75
trans-5 - vacuum
Pd     0.508619     0.499217     0.115011
Cl     0.380513     1.028057    -2.164094
Cl     0.727531     0.074809     2.349224
Fe    -2.641441    -2.135816    -1.097441
 P    -1.789452     0.946396     0.322835
 P     2.712008    -0.184435    -0.259749
 O     1.892037    -3.616208    -0.755687
 N     0.382440    -2.231641    -1.733644
 H     0.257839    -1.297389    -2.110818
 C    -0.761993    -2.924635    -1.293832
 C    -1.685112    -3.645209    -2.097608
 H    -1.639001    -3.741822    -3.171546
 C    -2.682992    -4.172210    -1.239290
 H    -3.545238    -4.743244    -1.548360
 C    -2.370908    -3.787103     0.092523
 H    -2.953620    -4.018401     0.971071
 C    -1.185342    -3.016020     0.060476
 H    -0.672125    -2.564422     0.896662
 C    -2.844238    -0.138451    -0.663658
 C    -2.736922    -0.344607    -2.075687
 H    -1.966219     0.071043    -2.705096
 C    -3.808918    -1.174381    -2.481838
 H    -3.982737    -1.529793    -3.486285
 C    -4.578206    -1.501134    -1.335505
 H    -5.440787    -2.149769    -1.311208
 C    -3.991030    -0.867030    -0.214480
 H    -4.335246    -0.928203     0.805681
 C    -2.175299     2.622568    -0.263199
 C    -3.341869     2.915964    -0.963007
 H    -4.042537     2.124896    -1.203363
 C    -3.606268     4.218522    -1.359632
 H    -4.514151     4.438634    -1.909646
 C    -2.712797     5.234938    -1.055603
 H    -2.920990     6.251889    -1.368372
 C    -1.548447     4.947539    -0.357198
 H    -0.844469     5.737775    -0.122821
 C    -1.276948     3.645800     0.031562
 H    -0.360357     3.416651     0.565468
 C    -2.552123     0.864437     1.973884
 C    -2.469774    -0.320134     2.706287
 H    -1.926972    -1.165752     2.305770
 C    -3.068283    -0.416747     3.950747
 H    -2.994889    -1.342627     4.509589
 C    -3.738898     0.672593     4.489623
 H    -4.198272     0.598203     5.468830
 C    -3.811185     1.857289     3.775216
 H    -4.328885     2.714472     4.190392
 C    -3.222999     1.953974     2.521872
 H    -3.291573     2.883974     1.971465
 C     1.626425    -2.566746    -1.304205
 C     2.677010    -1.498064    -1.556211
 H     2.468443    -0.953998    -2.480199
 H     3.655966    -1.972736    -1.626561
 C     3.838980     1.062246    -0.961284
 C     3.400194     2.355420    -1.224689
 H     2.367331     2.619179    -1.035138
 C     4.276426     3.295644    -1.748450
 H     3.925365     4.301031    -1.950528
 C     5.591255     2.949859    -2.016246
 H     6.273645     3.685198    -2.427459
 C     6.036243     1.660728    -1.753611
 H     7.065558     1.387292    -1.955670
 C     5.167030     0.722877    -1.223335
 H     5.528933    -0.274033    -0.995658
 C     3.678491    -0.851884     1.121374
 C     4.172115     0.052189     2.062546
 H     3.970878     1.112091     1.954847
 C     4.917585    -0.397094     3.137017
 H     5.297336     0.313500     3.862069
 C     5.169766    -1.754358     3.289523
 H     5.752470    -2.106544     4.133317
 C     4.668245    -2.656465     2.365941
 H     4.852937    -3.718092     2.484418
 C     3.920693    -2.212778     1.282834
 H     3.514469    -2.934003     0.582477

75
cis-5 - vacuum
Pd     0.566195     0.266326    -1.372613
Cl     2.253059    -0.206567    -2.906218
Cl    -0.784545     0.931826    -3.147474
Fe    -3.289917    -1.761803     0.053040
 P    -1.184174     1.068439    -0.077972
 P     2.103444    -0.446097     0.191522
 O     0.084250    -2.685941     2.864196
 N    -0.347362    -2.263180     0.676153
 H    -0.053543    -1.702561    -0.118279
 C    -1.610313    -2.845975     0.547782
 C    -2.151343    -3.289233    -0.688872
 H    -1.646709    -3.265478    -1.643077
 C    -3.478981    -3.726670    -0.442721
 H    -4.164959    -4.104466    -1.185016
 C    -3.753671    -3.548764     0.937107
 H    -4.683608    -3.777837     1.434217
 C    -2.600904    -2.996905     1.555225
 H    -2.473061    -2.767583     2.599907
