  35
ox-[Ni(SalEn)]
 Ni                -0.00000119    0.25078940    0.00001128
 O                 -1.23882924   -1.07878279   -0.05098305
 O                  1.23881841   -1.07878566    0.05102732
 N                 -1.26029674    1.59505722   -0.15018226
 N                  1.26029489    1.59505182    0.15018895
 C                  2.53049491   -1.00756193    0.01461893
 C                  3.23915220    0.22766725    0.03428022
 C                  4.64421181    0.22336427   -0.01003820
 C                  4.64180276   -2.18103425   -0.09009034
 C                  2.54329533    1.46682532    0.13327132
 C                 -2.54329578    1.46683855   -0.13328296
 C                 -5.34128094   -0.95873407    0.07523040
 C                 -4.64179764   -2.18104491    0.09007119
 C                 -2.53049912   -1.00756187   -0.01460433
 C                 -3.23915289    0.22767575   -0.03429429
 C                 -4.64420615    0.22336854    0.00999422
 H                  3.14409428    2.37091047    0.21621475
 H                 -5.17296052    1.16968777   -0.00836505
 H                 -5.19590256   -3.11132533    0.13861973
 H                 -6.42329125   -0.95367778    0.11208031
 H                 -3.14409316    2.37092320   -0.21624157
 H                  5.19590661   -3.11131580   -0.13864165
 H                  5.17296432    1.16968559    0.00830042
 C                 -0.66388200    2.91964814   -0.36225209
 H                 -1.32531672    3.70858824   -0.00460682
 H                 -0.51008973    3.05042887   -1.43537621
 C                  0.66388213    2.91964434    0.36226385
 H                  1.32531581    3.70858445    0.00461708
 H                  0.51008762    3.05043042    1.43538708
 C                  5.34129163   -0.95872897   -0.07527733
 H                  6.42330162   -0.95367144   -0.11215041
 C                 -3.27278856   -2.21258128    0.04410045
 H                 -2.72459432   -3.14642389    0.05531570
 C                  3.27279088   -2.21257257   -0.04408896
 H                  2.72459946   -3.14641736   -0.05528278
  29
ox-[Ni(ThioSalEn)]
 H                  0.49502593    2.96034946   -1.42710930
 H                  1.30554920    3.61773933    0.00414286
 C                 -2.52902859   -1.13305769    0.03829950
 C                 -3.21225082    0.14539392    0.01071752
 C                 -4.73797054   -1.79722837   -0.11022134
 C                 -3.47183016   -2.22842339   -0.03182402
 O                 -1.28867426   -1.26300324    0.11566244
 H                 -3.16440785   -3.26413641   -0.02718837
 H                 -5.63666059   -2.39217670   -0.18128359
 C                 -2.56186522    1.40244307    0.11653087
 N                 -1.27766508    1.50393674    0.16483499
 H                 -3.16881802    2.30314141    0.17522151
 C                  2.55162563    1.37714605   -0.13632298
 H                  3.13501690   -3.22354392    0.07969921
 H                  5.62237476   -2.40818031    0.09123720
 C                  4.74252733   -1.78241080    0.05211140
 C                  3.45129684   -2.18992163    0.04683612
 C                  2.53010080   -1.09024195   -0.00432970
 C                  3.20018003    0.14033362   -0.03974635
 H                  3.14917246    2.28283118   -0.22979857
 O                  1.24714996   -1.23833352   -0.02074740
 Ni                 0.01176854    0.12742800    0.03410861
 N                  1.25803233    1.50312530   -0.13318296
 C                  0.65619109    2.81847086   -0.35571983
 C                 -0.67149787    2.82182788    0.37300892
 H                 -0.51051671    2.93419306    1.44816747
 H                 -1.33237326    3.61933322    0.03267683
 S                  4.93787561   -0.07098344   -0.00667447
 S                 -4.90282120   -0.05040805   -0.09693375
  33
ox-[Ni(ThioSalPhen)]
 C                  2.49191961    1.70543255    0.00006884
 C                  3.19285452    0.47584682   -0.00007688
 C                  4.67827278    2.44215370   -0.00006002
 C                  3.38379701    2.82838612    0.00008115
 O                  1.21852845    1.79736564    0.00016862
 H                  3.04449364    3.85440239    0.00017988
 H                  5.54946472    3.08083697   -0.00009225
 C                  2.57093824   -0.77129142   -0.00009576
 N                  1.27097062   -0.92877686    0.00000051
 H                  3.20145349   -1.65291109   -0.00018995
 C                 -2.57093847   -0.77129269   -0.00006750
 H                 -3.04449643    3.85440099    0.00022372
 H                 -5.54946699    3.08083420    0.00016748
 C                 -4.67827482    2.44215128    0.00009911
 C                 -3.38379934    2.82838453    0.00010698
