# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2005 %Chk=DFT_optimized_2 # HF/STO-3G SP NiDBTAiBC-OMe2 0 1 Ni1 -0.62042 -1.02482 0.30090 O2 -2.89329 -2.73369 2.51984 O3 1.14312 0.99481 2.17053 N4 -2.39529 -1.57892 0.50563 N5 -2.00697 -4.01995 0.79297 N6 -0.04874 -2.79872 0.10792 N7 2.18613 -2.40152 -0.66606 N8 1.15634 -0.48717 0.30487 N9 0.96147 1.90918 0.08440 N10 -1.15730 0.75173 0.04014 N11 -3.51781 0.41642 -0.18938 C12 -3.46792 -0.85911 0.24594 C13 -4.78572 -1.58510 0.49622 C14 -4.28553 -3.07251 0.58331 C15 -2.81531 -2.87872 1.10336 C16 -0.81362 -3.94679 0.35337 C17 0.02750 -5.20210 0.09236 C18 1.13872 -4.62810 -0.85680 C19 1.12754 -3.15792 -0.44693 C20 2.18836 -1.13880 -0.19912 C21 3.42846 -0.33437 -0.08248 C22 3.09179 0.82174 0.63764 C23 1.56817 0.82895 0.83208 C24 -0.28432 1.82119 -0.20948 C25 -1.06365 2.92488 -0.83733 C26 -2.41290 2.53162 -0.77574 C27 -2.41939 1.13525 -0.27164 C28 -5.80046 -1.30210 -0.62762 C29 -5.39267 -1.04755 1.81733 C30 -5.10773 -3.98812 1.49818 C31 -4.22978 -3.71891 -0.81735 C32 -0.80363 -6.35663 -0.47926 C33 0.60452 -5.64422 1.45972 C34 0.71517 -4.66338 -2.34786 C35 2.52368 -5.27492 -0.72751 C36 4.75022 -0.62808 -0.46180 C37 5.72413 0.28248 -0.01623 C38 5.39842 1.39242 0.75456 C39 4.07035 1.70587 1.11257 C40 5.17818 -1.77241 -1.31033 C41 4.58942 -2.01435 -2.56141 C42 5.05832 -3.03705 -3.38284 C43 6.12069 -3.84460 -2.96673 C44 6.71390 -3.61535 -1.72506 C45 6.25100 -2.58280 -0.90833 C46 3.83461 2.87337 2.00901 C47 4.66809 3.04431 3.12948 C48 4.51184 4.13697 3.98109 C49 3.52177 5.08625 3.72319 C50 2.69030 4.92722 2.61328 C51 2.83899 3.83156 1.76372 C52 -0.67538 4.16781 -1.35823 C53 -1.72488 4.99415 -1.80533 C54 -3.05996 4.61468 -1.72154 C55 -3.45540 3.37113 -1.19486 C56 0.72123 4.66036 -1.50768 C57 1.70941 3.89973 -2.15159 C58 2.98797 4.41694 -2.34717 C59 3.30638 5.70179 -1.90061 C60 2.33357 6.46888 -1.25980 C61 1.05044 5.95395 -1.07124 C62 -4.91296 3.08179 -1.09370 C63 -5.51860 2.82198 0.14494 C64 -6.89896 2.65705 0.23920 C65 -7.69858 2.73852 -0.90440 C66 -7.10707 2.99379 -2.14149 C67 -5.72569 3.17324 -2.23292 C68 -1.67339 -2.59223 3.23095 C69 1.72749 0.12824 3.13702 H70 -6.09612 -0.25087 -0.60489 H71 -6.69800 -1.91607 -0.48457 H72 -5.39881 -1.50945 -1.62263 H73 -4.73962 -1.23463 2.67114 H74 -6.36196 -1.52205 2.00727 H75 -5.55838 0.03039 1.72504 H76 -6.12465 -4.10235 1.10270 H77 -5.17166 -3.61254 2.51963 H78 -4.64803 -4.98138 1.53482 H79 -3.78064 -4.71217 -0.74935 H80 -3.63719 -3.12974 -1.52633 H81 -5.23836 -3.82622 -1.22730 H82 -1.56975 -6.65090 0.24316 H83 -0.16617 -7.22651 -0.67870 H84 -1.31405 -6.08445 -1.40669 H85 -0.22015 -5.88300 2.13863 H86 1.21255 -4.86021 1.92502 H87 1.22825 -6.53758 1.35115 H88 -0.27858 -4.22984 -2.50493 H89 0.70350 -5.69275 -2.72128 H90 1.43361 -4.09248 -2.94446 H91 3.22458 -4.80164 -1.41934 H92 2.46698 -6.34321 -0.96965 H93 2.93966 -5.17224 0.27787 H94 6.75962 0.11928 -0.30134 H95 6.19155 2.06262 1.07332 H96 3.76615 -1.38900 -2.89142 H97 4.59704 -3.20160 -4.35328 H98 6.48426 -4.64323 -3.60794 H99 7.53865 -4.23885 -1.38984 H100 6.71218 -2.41262 0.06103 H101 5.43263 2.30215 3.34475 H102 5.16101 4.24319 4.84652 H103 3.39806 5.94090 4.38342 H104 1.91938 5.66281 2.39959 H105 2.18812 3.71247 0.90634 H106 -1.47530 5.95696 -2.24195 H107 -3.82972 5.30295 -2.05901 H108 1.47126 2.90076 -2.50011 H109 3.73929 3.81356 -2.84954 H110 4.30633 6.10011 -2.04995 H111 2.57124 7.46770 -0.90351 H112 0.29701 6.55247 -0.56555 H113 -4.90197 2.75966 1.03593 H114 -7.35303 2.46783 1.20842 H115 -8.77467 2.60643 -0.82916 H116 -7.71893 3.05680 -3.03756 H117 -5.26806 3.37149 -3.19866 H118 -1.04327 -3.48478 3.13866 H119 -1.95275 -2.46011 4.27923 H120 -1.10646 -1.71310 2.89907 H121 1.57167 -0.92808 2.88342 H122 1.21722 0.35065 4.07665 H123 2.80030 0.31969 3.25788