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data_NELQEA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a                   10.9909(2)
_cell_length_b                   10.5488(2)
_cell_length_c                   11.3876(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.5260(10)
_cell_angle_gamma                90
_cell_volume                     1298.07
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.53643(13) 0.14082(16) 0.07043(16)
O2 O 0.68878(12) 0.24133(15) 0.00185(12)
O3 O 0.81890(15) -0.02697(17) 0.03906(18)
O4 O 1.04943(13) 0.06345(16) 0.02535(15)
O5 O 1.07792(13) 0.18286(15) 0.19386(13)
O6 O 0.81507(12) 0.24545(14) 0.19108(11)
C1 C 0.64491(18) 0.1066(2) 0.1489(2)
H1 H 0.6555 0.0153 0.1507
H2 H 0.6428 0.1362 0.2291
C2 C 0.74813(16) 0.17024(19) 0.09992(17)
C3 C 0.83733(18) 0.0845(2) 0.05124(18)
C4 C 0.94994(18) 0.1469(2) 0.01854(18)
H3 H 0.9289 0.1809 -0.0627
C5 C 1.00039(18) 0.2520(2) 0.10311(18)
H4 H 1.0502 0.3101 0.0641
C6 C 0.90493(19) 0.3249(2) 0.1535(2)
H5 H 0.9457 0.3746 0.2210
H6 H 0.8636 0.3833 0.0933
C7 C 0.56027(18) 0.2532(2) 0.0110(2)
C8 C 0.5409(3) 0.3686(3) 0.0824(3)
H7 H 0.4559 0.3729 0.0915
H8 H 0.5616 0.4431 0.0417
H9 H 0.5930 0.3636 0.1598
C9 C 0.4847(2) 0.2512(4) -0.1115(2)
H10 H 0.5044 0.1767 -0.1527
H11 H 0.5027 0.3253 -0.1543
H12 H 0.3985 0.2504 -0.1067
C10 C 1.1300(2) 0.0820(3) 0.1387(2)
C11 C 1.1310(4) -0.0329(4) 0.2138(4)
H13 H 1.1834 -0.0188 0.2898
H14 H 1.1620 -0.1035 0.1748
H15 H 1.0484 -0.0510 0.2253
C12 C 1.2548(2) 0.1170(5) 0.1141(4)
H16 H 1.2490 0.1951 0.0701
H17 H 1.2840 0.0511 0.0680
H18 H 1.3116 0.1271 0.1882

#END