 C                 -2.49192160    1.70543124    0.00005469
 C                 -3.19285523    0.47584515   -0.00005913
 H                 -3.20145381   -1.65291210   -0.00016337
 O                 -1.21853041    1.79736512    0.00014735
 Ni                -0.00000003    0.42702075    0.00008845
 N                 -1.27097055   -0.92877776   -0.00000071
 S                 -4.90978382    0.72593611   -0.00027140
 S                  4.90978300    0.72593883   -0.00018885
 C                  0.69209500   -4.63385844    0.00008402
 C                  1.39354159   -3.43222803    0.00006015
 C                  0.69695552   -2.23470784    0.00001506
 C                 -0.69695398   -2.23470860    0.00000588
 C                 -1.39353784   -3.43223047    0.00003154
 C                 -0.69208915   -4.63385969    0.00006826
 H                  1.23949108   -5.56820638    0.00012230
 H                  2.47433781   -3.46325036    0.00008776
 H                 -2.47433383   -3.46325507    0.00003415
 H                 -1.23948338   -5.56820871    0.00009309
  61
ox-[Ni(EDOTSalEn)]
 Ni                 0.00001350    0.25466515   -0.00000002
 N                 -1.25880179    1.60786969    0.18537368
 N                  1.25882701    1.60788949   -0.18526324
 O                  1.25042521   -1.09327767   -0.09294999
 O                 -1.25039377   -1.09328232    0.09283136
 C                 -2.53690537    1.48231990    0.20315034
 C                  3.30271249   -2.19837045   -0.06174761
 C                  2.53119732   -1.00440560   -0.09152527
 C                  3.23943819    0.23497828   -0.12158856
 C                  4.63330022    0.24924418   -0.11369310
 C                  5.38209490   -0.92670227   -0.07265428
 C                  4.66438827   -2.15469994   -0.04981697
 C                  2.53692840    1.48234911   -0.20302539
 C                 -4.66438295   -2.15468495    0.04972164
 C                 -3.30269904   -2.19835988    0.06161935
 C                 -2.53117363   -1.00440859    0.09146178
 C                 -3.23942035    0.23496247    0.12163746
 C                 -4.63329551    0.24923145    0.11377042
 C                 -5.38209638   -0.92669810    0.07265725
 C                  0.65365645    2.93032978   -0.38136915
 C                 -0.65363710    2.93030319    0.38155750
 H                 -3.13966863    2.38377735    0.30420126
 H                  2.77262681   -3.14254040   -0.04118099
 H                  5.14067499    1.20330897   -0.14444481
 H                  5.20728158   -3.09237705   -0.01619691
 H                  3.13969141    2.38381368   -0.30400820
 H                 -5.20727991   -3.09235874    0.01604104
 H                 -2.77261494   -3.14252970    0.04096874
 H                 -5.14067079    1.20329414    0.14460166
 H                  0.46706398    3.05865200   -1.44974342
 H                  1.32194279    3.72377714   -0.04608305
 H                 -1.32192604    3.72376545    0.04631179
 H                 -0.46704457    3.05857308    1.44993824
 C                  6.82924116   -0.91470854   -0.06221045
 C                  7.69155983    0.15490012    0.05401186
 C                  9.06954945   -0.21411443    0.02319050
 C                  9.25537851   -1.55203009   -0.10628767
 H                 10.19171976   -2.08525218   -0.15981491
 C                 -6.82925783   -0.91470027    0.06223280
 C                 -7.69157708    0.15489634   -0.05403927
 C                 -9.06957273   -0.21411520   -0.02318354
 C                 -9.25540973   -1.55202034    0.10637842
 H                -10.19175172   -2.08523725    0.15994915
 S                  7.75673483   -2.39274327   -0.19887436
 S                 -7.75675976   -2.39271883    0.19900035
 O                 10.06963709    0.69673940    0.13156949
 O                  7.30043799    1.44237225    0.18004705
 O                 -7.30045418    1.44236480   -0.18015858
 O                -10.06965857    0.69673742   -0.13161476
 C                  9.62904951    2.03418375   -0.13103221
 H                 10.42736175    2.69198350    0.20524640
 H                  9.48789433    2.16103243   -1.20789880
 C                  8.34989538    2.32322496    0.61449460
 H                  7.99920274    3.33256123    0.41237962
 H                  8.48953234    2.19686023    1.69070875
 C                 -8.34991295    2.32318583   -0.61466396
 H                 -7.99921962    3.33253660   -0.41262101
 H                 -8.48955632    2.19674642   -1.69086905
 C                 -9.62906401    2.03419862    0.13088927
 H                -10.42737625    2.69197759   -0.20543097
 H                 -9.48790174    2.16112386    1.20774625