 C    -2.767418     0.203812    -0.198530
 C    -3.291292    -0.345439    -1.413156
 H    -2.749459    -0.398560    -2.343943
 C    -4.613057    -0.781662    -1.170568
 H    -5.254830    -1.265987    -1.890658
 C    -4.926834    -0.522861     0.188156
 H    -5.850507    -0.769344     0.689633
 C    -3.800701     0.083968     0.791915
 H    -3.741036     0.404974     1.818959
 C    -1.560140     2.788368    -0.557498
 C    -2.803372     3.339968    -0.262069
 H    -3.576995     2.729466     0.188559
 C    -3.063988     4.669021    -0.557483
 H    -4.039242     5.086675    -0.334789
 C    -2.083434     5.458534    -1.139728
 H    -2.289750     6.496973    -1.372951
 C    -0.843127     4.912784    -1.435441
 H    -0.077939     5.519382    -1.905794
 C    -0.583560     3.581018    -1.153116
 H     0.373019     3.148281    -1.421943
 C    -0.875591     1.285615     1.714588
 C    -1.300838     0.373109     2.677505
 H    -1.857293    -0.505958     2.382816
 C    -0.995020     0.562549     4.017236
 H    -1.325331    -0.167668     4.746594
 C    -0.253459     1.664122     4.414532
 H    -0.014286     1.811623     5.461492
 C     0.183656     2.574920     3.462635
 H     0.767406     3.438385     3.760386
 C    -0.124358     2.388967     2.124998
 H     0.217291     3.114527     1.396429
 C     0.354187    -2.118862     1.827375
 C     1.501587    -1.117327     1.793849
 H     2.343953    -1.583017     2.309446
 H     1.162179    -0.282779     2.411933
 C     3.197816     0.926416     0.672487
 C     3.735253     1.718621    -0.344292
 H     3.489876     1.498297    -1.378208
 C     4.582888     2.768866    -0.033029
 H     4.996335     3.374701    -0.831122
 C     4.898846     3.046372     1.289820
 H     5.559779     3.871441     1.530211
 C     4.366941     2.264683     2.303165
 H     4.610548     2.473266     3.338710
 C     3.521436     1.207414     1.998437
 H     3.121138     0.609635     2.807209
 C     3.211670    -1.804772    -0.308831
 C     4.519455    -1.847848     0.164612
 H     4.918010    -1.022609     0.743460
 C     5.327875    -2.940046    -0.115289
 H     6.348598    -2.958322     0.249210
 C     4.833553    -3.998591    -0.860384
 H     5.465896    -4.851220    -1.079993
 C     3.530412    -3.958499    -1.335660
 H     3.142554    -4.775833    -1.932326
 C     2.724771    -2.864704    -1.068893
 H     1.724928    -2.823096    -1.482189

75
trans-5 - chloroform
Pd     0.526241     0.485809     0.123859
Cl     0.428889     0.988309    -2.162476
Cl     0.737517     0.083715     2.373479
Fe    -2.687659    -2.111066    -1.092494
 P    -1.773200     0.966526     0.317766
 P     2.719851    -0.232897    -0.258437
 O     1.796411    -3.671339    -0.626621
 N     0.341251    -2.279503    -1.669760
 H     0.245508    -1.361946    -2.092117
 C    -0.829733    -2.946428    -1.258744
 C    -1.753919    -3.635705    -2.089631
 H    -1.691551    -3.720560    -3.163911
 C    -2.782268    -4.145335    -1.256421
 H    -3.653913    -4.687868    -1.589615
 C    -2.488603    -3.781963     0.085748
 H    -3.095612    -4.005670     0.949778
 C    -1.283778    -3.039416     0.086235
 H    -0.780286    -2.609226     0.938974
 C    -2.840466    -0.109221    -0.664389
 C    -2.728571    -0.321812    -2.075508
 H    -1.942730     0.068873    -2.701786
 C    -3.819564    -1.122555    -2.488928
 H    -3.993832    -1.477220    -3.493611
 C    -4.606395    -1.425222    -1.348101
 H    -5.485603    -2.051420    -1.328964
 C    -4.011119    -0.805203    -0.223510
 H    -4.367825    -0.856178     0.792844
 C    -2.141998     2.643116    -0.275959
 C    -3.330141     2.947277    -0.935490
 H    -4.054002     2.166644    -1.138248
 C    -3.588249     4.249087    -1.338981
 H    -4.512925     4.477546    -1.856467
 C    -2.666754     5.254502    -1.081977
 H    -2.870235     6.270772    -1.399710
 C    -1.481345     4.956685    -0.423880
 H    -0.756581     5.737889    -0.225930
 C    -1.216757     3.654969    -0.027809
