# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JS4' 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 3.33100 0.95500 0.89000 1.000 O1 O 3.70300 0.51900 -0.41900 1.000 C2 C 3.09400 2.46700 0.87600 1.000 N3 N 1.99800 2.78300 -0.05000 1.000 C4 C 4.37400 3.17000 0.41400 1.000 O5 O 4.21900 4.58500 0.53700 1.000 C6 C 5.53600 2.70100 1.29800 1.000 O7 O 6.76500 3.22900 0.79400 1.000 C8 C 5.59000 1.17200 1.28100 1.000 O9 O 4.37600 0.64000 1.80900 1.000 C10 C 6.76700 0.69600 2.13400 1.000 O11 O 6.88400 -0.72400 2.03500 1.000 C12 C 3.09400 -3.41200 -1.86500 1.000 N13 N 2.97200 -4.87600 -1.87600 1.000 C14 C 4.49700 -3.02100 -1.39500 1.000 C15 C 4.62400 -1.49600 -1.38300 1.000 N16 N 5.97100 -1.12000 -0.93200 1.000 C17 C 3.58400 -0.90500 -0.43000 1.000 C18 C 2.18100 -1.29600 -0.90000 1.000 O19 O 1.20900 -0.74300 -0.01000 1.000 C20 C 2.05400 -2.82000 -0.91100 1.000 O21 O 0.74400 -3.18600 -1.35000 1.000 C22 C 0.03200 -0.50100 -0.78200 1.000 C23 C -1.11900 -0.01700 0.12800 1.000 O24 O -1.99000 -1.10200 0.45300 1.000 C25 C -1.86000 1.03500 -0.72600 1.000 C26 C -1.06800 1.06100 -2.05600 1.000 O27 O 0.25100 0.58500 -1.70900 1.000 C28 C -0.99300 2.48700 -2.60400 1.000 O29 O -3.21200 0.63500 -0.95600 1.000 O30 O -0.27300 2.48500 -3.83900 1.000 C31 C -1.53000 -1.64400 1.69300 1.000 C32 C -2.42500 -2.81700 2.10000 1.000 N33 N -2.28200 -3.90500 1.12300 1.000 C34 C -3.16200 -4.99200 1.57000 1.000 C35 C -3.06100 -6.16500 0.59200 1.000 C36 C -3.97800 -7.29800 1.05800 1.000 N37 N -3.88100 -8.42300 0.11900 1.000 C38 C -4.02000 1.34900 -0.01800 1.000 C39 C -5.42800 0.75000 0.00000 1.000 N40 N -6.04100 0.88600 -1.32800 1.000 C41 C -6.27600 1.49900 1.03500 1.000 O42 O -5.76600 1.25500 2.34700 1.000 C43 C -6.20900 3.00000 0.72800 1.000 O44 O -6.84800 3.26300 -0.52300 1.000 C45 C -4.74200 3.42900 0.65400 1.000 O46 O -4.08500 2.72200 -0.39600 1.000 C47 C -4.66700 4.93200 0.38100 1.000 N48 N -3.25900 5.34800 0.31600 1.000 H49 H 2.41600 0.44700 1.19500 1.000 H50 H 2.83400 2.80500 1.87900 1.000 H51 H 1.18100 2.30100 0.29300 1.000 H52 H 1.81400 3.77100 0.04600 1.000 H53 H 4.57800 2.91300 -0.62500 1.000 H54 H 5.05100 4.98400 0.24800 1.000 H55 H 5.38100 3.05000 2.31900 1.000 H56 H 7.46700 2.90400 1.37400 1.000 H57 H 5.72200 0.82500 0.25600 1.000 H58 H 7.68600 1.16200 1.77700 1.000 H59 H 6.59800 0.97500 3.17400 1.000 H60 H 7.63600 -0.98200 2.58600 1.000 H61 H 2.92700 -3.02600 -2.87000 1.000 H62 H 3.67400 -5.22000 -2.51400 1.000 H63 H 3.23500 -5.19600 -0.95600 1.000 H64 H 4.66400 -3.40700 -0.38900 1.000 H65 H 5.23800 -3.44200 -2.07400 1.000 H66 H 4.45700 -1.11000 -2.38900 1.000 H67 H 6.62300 -1.62700 -1.51200 1.000 H68 H 6.08700 -0.14200 -1.15000 1.000 H69 H 3.75100 -1.29100 0.57600 1.000 H70 H 2.01400 -0.91000 -1.90500 1.000 H71 H 2.22100 -3.20700 0.09400 1.000 H72 H 0.70600 -4.15200 -1.34300 1.000 H73 H -0.26200 -1.40400 -1.31800 1.000 H74 H -0.72200 0.43700 1.03600 1.000 H75 H -1.82900 2.01300 -0.24400 1.000 H76 H -1.53100 0.39800 -2.78700 1.000 H77 H -2.00100 2.86500 -2.77200 1.000 H78 H -0.48000 3.12600 -1.88600 1.000 H79 H -0.24800 3.40000 -4.15000 1.000 H80 H -1.56900 -0.87400 2.46300 1.000 H81 H -0.50400 -1.99300 1.57900 1.000 H82 H -3.46400 -2.48800 2.12800 1.000 H83 H -2.13000 -3.17300 3.08700 1.000 H84 H -1.33500 -4.24500 1.20500 1.000 H85 H -4.19100 -4.63600 1.60500 1.000 H86 H -2.85800 -5.32100 2.56400 1.000 H87 H -2.03200 -6.52100 0.55800 1.000 H88 H -3.36500 -5.83600 -0.40100 1.000 H89 H -5.00700 -6.94100 1.09300 1.000 H90 H -3.67300 -7.62600 2.05200 1.000 H91 H -2.94200 -8.78500 0.19700 1.000 H92 H -4.49900 -9.14300 0.46500 1.000 H93 H -3.57900 1.26700 0.97600 1.000 H94 H -5.37200 -0.30400 0.27000 1.000 H95 H -5.45200 0.38000 -1.97200 1.000 H96 H -6.92100 0.39400 -1.29300 1.000 H97 H -7.31000 1.15900 0.97500 1.000 H98 H -6.32100 1.75500 2.96100 1.000 H99 H -6.71300 3.55600 1.51900 1.000 H100 H -7.76800 2.97800 -0.43200 1.000 H101 H -4.25200 3.20800 1.60200 1.000 H102 H -5.15500 5.15400 -0.56800 1.000 H103 H -5.16900 5.47300 1.18300 1.000 H104 H -3.25800 6.34100 0.13500 1.000 H105 H -2.87700 5.22200 1.24100 1.000