@MOLECULE {3,3'-[9,14-diethyl-4,10,13,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1~2,5~.1~8,11~.1~12,15~]tetracosa-1,3,5(24),6,8,10,12(22),13,15,17,19-undecaene-3,20-diyl-kappa~4~n~21~,n~22~,n~23~,n~24~]dipropanoato(2-)}iron(2+) 43 33 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 FE 1.3556 3.2625 0.0506 Fe 1 UNL1 0.1958 2 N -1.8273 2.9439 -1.0186 N.1 2 UNL2 -0.5038 3 N -2.2716 2.8733 2.6640 N.1 2 UNL2 -0.5095 4 N -1.5799 -0.8096 0.0524 N.1 3 UNL3 -0.4623 5 N -16.2855 2.6814 -1.9017 N.1 3 UNL3 -0.1940 6 C -1.2055 3.0485 -2.0287 C.1 2 UNL2 0.3979 7 C 2.4377 6.0639 0.1737 C.1 1 UNL1 -0.6900 8 C -3.9397 2.7899 0.5969 C.2 2 UNL2 -0.6731 9 C -6.4797 -0.0758 -1.1474 C.1 3 UNL3 -0.0234 10 C -12.7523 1.4456 -1.7712 C.1 3 UNL3 0.0916 11 C 3.6338 9.7072 0.1788 C.1 1 UNL1 0.4203 12 C -1.9071 2.9058 3.7981 C.1 2 UNL2 0.4209 13 C -2.7065 2.8637 1.4091 C.2 2 UNL2 0.2308 14 C -10.2864 0.7259 -1.6238 C.1 3 UNL3 0.0691 15 C -7.7905 0.1710 -1.3576 C.1 3 UNL3 0.0715 16 C -0.4549 -0.9340 0.4190 C.1 3 UNL3 0.3797 17 C -1.5720 -4.8554 7.2857 C.1 1 UNL1 0.0062 18 C -5.3009 -0.2864 -0.9071 C.1 3 UNL3 0.0521 19 C -4.0023 -0.4907 -0.6052 C.1 3 UNL3 -0.0815 20 C -2.8340 -0.6569 -0.2910 C.1 3 UNL3 0.1596 21 C -2.9318 -4.5340 -2.3653 C.3 4 UNL4 0.6679 22 C -11.4582 1.0586 -1.6993 C.1 3 UNL3 -0.0706 23 C -15.2012 2.2702 -1.8728 C.1 3 UNL3 0.1578 24 C -13.9138 1.8103 -1.8394 C.1 3 UNL3 -0.0885 25 C -8.9800 0.4076 -1.5019 C.1 3 UNL3 -0.0605 26 C 3.2538 8.4860 0.1818 C.1 1 UNL1 -0.8121 27 C -16.5757 -3.5797 9.2505 C.3 5 UNL5 0.0000 28 C 2.8517 7.2631 0.1812 C.1 1 UNL1 0.6041 29 C -2.5525 2.8847 0.0951 C.2 2 UNL2 0.1893 30 C 1.9817 4.8551 0.1406 C.1 1 UNL1 0.2777 31 C -5.2280 2.7095 0.4585 C.2 2 UNL2 0.4511 32 C -0.8473 -3.9993 6.9561 C.1 1 UNL1 -0.0062 33 C -0.7828 -7.3478 -3.0759 C.1 3 UNL3 0.4986 34 C 1.5025 -7.3064 -1.8997 C.3 3 UNL3 0.5012 35 C -2.1850 -4.6549 -4.8096 C.1 4 UNL4 0.6736 36 O -3.2667 -4.4757 -1.2572 O.3 4 UNL4 -0.2815 37 O -1.8479 -4.6966 -5.9169 O.3 4 UNL4 -0.2746 38 C 0.3581 -7.3197 -2.4859 C.1 3 UNL3 -1.0006 39 C 11.0756 -8.9999 0.3203 C.3 6 UNL6 -0.0000 40 C -46.7386 -8.1641 4.0058 C.3 7 UNL7 -0.0000 41 O 135.7588 -1.6950 0.4287 O.3 8 HOH8 0.0000 42 O 7.0306 -2.4975 6.3077 O.3 9 HOH9 -0.0000 43 C -2.5488 -4.5947 -3.5839 C.1 4 UNL4 -0.7846 @BOND 1 37 35 1 2 35 43 3 3 43 21 1 4 33 38 3 5 38 34 1 6 21 36 1 7 6 2 3 8 5 23 3 9 23 24 1 10 24 10 3 11 10 22 1 12 22 14 3 13 14 25 1 14 25 15 3 15 15 9 1 16 9 18 3 17 2 29 1 18 18 19 1 19 19 20 3 20 20 4 1 21 1 30 3 22 4 16 3 23 29 8 1 24 29 13 2 25 30 7 1 26 7 28 3 27 11 26 3 28 28 26 1 29 31 8 2 30 8 13 1 31 13 3 1 32 3 12 3 33 32 17 3