63
Complex 1(2+)
 Fe                    4.99743   0.15973  -0.18956 
 C                    -1.3528   -0.81437  -0.21972 
 H                    -1.44848   0.1033   -0.78815 
 C                    -0.06337  -1.37296  -0.0406 
 C                    -0.02688  -2.59505   0.68026 
 H                     0.90591  -3.09585   0.90591 
 C                    -1.18251  -3.18946   1.08506 
 H                    -1.18743  -4.14046   1.60422 
 N                    -2.40072  -2.63741   0.85978 
 C                    -3.62678  -3.37228   1.1991 
 H                    -4.07963  -2.92043   2.08774 
 H                    -3.34739  -4.39687   1.44206 
 C                    -4.56925  -3.30539   0.01633 
 H                    -4.13326  -3.82497  -0.84625 
 H                    -5.49861  -3.82592   0.26026 
 C                    -4.85067  -1.86689  -0.30604 
 C                    -6.07158  -1.47032  -0.84826 
 H                    -6.82982  -2.2182   -1.06029 
 C                    -6.31143  -0.14274  -1.15071 
 H                    -7.24816   0.14742  -1.61669 
 C                    -5.37332   0.83214  -0.82623 
 C                    -5.6246    2.28359  -1.10977 
 H                    -6.17173   2.7607   -0.28666 
 H                    -6.24571   2.39323  -2.00214 
 C                    -4.30273   2.97941  -1.33989 
 H                    -3.77224   2.54631  -2.19349 
 H                    -4.41633   4.04952  -1.50711 
 N                    -3.46208   2.79385  -0.13925 
 C                    -2.8446    3.85935   0.41276 
 H                    -2.97308   4.80224  -0.10449 
 C                    -2.1144    3.7413    1.56966 
 H                    -1.63594   4.61643   1.99226 
 C                    -2.05015   2.49314   2.18528 
 H                    -1.52295   2.37264   3.1259 
 C                    -2.68464   1.41037   1.60435 
 H                    -2.67112   0.44438   2.09094 
 C                    -3.38615   1.54801   0.40595 
 C                    -4.16616   0.46361  -0.21061 
 C                    -3.8589   -0.91221  -0.0451 
 C                    -2.50159  -1.42393   0.23432 
 C                     1.07471  -0.72803  -0.59599 
 H                     0.90396   0.23333  -1.07376 
 C                     2.3313   -1.26894  -0.64814 
 H                     2.49151  -2.26843  -0.2473 
 C                     3.4732   -0.68792  -1.25987 
 C                     4.72166  -1.38818  -1.46879 
 H                     4.90196  -2.43252  -1.25281 
 C                     5.63638  -0.4841   -2.047 
 H                     6.65999  -0.70469  -2.31549 
 C                     5.0037    0.78738  -2.15831 
 H                     5.47146   1.69256  -2.51974 
 C                     3.68553   0.68074  -1.66212 
 H                     2.97004   1.48852  -1.59683 
 C                     4.59508   0.20883   1.82777 
 H                     3.67925  -0.13986   2.28611 
 C                     5.75026  -0.58122   1.56953 
 H                     5.87627  -1.62851   1.80608 
 C                     6.70915   0.25053   0.93002 
 H                     7.68281  -0.05926   0.57652 
 C                     6.14452   1.54632   0.7844 
 H                     6.61764   2.39355   0.3077 
 C                     4.83449   1.52128   1.3392 
 H                     4.1428    2.35164   1.36925 
75
Complex 2(2+)
 Fe                    5.4809   -0.15696  -0.44011 
 C                    -0.85782  -0.9448   -0.18695 
 H                    -0.91681  -0.17802  -0.9502 
 C                     0.40271  -1.51385   0.10626 
 C                     0.39507  -2.54586   1.07965 
 H                     1.3054   -3.03848   1.3966 
 C                    -0.78052  -2.96962   1.61956 
 H                    -0.82528  -3.7799    2.33744 
 N                    -1.97089  -2.41207   1.28772 
