#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
#
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#
# If this CIF has been generated from an entry in the Cambridge 
# Structural Database, then it will include bibliographic, chemical, 
# crystal, experimental, refinement or atomic coordinate data resulting 
# from the CCDC's data processing and validation procedures.
#
#######################################################################

data_sucrose
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
_space_group_name_Hall           'P 21'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   10.8633(5)
_cell_length_b                   8.7050(4)
_cell_length_c                   7.7585(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.945(6)
_cell_angle_gamma                90
_cell_volume                     715.037
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.17143(9) 0.34630(15) 0.39165(13)
O2 O 0.22954(12) 0.43550(19) 0.74766(16)
O3 O 0.30801(13) 0.74770(19) 0.7028(2)
O4 O 0.34880(18) 0.8141(2) 0.3563(2)
O5 O 0.37719(10) 0.39878(16) 0.36864(15)
O6 O 0.58144(13) 0.5453(2) 0.2862(2)
O11 O 0.03017(12) 0.2355(2) 0.62119(16)
O21 O 0.21205(10) 0.09445(16) 0.31572(13)
O31 O -0.07367(11) 0.31776(17) 0.20452(16)
O41 O -0.02123(12) 0.09734(19) -0.08904(14)
O61 O 0.32644(13) 0.2380(2) 0.04035(17)
C1 C 0.29961(8) 0.35792 0.48487(12)
C2 C 0.31253(9) 0.47474(15) 0.63600(12)
C3 C 0.28545(9) 0.63673(15) 0.56447(13)
C4 C 0.37404(10) 0.67095(15) 0.44198(14)
C5 C 0.35925(9) 0.55107(16) 0.29529(13)
C6 C 0.45754(11) 0.57083(17) 0.18455(14)
C11 C 0.10301(10) 0.13110(15) 0.54380(12)
C21 C 0.12446(8) 0.19262(14) 0.36895(10)
C31 C 0.00718(8) 0.19075(15) 0.21485(11)
C41 C 0.06478(9) 0.16653(15) 0.05476(11)
C51 C 0.17635(9) 0.06133(15) 0.12864(12)
C61 C 0.28927(10) 0.08194(17) 0.04668(14)
H1 H 0.3347(2) 0.2451(3) 0.5388(3)
H2 H 0.4116(2) 0.4693(3) 0.7117(3)
H3 H 0.1871(2) 0.6448(3) 0.4897(3)
H4 H 0.4717(2) 0.6681(3) 0.5218(3)
H5 H 0.2638(2) 0.5613(3) 0.2093(3)
H6 H 0.4531(3) 0.6873(4) 0.1344(4)
H11 H 0.0520(3) 0.0224(3) 0.5216(4)
H12 H 0.1947(2) 0.1091(4) 0.6330(3)
H23 H 0.2719(3) 0.3723(4) 0.8466(3)
H31 H -0.0495(2) 0.0884(3) 0.2290(3)
H33 H 0.2318(3) 0.7660(4) 0.7425(4)
H41 H 0.0984(2) 0.2772(3) 0.0155(3)
H43 H 0.3407(6) 0.8913(4) 0.4325(6)
H51 H 0.1465(3) -0.0599(3) 0.1132(3)
H61 H 0.4372(3) 0.4926(5) 0.0719(4)
H62 H 0.2651(3) 0.0399(4) -0.0887(4)
H63 H 0.6015(3) 0.4383(4) 0.2866(5)
H101 H 0.0845(3) 0.3247(3) 0.6542(3)
H301 H -0.0310(2) 0.4089(3) 0.1761(3)
H401 H -0.0167(3) 0.1538(3) -0.1961(3)
H601 H 0.3477(3) 0.2780(4) 0.1603(3)
H611 H 0.3672(3) 0.0119(4) 0.1195(5)

#END