# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'J21' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C0 C 7.11000 1.12500 0.31300 1.000 C1 C 7.88800 1.61800 -0.90800 1.000 C2 C 8.62200 0.44200 -1.55400 1.000 C3 C 9.38900 0.92800 -2.75700 1.000 C4 C 5.58300 -0.72700 0.73500 1.000 C5 C 4.10100 -2.58600 1.26500 1.000 O6 O 5.28700 2.36200 1.15100 1.000 O7 O 9.35300 2.09500 -3.06500 1.000 O8 O -4.51400 6.07800 1.37600 1.000 C9 C -4.23700 5.46900 0.36400 1.000 C10 C -3.27200 6.06200 -0.63100 1.000 N11 N -4.79100 4.26300 0.13000 1.000 C12 C -5.72800 3.68700 1.09700 1.000 C13 C -6.20600 2.32300 0.59400 1.000 O14 O -5.10200 1.41700 0.55200 1.000 C15 C -5.35600 0.15500 0.12500 1.000 C16 C -6.64100 -0.20800 -0.24700 1.000 C17 C -6.89900 -1.49400 -0.68200 1.000 Br18 Br -8.65500 -1.98100 -1.18700 1.000 C19 C -5.87800 -2.42900 -0.75000 1.000 C20 C -4.59500 -2.08400 -0.38400 1.000 C21 C -4.32000 -0.78600 0.05200 1.000 C22 C -2.94900 -0.41100 0.44500 1.000 O23 O -2.71300 0.72000 0.82500 1.000 N24 N -1.95700 -1.32200 0.38400 1.000 C25 C -0.59500 -0.94900 0.77400 1.000 C26 C 0.33000 -2.15700 0.61200 1.000 C27 C 1.75300 -1.76800 1.02000 1.000 C28 C 2.67800 -2.97600 0.85800 1.000 C29 C 4.98600 -3.80500 1.22300 1.000 O30 O 4.70600 -4.86500 1.99700 1.000 O31 O 5.94900 -3.82700 0.49300 1.000 N32 N 4.61500 -1.57600 0.33700 1.000 O33 O 6.03000 -0.79900 1.86400 1.000 N34 N 6.05700 0.20200 -0.11900 1.000 C35 C 6.48700 2.30100 1.02100 1.000 O36 O 7.26500 3.28100 1.50700 1.000 O37 O 10.11300 0.06300 -3.48500 1.000 H38 H 7.78800 0.61000 0.99300 1.000 H39 H 7.19600 2.05500 -1.62800 1.000 H40 H 8.61200 2.37200 -0.59700 1.000 H41 H 9.31400 0.00500 -0.83400 1.000 H42 H 7.89800 -0.31200 -1.86500 1.000 H43 H 4.09000 -2.17900 2.27600 1.000 H44 H -2.93200 7.03300 -0.27300 1.000 H45 H -2.41600 5.39700 -0.74800 1.000 H46 H -3.77200 6.18300 -1.59300 1.000 H47 H -5.22900 3.56500 2.05800 1.000 H48 H -6.96900 1.93500 1.26800 1.000 H49 H -6.62500 2.43100 -0.40600 1.000 H50 H -7.44200 0.51500 -0.19600 1.000 H51 H -6.08900 -3.43100 -1.09200 1.000 H52 H -3.80200 -2.81500 -0.44300 1.000 H53 H -0.24500 -0.13500 0.13900 1.000 H54 H -0.02000 -2.97100 1.24700 1.000 H55 H 0.32600 -2.48100 -0.42900 1.000 H56 H 2.10300 -0.95400 0.38500 1.000 H57 H 1.75700 -1.44400 2.06000 1.000 H58 H 2.67400 -3.29900 -0.18300 1.000 H59 H 2.32800 -3.78900 1.49200 1.000 H60 H 5.30300 -5.62400 1.93500 1.000 H61 H 4.26000 -1.51900 -0.56300 1.000 H62 H 5.70100 0.26000 -1.01900 1.000 H63 H 6.82000 4.01500 1.95200 1.000 H64 H 10.58800 0.42200 -4.24800 1.000 H65 H -4.56900 3.77600 -0.68000 1.000 H66 H -6.58400 4.35200 1.21300 1.000 H67 H -2.14500 -2.22400 0.08100 1.000 H68 H -0.59100 -0.62600 1.81500 1.000