
#######################################################################
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#                                CCDC 
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data_global
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
3 1/2+x,1/2-y,1/2+z
4 1/2-x,1/2+y,1/2-z
_cell_length_a                   14.1764(6)
_cell_length_b                   6.3617(3)
_cell_length_c                   15.7728(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.112(2)
_cell_angle_gamma                90
_cell_volume                     1379.56
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.25847(8) 1.34924(17) 0.30854(7)
O2 O 0.41621(8) 1.3121(2) 0.37420(8)
O3 O 0.32665(7) 0.25772(16) 0.60968(6)
C1 C 0.33439(11) 1.2477(2) 0.36211(9)
C2 C 0.29624(9) 1.0614(2) 0.39826(8)
C3 C 0.34488(9) 0.9113(2) 0.45348(8)
C4 C 0.29115(9) 0.7462(2) 0.47880(8)
C5 C 0.33902(9) 0.5844(2) 0.53474(8)
C6 C 0.28720(9) 0.4236(2) 0.55879(8)
C7 C 0.18400(10) 0.4212(2) 0.52982(8)
C8 C 0.13644(9) 0.5754(2) 0.47620(8)
C9 C 0.18756(9) 0.7429(2) 0.44729(8)
C10 C 0.13858(9) 0.9032(2) 0.38919(8)
C11 C 0.19516(9) 1.0579(2) 0.36572(8)
C12 C 0.16761(10) 1.2386(2) 0.30381(9)
C13 C 0.03119(9) 0.9033(2) 0.35375(8)
C14 C -0.01315(10) 0.7569(2) 0.29104(9)
C15 C -0.11265(10) 0.7625(2) 0.25539(9)
C16 C -0.16943(9) 0.9143(2) 0.28190(9)
C17 C -0.12616(10) 1.0599(2) 0.34476(9)
C18 C -0.02646(10) 1.0556(2) 0.38024(9)
C22 C 0.43037(11) 0.2527(3) 0.63676(11)
H31 H 0.4194(11) 0.914(3) 0.4772(10)
H51 H 0.4101(12) 0.597(3) 0.5565(10)
H71 H 0.1509(11) 0.307(3) 0.5510(10)
H81 H 0.0643(11) 0.571(3) 0.4569(10)
H121 H 0.1252(12) 1.337(3) 0.3232(11)
H122 H 0.1449(12) 1.188(3) 0.2448(11)
H141 H 0.0285(11) 0.656(3) 0.2724(10)
H151 H -0.1455(12) 0.660(3) 0.2079(11)
H161 H -0.2410(12) 0.916(3) 0.2573(11)
H171 H -0.1634(12) 1.163(3) 0.3654(11)
H181 H -0.0003(12) 1.163(3) 0.4239(11)
H221 H 0.4495(13) 0.125(3) 0.6668(13)
H222 H 0.4565(14) 0.373(3) 0.6759(13)
H223 H 0.4602(13) 0.254(3) 0.5864(13)

#END
