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data_NELQEA01
_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                   10.9341(9)
_cell_length_b                   10.6963(8)
_cell_length_c                   11.1558(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.2820(10)
_cell_angle_gamma                90
_cell_volume                     1283.77
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.3628(3) -0.1050(3) -0.1510(3)
O1 O 0.4752(2) -0.0751(2) -0.0694(2)
C2 C 0.2603(3) -0.0417(3) -0.0972(3)
O2 O 0.3232(2) 0.0245(2) 0.0063(2)
C3 C 0.1692(3) -0.1285(3) -0.0494(3)
O3 O 0.1865(2) -0.2398(2) -0.0400(2)
C4 C 0.0560(3) -0.0647(3) -0.0124(3)
O4 O -0.0465(2) -0.1473(2) -0.0239(2)
C5 C 0.0076(3) 0.0441(3) -0.0953(3)
O5 O -0.0713(2) -0.0202(2) -0.1928(2)
C6 C 0.1055(3) 0.1171(3) -0.1436(3)
O6 O 0.1941(2) 0.0382(2) -0.1872(2)
C7 C 0.4719(3) 0.1510(3) -0.0784(4)
C8 C 0.5315(3) 0.0321(5) 0.1190(3)
C9 C 0.4529(3) 0.0357(3) -0.0061(3)
C10 C -0.1234(3) -0.1264(3) -0.1429(3)
C11 C -0.2535(3) -0.0986(5) -0.1221(4)
C12 C -0.1141(4) -0.2354(4) -0.2254(4)
H1 H 0.3499(3) -0.1966(3) -0.1559(3)
H2 H 0.3650(3) -0.0725(3) -0.2337(3)
H3 H 0.0777(3) -0.0347(3) 0.0737(3)
H4 H -0.0431(3) 0.1013(3) -0.0529(3)
H5 H 0.0650(3) 0.1715(3) -0.2108(3)
H6 H 0.1497(3) 0.1716(3) -0.0781(3)
H7 H 0.4559(3) 0.2257(3) -0.0326(4)
H8 H 0.4144(3) 0.1494(3) -0.1565(4)
H9 H 0.5576(3) 0.1531(3) -0.0929(4)
H10 H 0.5170(3) 0.1080(5) 0.1636(3)
H11 H 0.6194(3) 0.0274(5) 0.1119(3)
H12 H 0.5092(3) -0.0414(5) 0.1629(3)
H13 H -0.2874(3) -0.1725(5) -0.0879(4)
H14 H -0.3062(3) -0.0767(5) -0.1998(4)
H15 H -0.2511(3) -0.0285(5) -0.0652(4)
H16 H -0.1493(4) -0.3099(4) -0.1933(4)
H17 H -0.0266(4) -0.2507(4) -0.2298(4)
H18 H -0.1603(4) -0.2169(4) -0.3071(4)
C13 C 0.9224(3) 0.4687(4) 0.4854(4)
O7 O 1.0528(2) 0.4612(3) 0.5114(2)
C14 C 0.8784(3) 0.3627(3) 0.5602(3)
O8 O 0.9884(2) 0.3089(2) 0.6237(2)
C15 C 0.8023(3) 0.2580(3) 0.4872(3)
O9 O 0.7825(2) 0.2583(2) 0.3767(2)
C16 C 0.7527(3) 0.1587(3) 0.5621(3)
O10 O 0.6489(2) 0.0947(2) 0.4950(2)
C17 C 0.6996(3) 0.2172(3) 0.6657(3)
O11 O 0.5780(2) 0.2512(2) 0.6048(2)
C18 C 0.7692(3) 0.3293(3) 0.7244(3)
O12 O 0.8027(2) 0.4156(2) 0.6380(2)
C19 C 1.1043(4) 0.4817(4) 0.7314(3)
C20 C 1.2060(3) 0.3248(4) 0.6141(4)
C21 C 1.0901(3) 0.3970(3) 0.6219(3)
C22 C 0.5372(3) 0.1531(3) 0.5199(3)
C23 C 0.4638(3) 0.0559(3) 0.5751(3)
C24 C 0.4634(3) 0.2110(4) 0.4065(3)
H19 H 0.8910(3) 0.4565(4) 0.3973(4)
H20 H 0.8935(3) 0.5508(4) 0.5104(4)
H21 H 0.8199(3) 0.0980(3) 0.5949(3)
H22 H 0.6933(3) 0.1525(3) 0.7290(3)
H23 H 0.7169(3) 0.3729(3) 0.7751(3)
H24 H 0.8456(3) 0.3006(3) 0.7788(3)
H25 H 1.1303(4) 0.4323(4) 0.8055(3)
H26 H 1.0246(4) 0.5224(4) 0.7346(3)
H27 H 1.1672(4) 0.5454(4) 0.7251(3)
H28 H 1.2333(3) 0.2795(4) 0.6906(4)
H29 H 1.2715(3) 0.3827(4) 0.6002(4)
H30 H 1.1889(3) 0.2652(4) 0.5466(4)
H31 H 0.4370(3) -0.0101(3) 0.5152(3)
H32 H 0.3907(3) 0.0951(3) 0.5988(3)
H33 H 0.5161(3) 0.0195(3) 0.6472(3)
H34 H 0.4345(3) 0.1453(4) 0.3470(3)
H35 H 0.5161(3) 0.2699(4) 0.3716(3)
H36 H 0.3916(3) 0.2556(4) 0.4272(3)

#END
