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#                                CCDC 
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# crystal, experimental, refinement or atomic coordinate data resulting from 
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data_00000001
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'A 2/n'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2-x,y,1/2-z
4 1/2-x,1/2+y,-z
5 -x,-y,-z
6 -x,1/2-y,1/2-z
7 1/2+x,-y,1/2+z
8 1/2+x,1/2-y,z
_cell_length_a                   24.184
_cell_length_b                   4.732
_cell_length_c                   21.983
_cell_angle_alpha                90
_cell_angle_beta                 114.62
_cell_angle_gamma                90
_cell_volume                     2287
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C6 C 0.416916 -0.00253614 -0.406767
C7 C 0.438056 -0.155973 -0.44845
C8 C 0.398823 -0.307718 -0.504443
C3 C 0.336955 -0.305605 -0.518004
C4 C 0.315453 -0.153225 -0.476621
C5 C 0.354356 -0.00253614 -0.421829
N1 N 0.461799 0.132302 -0.353325
C9 C 0.515229 0.0853834 -0.352875
S1 S 0.516205 -0.121101 -0.417776
S2 S 0.584971 0.202469 -0.288275
O3 O 0.577786 0.498352 -0.277766
O2 O 0.630774 0.109688 -0.309491
N2 N 0.593425 0.0441711 -0.220422
O1 O 0.293412 -0.444247 -0.569544
C2 C 0.311324 -0.619452 -0.612327
C1 C 0.254874 -0.763589 -0.661916
H17 H 0.41575 -0.422267 -0.536068
H18 H 0.267017 -0.159354 -0.488781
H19 H 0.337169 0.112858 -0.390454
H20 H 0.567947 0.132302 -0.196853
H21 H 0.594438 -0.172246 -0.223424
H22 H 0.344997 -0.775213 -0.580953
H23 H 0.332537 -0.485248 -0.637547
H24 H 0.221994 -0.609519 -0.694691
H25 H 0.232805 -0.889762 -0.636446
H26 H 0.267717 -0.906247 -0.69319

#END