241(3) -0.4628(4) 0.0498(9)
 C9 1 0.38003(13) -0.1063(3) -0.3497(4) 0.0559(10)
 C10 1 0.35171(13) 0.0742(3) -0.4712(4) 0.0478(9)
 C11 1 0.33763(13) 0.2175(3) -0.4412(4) 0.0499(9)
 C12 1 0.28049(14) 0.3834(4) -0.5217(4) 0.0574(10)
 C13 1 0.29074(13) 0.2404(3) -0.3370(4) 0.0504(9)
 C14 1 0.19043(14) -0.1593(4) -0.4752(5) 0.0542(10)
 C15 1 0.13540(13) -0.2273(4) -0.4481(5) 0.0559(10)
 C16 1 0.0758(2) -0.3980(5) -0.5283(6) 0.095(2)
 C17 1 0.0648(2) -0.4742(5) -0.6526(6) 0.140(2)
 C18 1 0.4084(2) -0.1906(5) -0.4547(7) 0.0781(15)
 C19 1 0.3950(2) -0.1389(6) -0.2051(6) 0.0880(15)
 C20 1 0.2370(2) 0.4027(5) -0.6297(6) 0.0837(15)
 C21 1 0.3130(2) 0.5073(5) -0.4897(6) 0.0725(12)
 O8W 1 0.13791(12) 0.3838(3) -0.2991(3) 0.1346(13)
 H1 1 -0.0841(13) 0.1399(33) -0.3834(35) 0.088(13)
 H2 1 -0.0126(14) 0.3260(39) -0.3209(39) 0.112(16)
 H5 1 0.1532(10) 0.0985(25) -0.3029(26) 0.030(8)
 H6 1 0.2152(10) -0.0961(25) -0.2936(27) 0.041(9)
 H7 1 0.2353(10) 0.0963(24) -0.4771(27) 0.034(9)
 H8 1 0.2927(12) -0.0686(28) -0.5533(33) 0.075(12)
 H10 1 0.3688(10) 0.0715(23) -0.5660(26) 0.041(8)
 H11 1 0.3716(10) 0.2619(24) -0.4084(27) 0.046(8)
 H13 1 0.3032(12) 0.2803(31) -0.2452(32) 0.082(12)
 H14A 1 0.1914(10) -0.1090(26) -0.5624(29) 0.041(9)
 H14B 1 0.2182(11) -0.2267(27) -0.4758(28) 0.044(9)
 H15 1 0.1326(13) -0.2673(31) -0.3645(32) 0.069(13)
 H16A 1 0.0508(18) -0.3438(47) -0.4758(48) 0.162(23)
 H16B 1 0.0944(20) -0.4782(50) -0.4403(56) 0.195(25)
 H17A 1 0.0365(12) -0.5397(26) -0.6350(12) 0.218(16)
 H17B 1 0.0987(4) -0.5172(31) -0.6814(23) 0.218(16)
 H17C 1 0.0521(15) -0.4155(7) -0.7225(13) 0.218(16)
 H18A 1 0.3939(19) -0.1615(48) -0.5429(46) 0.161(25)
 H18B 1 0.4058(14) -0.2793(35) -0.4393(40) 0.090(15)
 H18C 1 0.4441(14) -0.1632(37) -0.4469(35) 0.092(13)
 H19A 1 0.3924(16) -0.2405(43) -0.1939(41) 0.132(20)
 H19B 1 0.3709(26) -0.0671(57) -0.1163(64) 0.275(34)
 H19C 1 0.4314(16) -0.1223(41) -0.1867(42) 0.106(17)
 H20A 1 0.2116(14) 0.4685(36) -0.5953(37) 0.088(14)
 H20B 1 0.2201(11) 0.3118(32) -0.6473(33) 0.063(11)
 H20C 1 0.2538(17) 0.4359(39) -0.7255(45) 0.137(20)
 H21A 1 0.2911(16) 0.5831(38) -0.4563(42) 0.119(17)
 H21B 1 0.3265(12) 0.5348(32) -0.5781(35) 0.068(12)
 H21C 1 0.3395(16) 0.4901(39) -0.4210(40) 0.112(17)
 H1OW 1 0.1701(0) 0.3430(0) -0.3375(0) 0.162(16)
 H2OW 1 0.1086(0) 0.3169(0) -0.3118(0) 0.162(16)
_cod_database_code 2005589