   71
Compound 3a, scf done: -3940.928549
Pd     0.134181    -0.404470    -1.472452
Fe    -0.132064     2.788169     0.479370
Cl    -1.672398    -0.769951    -3.072934
Cl     1.801670    -0.628797    -3.126627
 P     1.647518    -0.035485     0.196901
 N    -1.346136     0.040531    -0.102251
 N    -1.710444    -2.141318     0.507024
 N    -3.476407    -0.646313     0.667034
 C     1.609795     1.728624     0.561788
 C     1.667783     2.698662    -0.494840
 C     1.522079     3.985355     0.086233
 C     1.371226     3.823408     1.494258
 C     1.434590     2.436341     1.796146
 C    -1.612144     1.419178     0.052724
 C    -1.517629     2.392073    -0.988707
 C    -1.763619     3.672994    -0.415253
 C    -2.013597     3.497457     0.975921
 C    -1.917087     2.106645     1.271527
 C     3.400841    -0.448539    -0.071828
 C     3.745454    -1.651371    -0.698161
 C     5.084853    -2.005135    -0.833138
 C     6.083381    -1.153580    -0.357435
 C     5.742220     0.050293     0.256765
 C     4.401230     0.404165     0.402737
 C     1.204526    -0.934216     1.730750
 C     0.191188    -0.453191     2.568407
 C    -0.207322    -1.183838     3.684294
 C     0.394186    -2.409458     3.969811
 C     1.401644    -2.896173     3.138599
 C     1.808191    -2.163280     2.024099
 C    -2.185995    -0.890943     0.333748
 C    -2.489664    -3.378136     0.627431
 C    -3.176519    -3.735829    -0.692817
 C    -1.533281    -4.478946     1.083229
 C    -4.392450     0.283262    -0.024145
 C    -5.222527    -0.469543    -1.066687
 C    -5.272325     0.977083     1.014299
 H     1.760633     2.467169    -1.554632
 H    -0.702134    -2.233169     0.430290
 H     1.485013     4.925712    -0.456658
 H    -3.945322    -1.402465     1.154730
 H     1.205416     4.619319     2.215123
 H     1.344373     1.993164     2.783762
 H    -1.263546     2.171260    -2.023022
 H    -1.726330     4.622499    -0.942088
 H    -2.210924     4.287211     1.695555
 H    -2.058759     1.644767     2.245833
 H     2.963290    -2.300028    -1.098149
 H     5.350274    -2.942596    -1.323077
 H     7.132955    -1.428034    -0.472550
 H     6.521045     0.719950     0.623422
 H     4.135423     1.347326     0.884478
 H    -0.291896     0.494617     2.339418
 H    -0.995410    -0.793620     4.329988
 H     0.078496    -2.984769     4.841290
 H     1.878454    -3.852923     3.355340
 H     2.605664    -2.553700     1.390713
 H    -3.245640    -3.247050     1.419005
 H    -3.822510    -2.919691    -1.041932
 H    -3.789000    -4.639263    -0.569811
 H    -2.418668    -3.923320    -1.466362
 H    -0.743048    -4.629524     0.331891
 H    -2.076419    -5.424839     1.199115
 H    -1.063593    -4.219631     2.041412
 H    -3.778530     1.027465    -0.541577
 H    -4.571892    -0.902410    -1.838427
 H    -5.926820     0.219100    -1.552786
 H    -5.805943    -1.274701    -0.592987
 H    -5.878245     0.236511     1.558622
 H    -5.957917     1.679047     0.522235
 H    -4.660817     1.530350     1.738824


   70
Compound 4a*, scf done: -3480.541796
Pd    -0.056752     0.454140    -0.352015
Fe    -0.115625    -2.335836     0.359680
Cl     0.149659     2.724891    -1.002705
 P     2.121926     0.155311     0.012641
 N    -2.115092     0.096273    -0.529865
 N    -2.921120     2.149051     0.117745
 N    -4.291007     0.300125     0.374569
 C     1.867020    -1.562142     0.438003
 C     1.770945    -2.643518    -0.495832
 C     1.350015    -3.788098     0.222404
 C     1.148683    -3.418261     1.584794
 C     1.438403    -2.040250     1.721732
 C    -1.920147    -1.230190    -0.170543
 C    -1.631862    -2.304020    -1.085869
 C    -1.641285    -3.511339    -0.351049
 C    -1.856984    -3.199857     1.026076
 C    -1.980594    -1.796834     1.153943
 C     3.223181     0.232332    -1.423520
 C     4.612011     0.161312    -1.267566
 C     5.430841     0.177961    -2.393064
 C     4.866594     0.267234    -3.667107
 C     3.483214     0.345286    -3.820421
 C     2.656981     0.333176    -2.697795
 C     2.906009     0.958642     1.432310
 C     2.590304     2.292286     1.713671
 C     3.212591     2.935147     2.781952
 C     4.140193     2.249990     3.566120
 C     4.451120     0.918229     3.287514
 C     3.835658     0.268389     2.220898
 C    -3.110117     0.828785    -0.012698
 C    -3.962542     3.162757     0.327358
 C    -3.259237     4.483204     0.638140
 C    -4.875917     3.291385    -0.896450
 C    -4.926628    -0.927327    -0.141643
 C    -5.935763    -0.569516    -1.236077
 C    -5.579207    -1.678046     1.017790
 H     1.990897    -2.585600    -1.559293
 H    -1.993764     2.480349    -0.150888
 H     1.170534    -4.771871    -0.202422
 H    -4.940389     0.954672     0.798736
 H     0.789784    -4.071488     2.375411
 H     1.363118    -1.446582     2.629652
 H    -1.496652    -2.184645    -2.157378
 H    -1.460164    -4.503585    -0.755099
 H    -1.869015    -3.916510     1.842856
 H    -2.149596    -1.232677     2.068119
 H     5.055499     0.100264    -0.271651
 H     6.513592     0.125015    -2.275495
 H     5.512301     0.283489    -4.546089
 H     3.044259     0.426320    -4.815188
 H     1.573278     0.416173    -2.807666
 H     1.859773     2.819507     1.096179
 H     2.968648     3.974528     3.003759
 H     4.623454     2.755988     4.402944
 H     5.174430     0.382740     3.903147
 H     4.074378    -0.776209     2.007320
 H    -4.555218     2.879777     1.212806
 H    -2.620398     4.391893     1.526235
 H    -4.001990     5.269795     0.817868
 H    -2.634876     4.789243    -0.214510
 H    -4.289693     3.631430    -1.761325
 H    -5.667160     4.026662    -0.699322
 H    -5.351731     2.336312    -1.157314
 H    -4.141943    -1.552704    -0.579125
 H    -6.736511     0.068636    -0.832057
 H    -6.398612    -1.482222    -1.633993
 H    -5.445952    -0.038709    -2.063889
 H    -4.835018    -1.947522     1.778554
 H    -6.056972    -2.595458     0.650860
 H    -6.354912    -1.057012     1.490092