 H    -0.284594     3.419647     0.475055
 C    -2.522462     0.898923     1.975188
 C    -2.515689    -0.304710     2.681266
 H    -2.053014    -1.182512     2.249559
 C    -3.095818    -0.384865     3.935836
 H    -3.086395    -1.327153     4.471476
 C    -3.671954     0.740092     4.511535
 H    -4.118369     0.677994     5.497456
 C    -3.668080     1.943050     3.823438
 H    -4.112389     2.826905     4.266623
 C    -3.098497     2.023465     2.559723
 H    -3.108735     2.968272     2.030718
 C     1.566918    -2.629509    -1.214559
 C     2.652275    -1.605351    -1.492759
 H     2.471454    -1.101318    -2.444602
 H     3.614941    -2.114763    -1.532749
 C     3.823497     0.989308    -1.027753
 C     3.441692     2.324316    -1.112507
 H     2.464375     2.626068    -0.755654
 C     4.303082     3.262981    -1.663339
 H     3.998130     4.301228    -1.724212
 C     5.545109     2.871721    -2.139058
 H     6.215524     3.604444    -2.573592
 C     5.932403     1.539954    -2.056621
 H     6.904411     1.231268    -2.423665
 C     5.079391     0.603069    -1.497461
 H     5.401378    -0.429565    -1.418380
 C     3.711464    -0.846876     1.131845
 C     4.331613     0.087716     1.961788
 H     4.233489     1.148073     1.757374
 C     5.082028    -0.331211     3.046796
 H     5.562312     0.403145     3.683151
 C     5.216930    -1.686752     3.318323
 H     5.805216    -2.014429     4.167908
 C     4.595822    -2.618151     2.500985
 H     4.695092    -3.677467     2.708904
 C     3.841234    -2.204671     1.411024
 H     3.352296    -2.944213     0.786933

75
cis-5 - chloroform
Pd     0.619919     0.481183    -1.321067
Cl     2.460267     0.317052    -2.775836
Cl    -0.699112     1.120260    -3.159219
Fe    -3.135825    -1.926120    -0.027487
 P    -1.241423     1.065730    -0.060931
 P     2.133404    -0.327451     0.221366
 O     0.263737    -2.640258     2.909893
 N    -0.225225    -2.192533     0.740155
 H     0.033396    -1.615971    -0.052606
 C    -1.431667    -2.882978     0.587249
 C    -1.879978    -3.413829    -0.652102
 H    -1.327060    -3.401524    -1.579189
 C    -3.190087    -3.920513    -0.450564
 H    -3.815690    -4.367836    -1.207482
 C    -3.544187    -3.704532     0.905847
 H    -4.484076    -3.967313     1.366408
 C    -2.459971    -3.056466     1.554047
 H    -2.410256    -2.770656     2.591803
 C    -2.728573     0.066382    -0.283136
 C    -3.112606    -0.542004    -1.522255
 H    -2.498420    -0.577212    -2.407308
 C    -4.418271    -1.063815    -1.376759
 H    -4.964606    -1.607023    -2.132699
 C    -4.858362    -0.800262    -0.054108
 H    -5.800851    -1.101585     0.377540
 C    -3.828624    -0.107511     0.624385
 H    -3.873459     0.234752     1.645646
 C    -1.738402     2.755584    -0.540441
 C    -3.062556     3.164377    -0.411836
 H    -3.823094     2.462185    -0.092439
 C    -3.419222     4.472458    -0.705689
 H    -4.455009     4.778407    -0.613367
 C    -2.457169     5.382366    -1.118696
 H    -2.738401     6.403533    -1.349288
 C    -1.135339     4.979068    -1.246919
 H    -0.380159     5.680958    -1.581066
 C    -0.777918     3.669823    -0.966574
 H     0.250447     3.353474    -1.099796
 C    -1.041365     1.277818     1.745538
 C    -1.454600     0.319906     2.668665
 H    -1.925965    -0.591099     2.327740
 C    -1.261058     0.516480     4.028309
 H    -1.587874    -0.243053     4.728722
 C    -0.644583     1.670647     4.486023
 H    -0.492593     1.823638     5.548098
 C    -0.224959     2.630521     3.574809
 H     0.254501     3.538907     3.921066
 C    -0.422442     2.438238     2.216817
 H    -0.100141     3.205435     1.523436
 C     0.475114    -2.023124     1.884085
 C     1.534714    -0.933688     1.850693
 H     2.398907    -1.295095     2.411288
 H     1.113934    -0.098343     2.414731
 C     3.388131     0.904183     0.676695
 C     4.510762     1.079797    -0.133207