 C                    -3.22733  -2.95127   1.8142 
 H                    -3.61045  -2.27002   2.58185 
 H                    -3.01245  -3.90834   2.28887 
 C                    -4.22321  -3.09616   0.68304 
 H                    -3.88958  -3.86688  -0.02382 
 H                    -5.16504  -3.44896   1.1083 
 C                    -4.42114  -1.76967  -0.00056 
 C                    -5.62595  -1.44705  -0.64408 
 C                    -5.77874  -0.18699  -1.24748 
 C                    -4.72765   0.7352   -1.18806 
 C                    -4.75699   2.03873  -1.93723 
 H                    -5.19654   2.85295  -1.34664 
 H                    -5.36056   1.94544  -2.84197 
 C                    -3.3426    2.38543  -2.35115 
 H                    -2.919     1.60285  -2.98896 
 H                    -3.29081   3.33355  -2.88474 
 N                    -2.51177   2.50719  -1.14049 
 C                    -1.66609   3.57495  -1.02085 
 H                    -1.61521   4.23252  -1.87877 
 C                    -0.94803   3.77156   0.11187 
 H                    -0.26882   4.61416   0.17473 
 C                    -1.15301   2.92324   1.22473 
 C                    -2.06643   1.8336    1.09676 
 C                    -2.66873   1.58445  -0.17192 
 C                    -3.55788   0.44978  -0.46501 
 C                    -3.35948  -0.85688   0.03702 
 C                    -2.02712  -1.37062   0.40592 
 C                     1.56123  -1.06666  -0.5906 
 H                     1.41774  -0.24358  -1.2861 
 C                     2.79943  -1.63737  -0.50365 
 H                     2.9387   -2.50267   0.14206 
 C                     3.95436  -1.25639  -1.24156 
 C                     5.19484  -1.99776  -1.24558 
 H                     5.36542  -2.94278  -0.74776 
 C                     6.12167  -1.29339  -2.04243 
 H                     7.14437  -1.58719  -2.23259 
 C                     5.50028  -0.09797  -2.50462 
 H                     5.97663   0.66856  -3.09976 
 C                     4.17942  -0.05453  -2.00499 
 H                     3.46963   0.74361  -2.17168 
 C                     5.09406   0.36275   1.51028 
 H                     4.204     0.08486   2.05922 
 C                     6.29405  -0.39642   1.42888 
 H                     6.48557  -1.34449   1.9117 
 C                     7.19412   0.30497   0.58075 
 H                     8.18308  -0.02452   0.29393 
 C                     6.54959   1.48994   0.13414 
 H                     6.96585   2.2181   -0.54812 
 C                     5.24743   1.52574   0.70652 
 H                     4.50413   2.29399   0.54487 
 C                    -0.52547   3.16817   2.46348 
 C                    -2.39178   1.08908   2.25628 
 C                    -1.79276   1.37269   3.45641 
 C                    -0.83222   2.39954   3.55742 
 H                     0.1747    3.99338   2.54604 
 H                    -0.36391   2.60499   4.51448 
 H                    -2.07612   0.81901   4.34552 
 H                    -3.15998   0.32767   2.20553 
 C                    -6.73068  -2.45762  -0.73298 
 H                    -6.36313  -3.48229  -0.67991 
 H                    -7.45717  -2.32619   0.07838 
 H                    -7.28206  -2.36623  -1.66908 
 C                    -7.0661    0.16994  -1.93127 
 H                    -7.11559  -0.24938  -2.94318 
 H                    -7.92521  -0.22085  -1.38379 
 H                    -7.20938   1.24708  -2.01344
75
Complex 3 (2+)
 C                     1.67166   0.40231   1.78586 
 H                     2.62756   0.72298   2.17801 
 C                     0.48188   0.86519   2.3501 
 C                    -0.72256   0.44378   1.84363 
 H                    -1.6521    0.85244   2.21854 
 N                     0.41955  -0.97976   0.32495 
