# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 %Chk=DFT_structure_optimized_1 # HF/STO-3G SP NiDBTAiBC-Ph4 0 1 Ni1 -0.10370 -1.22004 0.07444 N2 -1.48936 -2.46092 0.44344 N3 -0.26301 -4.51757 0.45670 N4 1.13088 -2.64821 -0.08786 N5 3.15701 -1.43522 -0.51641 N6 1.30875 0.02728 -0.03593 N7 0.09828 2.09666 0.05462 N8 -1.35876 0.18647 -0.00715 N9 -3.40529 -1.02119 0.35957 C10 -2.82351 -2.13366 0.66329 C11 -3.55812 -3.26925 1.36331 C12 -2.67942 -4.48721 0.92219 C13 -1.35635 -3.79136 0.62005 C14 0.87867 -3.96256 0.09240 C15 2.11823 -4.83072 -0.08589 C16 3.03146 -3.86480 -0.91648 C17 2.45363 -2.51991 -0.49485 C18 2.63014 -0.24500 -0.17406 C19 3.42973 0.92518 0.12692 C20 2.51261 1.93646 0.52160 C21 1.19008 1.38783 0.25782 C22 -1.06319 1.52808 -0.22392 C23 -2.27203 2.23168 -0.60780 C24 -3.32793 1.28924 -0.48178 C25 -2.71132 0.04941 -0.07122 C26 -5.04274 -3.34424 0.99151 C27 -3.44658 -2.98601 2.88475 C28 -2.52941 -5.61534 1.95218 C29 -3.15590 -5.10430 -0.41835 C30 1.80637 -6.18260 -0.74120 C31 2.67523 -5.08756 1.33824 C32 2.78950 -3.99898 -2.44212 C33 4.53569 -3.98140 -0.64656 C34 4.82954 1.11846 0.17505 C35 5.25661 2.32682 0.73079 C36 4.35613 3.27555 1.22792 C37 2.96590 3.12341 1.14681 C38 5.85250 0.17426 -0.35087 C39 5.81379 -0.27279 -1.68125 C40 6.83427 -1.07040 -2.19492 C41 7.90937 -1.44860 -1.38530 C42 7.95686 -1.01631 -0.05993 C43 6.94087 -0.20583 0.44927 C44 2.11937 4.12482 1.85592 C45 2.44363 4.42936 3.19159 C46 1.72231 5.38088 3.90995 C47 0.66304 6.05564 3.30154 C48 0.33504 5.76524 1.97701 C49 1.05112 4.80714 1.25795 C50 -2.52549 3.55805 -1.03557 C51 -3.87228 3.90375 -1.18793 C52 -4.91598 2.98705 -1.00295 C53 -4.67950 1.64673 -0.69184 C54 -1.49159 4.54473 -1.44361 C55 -0.41620 4.16979 -2.26741 C56 0.48550 5.11955 -2.74304 C57 0.33530 6.46719 -2.40665 C58 -0.72821 6.85534 -1.59123 C59 -1.63292 5.90429 -1.11786 C60 -5.83180 0.70528 -0.66535 C61 -6.94730 0.97875 0.14043 C62 -8.07205 0.15261 0.11050 C63 -8.10610 -0.95340 -0.73917 C64 -7.00428 -1.23066 -1.55298 C65 -5.87649 -0.41375 -1.51181 H66 -5.55186 -2.42919 1.30390 H67 -5.51880 -4.19428 1.49528 H68 -5.19971 -3.44565 -0.08431 H69 -2.40544 -2.92092 3.21975 H70 -3.94452 -3.77023 3.46476 H71 -3.93382 -2.03274 3.11200 H72 -3.50621 -6.06323 2.16906 H73 -2.09497 -5.26850 2.89339 H74 -1.87501 -6.39575 1.55482 H75 -2.40936 -5.82008 -0.77583 H76 -3.29662 -4.34278 -1.19340 H77 -4.10462 -5.63423 -0.28401 H78 1.15015 -6.76851 -0.09225 H79 2.73129 -6.75047 -0.89636 H80 1.30430 -6.07403 -1.70622 H81 1.92075 -5.60812 1.93621 H82 2.93372 -4.15520 1.85192 H83 3.57215 -5.71385 1.29537 H84 1.72749 -3.92674 -2.70225 H85 3.16784 -4.95695 -2.81409 H86 3.32056 -3.19730 -2.96494 H87 5.08531 -3.26069 -1.25657 H88 4.88897 -4.98852 -0.89984 H89 4.78879 -3.77748 0.39650 H90 6.32194 2.53516 0.77467 H91 4.74849 4.17768 1.68847 H92 4.98320 0.02122 -2.31509 H93 6.79456 -1.39302 -3.23242 H94 8.70391 -2.07205 -1.78695 H95 8.78629 -1.30636 0.58000 H96 6.98121 0.12785 1.48281 H97 3.25840 3.89543 3.67327 H98 1.98561 5.59016 4.94375 H99 0.09680 6.79989 3.85591 H100 -0.48307 6.28714 1.49026 H101 0.78459 4.59110 0.23248 H102 -4.11682 4.90367 -1.53450 H103 -5.93729 3.30833 -1.18738 H104 -0.29813 3.12799 -2.54602 H105 1.30644 4.80618 -3.38267 H106 1.04137 7.20623 -2.77540 H107 -0.85362 7.89987 -1.31791 H108 -2.45279 6.21429 -0.47533 H109 -6.92347 1.83900 0.80415 H110 -8.92210 0.37675 0.74988 H111 -8.98425 -1.59304 -0.77076 H112 -7.02665 -2.08378 -2.22658 H113 -5.02585 -0.62972 -2.15138