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#                                CCDC 
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data_monomer
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 -x,1/2+y,1/2-z
4 1/2+x,1/2-y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 x,1/2-y,1/2+z
8 1/2-x,1/2+y,z
_cell_length_a                   10.790(2)
_cell_length_b                   8.7000(17)
_cell_length_c                   31.340(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2941.98

loop_
    _atom_type_symbol
    _atom_type_description
    'C' 'C' 
    'H' 'H' 
    'O' 'O' 



loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.23969 -0.013221 0.54289
C8 C 0.37573 -0.187413 0.580511
H8 H 0.326892 -0.281329 0.584433
C10 C 0.383552 -0.168255 0.503232
C9 C 0.322492 -0.106742 0.542065
C14 C 0.370164 -0.194979 0.422338
C19 C 0.45924 -0.307621 0.414947
H19 H 0.503189 -0.349081 0.437732
C13 C 0.336539 -0.139309 0.464633
H13 H 0.270167 -0.071114 0.46478
C11 C 0.488623 -0.268178 0.517553
H11A H 0.564273 -0.241497 0.502562
H11B H 0.470116 -0.375643 0.512319
C4 C 0.39259 -0.195897 0.660746
C15 C 0.307693 -0.136168 0.38735
H15 H 0.247569 -0.061033 0.391479
C7 C 0.366566 -0.09861 0.621857
H7A H 0.424984 -0.013909 0.621099
H7B H 0.283969 -0.055466 0.624272
C12 C 0.502044 -0.237767 0.565123
H12A H 0.528138 -0.330289 0.579873
H12B H 0.562914 -0.157795 0.570212
C18 C 0.482655 -0.358048 0.374025
H18 H 0.542042 -0.433723 0.369419
C16 C 0.332647 -0.186496 0.34659
H16 H 0.290306 -0.144457 0.323528
C3 C 0.303329 -0.290846 0.67777
H3 H 0.224817 -0.293576 0.66555
C5 C 0.506843 -0.194476 0.679889
H5 H 0.568705 -0.131931 0.668686
C17 C 0.419092 -0.297531 0.340058
H17 H 0.435164 -0.332495 0.312568
C6 C 0.532529 -0.282482 0.715031
H6 H 0.610208 -0.27757 0.727817
C2 C 0.328687 -0.38191 0.71267
H2 H 0.267783 -0.446404 0.723641
C1 C 0.443396 -0.377446 0.73117
H1 H 0.460653 -0.438975 0.754698

#END
