# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2016


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#
#                 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.
#
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data_1046
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   7.8642(8)
_cell_length_b                   4.0675(3)
_cell_length_c                   14.5155(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.896(8)
_cell_angle_gamma                90
_cell_volume                     460.958
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O2 O 0.7675(3) 0.0844(7) 0.79698(17)
O1 O 0.4357(3) -0.0174(7) 0.82722(17)
H1 H 0.3947 -0.1391 0.7853
O3 O 0.8612(3) -0.2676(7) 0.91054(17)
C3 C 0.7396(5) -0.1041(9) 0.8576(2)
C1 C 0.5569(4) -0.1012(9) 0.9853(2)
H1A H 0.6378 -0.1962 1.0293
C2 C 0.5629(4) -0.1866(9) 0.8847(2)
H2 H 0.5433 -0.4233 0.8766
C4 C 1.0347(5) -0.2163(11) 0.8883(3)
H4A H 1.0446 -0.3021 0.8276
H4B H 1.1141 -0.3277 0.9332
H4C H 1.0599 0.0147 0.8895
O2 O 0.2325(3) -0.0844(7) 1.20302(17)
O1 O 0.5643(3) 0.0174(7) 1.17278(17)
H1 H 0.6053 0.1391 1.2147
O3 O 0.1388(3) 0.2676(7) 1.08946(17)
C3 C 0.2604(5) 0.1041(9) 1.1424(2)
C1 C 0.4431(4) 0.1012(9) 1.0147(2)
H1A H 0.3622 0.1962 0.9707
C2 C 0.4371(4) 0.1866(9) 1.1153(2)
H2 H 0.4567 0.4233 1.1234
C4 C -0.0347(5) 0.2163(11) 1.1117(3)
H4A H -0.0446 0.3021 1.1724
H4B H -0.1141 0.3277 1.0668
H4C H -0.0599 -0.0147 1.1105

#END
