49 MoleBule-1 0.000000 B 3.0602 -0.3271 3.1265 B 2.1435 0.7497 3.0117 B 3.0174 1.6284 3.7794 B 3.9868 0.4894 3.9002 B 2.5620 0.3123 4.3377 B 3.4905 0.9172 2.5980 B -0.0262 0.1038 1.6331 B -0.9933 1.1847 1.4905 B -0.0693 2.0593 2.2859 B 0.8479 0.9306 2.3848 B -0.5223 0.7428 2.8453 B 0.4026 1.3483 1.1039 B 1.5264 1.1119 -1.2849 B 0.5582 2.1920 -1.4255 B 1.4835 3.0674 -0.6323 B 2.4012 1.9390 -0.5347 B 1.0543 1.7714 -0.1210 B 1.9829 2.3692 -1.8631 B 4.6128 0.6809 0.2084 B 3.6970 1.7581 0.0923 B 4.5702 2.6365 0.8611 B 5.5383 1.4967 0.9841 B 4.1422 1.3404 1.3730 B 5.0672 1.9386 -0.3708 B 3.1319 -3.6551 2.0120 B 2.2150 -2.5264 1.9166 B 3.0900 -1.7002 2.6675 B 4.0578 -2.7811 2.8067 B 2.6330 -2.9583 3.2442 B 3.5615 -2.3587 1.5030 B 0.0502 -3.2249 0.5209 B -0.9199 -2.0861 0.3982 B 0.0045 -1.2695 1.1745 B 0.9211 -2.3457 1.2905 B -0.4488 -2.5280 1.7530 B 0.4760 -1.9280 0.0101 B 1.6004 -2.2184 -2.3928 B 0.6304 -1.0796 -2.5156 B 1.5566 -0.2618 -1.7428 B 2.4734 -1.3380 -1.6267 B 1.1268 -1.5054 -1.2132 B 2.0551 -0.9024 -2.9532 B 4.6822 -2.6486 -0.9018 B 3.7671 -1.5186 -1.0007 B 4.6423 -0.6926 -0.2497 B 5.6081 -1.7745 -0.1073 B 4.2124 -1.9363 0.2797 B 5.1370 -1.3327 -1.4619 Fe 2.3070 -0.2939 0.6909