 C                     0.43937  -2.12084  -0.60517 
 H                     0.58007  -1.74918  -1.62616 
 H                    -0.52881  -2.61234  -0.54868 
 C                     1.53277  -3.0964   -0.22437 
 H                     1.30119  -3.56487   0.74122 
 H                     1.52447  -3.8967   -0.96678 
 C                     2.8671   -2.41137  -0.19208 
 C                     4.065    -3.08452  -0.47422 
 C                     5.28217  -2.38399  -0.42252 
 C                     5.27939  -1.02317  -0.09511 
 C                     6.54747  -0.25147   0.14641 
 H                     6.93212   0.22152  -0.7664 
 H                     7.33384  -0.9139    0.51277 
 C                     6.2765    0.79025   1.21107 
 H                     5.94328   0.32125   2.1425 
 H                     7.15459   1.39833   1.42441 
 N                     5.21441   1.69126   0.73121 
 C                     5.37019   3.041     0.88521 
 H                     6.25247   3.35354   1.42831 
 C                     4.45839   3.90933   0.38263 
 H                     4.59096   4.97384   0.53904 
 C                     3.3879    3.4208   -0.40139 
 C                     3.25681   2.01064  -0.58039 
 C                     4.15439   1.14262   0.10744 
 C                     4.07373  -0.32711   0.09081 
 C                     2.86177  -1.05445   0.14365 
 C                     1.6341   -0.49975   0.74342 
 C                     2.49011   4.29434  -1.0492 
 C                     2.28158   1.53445  -1.48984 
 C                     1.44527   2.40998  -2.13304 
 C                     1.52938   3.79663  -1.89206 
 H                     2.59127   5.36403  -0.89608 
 H                     0.85463   4.47373  -2.40557 
 H                     0.72681   2.03744  -2.85586 
 H                     2.2354    0.47721  -1.71967 
 C                     4.06316  -4.5536   -0.7756 
 H                     3.18714  -5.06243  -0.3745 
 H                     4.08578  -4.73829  -1.85641 
 H                     4.93874  -5.04809  -0.35304 
 C                     6.57113  -3.09038  -0.72494 
 H                     6.93765  -3.65072   0.14347 
 H                     6.44675  -3.80939  -1.53603 
 H                     7.35998  -2.40333  -1.03065 
 H                     0.50963   1.57302   3.1721 
 C                    -0.77652  -0.49631   0.80125 
 C                    -2.01091  -0.93424   0.22067 
 C                    -3.19427  -0.94073   0.89979 
 H                    -3.19229  -0.68886   1.95922 
 C                    -4.45575  -1.34287   0.37617 
 C                    -5.63257  -1.57788   1.1842 
 C                    -4.85533  -1.50176  -0.99883 
 C                    -6.69614  -1.91848   0.32151 
 H                    -5.67606  -1.52034   2.26356 
 C                    -6.22039  -1.86498  -1.01933 
 H                    -4.23467  -1.34965  -1.87126 
 H                    -7.71062  -2.13664   0.62424 
 H                    -6.81699  -2.02758  -1.90613 
 C                    -7.45786   1.29608  -0.51876 
 C                    -7.0367    1.44744   0.83075 
 C                    -6.34194   1.53311  -1.36427 
 H                    -8.44938   1.01375  -0.8445 
 C                    -5.65755   1.78033   0.81942 
 H                    -7.65173   1.30145   1.70778 
 C                    -5.22619   1.83071  -0.53977 
 H                    -6.33761   1.4617   -2.44309 
 H                    -5.04233   1.94579   1.69358 
 H                    -4.22056   2.03515  -0.88177 
 Fe                   -5.94046  -0.03481  -0.08886 
 H                    -2.00614  -1.27859  -0.80747 
75
Complex 2·(3+) 
Fe                    5.89792  -0.14756  -0.45463 
 C                    -0.82457  -0.67737   0.03669 
 H                    -0.94004   0.01729  -0.78664 
