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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 0.46357(13) -0.35918(16) 0.92957(16)
O2 O 0.31122(12) -0.25867(15) 0.99815(12)
O3 O 0.18110(15) -0.52697(17) 0.96094(18)
O4 O -0.04943(13) -0.43655(16) 0.97465(15)
O5 O -0.07792(13) -0.31714(15) 0.80614(13)
O6 O 0.18493(12) -0.25455(14) 0.80892(11)
C1 C 0.35509(18) -0.3934(2) 0.8511(2)
H1 H 0.3445 -0.4847 0.8493
H2 H 0.3572 -0.3638 0.7709
C2 C 0.25187(16) -0.32976(19) 0.90008(17)
C3 C 0.16267(18) -0.4155(2) 0.94876(18)
C4 C 0.05006(18) -0.3531(2) 0.98146(18)
H3 H 0.0711 -0.3191 1.0627
C5 C -0.00039(18) -0.2480(2) 0.89689(18)
H4 H -0.0502 -0.1899 0.9359
C6 C 0.09507(19) -0.1751(2) 0.8465(2)
H5 H 0.0543 -0.1254 0.7790
H6 H 0.1364 -0.1167 0.9067
C7 C 0.43973(18) -0.2468(2) 0.9890(2)
C8 C 0.4591(3) -0.1314(3) 0.9176(3)
H7 H 0.5441 -0.1271 0.9085
H8 H 0.4384 -0.0569 0.9583
H9 H 0.4070 -0.1364 0.8402
C9 C 0.5153(2) -0.2488(4) 1.1115(2)
H10 H 0.4956 -0.3233 1.1527
H11 H 0.4973 -0.1747 1.1543
H12 H 0.6015 -0.2496 1.1067
C10 C -0.1300(2) -0.4180(3) 0.8613(2)
C11 C -0.1310(4) -0.5329(4) 0.7862(4)
H13 H -0.1834 -0.5188 0.7102
H14 H -0.1620 -0.6035 0.8252
H15 H -0.0484 -0.5510 0.7747
C12 C -0.2548(2) -0.3830(5) 0.8859(4)
H16 H -0.2490 -0.3049 0.9299
H17 H -0.2840 -0.4489 0.9320
H18 H -0.3116 -0.3729 0.8118
O7 O 1.03904(19) 0.2009(3) 0.5286(2)
O8 O 0.98429(12) 0.02978(15) 0.62390(13)
O9 O 0.77800(17) -0.0363(2) 0.38418(14)
O10 O 0.65393(14) -0.19692(16) 0.51145(16)
O11 O 0.58048(12) -0.03305(16) 0.60652(13)
O12 O 0.79973(15) 0.13743(16) 0.62463(17)
C13 C 0.9217(3) 0.1760(3) 0.4760(3)
H19 H 0.9186 0.1431 0.3960
H20 H 0.8714 0.2520 0.4714
C14 C 0.8765(2) 0.0775(2) 0.5551(2)
C15 C 0.80168(18) -0.0306(2) 0.49145(19)
C16 C 0.75480(18) -0.1258(2) 0.57086(19)
H21 H 0.8221 -0.1826 0.6064
C17 C 0.70194(19) -0.0604(2) 0.66769(19)
H22 H 0.6986 -0.1195 0.7334
C18 C 0.7682(2) 0.0589(3) 0.7151(2)
H23 H 0.7158 0.1064 0.7594
H24 H 0.8431 0.0363 0.7703
C19 C 1.08397(19) 0.1177(2) 0.6197(2)
C20 C 1.1137(4) 0.1885(3) 0.7333(3)
H25 H 1.1788 0.2481 0.7290
H26 H 1.1402 0.1303 0.7977
H27 H 1.0415 0.2331 0.7471
C21 C 1.1907(3) 0.0434(4) 0.5934(5)
H28 H 1.1666 -0.0011 0.5193
H29 H 1.2167 -0.0164 0.6565
H30 H 1.2579 0.0998 0.5874
C22 C 0.54155(19) -0.1368(2) 0.5300(2)
C23 C 0.4696(3) -0.0876(3) 0.4157(2)
H31 H 0.4008 -0.0386 0.4317
H32 H 0.4395 -0.1575 0.3645
H33 H 0.5219 -0.0352 0.3772
C24 C 0.4701(3) -0.2314(3) 0.5881(3)
H34 H 0.5196 -0.2593 0.6619
H35 H 0.4494 -0.3027 0.5360
H36 H 0.3956 -0.1928 0.6037

#END
