# CIF file generated by openbabel 2.4.1, see http://openbabel.sf.net data_I _chemical_name_common 'JS5' 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 3.60100 -1.02300 -0.98200 1.000 O1 O 3.65000 -1.10000 0.44400 1.000 C2 C 3.46800 -2.43300 -1.56300 1.000 N3 N 2.22100 -3.04500 -1.08500 1.000 C4 C 4.66100 -3.27800 -1.10700 1.000 O5 O 4.63100 -4.54800 -1.76000 1.000 C6 C 5.95300 -2.54000 -1.47800 1.000 O7 O 7.07600 -3.23600 -0.93200 1.000 C8 C 5.90000 -1.12300 -0.90300 1.000 O9 O 4.79700 -0.41400 -1.46500 1.000 C10 C 7.20000 -0.39000 -1.24000 1.000 O11 O 7.20800 0.88600 -0.59700 1.000 C12 C 2.50100 2.05400 3.02200 1.000 N13 N 2.29100 3.41700 3.52800 1.000 C14 C 3.99400 1.82600 2.77500 1.000 C15 C 4.21300 0.40600 2.24800 1.000 N16 N 5.64600 0.18700 2.01200 1.000 C17 C 3.44600 0.22600 0.93700 1.000 C18 C 1.95300 0.45400 1.18300 1.000 O19 O 1.23700 0.28500 -0.04200 1.000 C20 C 1.73400 1.87300 1.71000 1.000 O21 O 0.34000 2.08600 1.94100 1.000 C22 C -0.06500 -0.19300 0.30300 1.000 O23 O 0.01300 -1.51800 0.87200 1.000 C24 C -0.93200 -0.39500 -0.97000 1.000 O25 O -1.58300 0.82200 -1.34200 1.000 C26 C -1.95900 -1.45100 -0.49300 1.000 O27 O -3.18100 -0.82000 -0.10500 1.000 C28 C -1.28500 -2.11600 0.72200 1.000 C29 C -1.14400 -3.62000 0.48100 1.000 O30 O -0.65000 -4.24800 1.66500 1.000 C31 C -0.71500 1.49100 -2.25800 1.000 C32 C -1.35700 2.80900 -2.69800 1.000 N33 N -1.47000 3.70800 -1.54200 1.000 C34 C -2.09000 4.94700 -2.03000 1.000 C35 C -2.23900 5.93400 -0.87100 1.000 C36 C -0.85400 6.34800 -0.37100 1.000 N37 N -0.99000 7.27200 0.76000 1.000 C38 C -1.61100 8.49900 0.25100 1.000 C39 C -3.03800 8.20300 -0.21400 1.000 C40 C -2.99500 7.17700 -1.35100 1.000 C41 C -4.23100 -1.74800 -0.38500 1.000 C42 C -5.57400 -1.01400 -0.36700 1.000 N43 N -5.80400 -0.44300 0.96700 1.000 C44 C -6.69200 -2.00900 -0.70000 1.000 O45 O -6.54800 -2.45700 -2.04900 1.000 C46 C -6.58600 -3.20200 0.25700 1.000 O47 O -6.87100 -2.77200 1.59000 1.000 C48 C -5.16700 -3.77100 0.19000 1.000 O49 O -4.23000 -2.77800 0.60200 1.000 C50 C -5.06200 -4.98400 1.11600 1.000 N51 N -3.71200 -5.55700 1.02000 1.000 H52 H 2.74200 -0.42400 -1.28300 1.000 H53 H 3.45400 -2.37800 -2.65200 1.000 H54 H 1.46700 -2.45700 -1.40800 1.000 H55 H 2.12800 -3.92700 -1.56700 1.000 H56 H 4.61800 -3.42000 -0.02800 1.000 H57 H 5.40500 -5.03900 -1.45300 1.000 H58 H 6.04600 -2.49000 -2.56300 1.000 H59 H 7.86400 -2.73400 -1.18300 1.000 H60 H 5.78400 -1.17500 0.17900 1.000 H61 H 8.04900 -0.97800 -0.89100 1.000 H62 H 7.27100 -0.25300 -2.31900 1.000 H63 H 8.04200 1.31400 -0.83500 1.000 H64 H 2.14000 1.33400 3.75600 1.000 H65 H 2.81200 3.49000 4.38900 1.000 H66 H 2.73100 4.04200 2.86900 1.000 H67 H 4.35500 2.54600 2.04100 1.000 H68 H 4.54000 1.95500 3.71000 1.000 H69 H 3.85200 -0.31400 2.98300 1.000 H70 H 6.12200 0.43500 2.86600 1.000 H71 H 5.77100 -0.80600 1.88700 1.000 H72 H 3.80700 0.94600 0.20200 1.000 H73 H 1.59200 -0.26600 1.91700 1.000 H74 H 2.09600 2.59300 0.97600 1.000 H75 H 0.24600 2.99000 2.27100 1.000 H76 H -0.55300 0.49400 0.99600 1.000 H77 H -0.33000 -0.77900 -1.79300 1.000 H78 H -2.14200 -2.18500 -1.27700 1.000 H79 H -1.88000 -1.93900 1.61900 1.000 H80 H -2.11700 -4.04000 0.22500 1.000 H81 H -0.44700 -3.79200 -0.34000 1.000 H82 H -0.57600 -5.19300 1.47000 1.000 H83 H 0.23800 1.69600 -1.77200 1.000 H84 H -0.55000 0.85900 -3.13000 1.000 H85 H -0.73800 3.27700 -3.46300 1.000 H86 H -2.34900 2.61200 -3.10400 1.000 H87 H -2.13100 3.28400 -0.90800 1.000 H88 H -1.46200 5.38800 -2.80400 1.000 H89 H -3.07300 4.72300 -2.44500 1.000 H90 H -2.79300 5.46200 -0.05900 1.000 H91 H -0.30300 5.46400 -0.05200 1.000 H92 H -0.31100 6.84100 -1.17800 1.000 H93 H -0.05400 7.51800 1.04800 1.000 H94 H -1.02800 8.87900 -0.58800 1.000 H95 H -1.63600 9.24800 1.04200 1.000 H96 H -3.50400 9.12200 -0.56900 1.000 H97 H -3.61500 7.80000 0.61800 1.000 H98 H -2.48100 7.60800 -2.21100 1.000 H99 H -4.01100 6.90100 -1.63200 1.000 H100 H -4.07300 -2.18800 -1.36900 1.000 H101 H -5.56400 -0.21500 -1.10800 1.000 H102 H -5.04400 0.19600 1.14400 1.000 H103 H -6.64300 0.11400 0.90400 1.000 H104 H -7.66100 -1.52600 -0.57700 1.000 H105 H -7.26900 -3.07900 -2.21600 1.000 H106 H -7.30000 -3.97100 -0.03800 1.000 H107 H -7.77000 -2.41700 1.58300 1.000 H108 H -4.94700 -4.07500 -0.83300 1.000 H109 H -5.79600 -5.73300 0.81900 1.000 H110 H -5.25300 -4.67500 2.14300 1.000 H111 H -3.08200 -4.88500 1.43300 1.000 H112 H -3.70000 -6.37100 1.61700 1.000