 H     4.639549     0.465796    -1.015021
 C     5.453641     2.044009     0.183654
 H     6.323004     2.168999    -0.451291
 C     5.286001     2.846667     1.303660
 H     6.025628     3.600291     1.548359
 C     4.169504     2.680550     2.109104
 H     4.031214     3.301947     2.986315
 C     3.223527     1.714922     1.799037
 H     2.359165     1.607297     2.441795
 C     3.043081    -1.807902    -0.328617
 C     4.194545    -2.188078     0.360139
 H     4.596279    -1.558517     1.146413
 C     4.845519    -3.368291     0.036517
 H     5.745155    -3.648571     0.571984
 C     4.345417    -4.185373    -0.967253
 H     4.854157    -5.108692    -1.219467
 C     3.195910    -3.815927    -1.650160
 H     2.803572    -4.447098    -2.438873
 C     2.549406    -2.630252    -1.337066
 H     1.671256    -2.335537    -1.897922

74
cation of 9
Pd     0.379780    -0.754419     0.348512
Fe     3.226461    -0.709427     0.152348
 P     0.465431     1.455434     0.030521
 P    -1.752200    -1.501339     0.066165
 N     0.900877    -2.784859     0.564425
 H     0.790245    -3.070083     1.533466
 C     2.268015    -2.588703     0.274067
 C     3.284630    -2.465218     1.258552
 H     3.153310    -2.552741     2.327145
 C     4.502736    -2.249218     0.574654
 H     5.469462    -2.124380     1.037732
 C     4.235685    -2.207900    -0.816930
 H     4.961907    -2.040874    -1.597553
 C     2.847895    -2.383920    -1.014699
 H     2.339474    -2.400995    -1.965959
 C     2.229932     1.181331     0.136618
 C     2.981943     0.971544     1.349205
 H     2.582063     0.995741     2.351634
 C     4.333928     0.809713     0.996237
 H     5.149480     0.652573     1.686038
 C     4.432582     0.848103    -0.420084
 H     5.339678     0.732479    -0.994020
 C     3.143714     1.046010    -0.955041
 H     2.891484     1.131367    -2.000738
 C    -0.011761     2.595395     1.327534
 C     0.855307     3.611302     1.736907
 H     1.846090     3.698511     1.305847
 C     0.442011     4.520991     2.696453
 H     1.113894     5.309460     3.013800
 C    -0.829901     4.425781     3.244731
 H    -1.148753     5.140887     3.993862
 C    -1.694359     3.419040     2.836924
 H    -2.686405     3.347058     3.266340
 C    -1.288796     2.502032     1.881632
 H    -1.964628     1.712367     1.573530
 C     0.065250     2.136734    -1.578725
 C     0.077134     1.302833    -2.698355
 H     0.269394     0.241020    -2.584680
 C    -0.171485     1.830307    -3.953377
 H    -0.158753     1.184883    -4.823474
 C    -0.449293     3.184065    -4.093920
 H    -0.647415     3.595207    -5.076823
 C    -0.481868     4.011090    -2.980126
 H    -0.704632     5.065449    -3.091505
 C    -0.225656     3.493547    -1.720386
 H    -0.251496     4.144010    -0.854235
 C     0.043415    -3.614511    -0.309003
 H     0.280059    -4.674209    -0.174347
 H     0.263623    -3.350762    -1.343280
 C    -1.404560    -3.323962     0.042609
 H    -1.628066    -3.674576     1.054888
 H    -2.092148    -3.846642    -0.625107
 C    -2.943172    -1.244052     1.389349
 C    -4.303616    -1.475618     1.175252
 H    -4.670898    -1.729183     0.187478
 C    -5.191151    -1.378545     2.234411
 H    -6.246430    -1.559036     2.068160
 C    -4.731192    -1.053861     3.503714
 H    -5.430588    -0.980203     4.328160
 C    -3.380032    -0.820379     3.719628
 H    -3.023661    -0.562867     4.709902
 C    -2.485990    -0.913055     2.665162
 H    -1.430915    -0.717792     2.830465
 C    -2.539093    -1.065751    -1.491658
 C    -2.428110    -1.878005    -2.620539
 H    -1.894074    -2.820385    -2.582650
 C    -3.026141    -1.497910    -3.812056
 H    -2.951156    -2.141980    -4.680113
 C    -3.733812    -0.307186    -3.886209
 H    -4.211311    -0.018786    -4.815162
 C    -3.839466     0.510255    -2.768498
 H    -4.397031     1.437515    -2.823474
 C    -3.240584     0.139050    -1.577526
 H    -3.339119     0.779954    -0.708218
