#VESTA_FORMAT_VERSION 3.3.0 MOLECULE TITLE Energy = -1860.606396262 GROUP 1 1 P 1 SYMOP 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 1 -1.0 -1.0 -1.0 0 0 0 0 0 0 0 0 0 TRANM 0 0.000000 0.000000 0.000000 1 0 0 0 1 0 0 0 1 LTRANSL -1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 LORIENT -1 0 0 0 0 1.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 1.000000 LMATRIX 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 CELLP 1.000000 1.000000 1.000000 90.000000 90.000000 90.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 STRUC 1 Fe Fe1 1.0000 -0.000000 0.000000 0.000000 1 - 0.000000 0.000000 0.000000 0.00 2 C C1 1.0000 0.000000 0.000000 1.800354 1 - 0.000000 0.000000 0.000000 0.00 3 C C2 1.0000 0.000000 0.000000 -1.800354 1 - 0.000000 0.000000 0.000000 0.00 4 C C3 1.0000 1.363914 1.363914 0.000000 1 - 0.000000 0.000000 0.000000 0.00 5 C C4 1.0000 1.363914 -1.363914 0.000000 1 - 0.000000 0.000000 0.000000 0.00 6 C C5 1.0000 -1.363914 1.363914 0.000000 1 - 0.000000 0.000000 0.000000 0.00 7 C C6 1.0000 -1.363914 -1.363914 0.000000 1 - 0.000000 0.000000 0.000000 0.00 8 N N1 1.0000 2.189559 2.189559 0.000000 1 - 0.000000 0.000000 0.000000 0.00 9 N N2 1.0000 2.189559 -2.189559 0.000000 1 - 0.000000 0.000000 0.000000 0.00 10 N N3 1.0000 -2.189559 2.189559 0.000000 1 - 0.000000 0.000000 0.000000 0.00 11 N N4 1.0000 -2.189559 -2.189559 0.000000 1 - 0.000000 0.000000 0.000000 0.00 12 O O1 1.0000 0.000000 0.000000 2.940401 1 - 0.000000 0.000000 0.000000 0.00 13 O O2 1.0000 0.000000 0.000000 -2.940401 1 - 0.000000 0.000000 0.000000 0.00 0 0 0 0 0 0 0 THERI 0 1 Fe1 1.000000 2 C1 1.000000 3 C2 1.000000 4 C3 1.000000 5 C4 1.000000 6 C5 1.000000 7 C6 1.000000 8 N1 1.000000 9 N2 1.000000 10 N3 1.000000 11 N4 1.000000 12 O1 1.000000 13 O2 1.000000 0 0 0 SHAPE 0 0 0 0 0.000000 0 192 192 192 192 BOUND 0 1 0 1 0 1 0 0 0 0 0 SBOND 1 C O 0.00000 1.97249 0 2 1 0 1 0.250 2.000 127 127 127 2 C N 0.00000 1.79202 0 2 1 0 1 0.250 2.000 127 127 127 3 Fe C 0.00000 2.25191 0 1 1 0 1 0.250 2.000 127 127 127 0 0 0 0 SITET 1 Fe1 1.2600 181 113 0 181 113 0 204 0 2 C1 0.7700 128 73 41 128 73 41 204 0 3 C2 0.7700 128 73 41 128 73 41 204 0 4 C3 0.7700 128 73 41 128 73 41 204 0 5 C4 0.7700 128 73 41 128 73 41 204 0 6 C5 0.7700 128 73 41 128 73 41 204 0 7 C6 0.7700 128 73 41 128 73 41 204 0 8 N1 0.7400 176 185 230 176 185 230 204 0 9 N2 0.7400 176 185 230 176 185 230 204 0 10 N3 0.7400 176 185 230 176 185 230 204 0 11 N4 0.7400 176 185 230 176 185 230 204 0 12 O1 0.7400 254 3 0 254 3 0 204 0 13 O2 0.7400 254 3 0 254 3 0 204 0 0 0 0 0 0 0 VECTR 0 0 0 0 0 VECTT 0 0 0 0 0 SPLAN 0 0 0 0 LBLAT -1 LBLSP -1 DLATM -1 DLBND -1 DLPLY -1 PLN2D 0 0 0 0 ATOMT 1 Fe 1.2600 181 113 0 181 113 0 204 2 C 0.7700 128 73 41 128 73 41 204 3 N 0.7400 176 185 230 176 185 230 204 4 O 0.7400 254 3 0 254 3 0 204 0 0 0 0 0 0 SCENE 0.997753 -0.049648 -0.044986 0.000000 0.057948 0.302487 0.951390 0.000000 -0.033627 -0.951860 0.304684 0.000000 0.000000 0.000000 0.000000 1.000000 0.000 0.000 0.000 1.000 HBOND 0 2 STYLE DISPF 37753794 MODEL 0 1 0 SURFS 0 1 1 SECTS 96 1 FORMS 0 1 ATOMS 0 0 1 BONDS 1 POLYS 1 VECTS 1.000000 FORMP 1 1.0 0 0 0 ATOMP 24 24 0 50 2.0 0 BONDP 1 16 0.250 2.000 127 127 127 POLYP 204 1 1.000 180 180 180 ISURF 0 0 0 0 TEX3P 1 0.00000E+000 1.00000E+000 SECTP 1 0.00000E+000 1.00000E+000 0.00000E+000 HKLPP 192 1 1.000 255 0 255 UCOLP 0 1 1.000 0 0 0 COMPS 1 LABEL 1 12 1.000 0 PROJT 0 0.962 BKGRC 255 255 255 DPTHQ 1 -0.5000 3.5000 LIGHT0 1 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 26 26 26 255 179 179 179 255 255 255 255 255 LIGHT1 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 LIGHT2 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 LIGHT3 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 20.000000 0.000000 0.000000 0.000000 -1.000000 0 0 0 0 0 0 0 0 0 0 0 0 ATOMM 204 204 204 255 25.600 BONDM 255 255 255 255 128.000 POLYM 255 255 255 255 128.000 SURFM 0 0 0 255 128.000 FORMM 255 255 255 255 128.000 HKLPM 255 255 255 255 128.000