45 

Fe -0.055 0.033 -0.047
N -0.012 -1.496 1.451
N 0.015 -1.462 -1.372
N 0.000 1.386 1.481
N 0.070 1.417 -1.339
C -0.096 -1.304 2.825
C 0.028 -1.241 -2.739
C -0.066 -2.872 1.251
C -0.0159 -2.838 -1.205
C -0.064 1.164 2.850
C 0.070 1.226 -2.713
C 0.018 2.765 1.316
C 0.081 2.792 -1.142
C -0.175 -2.585 3.494
C 0.012 -2.508 -3.444
C -0.157 -3.550 2.526
C -0.015 -3.492 -2.498
C -0.077 2.431 3.552
C 0.093 2.507 -3.387
C -0.026 3.417 2.607
C 0.101 3.472 -2.420
H -0.245 -2.714 4.656
H 0.018 -2.611 -4.519
H -0.208 -4.622 2.648
H -0.035 -4.562 -2.644
H -0.125 2.535 4.626
H 0.099 2.635 -4.460
H -0.023 4.487 2.755
H 0.114 4.545 -2.543
C -0.108 -0.077 3.471
C 0.054 -0.001 -3.360
C 0.062 3.423 0.094
C -0.054 -3.499 0.014
H -0.168 -0.087 4.554
H 0.058 0.010 -4.445
H 0.069 4.508 0.106
H -0.092 -4.583 -0.002
O 2.045 -0.173 0.117
H 2.223 -0.959 0.670
S -2.348 -0.049 -0.003
H -2.554 1.318 -0.020
C 2.989 0.920 0.3529
H 2.709 1.705 0.345
H 4.006 0.577 0.139
H 2.913 1.290 1.378