 C                     0.4582   -1.06063   0.44103 
 C                     0.54908  -1.99241   1.49018 
 H                     1.50048  -2.30639   1.90078 
 C                    -0.59367  -2.53363   2.01081 
 H                    -0.57604  -3.27689   2.79886 
 N                    -1.8148   -2.17597   1.56323 
 C                    -3.01687  -2.85001   2.08179 
 H                    -3.54612  -2.14732   2.7334 
 H                    -2.69566  -3.69982   2.68273 
 C                    -3.88355  -3.26508   0.91625 
 H                    -3.3888   -4.04297   0.32028 
 H                    -4.79075  -3.71748   1.3224 
 C                    -4.22896  -2.05933   0.08666 
 C                    -5.41484  -2.01436  -0.6633 
 C                    -5.73112  -0.85591  -1.3913 
 C                    -4.85323   0.23801  -1.36285 
 C                    -5.06241   1.44517  -2.23319 
 H                    -5.69485   2.20288  -1.75274 
 H                    -5.56423   1.16244  -3.16074 
 C                    -3.71018   2.02246  -2.58823 
 H                    -3.09868   1.2887   -3.12316 
 H                    -3.79365   2.91755  -3.20291 
 N                    -3.01752   2.39613  -1.34145 
 C                    -2.42452   3.62443  -1.25858 
 H                    -2.43978   4.21678  -2.1643 
 C                    -1.86692   4.05311  -0.09852 
 H                    -1.39335   5.02786  -0.06252 
 C                    -1.98927   3.26496   1.06816 
 C                    -2.63975   1.99492   0.97408 
 C                    -3.07092   1.53578  -0.30537 
 C                    -3.70937   0.23008  -0.55013 
 C                    -3.33825  -0.97389   0.10068 
 C                    -1.97586  -1.23047   0.59653 
 C                     1.63392  -0.5368   -0.24837 
 H                     1.4829    0.3615   -0.84254 
 C                     2.83116  -1.15184  -0.27238 
 H                     2.95696  -2.10476   0.23727 
 C                     3.97234  -0.7169   -1.0622 
 C                     4.9756   -1.60397  -1.58536 
 H                     5.03854  -2.66804  -1.39843 
 C                     5.86119  -0.84986  -2.40001 
 H                     6.72397  -1.23694  -2.92546 
 C                     5.4419    0.51165  -2.36335 
 H                     5.94007   1.34231  -2.84547 
 C                     4.29117   0.59944  -1.53359 
 H                     3.77192   1.51325  -1.27739 
 C                     6.12578  -0.18123   1.60283 
 H                     5.35472  -0.46419   2.30642 
 C                     7.06361  -1.06231   0.99054 
 H                     7.13082  -2.13131   1.1421 
 C                     7.88258  -0.29142   0.11641 
 H                     8.6722   -0.67433  -0.51642 
 C                     7.44822   1.06446   0.18635 
 H                     7.85161   1.89023  -0.38446 
 C                     6.36079   1.13216   1.10446 
 H                     5.80051   2.02144   1.359 
 C                    -1.55088   3.73678   2.32318 
 C                    -2.91311   1.2925    2.17463 
 C                    -2.50669   1.79364   3.38449 
 C                    -1.79641   3.00984   3.4601 
 H                    -1.05631   4.70126   2.38077 
 H                    -1.48485   3.3907    4.42732 
 H                    -2.76286   1.27002   4.29981 
 H                    -3.51181   0.39091   2.14311 
 C                    -6.32337  -3.20546  -0.71932 
 H                    -5.79891  -4.14246  -0.53298 
 H                    -7.12949  -3.12583   0.02043 
 H                    -6.79966  -3.29844  -1.69567 
 C                    -7.00727  -0.78181  -2.17368 
 H                    -6.90564  -1.26298  -3.15415 
 H                    -7.82005  -1.29163  -1.65467 
 H                    -7.33435   0.24375  -2.34282 


